# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_re29
_database_code_depnum_ccdc_archive 'CCDC 2255864'
loop_
_audit_author_name
_audit_author_address
'Joachim Ballmann'
;University of Heidelberg
Germany
;
_audit_update_record             
;
2023-07-18 deposited with the CCDC.	2023-08-02 downloaded from the CCDC.
;
_audit_creation_date             2023-07-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
joachim.ballmann@uni-heidelberg.de
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C46 H28 Cl4 N8 O2, 2(C6 H5 Cl), 2 [C6H5Cl]'
_chemical_formula_sum            'C70 H48 Cl8 N8 O2'
_chemical_formula_weight         1316.76
_chemical_melting_point          ?
_exptl_crystal_description       irregular
_exptl_crystal_colour            'light orange'
_diffrn_ambient_temperature      120(1)
_chemical_oxdiff_formula         'C46H28Cl4N8O2 (C6H5Cl)4'
_chemical_oxdiff_usercomment     re242b
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration .
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   28.9316(3)
_cell_length_b                   13.97170(10)
_cell_length_c                   31.8610(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.0840(10)
_cell_angle_gamma                90
_cell_volume                     12242.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    65893
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      70.5710
_cell_measurement_theta_min      3.4300
_shelx_estimated_absorpt_T_max   0.702
_shelx_estimated_absorpt_T_min   0.462
_exptl_absorpt_coefficient_mu    3.805
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.51a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             5408
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
7 -3 15 0.0563
10 3 12 0.0651
5 9 -4 0.0850
-9 0 -14 0.0514
-10 -5 -9 0.0859
4 -1 18 0.0492
18 1 -10 0.0635
-2 1 -19 0.0526
-19 -1 7 0.0327
-7 6 15 0.0812
9 -6 -14 0.0819
10 -1 -20 0.0571
0 0 20 0.0472
18 -2 -6 0.0649
-13 1 19 0.0539
12 1 -19 0.0457
17 1 -13 0.0548
16 5 -5 0.0728
-7 1 -16 0.0514
5 -2 17 0.0492
11 5 -16 0.0580
-1 8 9 0.0862

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7.2070 -2.7783 14.6591 0.0578 0.2497 0.9666
10.1268 2.6457 12.0750 -0.0868 -0.3555 0.9306
4.5467 8.7030 -4.3580 -0.2317 -0.9701 -0.0727
-9.3279 -0.3325 -13.8608 0.0259 0.1005 -0.9946
-10.1685 -4.8825 -9.2283 0.1442 0.5970 -0.7892
4.3881 -0.8322 17.5322 0.2467 0.0438 0.9681
18.3901 0.9844 -9.6448 -0.9370 -0.1753 0.3023
-2.1340 0.9519 -18.6964 -0.3611 -0.0652 -0.9302
-18.6988 -0.8269 6.5727 0.8760 0.1642 -0.4534
-7.0998 5.8906 15.4016 0.6772 -0.6402 0.3627
9.0201 -6.2923 -13.6337 -0.7112 0.6729 -0.2033
10.0070 -1.1450 -19.8766 -0.8705 0.1127 -0.4791
0.0448 0.2560 19.6416 0.4713 -0.0597 0.8800
18.4364 -1.7028 -5.8964 -0.8638 0.1139 0.4908
-12.6249 1.3585 18.5737 0.9416 -0.1223 0.3138
11.6392 1.3396 -19.1364 -0.9019 -0.1689 -0.3975
17.4058 1.1309 -12.9136 -0.9766 -0.1817 0.1151
15.8435 4.8621 -4.7694 -0.6998 -0.5979 0.3910
-7.1138 1.2521 -15.5591 -0.0916 -0.0809 -0.9925
4.8915 -2.0422 16.7852 0.2025 0.1758 0.9634
10.6664 4.6747 -16.2636 -0.7767 -0.5357 -0.3313
-0.5151 8.2045 8.5418 0.2709 -0.9131 0.3046

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            263094
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.938
_diffrn_reflns_theta_min         3.484
_diffrn_ambient_environment      N~2~
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00  70.00   1.00    1.50    --    0.00  38.00-150.00   37
  2  ω    -27.00  73.00   1.00    1.50    --    0.00  38.00 -60.00  100
  3  ω    -26.00  10.00   1.00    1.50    --    0.00  38.00-150.00   36
  4  ω    -23.00  29.00   1.00    1.50    --    0.00  38.00  30.00   52
  5  ω     31.00  73.00   1.00    1.50    --    0.00  38.00  30.00   42
  6  ω    -37.00   5.00   1.00    1.50    --   12.00 116.00 112.15   42
  7  ω    -20.00   5.00   1.00   10.00    --   28.00 113.00-111.06   25
  8  ω    -39.00 -14.00   1.00   10.00    --   32.00 146.00  98.75   25
  9  ω     -8.00  17.00   1.00   10.00    --   36.00 101.00 -41.81   25
 10  ω      1.00  26.00   1.00   10.00    --   40.00  91.00 -69.45   25
 11  ω      5.00  32.00   1.00   10.00    --   44.00  90.00 146.20   27
 12  ω      5.00  30.00   1.00   10.00    --   44.00  90.00  73.49   25
 13  ω     14.00  39.00   1.00   10.00    --   48.00  82.00  17.62   25
 14  ω     13.00  38.00   1.00   10.00    --   48.00  83.00  57.42   25
 15  ω     13.00  38.00   1.00   10.00    --   48.00  83.00 134.16   25
 16  ω     19.00  44.00   1.00   10.00    --   52.00  79.00  62.70   25
 17  ω     18.00  43.00   1.00   10.00    --   52.00  82.00 -76.05   25
 18  ω     18.00  44.00   1.00   10.00    --   52.00  82.00-118.29   26
 19  ω     18.00  43.00   1.00   10.00    --   52.00  82.00 -32.27   25
 20  ω     18.00  43.00   1.00   10.00    --   52.00  81.00-154.96   25
 21  ω     19.00  44.00   1.00   10.00    --   52.00  80.00  27.72   25
 22  ω    -86.00  -2.00   1.00   10.00    --  -53.50 125.00 -60.00   84
 23  ω    -81.00  -2.00   1.00   10.00    --  -53.50 125.00-180.00   79
 24  ω    -93.00  -2.00   1.00   10.00    --  -53.50 125.00  60.00   91
 25  ω     28.00  54.00   1.00   10.00    --   60.00  77.00 -57.54   26
 26  ω     30.00 129.00   1.00   10.00    --   60.00  75.00-144.38   99
 27  ω     61.00 131.00   1.00   10.00    --   60.00  77.00 -57.54   70
 28  ω     29.00  66.00   1.00   10.00    --   60.00  76.00  86.85   37
 29  ω     75.00 101.00   1.00   10.00    --   64.00  76.00 -93.17   26
 30  ω     33.00  59.00   1.00   10.00    --   64.00  76.00 -93.17   26
 31  ω     35.00 114.00   1.00   10.00    --   64.00  73.00  40.34   79
 32  ω     33.00 134.00   1.00   10.00    --   64.00  77.00 106.25  101
 33  ω     35.00  66.00   1.00   10.00    --   64.00  72.00  60.71   31
 34  ω     34.00  83.00   1.00   10.00    --   64.00  75.00 163.58   49
 35  ω     39.00  64.00   1.00   10.00    --   68.00  74.00 134.90   25
 36  ω     36.00  64.00   1.00   10.00    --   68.00  77.00-144.93   28
 37  ω     36.00  62.00   1.00   10.00    --   68.00  77.00   5.89   26
 38  ω     36.00  63.00   1.00   10.00    --   68.00  77.00 -26.44   27
 39  ω     76.00 101.00   1.00   10.00    --   68.00  77.00   5.89   25
 40  ω     40.00  96.00   1.00   10.00    --   72.00  77.00 177.99   56
 41  ω     97.00 142.00   1.00   10.00    --   72.00  77.00  69.85   45
 42  ω     41.00  93.00   1.00   10.00    --   72.00  77.00  69.85   52
 43  ω     40.00  74.00   1.00   10.00    --   72.00  77.00 161.30   34
 44  ω    117.00 142.00   1.00   10.00    --   72.00  77.00 177.99   25
 45  ω     42.00  68.00   1.00   10.00    --   72.00  74.00-129.16   26
 46  ω    117.00 142.00   1.00   10.00    --   72.00  77.00 161.30   25
 47  ω     48.00  83.00   1.00   10.00    --   76.00  73.00 131.04   35
 48  ω     45.00  80.00   1.00   10.00    --   76.00  75.00  49.77   35
 49  ω     46.00  71.00   1.00   10.00    --   76.00  75.00 -43.34   25
 50  ω    121.00 147.00   1.00   10.00    --   76.00  75.00 -43.34   26
 51  ω     49.00  75.00   1.00   10.00    --   80.00  75.00-112.76   26
 52  ω     48.00  77.00   1.00   10.00    --   80.00  77.00 -86.08   29
 53  ω     51.00  77.00   1.00   10.00    --   80.00  72.00   9.33   26
 54  ω     48.00 108.00   1.00   10.00    --   80.00  77.00  18.34   60
 55  ω     49.00  93.00   1.00   10.00    --   80.00  76.00 -65.35   44
 56  ω    126.00 151.00   1.00   10.00    --   80.00  76.00-161.29   25
 57  ω     49.00  92.00   1.00   10.00    --   80.00  76.00-161.29   43
 58  ω     49.00 135.00   1.00   10.00    --   80.00  77.00  92.61   86
 59  ω     53.00  79.00   1.00   20.00    --   84.00  76.00 -28.58   26
 60  ω     52.00  78.00   1.00   20.00    --   84.00  77.00  73.25   26
 61  ω     58.00  92.00   1.00   20.00    --   84.00  66.00 128.72   34
 62  ω     52.00  79.00   1.00   20.00    --   84.00  77.00-107.17   27
 63  ω     53.00  99.00   1.00   20.00    --   84.00  77.00 172.46   46
 64  ω     53.00  80.00   1.00   20.00    --   84.00  76.00-130.20   27
 65  ω     53.00  79.00   1.00   20.00    --   84.00  76.00 144.08   26
 66  ω    120.00 147.00   1.00   20.00    --   84.00  77.00  73.25   27
 67  ω     58.00  83.00   1.00   20.00    --   88.00  76.00  80.09   25
 68  ω     58.00  84.00   1.00   20.00    --   88.00  74.00 -30.82   26
 69  ω     59.00 116.00   1.00   20.00    --   88.00  73.00  31.67   57
 70  ω     57.00  90.00   1.00   20.00    --   88.00  76.00 155.57   33
 71  ω     57.00  82.00   1.00   20.00    --   88.00  77.00 -63.24   25
 72  ω     63.00  93.00   1.00   20.00    --   92.00  73.00-151.64   30
 73  ω     60.00 105.00   1.00   20.00    --   92.00  77.00 162.56   45
 74  ω     61.00  87.00   1.00   20.00    --   92.00  75.00  43.40   26
 75  ω     63.00  96.00   1.00   20.00    --   92.00  76.00  -6.85   33
 76  ω     65.00  96.00   1.00   20.00    --   92.00  69.00 132.30   31
 77  ω     65.00  97.00   1.00   20.00    --   96.00  76.00 -94.81   32
 78  ω     65.00 166.00   1.00   20.00    --   96.00  76.00-174.27  101
 79  ω     95.00 166.00   1.00   20.00    --   96.00  76.00  59.59   71
 80  ω     65.00  91.00   1.00   20.00    --   96.00  76.00  59.59   26
 81  ω    136.00 165.00   1.00   20.00    --   96.00  77.00 -77.31   29
 82  ω     69.00  94.00   1.00   20.00    --   96.00  71.00-123.26   25
 83  ω    116.00 158.00   1.00   20.00    --   96.00  76.00 -41.93   42
 84  ω     66.00  93.00   1.00   20.00    --   96.00  76.00 -41.93   27
 85  ω     69.00  96.00   1.00   20.00    --   96.00  70.00-111.82   27
 86  ω     65.00  91.00   1.00   20.00    --   96.00  75.00  92.86   26
 87  ω     64.00 101.00   1.00   20.00    --   96.00  77.00 -77.31   37
 88  ω     71.00 102.00   1.00   20.00    --  100.00  72.00   4.46   31
 89  ω     74.00 116.00   1.00   20.00    --  100.00  69.00 123.90   42
 90  ω     80.00 108.00   1.00   20.00    --  108.00  71.00  -4.71   28
 91  ω     79.00 178.00   1.00   20.00    --  109.50  74.00 -59.68   99
 92  ω     85.00 176.00   1.00   20.00    --  109.50 143.00 -27.17   91
 93  ω    152.00 178.00   1.00   20.00    --  109.50  77.00   0.00   26
 94  ω     80.00 127.00   1.00   20.00    --  109.50  77.00   0.00   47
 95  ω     78.00 123.00   1.00   20.00    --  109.50  77.00  90.00   45
 96  ω     78.00 149.00   1.00   20.00    --  109.50  77.00 -90.00   71
 97  ω    134.00 173.00   1.00   20.00    --  109.50 148.00-171.77   39
 98  ω     79.00 166.00   1.00   20.00    --  109.50  77.00  30.00   87
 99  ω     79.00 171.00   1.00   20.00    --  109.50  77.00-120.00   92
100  ω     78.00 161.00   1.00   20.00    --  109.50  77.00 -30.00   83
101  ω     85.00 177.00   1.00   20.00    --  109.50 142.00  54.53   92
102  ω     79.00 149.00   1.00   20.00    --  109.50  77.00-180.00   70
103  ω     78.00 177.00   1.00   20.00    --  109.50  77.00-150.00   99
104  ω    128.00 153.00   1.00   20.00    --  109.50  77.00  60.00   25
105  ω     79.00 120.00   1.00   20.00    --  109.50  77.00  60.00   41
106  ω     78.00 177.00   1.00   20.00    --  109.50  77.00 120.00   99
107  ω     78.00 149.00   1.00   20.00    --  109.50  77.00 150.00   71
108  ω    105.00 171.00   1.00   20.00    --  109.50 149.00-110.76   66
109  ω    111.00 165.00   1.00   20.00    --  109.50 126.00  84.95   54
110  ω    113.00 159.00   1.00   20.00    --  109.50 129.00 165.20   46
111  ω    116.00 171.00   1.00   20.00    --  109.50 149.00 -62.05   55
112  ω    117.00 178.00   1.00   20.00    --  109.50 141.00  21.35   61
113  ω    135.00 160.00   1.00   20.00    --  109.50 124.00-146.62   25
114  ω    104.00 175.00   1.00   20.00    --  109.50 145.00 120.62   71
115  ω     79.00 104.00   1.00   20.00    --  109.50  75.00  17.77   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0386570000
_diffrn_orient_matrix_UB_12      0.0055901000
_diffrn_orient_matrix_UB_13      0.0240097000
_diffrn_orient_matrix_UB_21      -0.0044834000
_diffrn_orient_matrix_UB_22      -0.1099182000
_diffrn_orient_matrix_UB_23      -0.0015950000
_diffrn_orient_matrix_UB_31      0.0403051000
_diffrn_orient_matrix_UB_32      -0.0069806000
_diffrn_orient_matrix_UB_33      0.0447997000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17299
_reflns_number_total             23414
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.51a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1343
_refine_ls_number_reflns         23414
_refine_ls_number_restraints     323
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1064P)²+18.5229P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1982
_refine_ls_wR_factor_ref         0.2165
_refine_special_details          
;Due to disorder and fractional occupancies, four PhCl molecules 
had to be masked using OLEX2 solvent masks. For the reamaining 
four PhCl molecules in the asymmetric unit, SADI, SIMU, EADP, 
FLAT and AFIX 66 instructions were needed for an appropriate 
refinement. The positions of the atoms within the main residue 
were not affected by the use of solvent masks.,OLEX2 solvent masks
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 Cl8B-C59 \\sim Cl8A-C59
 with sigma of 0.02
 Cl15-C107 \\sim Cl11-C28
 with sigma of 0.02
 C112-C107 \\sim C74-C28
 with sigma of 0.02
 Cl7B-C73 \\sim C73-Cl7A
 with sigma of 0.01
 Cl8B-C59 \\sim C59-Cl8A
 with sigma of 0.01
 C107-C108 \\sim C28-C29
 with sigma of 0.02
 Cl7B-C73 \\sim Cl7A-C73
 with sigma of 0.02
 C108-C109 \\sim C29-C30
 with sigma of 0.02
 Cl2A-C15 \\sim C15-Cl2B
 with sigma of 0.01
 Cl15-C108 \\sim Cl11-C29
 with sigma of 0.02
 C110-C108 \\sim C56-C29
 with sigma of 0.02
 Cl2A-C15 \\sim Cl2B-C15
 with sigma of 0.02
 C112-C108 \\sim C74-C29
 with sigma of 0.02
 Cl1A-C9 \\sim C9-Cl1B
 with sigma of 0.01
 C107-C109 \\sim C28-C30
 with sigma of 0.02
 Cl1A-C9 \\sim Cl1B-C9
 with sigma of 0.02
 C107-C111 \\sim C28-C68
 with sigma of 0.02
 Cl18-C119 \\sim Cl13-C03I
 with sigma of 0.02
 C122-C121 \\sim C20-C32
 with sigma of 0.02
 C122-C123 \\sim C20-C03K
 with sigma of 0.02
 C124-C119 \\sim C6-C03I
 with sigma of 0.02
 C124-C123 \\sim C6-C03K
 with sigma of 0.02
 C121-C120 \\sim C32-C33
 with sigma of 0.02
 C120-C119 \\sim C33-C03I
 with sigma of 0.02
 Cl18-C124 \\sim Cl13-C6
 with sigma of 0.02
 Cl18-C120 \\sim Cl13-C33
 with sigma of 0.02
 C122-C124 \\sim C20-C6
 with sigma of 0.02
 C122-C120 \\sim C20-C33
 with sigma of 0.02
 C124-C120 \\sim C6-C33
 with sigma of 0.02
 C121-C119 \\sim C32-C03I
 with sigma of 0.02
 C121-C123 \\sim C32-C03K
 with sigma of 0.02
 C119-C123 \\sim C03I-C03K
 with sigma of 0.02
 Cl16-C101 \\sim Cl12-C125
 with sigma of 0.02
 C105-C104 \\sim C129-C128
 with sigma of 0.02
 C105-C106 \\sim C129-C130
 with sigma of 0.02
 C102-C101 \\sim C126-C125
 with sigma of 0.02
 C102-C103 \\sim C126-C127
 with sigma of 0.02
 C104-C103 \\sim C128-C127
 with sigma of 0.02
 C101-C106 \\sim C125-C130
 with sigma of 0.02
 Cl16-C102 \\sim Cl12-C126
 with sigma of 0.02
 Cl16-C106 \\sim Cl12-C130
 with sigma of 0.02
 C105-C101 \\sim C129-C125
 with sigma of 0.02
 C105-C103 \\sim C129-C127
 with sigma of 0.02
 C102-C104 \\sim C126-C128
 with sigma of 0.02
 C102-C106 \\sim C126-C130
 with sigma of 0.02
 C104-C106 \\sim C128-C130
 with sigma of 0.02
 C101-C103 \\sim C125-C127
 with sigma of 0.02
 C110-C109 \\sim C56-C30
 with sigma of 0.02
 C110-C111 \\sim C56-C68
 with sigma of 0.02
 C112-C111 \\sim C74-C68
 with sigma of 0.02
 Cl15-C112 \\sim Cl11-C74
 with sigma of 0.02
 C110-C112 \\sim C56-C74
 with sigma of 0.02
 C109-C111 \\sim C30-C68
 with sigma of 0.02
 C73A-C74A \\sim C73B-C74B
 with sigma of 0.02
 C73A-C72A \\sim C73B-C72B
 with sigma of 0.02
 C69-C70A \\sim C69-C70B
 with sigma of 0.02
 C70A-C75A \\sim C70B-C75B
 with sigma of 0.02
 C70A-C71A \\sim C70B-C71B
 with sigma of 0.02
 C75A-C74A \\sim C75B-C74B
 with sigma of 0.02
 C71A-C72A \\sim C71B-C72B
 with sigma of 0.02
 C73A-C75A \\sim C73B-C75B
 with sigma of 0.02
 C73A-C71A \\sim C73B-C71B
 with sigma of 0.02
 C69-C75A \\sim C69-C75B
 with sigma of 0.02
 C69-C71A \\sim C69-C71B
 with sigma of 0.02
 C70A-C74A \\sim C70B-C74B
 with sigma of 0.02
 C70A-C72A \\sim C70B-C72B
 with sigma of 0.02
 C75A-C71A \\sim C75B-C71B
 with sigma of 0.02
 C74A-C72A \\sim C74B-C72B
 with sigma of 0.02
 C29A-C28A \\sim C29B-C28B
 with sigma of 0.02
 C29A-C30A \\sim C29B-C30B
 with sigma of 0.02
 C28A-C27 \\sim C28B-C27
 with sigma of 0.02
 C28A-C33A \\sim C28B-C33B
 with sigma of 0.02
 C33A-C32A \\sim C33B-C32B
 with sigma of 0.02
 C30A-C31A \\sim C30B-C31B
 with sigma of 0.02
 C31A-C32A \\sim C31B-C32B
 with sigma of 0.02
 C29A-C27 \\sim C29B-C27
 with sigma of 0.02
 C29A-C33A \\sim C29B-C33B
 with sigma of 0.02
 C29A-C31A \\sim C29B-C31B
 with sigma of 0.02
 C28A-C30A \\sim C28B-C30B
 with sigma of 0.02
 C28A-C32A \\sim C28B-C32B
 with sigma of 0.02
 C27-C33A \\sim C27-C33B
 with sigma of 0.02
 C33A-C31A \\sim C33B-C31B
 with sigma of 0.02
 C30A-C32A \\sim C30B-C32B
 with sigma of 0.02
3. Restrained planarity
 C68, C56, C30, C29, C28, C74, Cl11
 with sigma of 0.1
 Cl11, C74, C28, C29, C68, C56, C30
 with sigma of 0.1
 C125, C130, C129, C128, C127, C126, Cl12
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C103 \\sim C104 \\sim C105 \\sim C106 \\sim C101 \\sim C102 \\sim Cl16: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2A
C71A \\sim C72A \\sim C73A \\sim C74A \\sim C75A \\sim C70A: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C70A \\sim C70B \\sim C75B \\sim C75A \\sim C71B \\sim C71A \\sim C72B \\sim
C72A \\sim C73A \\sim C73B \\sim C74A \\sim C74B: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
Uanis(Cl8A) = Uanis(Cl8B) = Uanis(Cl7B) = Uanis(Cl7A)
Uanis(Cl2A) = Uanis(Cl2B) = Uanis(Cl1A) = Uanis(Cl1B)
Uanis(C107) = Uanis(C112) = Uanis(C111) = Uanis(C28) = Uanis(C74) = Uanis(C108)
= Uanis(C56) = Uanis(C110) = Uanis(C68) = Uanis(C30) = Uanis(C109) = Uanis(C29)
Uanis(C29A) = Uanis(C30A) = Uanis(C31A) = Uanis(C32A) = Uanis(C33A) =
Uanis(C28A)
Uanis(C122) = Uanis(C121) = Uanis(C120) = Uanis(C119) = Uanis(C124) =
Uanis(C123) = Uanis(C03I) = Uanis(C33) = Uanis(C32) = Uanis(C20) = Uanis(C03K)
= Uanis(C6)
Uanis(Cl13) = Uanis(Cl18)
Uanis(C104) = Uanis(C105) = Uanis(C106) = Uanis(C101) = Uanis(C102) =
Uanis(C103) = Uanis(C126) = Uanis(C130) = Uanis(C125) = Uanis(C129) =
Uanis(C128) = Uanis(C127)
Uanis(Cl12) = Uanis(Cl16)
Uanis(Cl11) = Uanis(Cl15)
5. Others
 Sof(Cl8A)=Sof(Cl7A)=1-FVAR(1)
 Sof(Cl8B)=Sof(Cl7B)=FVAR(1)
 Sof(Cl2B)=Sof(Cl1B)=1-FVAR(2)
 Sof(Cl1A)=Sof(Cl2A)=FVAR(2)
 Sof(C33)=Sof(H33)=Sof(C32)=Sof(H32)=Sof(C20)=Sof(H20)=Sof(C03K)=Sof(H03K)=
 Sof(C6)=Sof(H6)=Sof(C03I)=Sof(Cl13)=1-FVAR(3)
 Sof(Cl18)=Sof(C122)=Sof(H122)=Sof(C124)=Sof(H124)=Sof(C121)=Sof(H121)=
 Sof(C120)=Sof(H120)=Sof(C119)=Sof(C123)=Sof(H123)=FVAR(3)
 Sof(C126)=Sof(H126)=Sof(C125)=Sof(C130)=Sof(H130)=Sof(C129)=Sof(H129)=
 Sof(C128)=Sof(H128)=Sof(C127)=Sof(H127)=Sof(Cl12)=1-FVAR(4)
 Sof(Cl16)=Sof(C105)=Sof(H105)=Sof(C102)=Sof(H102)=Sof(C104)=Sof(H104)=
 Sof(C101)=Sof(C106)=Sof(H106)=Sof(C103)=Sof(H103)=FVAR(4)
 Sof(C68)=Sof(H68)=Sof(C56)=Sof(H56)=Sof(C30)=Sof(H30)=Sof(C29)=Sof(H29)=
 Sof(C28)=Sof(C74)=Sof(H74)=Sof(Cl11)=1-FVAR(5)
 Sof(Cl15)=Sof(C110)=Sof(H110)=Sof(C112)=Sof(H112)=Sof(C107)=Sof(C108)=
 Sof(H108)=Sof(C109)=Sof(H109)=Sof(C111)=Sof(H111)=FVAR(5)
 Sof(H69C)=Sof(H69D)=Sof(C70B)=Sof(C71B)=Sof(H71B)=Sof(C72B)=Sof(H72B)=
 Sof(C73B)=Sof(H73B)=Sof(C74B)=Sof(H74B)=Sof(C75B)=Sof(H75B)=1-FVAR(6)
 Sof(C73A)=Sof(H73A)=Sof(H69A)=Sof(H69B)=Sof(C70A)=Sof(C75A)=Sof(H75A)=
 Sof(C71A)=Sof(H71A)=Sof(C74A)=Sof(H74A)=Sof(C72A)=Sof(H72A)=FVAR(6)
 Sof(H27C)=Sof(H27D)=Sof(C28B)=Sof(C29B)=Sof(H29B)=Sof(C30B)=Sof(H30B)=
 Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(H32B)=Sof(C33B)=Sof(H33B)=1-FVAR(7)
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=
 Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C28A)=Sof(H27A)=Sof(H27B)=FVAR(7)
6.a Secondary CH2 refined with riding coordinates:
 C41(H41A,H41B), C76(H76A,H76B), C34(H34A,H34B), C90(H90A,H90B), C69(H69A,
 H69B), C69(H69C,H69D), C48(H48A,H48B), C27(H27A,H27B), C27(H27C,H27D),
 C83(H83A,H83B)
6.b Aromatic/amide H refined with riding coordinates:
 C29A(H29A), C30A(H30A), C31A(H31A), C32A(H32A), C33A(H33A), C73A(H73A),
 C126(H126), C130(H130), C129(H129), C128(H128), C127(H127), C43(H43), C92(H92),
  C40(H40), C44(H44), C89(H89), C54(H54), C50(H50), C82(H82), C93(H93),
 C122(H122), C85(H85), C36(H36), C39(H39), C47(H47), C81(H81), C53(H53),
 C45(H45), C02Z(H02Z), C124(H124), C86(H86), C121(H121), C110(H110), C87(H87),
 C120(H120), C78(H78), C51(H51), C80(H80), C38(H38), C52(H52), C88(H88),
 C123(H123), C112(H112), C37(H37), C105(H105), C94(H94), C95(H95), C46(H46),
 C102(H102), C114(H114), C116(H116), C104(H104), C75A(H75A), C79(H79),
 C108(H108), C106(H106), C103(H103), C118(H118), C115(H115), C71A(H71A),
 C109(H109), C111(H111), C117(H117), C74A(H74A), C72A(H72A), C33(H33), C32(H32),
  C20(H20), C03K(H03K), C6(H6), C68(H68), C56(H56), C30(H30), C29(H29),
 C74(H74), C71B(H71B), C72B(H72B), C73B(H73B), C74B(H74B), C75B(H75B),
 C29B(H29B), C30B(H30B), C31B(H31B), C32B(H32B), C33B(H33B)
6.c Fitted hexagon refined as free rotating group:
 C29A(C30A,C31A,C32A,C33A,C28A), C126(C125,C130,C129,C128,C127), C33(C32,C20,
 C03K,C6,C03I), C28B(C29B,C30B,C31B,C32B,C33B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl3 Cl 0.87049(2) 0.24514(5) 0.26294(2) 0.03031(16) Uani 1 1 d . . . . .
Cl4 Cl 0.86815(3) 0.43440(5) 0.21126(2) 0.03054(16) Uani 1 1 d . . . . .
Cl6 Cl 0.62523(2) 0.53772(5) 0.24086(2) 0.03144(16) Uani 1 1 d . . . . .
Cl5 Cl 0.64117(3) 0.34824(5) 0.29478(2) 0.03166(17) Uani 1 1 d . . . . .
Cl1A Cl 1.14193(3) 0.39203(9) 0.29675(3) 0.02435(18) Uani 0.875(3) 1 d D . P A
1
Cl2A Cl 1.12384(3) 0.20384(9) 0.24189(3) 0.02435(18) Uani 0.875(3) 1 d D . P A
1
Cl8B Cl 0.36918(3) 0.30982(7) 0.20964(3) 0.02544(17) Uani 0.8677(19) 1 d D . P
B 2
C29A C 1.1572(4) 0.2049(9) 0.4871(5) 0.031(2) Uani 0.29(3) 1 d DG . P C 1
H29A H 1.133772 0.209046 0.502342 0.037 Uiso 0.29(3) 1 calc R U P C 1
C30A C 1.1900(4) 0.1292(7) 0.4956(5) 0.031(2) Uani 0.29(3) 1 d DG . P C 1
H30A H 1.188967 0.081623 0.516582 0.037 Uiso 0.29(3) 1 calc R U P C 1
C31A C 1.2243(4) 0.1231(7) 0.4733(5) 0.031(2) Uani 0.29(3) 1 d DG . P C 1
H31A H 1.246707 0.071360 0.479103 0.037 Uiso 0.29(3) 1 calc R U P C 1
C32A C 1.2258(4) 0.1927(10) 0.4426(4) 0.031(2) Uani 0.29(3) 1 d DG . P C 1
H32A H 1.249254 0.188520 0.427384 0.037 Uiso 0.29(3) 1 calc R U P C 1
C33A C 1.1930(5) 0.2684(9) 0.4341(5) 0.031(2) Uani 0.29(3) 1 d DG . P C 1
H33A H 1.194059 0.315943 0.413144 0.037 Uiso 0.29(3) 1 calc R U P C 1
C28A C 1.1587(5) 0.2745(8) 0.4564(5) 0.031(2) Uani 0.29(3) 1 d DG . P C 1
Cl7B Cl 0.37048(3) 0.49803(8) 0.26153(3) 0.02544(17) Uani 0.8677(19) 1 d D . P
B 2
Cl2B Cl 1.1302(2) 0.2428(6) 0.24022(19) 0.02435(18) Uani 0.125(3) 1 d D . P A 2
Cl1B Cl 1.1327(2) 0.4268(5) 0.2927(2) 0.02435(18) Uani 0.125(3) 1 d D . P A 2
C73A C 0.2802(3) 0.6362(6) 0.0316(3) 0.055(2) Uani 0.601(10) 1 d D U P D 1
H73A H 0.259178 0.690105 0.026545 0.066 Uiso 0.601(10) 1 calc R U P D 1
C126 C 0.7586(6) 0.1865(14) 0.1901(7) 0.0512(5) Uani 0.112(2) 1 d DG . P E 2
H126 H 0.777508 0.235529 0.208047 0.061 Uiso 0.112(2) 1 calc R U P E 2
C125 C 0.7084(6) 0.1855(12) 0.1812(6) 0.0512(5) Uani 0.112(2) 1 d DG . P E 2
C130 C 0.6807(5) 0.1138(14) 0.1550(7) 0.0512(5) Uani 0.112(2) 1 d DG . P E 2
H130 H 0.646387 0.113149 0.148921 0.061 Uiso 0.112(2) 1 calc R U P E 2
C129 C 0.7031(8) 0.0431(14) 0.1375(7) 0.0512(5) Uani 0.112(2) 1 d DG . P E 2
H129 H 0.684157 -0.005923 0.119509 0.061 Uiso 0.112(2) 1 calc R U P E 2
C128 C 0.7533(8) 0.0441(15) 0.1463(8) 0.0512(5) Uani 0.112(2) 1 d DG . P E 2
H128 H 0.768602 -0.004270 0.134366 0.061 Uiso 0.112(2) 1 calc R U P E 2
C127 C 0.7810(6) 0.1158(17) 0.1726(8) 0.0512(5) Uani 0.112(2) 1 d DG . P E 2
H127 H 0.815278 0.116455 0.178634 0.061 Uiso 0.112(2) 1 calc R U P E 2
Cl17 Cl 0.31997(4) 0.25709(8) 0.29135(4) 0.0630(3) Uani 1 1 d . . . . .
Cl15 Cl 0.82027(4) 0.49009(9) 0.29199(4) 0.0642(3) Uani 0.942(2) 1 d D . P F 1
Cl18 Cl 0.40402(4) 0.63524(7) 0.16536(5) 0.0648(4) Uani 0.9016(19) 1 d D . P G
1
Cl16 Cl 0.76132(7) 0.04546(12) 0.15675(6) 0.0944(7) Uani 0.888(2) 1 d D U P E 1
O67 O 0.54921(8) 0.44883(14) 0.47424(6) 0.0289(4) Uani 1 1 d . . . . .
O7 O 1.04818(7) 0.30286(15) 0.47602(7) 0.0288(4) Uani 1 1 d . . . . .
O88 O 0.45315(8) 0.44477(15) 0.02838(6) 0.0291(4) Uani 1 1 d . . . . .
O28 O 0.95179(8) 0.30332(15) 0.02991(6) 0.0296(4) Uani 1 1 d . . . . .
N24 N 0.90028(8) 0.37064(15) 0.14986(7) 0.0202(5) Uani 1 1 d . . . . .
N66 N 0.49396(8) 0.46150(16) 0.40582(7) 0.0218(5) Uani 1 1 d . . . . .
N68 N 0.60309(8) 0.38906(15) 0.35500(8) 0.0222(5) Uani 1 1 d . . . . .
N85 N 0.50804(8) 0.46112(15) 0.09693(8) 0.0220(5) Uani 1 1 d . . . . .
N2 N 1.07528(8) 0.32968(15) 0.41728(7) 0.0205(5) Uani 1 1 d . . . . .
N80 N 0.56260(8) 0.48704(15) 0.16742(8) 0.0203(5) Uani 1 1 d . . . . .
N14 N 0.93726(8) 0.27235(14) 0.33678(8) 0.0200(5) Uani 1 1 d . . . . .
N8 N 1.10278(8) 0.35491(16) 0.35679(8) 0.0233(5) Uani 1 1 d . . . . .
N6 N 0.99298(8) 0.28684(15) 0.40750(7) 0.0204(5) Uani 1 1 d . . . . .
N27 N 0.92513(8) 0.33192(15) 0.08893(7) 0.0215(5) Uani 1 1 d . . . . .
N25 N 1.00722(8) 0.28825(15) 0.09816(7) 0.0211(5) Uani 1 1 d . . . . .
N84 N 0.40081(8) 0.37827(16) 0.14821(8) 0.0238(5) Uani 1 1 d . . . . .
N87 N 0.42588(8) 0.41798(16) 0.08708(8) 0.0226(5) Uani 1 1 d . . . . .
N20 N 1.06167(9) 0.26045(16) 0.16881(8) 0.0240(5) Uani 1 1 d . . . . .
N62 N 0.57573(8) 0.41686(16) 0.41574(8) 0.0229(5) Uani 1 1 d . . . . .
N74 N 0.43780(8) 0.47545(16) 0.33515(8) 0.0236(5) Uani 1 1 d . . . . .
C2 C 0.54043(9) 0.44505(17) 0.23307(9) 0.0179(5) Uani 1 1 d . . . . .
C18 C 0.95156(9) 0.33249(17) 0.22446(9) 0.0178(5) Uani 1 1 d . . . . .
C4 C 1.01980(9) 0.31386(16) 0.34475(9) 0.0174(5) Uani 1 1 d . . . . .
C12 C 0.96075(9) 0.31177(17) 0.27147(9) 0.0185(5) Uani 1 1 d . . . . .
C5 C 0.98209(10) 0.29228(17) 0.36209(8) 0.0181(5) Uani 1 1 d . . . . .
C11 C 1.01014(9) 0.31647(17) 0.29898(9) 0.0178(5) Uani 1 1 d . . . . .
C22 C 0.98102(9) 0.31396(17) 0.16157(9) 0.0187(5) Uani 1 1 d . . . . .
C31 C 0.49153(9) 0.43186(17) 0.20585(9) 0.0183(5) Uani 1 1 d . . . . .
C23 C 0.93428(10) 0.33813(17) 0.13409(9) 0.0199(5) Uani 1 1 d . . . . .
C17 C 0.99071(9) 0.31596(16) 0.20721(9) 0.0179(5) Uani 1 1 d . . . . .
C60 C 0.51892(10) 0.45999(17) 0.14229(9) 0.0190(5) Uani 1 1 d . . . . .
C16 C 1.03992(10) 0.30123(19) 0.23506(9) 0.0217(5) Uani 1 1 d . . . . .
C72 C 0.46127(10) 0.43530(19) 0.26986(9) 0.0211(5) Uani 1 1 d . . . . .
C66 C 0.43495(10) 0.41094(17) 0.13232(9) 0.0196(5) Uani 1 1 d . . . . .
C10 C 1.05010(10) 0.32143(18) 0.28184(9) 0.0205(5) Uani 1 1 d . . . . .
C64 C 0.52006(10) 0.43338(17) 0.34307(9) 0.0194(5) Uani 1 1 d . . . . .
C70 C 0.55067(9) 0.42351(17) 0.28029(9) 0.0186(5) Uani 1 1 d . . . . .
C3 C 1.06721(10) 0.33206(18) 0.37235(9) 0.0201(5) Uani 1 1 d . . . . .
C63 C 0.56741(10) 0.41387(17) 0.37044(9) 0.0194(5) Uani 1 1 d . . . . .
C71 C 0.51077(9) 0.43078(17) 0.29717(9) 0.0188(5) Uani 1 1 d . . . . .
C62 C 0.48173(10) 0.43433(17) 0.15978(9) 0.0195(5) Uani 1 1 d . . . . .
C21 C 1.01802(10) 0.28842(17) 0.14376(9) 0.0201(5) Uani 1 1 d . . . . .
C13 C 0.92820(9) 0.28238(17) 0.29303(9) 0.0188(5) Uani 1 1 d . . . . .
C26 C 0.96079(11) 0.30739(18) 0.06989(9) 0.0236(6) Uani 1 1 d . . . . .
C57 C 0.59382(10) 0.39356(18) 0.31085(9) 0.0206(5) Uani 1 1 d . . . . .
C61 C 0.54003(10) 0.44284(18) 0.43423(9) 0.0233(6) Uani 1 1 d . . . . .
C75 C 0.57128(10) 0.48162(18) 0.21128(9) 0.0212(5) Uani 1 1 d . . . . .
C58 C 0.45220(10) 0.41450(19) 0.22281(9) 0.0213(5) Uani 1 1 d . . . . .
C67 C 0.46183(10) 0.44155(19) 0.06849(9) 0.0238(6) Uani 1 1 d . . . . .
C1 C 1.03928(10) 0.30638(18) 0.43588(9) 0.0216(5) Uani 1 1 d . . . . .
C19 C 0.91010(9) 0.37017(18) 0.19381(9) 0.0198(5) Uani 1 1 d . . . . .
C65 C 0.48243(10) 0.45535(18) 0.36022(9) 0.0212(5) Uani 1 1 d . . . . .
C42 C 1.07187(10) 0.3572(2) 0.07239(9) 0.0244(6) Uani 1 1 d . . . . .
C73 C 0.42924(10) 0.4650(2) 0.29173(9) 0.0245(6) Uani 1 1 d D . . . .
C41 C 1.04593(11) 0.26706(19) 0.07805(9) 0.0252(6) Uani 1 1 d . . . . .
H41A H 1.031383 0.236333 0.048923 0.030 Uiso 1 1 calc R U . . .
H41B H 1.069584 0.221755 0.097124 0.030 Uiso 1 1 calc R U . . .
C9 C 1.09357(10) 0.35088(19) 0.31296(9) 0.0230(6) Uani 1 1 d D . . . .
C77 C 0.57333(10) 0.3955(2) 0.07060(10) 0.0271(6) Uani 1 1 d . . . . .
C76 C 0.54679(11) 0.4848(2) 0.07678(10) 0.0259(6) Uani 1 1 d . . . . .
H76A H 0.570154 0.530244 0.096098 0.031 Uiso 1 1 calc R U . . .
H76B H 0.532000 0.516141 0.047830 0.031 Uiso 1 1 calc R U . . .
C34 C 0.95505(10) 0.2563(2) 0.42700(9) 0.0249(6) Uani 1 1 d . . . . .
H34A H 0.970799 0.227627 0.456398 0.030 Uiso 1 1 calc R U . . .
H34B H 0.934442 0.206542 0.408004 0.030 Uiso 1 1 calc R U . . .
C90 C 0.45562(11) 0.49170(19) 0.42533(9) 0.0244(6) Uani 1 1 d . . . . .
H90A H 0.434743 0.540813 0.406151 0.029 Uiso 1 1 calc R U . . .
H90B H 0.471234 0.521009 0.454608 0.029 Uiso 1 1 calc R U . . .
C59 C 0.41096(10) 0.3771(2) 0.19240(9) 0.0243(6) Uani 1 1 d D . . . .
C91 C 0.42442(11) 0.4086(2) 0.43047(10) 0.0296(6) Uani 1 1 d . . . . .
C49 C 0.84085(11) 0.2751(2) 0.05122(10) 0.0307(6) Uani 1 1 d . . . . .
C35 C 0.92347(11) 0.3389(2) 0.43173(9) 0.0272(6) Uani 1 1 d . . . . .
C69 C 0.37690(10) 0.3940(2) 0.05694(9) 0.0262(6) Uani 1 1 d D . . . .
H69A H 0.362623 0.342434 0.070318 0.031 Uiso 0.601(10) 1 calc R U P D 1
H69B H 0.379985 0.369576 0.028762 0.031 Uiso 0.601(10) 1 calc R U P D 1
H69C H 0.360593 0.349388 0.071969 0.031 Uiso 0.399(10) 1 calc R U P D 2
H69D H 0.380148 0.361386 0.030411 0.031 Uiso 0.399(10) 1 calc R U P D 2
C15 C 1.07061(10) 0.2650(2) 0.21266(10) 0.0245(6) Uani 1 1 d D . . . .
C48 C 0.87609(11) 0.3579(2) 0.05900(10) 0.0283(6) Uani 1 1 d . . . . .
H48A H 0.879015 0.379400 0.030326 0.034 Uiso 1 1 calc R U . . .
H48B H 0.863102 0.411931 0.072005 0.034 Uiso 1 1 calc R U . . .
C27 C 1.12413(10) 0.3564(2) 0.44753(9) 0.0251(6) Uani 1 1 d D . . . .
H27A H 1.137483 0.409442 0.434225 0.030 Uiso 0.29(3) 1 calc R U P C 1
H27B H 1.120757 0.379496 0.475804 0.030 Uiso 0.29(3) 1 calc R U P C 1
H27C H 1.120120 0.388674 0.473837 0.030 Uiso 0.71(3) 1 calc R U P C 2
H27D H 1.139411 0.402581 0.432313 0.030 Uiso 0.71(3) 1 calc R U P C 2
C83 C 0.62435(10) 0.3887(2) 0.44560(10) 0.0272(6) Uani 1 1 d . . . . .
H83A H 0.636800 0.334548 0.432221 0.033 Uiso 1 1 calc R U . . .
H83B H 0.620948 0.366452 0.473987 0.033 Uiso 1 1 calc R U . . .
C84 C 0.66093(11) 0.4697(2) 0.45451(11) 0.0324(7) Uani 1 1 d . . . . .
C43 C 1.05417(12) 0.4134(2) 0.03493(10) 0.0338(7) Uani 1 1 d . . . . .
H43 H 1.026142 0.392883 0.012092 0.041 Uiso 1 1 calc R U . . .
C92 C 0.44322(12) 0.3382(2) 0.46194(10) 0.0318(7) Uani 1 1 d . . . . .
H92 H 0.475457 0.344375 0.481395 0.038 Uiso 1 1 calc R U . . .
C70A C 0.3430(8) 0.4796(11) 0.0476(5) 0.0324(17) Uani 0.601(10) 1 d D U P D 1
C40 C 0.94235(12) 0.4090(2) 0.46362(11) 0.0344(7) Uani 1 1 d . . . . .
H40 H 0.974549 0.402911 0.483160 0.041 Uiso 1 1 calc R U . . .
C44 C 1.07653(13) 0.4992(2) 0.03000(12) 0.0390(8) Uani 1 1 d . . . . .
H44 H 1.063948 0.536178 0.003930 0.047 Uiso 1 1 calc R U . . .
C89 C 0.69483(12) 0.4744(3) 0.43172(11) 0.0384(7) Uani 1 1 d . . . . .
H89 H 0.695052 0.426562 0.410604 0.046 Uiso 1 1 calc R U . . .
C54 C 0.80660(12) 0.2712(3) 0.07376(11) 0.0410(8) Uani 1 1 d . . . . .
H54 H 0.805376 0.320435 0.093937 0.049 Uiso 1 1 calc R U . . .
C50 C 0.84157(13) 0.2036(3) 0.02125(12) 0.0416(8) Uani 1 1 d . . . . .
H50 H 0.864266 0.206564 0.005213 0.050 Uiso 1 1 calc R U . . .
C82 C 0.55588(12) 0.3410(2) 0.03301(11) 0.0381(8) Uani 1 1 d . . . . .
H82 H 0.527798 0.361699 0.010288 0.046 Uiso 1 1 calc R U . . .
C93 C 0.41584(14) 0.2592(3) 0.46545(13) 0.0444(9) Uani 1 1 d . . . . .
H93 H 0.429608 0.210103 0.486166 0.053 Uiso 1 1 calc R U . . .
C122 C 0.53738(15) 0.7213(2) 0.13078(13) 0.0413(4) Uani 0.9016(19) 1 d D . P G
1
H122 H 0.565549 0.739336 0.123371 0.050 Uiso 0.9016(19) 1 calc R U P G 1
C85 C 0.66096(12) 0.5393(3) 0.48532(13) 0.0434(8) Uani 1 1 d . . . . .
H85 H 0.638162 0.536389 0.501252 0.052 Uiso 1 1 calc R U . . .
C36 C 0.87595(13) 0.3455(3) 0.40540(12) 0.0447(8) Uani 1 1 d . . . . .
H36 H 0.862445 0.296802 0.384355 0.054 Uiso 1 1 calc R U . . .
C39 C 0.91436(14) 0.4878(3) 0.46701(14) 0.0466(9) Uani 1 1 d . . . . .
H39 H 0.927606 0.536352 0.488212 0.056 Uiso 1 1 calc R U . . .
C47 C 1.11232(12) 0.3901(3) 0.10537(13) 0.0467(9) Uani 1 1 d . . . . .
H47 H 1.124967 0.353821 0.131657 0.056 Uiso 1 1 calc R U . . .
C81 C 0.57850(13) 0.2567(3) 0.02770(14) 0.0476(9) Uani 1 1 d . . . . .
H81 H 0.566036 0.221054 0.001192 0.057 Uiso 1 1 calc R U . . .
C53 C 0.77415(14) 0.1947(3) 0.06661(12) 0.0508(10) Uani 1 1 d . . . . .
H53 H 0.750649 0.192294 0.081815 0.061 Uiso 1 1 calc R U . . .
C45 C 1.11670(14) 0.5299(3) 0.06287(13) 0.0467(9) Uani 1 1 d . . . . .
H45 H 1.132063 0.588357 0.059716 0.056 Uiso 1 1 calc R U . . .
C02Z C 0.37646(13) 0.4021(3) 0.40391(12) 0.0463(9) Uani 1 1 d . . . . .
H02Z H 0.363107 0.450491 0.382635 0.056 Uiso 1 1 calc R U . . .
C124 C 0.49722(14) 0.6880(3) 0.18465(14) 0.0413(4) Uani 0.9016(19) 1 d D . P G
1
H124 H 0.498414 0.683232 0.214715 0.050 Uiso 0.9016(19) 1 calc R U P G 1
C86 C 0.69486(15) 0.6147(3) 0.49302(15) 0.0549(10) Uani 1 1 d . . . . .
H86 H 0.695355 0.662542 0.514321 0.066 Uiso 1 1 calc R U . . .
C121 C 0.49474(15) 0.7015(2) 0.09785(14) 0.0413(4) Uani 0.9016(19) 1 d D . P G
1
H121 H 0.493948 0.705877 0.067885 0.050 Uiso 0.9016(19) 1 calc R U P G 1
C110 C 0.74411(17) 0.6983(4) 0.35525(16) 0.0553(5) Uani 0.942(2) 1 d D . P F 1
H110 H 0.726872 0.747225 0.364763 0.066 Uiso 0.942(2) 1 calc R U P F 1
C87 C 0.72738(13) 0.6181(3) 0.46921(14) 0.0521(10) Uani 1 1 d . . . . .
H87 H 0.749569 0.669999 0.473597 0.063 Uiso 1 1 calc R U . . .
C120 C 0.45282(16) 0.6751(3) 0.10749(13) 0.0413(4) Uani 0.9016(19) 1 d D . P G
1
H120 H 0.423503 0.661708 0.084592 0.050 Uiso 0.9016(19) 1 calc R U P G 1
C78 C 0.61376(13) 0.3606(3) 0.10327(12) 0.0504(10) Uani 1 1 d . . . . .
H78 H 0.626360 0.395501 0.130000 0.060 Uiso 1 1 calc R U . . .
C51 C 0.80930(14) 0.1278(3) 0.01469(14) 0.0533(10) Uani 1 1 d . . . . .
H51 H 0.810190 0.079111 -0.005840 0.064 Uiso 1 1 calc R U . . .
C80 C 0.61813(14) 0.2242(3) 0.05969(13) 0.0495(9) Uani 1 1 d . . . . .
H80 H 0.633297 0.165991 0.055809 0.059 Uiso 1 1 calc R U . . .
C38 C 0.86723(16) 0.4949(3) 0.43936(14) 0.0541(10) Uani 1 1 d . . . . .
H38 H 0.848227 0.549418 0.440919 0.065 Uiso 1 1 calc R U . . .
C52 C 0.77594(14) 0.1219(3) 0.03736(14) 0.0547(10) Uani 1 1 d . . . . .
H52 H 0.754441 0.068790 0.033103 0.066 Uiso 1 1 calc R U . . .
C88 C 0.72826(13) 0.5485(3) 0.43960(13) 0.0501(9) Uani 1 1 d . . . . .
H88 H 0.751736 0.550701 0.424372 0.060 Uiso 1 1 calc R U . . .
C113 C 0.28946(14) 0.1801(3) 0.31634(13) 0.0460(8) Uani 1 1 d . . . . .
C119 C 0.45510(15) 0.6688(2) 0.15178(13) 0.0413(4) Uani 0.9016(19) 1 d D . P G
1
C123 C 0.53926(15) 0.7153(2) 0.17353(14) 0.0413(4) Uani 0.9016(19) 1 d D . P G
1
H123 H 0.568686 0.729208 0.196195 0.050 Uiso 0.9016(19) 1 calc R U P G 1
C112 C 0.74180(16) 0.5519(3) 0.31390(15) 0.0553(5) Uani 0.942(2) 1 d D . P F 1
H112 H 0.725041 0.497409 0.298737 0.066 Uiso 0.942(2) 1 calc R U P F 1
C37 C 0.84754(15) 0.4230(3) 0.40942(14) 0.0574(11) Uani 1 1 d . . . . .
H37 H 0.814507 0.426620 0.391521 0.069 Uiso 1 1 calc R U . . .
C105 C 0.68706(16) 0.2147(4) 0.21293(15) 0.0512(5) Uani 0.888(2) 1 d D U P E 1
H105 H 0.660541 0.208291 0.224351 0.061 Uiso 0.888(2) 1 calc R U P E 1
C107 C 0.79078(17) 0.5689(3) 0.31705(16) 0.0553(5) Uani 0.942(2) 1 d D . P F 1
C94 C 0.36792(18) 0.2526(3) 0.43829(14) 0.0605(12) Uani 1 1 d . . . . .
H94 H 0.348916 0.198287 0.440264 0.073 Uiso 1 1 calc R U . . .
C95 C 0.34772(15) 0.3250(3) 0.40827(14) 0.0586(11) Uani 1 1 d . . . . .
H95 H 0.314506 0.321964 0.390818 0.070 Uiso 1 1 calc R U . . .
C46 C 1.13461(15) 0.4759(3) 0.10035(14) 0.0599(12) Uani 1 1 d . . . . .
H46 H 1.162502 0.497108 0.123124 0.072 Uiso 1 1 calc R U . . .
C102 C 0.76513(16) 0.2317(3) 0.18126(15) 0.0512(5) Uani 0.888(2) 1 d D U P E 1
H102 H 0.792466 0.237278 0.170903 0.061 Uiso 0.888(2) 1 calc R U P E 1
C114 C 0.24330(15) 0.2012(4) 0.31515(14) 0.0634(12) Uani 1 1 d . . . . .
H114 H 0.227861 0.258212 0.301561 0.076 Uiso 1 1 calc R U . . .
C116 C 0.24050(18) 0.0600(3) 0.35521(17) 0.0641(12) Uani 1 1 d . . . . .
H116 H 0.222806 0.016555 0.367343 0.077 Uiso 1 1 calc R U . . .
C104 C 0.70951(17) 0.3042(3) 0.21428(15) 0.0512(5) Uani 0.888(2) 1 d D U P E 1
H104 H 0.697910 0.359095 0.225479 0.061 Uiso 0.888(2) 1 calc R U P E 1
C75A C 0.3445(3) 0.5465(5) 0.0160(3) 0.0415(17) Uani 0.601(10) 1 d D U P D 1
H75A H 0.366881 0.538871 -0.000229 0.050 Uiso 0.601(10) 1 calc R U P D 1
C79 C 0.63598(16) 0.2760(4) 0.09753(14) 0.0627(13) Uani 1 1 d . . . . .
H79 H 0.663850 0.253961 0.120113 0.075 Uiso 1 1 calc R U . . .
C101 C 0.74128(16) 0.1446(3) 0.17875(15) 0.0512(5) Uani 0.888(2) 1 d D U P E 1
C108 C 0.81612(17) 0.6440(3) 0.34067(15) 0.0553(5) Uani 0.942(2) 1 d D . P F 1
H108 H 0.849149 0.654675 0.342621 0.066 Uiso 0.942(2) 1 calc R U P F 1
C106 C 0.70308(15) 0.1359(3) 0.19519(14) 0.0512(5) Uani 0.888(2) 1 d D U P E 1
H106 H 0.687570 0.075706 0.194409 0.061 Uiso 0.888(2) 1 calc R U P E 1
C103 C 0.74881(16) 0.3098(3) 0.19887(14) 0.0512(5) Uani 0.888(2) 1 d D U P E 1
H103 H 0.765183 0.369296 0.200422 0.061 Uiso 0.888(2) 1 calc R U P E 1
C118 C 0.31391(17) 0.1013(3) 0.33939(15) 0.0589(11) Uani 1 1 d . . . . .
H118 H 0.346765 0.088717 0.341290 0.071 Uiso 1 1 calc R U . . .
C115 C 0.21892(15) 0.1360(5) 0.33466(16) 0.0746(15) Uani 1 1 d . . . . .
H115 H 0.185998 0.147857 0.332768 0.089 Uiso 1 1 calc R U . . .
C71A C 0.3098(2) 0.4907(6) 0.0709(2) 0.0389(15) Uani 0.601(10) 1 d D U P D 1
H71A H 0.308497 0.445216 0.092641 0.047 Uiso 0.601(10) 1 calc R U P D 1
C109 C 0.79162(17) 0.7061(3) 0.36234(15) 0.0553(5) Uani 0.942(2) 1 d D . P F 1
H109 H 0.809546 0.753558 0.382093 0.066 Uiso 0.942(2) 1 calc R U P F 1
C111 C 0.71923(17) 0.6158(3) 0.33323(15) 0.0553(5) Uani 0.942(2) 1 d D . P F 1
H111 H 0.686408 0.605146 0.332002 0.066 Uiso 0.942(2) 1 calc R U P F 1
C117 C 0.2886(2) 0.0413(3) 0.35969(17) 0.0708(14) Uani 1 1 d . . . . .
H117 H 0.304497 -0.012164 0.376497 0.085 Uiso 1 1 calc R U . . .
C74A C 0.3131(3) 0.6255(6) 0.0078(3) 0.0521(18) Uani 0.601(10) 1 d D U P D 1
H74A H 0.314190 0.671527 -0.013800 0.063 Uiso 0.601(10) 1 calc R U P D 1
C72A C 0.2784(3) 0.5692(6) 0.0619(2) 0.0504(17) Uani 0.601(10) 1 d D U P D 1
H72A H 0.255261 0.575850 0.077376 0.061 Uiso 0.601(10) 1 calc R U P D 1
Cl8A Cl 0.35897(19) 0.3535(5) 0.20495(18) 0.02544(17) Uani 0.1323(19) 1 d D . P
B 1
Cl7A Cl 0.3781(2) 0.5381(5) 0.25946(18) 0.02544(17) Uani 0.1323(19) 1 d D . P B
1
C33 C 0.5077(7) 0.7108(16) 0.1293(6) 0.0413(4) Uani 0.0984(19) 1 d DG . P G 2
H33 H 0.537238 0.728681 0.124369 0.050 Uiso 0.0984(19) 1 calc R U P G 2
C32 C 0.4665(8) 0.6929(16) 0.0936(5) 0.0413(4) Uani 0.0984(19) 1 d DG . P G 2
H32 H 0.467916 0.698594 0.064342 0.050 Uiso 0.0984(19) 1 calc R U P G 2
C20 C 0.4232(7) 0.6667(16) 0.1008(6) 0.0413(4) Uani 0.0984(19) 1 d DG . P G 2
H20 H 0.395063 0.654481 0.076441 0.050 Uiso 0.0984(19) 1 calc R U P G 2
C03K C 0.4211(6) 0.6584(15) 0.1437(7) 0.0413(4) Uani 0.0984(19) 1 d DG . P G 2
H03K H 0.391531 0.640455 0.148568 0.050 Uiso 0.0984(19) 1 calc R U P G 2
C6 C 0.4623(6) 0.6762(16) 0.1793(5) 0.0413(4) Uani 0.0984(19) 1 d DG . P G 2
H6 H 0.460852 0.670541 0.208596 0.050 Uiso 0.0984(19) 1 calc R U P G 2
C03I C 0.5056(6) 0.7024(16) 0.1721(5) 0.0413(4) Uani 0.0984(19) 1 d DG . P G 2
Cl13 Cl 0.5553(4) 0.7210(7) 0.2170(4) 0.0648(4) Uani 0.0984(19) 1 d D . P G 2
Cl12 Cl 0.6807(6) 0.2678(10) 0.2066(5) 0.0944(7) Uani 0.112(2) 1 d D . P E 2
C68 C 0.7999(17) 0.701(2) 0.3381(18) 0.0553(5) Uani 0.058(2) 1 d D . P F 2
H68 H 0.826285 0.741064 0.338216 0.066 Uiso 0.058(2) 1 calc R U P F 2
C56 C 0.7646(17) 0.733(2) 0.3576(15) 0.0553(5) Uani 0.058(2) 1 d D . P F 2
H56 H 0.767253 0.795138 0.369905 0.066 Uiso 0.058(2) 1 calc R U P F 2
C30 C 0.7286(18) 0.678(3) 0.3588(18) 0.0553(5) Uani 0.058(2) 1 d D . P F 2
H30 H 0.705343 0.701634 0.371603 0.066 Uiso 0.058(2) 1 calc R U P F 2
C29 C 0.7232(15) 0.583(2) 0.3414(17) 0.0553(5) Uani 0.058(2) 1 d D . P F 2
H29 H 0.697610 0.541811 0.343099 0.066 Uiso 0.058(2) 1 calc R U P F 2
C28 C 0.7571(10) 0.5542(16) 0.3221(8) 0.0553(5) Uani 0.058(2) 1 d D . P F 2
C74 C 0.7961(14) 0.612(2) 0.3194(17) 0.0553(5) Uani 0.058(2) 1 d D . P F 2
H74 H 0.818623 0.590880 0.305216 0.066 Uiso 0.058(2) 1 calc R U P F 2
Cl11 Cl 0.7521(7) 0.4421(14) 0.3007(7) 0.0642(3) Uani 0.058(2) 1 d D . P F 2
C70B C 0.3459(12) 0.4834(18) 0.0430(8) 0.035(2) Uani 0.399(10) 1 d D U P D 2
C71B C 0.3240(4) 0.5261(9) 0.0713(3) 0.046(2) Uani 0.399(10) 1 d D U P D 2
H71B H 0.328244 0.499250 0.099688 0.056 Uiso 0.399(10) 1 calc R U P D 2
C72B C 0.2955(5) 0.6086(9) 0.0583(4) 0.054(2) Uani 0.399(10) 1 d D U P D 2
H72B H 0.279448 0.636283 0.077197 0.065 Uiso 0.399(10) 1 calc R U P D 2
C73B C 0.2912(5) 0.6490(9) 0.0181(4) 0.055(3) Uani 0.399(10) 1 d D U P D 2
H73B H 0.273148 0.706484 0.009652 0.066 Uiso 0.399(10) 1 calc R U P D 2
C74B C 0.3128(4) 0.6065(8) -0.0106(4) 0.049(2) Uani 0.399(10) 1 d D U P D 2
H74B H 0.307956 0.633320 -0.039016 0.058 Uiso 0.399(10) 1 calc R U P D 2
C75B C 0.3416(4) 0.5251(8) 0.0020(4) 0.038(2) Uani 0.399(10) 1 d D U P D 2
H75B H 0.357919 0.498284 -0.016878 0.046 Uiso 0.399(10) 1 calc R U P D 2
C28B C 1.1577(2) 0.2713(3) 0.4624(2) 0.0318(14) Uani 0.71(3) 1 d DG . P C 2
C29B C 1.15666(19) 0.2192(6) 0.4993(3) 0.0440(18) Uani 0.71(3) 1 d DG . P C 2
H29B H 1.135267 0.237471 0.515241 0.053 Uiso 0.71(3) 1 calc R U P C 2
C30B C 1.1869(2) 0.1403(5) 0.5128(5) 0.057(3) Uani 0.71(3) 1 d DG . P C 2
H30B H 1.186167 0.104627 0.537949 0.068 Uiso 0.71(3) 1 calc R U P C 2
C31B C 1.2182(3) 0.1135(4) 0.4894(5) 0.065(3) Uani 0.71(3) 1 d DG . P C 2
H31B H 1.238850 0.059537 0.498623 0.077 Uiso 0.71(3) 1 calc R U P C 2
C32B C 1.2192(3) 0.1656(9) 0.4526(4) 0.068(3) Uani 0.71(3) 1 d DG . P C 2
H32B H 1.240633 0.147291 0.436590 0.082 Uiso 0.71(3) 1 calc R U P C 2
C33B C 1.1890(3) 0.2445(9) 0.4391(2) 0.055(2) Uani 0.71(3) 1 d DG . P C 2
H33B H 1.189734 0.280136 0.413882 0.066 Uiso 0.71(3) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl3 C13 1.727(3) . ?
Cl4 C19 1.734(3) . ?
Cl6 C75 1.739(3) . ?
Cl5 C57 1.725(3) . ?
Cl1A C9 1.733(3) . ?
Cl2A C15 1.754(3) . ?
Cl8B C59 1.749(3) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.3900 . ?
C29A C28A 1.3900 . ?
C30A H30A 0.9500 . ?
C30A C31A 1.3900 . ?
C31A H31A 0.9500 . ?
C31A C32A 1.3900 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
C33A C28A 1.3900 . ?
C28A C27 1.488(7) . ?
Cl7B C73 1.736(3) . ?
Cl2B C15 1.702(6) . ?
Cl1B C9 1.809(6) . ?
C73A H73A 0.9500 . ?
C73A C74A 1.396(11) . ?
C73A C72A 1.359(11) . ?
C126 H126 0.9500 . ?
C126 C125 1.3900 . ?
C126 C127 1.3900 . ?
C125 C130 1.3900 . ?
C125 Cl12 1.736(11) . ?
C130 H130 0.9500 . ?
C130 C129 1.3900 . ?
C129 H129 0.9500 . ?
C129 C128 1.3900 . ?
C128 H128 0.9500 . ?
C128 C127 1.3900 . ?
C127 H127 0.9500 . ?
Cl17 C113 1.734(4) . ?
Cl15 C107 1.733(5) . ?
Cl18 C119 1.729(4) . ?
Cl16 C101 1.732(5) . ?
O67 C61 1.221(3) . ?
O7 C1 1.225(3) . ?
O88 C67 1.224(3) . ?
O28 C26 1.220(3) . ?
N24 C23 1.317(3) . ?
N24 C19 1.340(3) . ?
N66 C61 1.384(4) . ?
N66 C65 1.389(3) . ?
N66 C90 1.491(3) . ?
N68 C63 1.320(3) . ?
N68 C57 1.349(4) . ?
N85 C60 1.380(3) . ?
N85 C67 1.390(4) . ?
N85 C76 1.492(3) . ?
N2 C3 1.378(3) . ?
N2 C1 1.388(3) . ?
N2 C27 1.490(3) . ?
N80 C60 1.324(3) . ?
N80 C75 1.343(4) . ?
N14 C5 1.327(3) . ?
N14 C13 1.344(3) . ?
N8 C3 1.313(4) . ?
N8 C9 1.339(4) . ?
N6 C5 1.384(3) . ?
N6 C1 1.391(4) . ?
N6 C34 1.482(3) . ?
N27 C23 1.382(3) . ?
N27 C26 1.392(4) . ?
N27 C48 1.488(4) . ?
N25 C21 1.388(3) . ?
N25 C26 1.391(4) . ?
N25 C41 1.483(3) . ?
N84 C66 1.323(4) . ?
N84 C59 1.346(4) . ?
N87 C66 1.386(3) . ?
N87 C67 1.387(4) . ?
N87 C69 1.482(3) . ?
N20 C21 1.326(4) . ?
N20 C15 1.341(4) . ?
N62 C63 1.388(3) . ?
N62 C61 1.387(4) . ?
N62 C83 1.486(3) . ?
N74 C65 1.320(4) . ?
N74 C73 1.336(4) . ?
C2 C31 1.423(4) . ?
C2 C70 1.471(4) . ?
C2 C75 1.387(4) . ?
C18 C12 1.466(4) . ?
C18 C17 1.423(4) . ?
C18 C19 1.394(4) . ?
C4 C5 1.400(4) . ?
C4 C11 1.398(4) . ?
C4 C3 1.404(4) . ?
C12 C11 1.427(4) . ?
C12 C13 1.389(4) . ?
C11 C10 1.425(4) . ?
C22 C23 1.405(4) . ?
C22 C17 1.393(4) . ?
C22 C21 1.404(4) . ?
C31 C62 1.406(4) . ?
C31 C58 1.424(4) . ?
C17 C16 1.440(4) . ?
C60 C62 1.403(4) . ?
C16 C10 1.454(4) . ?
C16 C15 1.396(4) . ?
C72 C71 1.428(4) . ?
C72 C58 1.468(4) . ?
C72 C73 1.385(4) . ?
C66 C62 1.403(4) . ?
C10 C9 1.400(4) . ?
C64 C63 1.404(4) . ?
C64 C71 1.403(4) . ?
C64 C65 1.396(4) . ?
C70 C71 1.421(4) . ?
C70 C57 1.388(4) . ?
C58 C59 1.384(4) . ?
C42 C41 1.506(4) . ?
C42 C43 1.386(4) . ?
C42 C47 1.386(4) . ?
C73 Cl7A 1.828(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C77 C76 1.510(4) . ?
C77 C82 1.376(4) . ?
C77 C78 1.390(5) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.509(4) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.510(4) . ?
C59 Cl8A 1.704(5) . ?
C91 C92 1.390(4) . ?
C91 C02Z 1.386(5) . ?
C49 C48 1.510(4) . ?
C49 C54 1.394(5) . ?
C49 C50 1.387(5) . ?
C35 C40 1.395(4) . ?
C35 C36 1.373(5) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 H69C 0.9900 . ?
C69 H69D 0.9900 . ?
C69 C70A 1.516(7) . ?
C69 C70B 1.521(9) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C28B 1.515(5) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.514(4) . ?
C84 C89 1.392(5) . ?
C84 C85 1.382(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(4) . ?
C92 H92 0.9500 . ?
C92 C93 1.382(4) . ?
C70A C75A 1.385(10) . ?
C70A C71A 1.394(10) . ?
C40 H40 0.9500 . ?
C40 C39 1.390(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.370(5) . ?
C89 H89 0.9500 . ?
C89 C88 1.385(5) . ?
C54 H54 0.9500 . ?
C54 C53 1.393(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.383(5) . ?
C82 H82 0.9500 . ?
C82 C81 1.383(5) . ?
C93 H93 0.9500 . ?
C93 C94 1.391(6) . ?
C122 H122 0.9500 . ?
C122 C121 1.377(5) . ?
C122 C123 1.349(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.407(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.378(6) . ?
C47 H47 0.9500 . ?
C47 C46 1.393(5) . ?
C81 H81 0.9500 . ?
C81 C80 1.355(5) . ?
C53 H53 0.9500 . ?
C53 C52 1.392(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.371(6) . ?
C02Z H02Z 0.9500 . ?
C02Z C95 1.394(5) . ?
C124 H124 0.9500 . ?
C124 C119 1.364(5) . ?
C124 C123 1.420(5) . ?
C86 H86 0.9500 . ?
C86 C87 1.380(6) . ?
C121 H121 0.9500 . ?
C121 C120 1.390(5) . ?
C110 H110 0.9500 . ?
C110 C109 1.326(6) . ?
C110 C111 1.423(7) . ?
C87 H87 0.9500 . ?
C87 C88 1.360(6) . ?
C120 H120 0.9500 . ?
C120 C119 1.395(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.385(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.376(6) . ?
C80 H80 0.9500 . ?
C80 C79 1.363(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.380(6) . ?
C52 H52 0.9500 . ?
C88 H88 0.9500 . ?
C113 C114 1.356(6) . ?
C113 C118 1.389(6) . ?
C123 H123 0.9500 . ?
C112 H112 0.9500 . ?
C112 C107 1.409(6) . ?
C112 C111 1.361(6) . ?
C37 H37 0.9500 . ?
C105 H105 0.9500 . ?
C105 C104 1.403(6) . ?
C105 C106 1.382(6) . ?
C107 C108 1.365(6) . ?
C94 H94 0.9500 . ?
C94 C95 1.391(6) . ?
C95 H95 0.9500 . ?
C46 H46 0.9500 . ?
C102 H102 0.9500 . ?
C102 C101 1.389(6) . ?
C102 C103 1.376(6) . ?
C114 H114 0.9500 . ?
C114 C115 1.409(6) . ?
C116 H116 0.9500 . ?
C116 C115 1.301(7) . ?
C116 C117 1.380(7) . ?
C104 H104 0.9500 . ?
C104 C103 1.373(6) . ?
C75A H75A 0.9500 . ?
C75A C74A 1.402(9) . ?
C79 H79 0.9500 . ?
C101 C106 1.367(6) . ?
C108 H108 0.9500 . ?
C108 C109 1.426(6) . ?
C106 H106 0.9500 . ?
C103 H103 0.9500 . ?
C118 H118 0.9500 . ?
C118 C117 1.397(6) . ?
C115 H115 0.9500 . ?
C71A H71A 0.9500 . ?
C71A C72A 1.395(8) . ?
C109 H109 0.9500 . ?
C111 H111 0.9500 . ?
C117 H117 0.9500 . ?
C74A H74A 0.9500 . ?
C72A H72A 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C33 C03I 1.3900 . ?
C32 H32 0.9500 . ?
C32 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C03K 1.3900 . ?
C03K H03K 0.9500 . ?
C03K C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C03I 1.3900 . ?
C03I Cl13 1.704(11) . ?
C68 H68 0.9500 . ?
C68 C56 1.422(18) . ?
C68 C74 1.357(18) . ?
C56 H56 0.9500 . ?
C56 C30 1.302(18) . ?
C30 H30 0.9500 . ?
C30 C29 1.429(18) . ?
C29 H29 0.9500 . ?
C29 C28 1.368(18) . ?
C28 C74 1.416(17) . ?
C28 Cl11 1.697(16) . ?
C74 H74 0.9500 . ?
C70B C71B 1.389(13) . ?
C70B C75B 1.399(12) . ?
C71B H71B 0.9500 . ?
C71B C72B 1.402(11) . ?
C72B H72B 0.9500 . ?
C72B C73B 1.370(14) . ?
C73B H73B 0.9500 . ?
C73B C74B 1.390(13) . ?
C74B H74B 0.9500 . ?
C74B C75B 1.393(11) . ?
C75B H75B 0.9500 . ?
C28B C29B 1.3900 . ?
C28B C33B 1.3900 . ?
C29B H29B 0.9500 . ?
C29B C30B 1.3900 . ?
C30B H30B 0.9500 . ?
C30B C31B 1.3900 . ?
C31B H31B 0.9500 . ?
C31B C32B 1.3900 . ?
C32B H32B 0.9500 . ?
C32B C33B 1.3900 . ?
C33B H33B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30A C29A H29A 120.0 . . ?
C30A C29A C28A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C29A C30A C31A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C30A C31A C32A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C28A C33A C32A 120.0 . . ?
C28A C33A H33A 120.0 . . ?
C29A C28A C27 120.4(7) . . ?
C33A C28A C29A 120.0 . . ?
C33A C28A C27 119.6(7) . . ?
C74A C73A H73A 120.1 . . ?
C72A C73A H73A 120.1 . . ?
C72A C73A C74A 119.7(6) . . ?
C125 C126 H126 120.0 . . ?
C125 C126 C127 120.0 . . ?
C127 C126 H126 120.0 . . ?
C126 C125 C130 120.0 . . ?
C126 C125 Cl12 120.2(9) . . ?
C130 C125 Cl12 119.6(9) . . ?
C125 C130 H130 120.0 . . ?
C129 C130 C125 120.0 . . ?
C129 C130 H130 120.0 . . ?
C130 C129 H129 120.0 . . ?
C130 C129 C128 120.0 . . ?
C128 C129 H129 120.0 . . ?
C129 C128 H128 120.0 . . ?
C127 C128 C129 120.0 . . ?
C127 C128 H128 120.0 . . ?
C126 C127 H127 120.0 . . ?
C128 C127 C126 120.0 . . ?
C128 C127 H127 120.0 . . ?
C23 N24 C19 117.1(2) . . ?
C61 N66 C65 122.9(2) . . ?
C61 N66 C90 118.1(2) . . ?
C65 N66 C90 119.0(2) . . ?
C63 N68 C57 116.8(2) . . ?
C60 N85 C67 122.8(2) . . ?
C60 N85 C76 119.7(2) . . ?
C67 N85 C76 117.5(2) . . ?
C3 N2 C1 122.8(2) . . ?
C3 N2 C27 119.1(2) . . ?
C1 N2 C27 118.0(2) . . ?
C60 N80 C75 116.6(2) . . ?
C5 N14 C13 116.6(2) . . ?
C3 N8 C9 117.3(2) . . ?
C5 N6 C1 122.0(2) . . ?
C5 N6 C34 119.7(2) . . ?
C1 N6 C34 118.2(2) . . ?
C23 N27 C26 122.7(2) . . ?
C23 N27 C48 119.2(2) . . ?
C26 N27 C48 118.0(2) . . ?
C21 N25 C26 122.4(2) . . ?
C21 N25 C41 119.9(2) . . ?
C26 N25 C41 117.7(2) . . ?
C66 N84 C59 117.3(2) . . ?
C66 N87 C67 122.4(2) . . ?
C66 N87 C69 119.5(2) . . ?
C67 N87 C69 118.0(2) . . ?
C21 N20 C15 116.9(2) . . ?
C63 N62 C83 118.8(2) . . ?
C61 N62 C63 122.5(2) . . ?
C61 N62 C83 118.6(2) . . ?
C65 N74 C73 115.8(2) . . ?
C31 C2 C70 116.3(2) . . ?
C75 C2 C31 114.5(2) . . ?
C75 C2 C70 129.1(2) . . ?
C17 C18 C12 116.7(2) . . ?
C19 C18 C12 129.3(2) . . ?
C19 C18 C17 113.9(2) . . ?
C5 C4 C3 121.4(2) . . ?
C11 C4 C5 119.3(2) . . ?
C11 C4 C3 119.3(2) . . ?
C11 C12 C18 116.6(2) . . ?
C13 C12 C18 128.9(2) . . ?
C13 C12 C11 114.4(2) . . ?
N14 C5 N6 119.1(2) . . ?
N14 C5 C4 122.7(2) . . ?
N6 C5 C4 118.1(2) . . ?
C4 C11 C12 118.5(2) . . ?
C4 C11 C10 118.5(2) . . ?
C10 C11 C12 122.9(2) . . ?
C17 C22 C23 119.2(2) . . ?
C17 C22 C21 119.7(2) . . ?
C21 C22 C23 121.1(2) . . ?
C2 C31 C58 123.4(2) . . ?
C62 C31 C2 118.2(2) . . ?
C62 C31 C58 118.3(2) . . ?
N24 C23 N27 119.6(2) . . ?
N24 C23 C22 122.3(2) . . ?
N27 C23 C22 118.0(2) . . ?
C18 C17 C16 122.6(2) . . ?
C22 C17 C18 118.7(2) . . ?
C22 C17 C16 118.7(2) . . ?
N85 C60 C62 117.7(2) . . ?
N80 C60 N85 119.6(2) . . ?
N80 C60 C62 122.6(2) . . ?
C17 C16 C10 116.8(2) . . ?
C15 C16 C17 113.7(2) . . ?
C15 C16 C10 129.5(3) . . ?
C71 C72 C58 116.2(2) . . ?
C73 C72 C71 114.1(2) . . ?
C73 C72 C58 129.6(3) . . ?
N84 C66 N87 120.0(2) . . ?
N84 C66 C62 122.1(2) . . ?
N87 C66 C62 117.8(2) . . ?
C11 C10 C16 116.9(2) . . ?
C9 C10 C11 113.6(2) . . ?
C9 C10 C16 129.4(2) . . ?
C71 C64 C63 118.5(2) . . ?
C65 C64 C63 121.9(2) . . ?
C65 C64 C71 119.6(2) . . ?
C71 C70 C2 116.3(2) . . ?
C57 C70 C2 129.1(2) . . ?
C57 C70 C71 114.6(2) . . ?
N2 C3 C4 117.6(2) . . ?
N8 C3 N2 119.9(2) . . ?
N8 C3 C4 122.4(2) . . ?
N68 C63 N62 119.5(2) . . ?
N68 C63 C64 123.0(2) . . ?
N62 C63 C64 117.4(2) . . ?
C64 C71 C72 117.7(2) . . ?
C64 C71 C70 118.8(2) . . ?
C70 C71 C72 123.5(2) . . ?
C60 C62 C31 119.3(2) . . ?
C60 C62 C66 121.5(2) . . ?
C66 C62 C31 119.2(2) . . ?
N25 C21 C22 118.1(2) . . ?
N20 C21 N25 119.5(2) . . ?
N20 C21 C22 122.3(2) . . ?
N14 C13 Cl3 112.84(19) . . ?
N14 C13 C12 126.9(2) . . ?
C12 C13 Cl3 120.1(2) . . ?
O28 C26 N27 121.3(3) . . ?
O28 C26 N25 121.2(3) . . ?
N25 C26 N27 117.5(2) . . ?
N68 C57 Cl5 111.92(19) . . ?
N68 C57 C70 126.1(2) . . ?
C70 C57 Cl5 121.8(2) . . ?
O67 C61 N66 121.5(3) . . ?
O67 C61 N62 120.8(3) . . ?
N66 C61 N62 117.7(2) . . ?
N80 C75 Cl6 112.64(19) . . ?
N80 C75 C2 126.9(3) . . ?
C2 C75 Cl6 120.2(2) . . ?
C31 C58 C72 116.3(2) . . ?
C59 C58 C31 114.5(2) . . ?
C59 C58 C72 129.1(2) . . ?
O88 C67 N85 121.2(3) . . ?
O88 C67 N87 121.1(3) . . ?
N87 C67 N85 117.7(2) . . ?
O7 C1 N2 120.9(3) . . ?
O7 C1 N6 121.3(2) . . ?
N2 C1 N6 117.9(2) . . ?
N24 C19 Cl4 112.96(19) . . ?
N24 C19 C18 126.3(2) . . ?
C18 C19 Cl4 120.5(2) . . ?
N66 C65 C64 117.4(2) . . ?
N74 C65 N66 119.5(2) . . ?
N74 C65 C64 123.0(3) . . ?
C43 C42 C41 120.8(3) . . ?
C47 C42 C41 121.4(3) . . ?
C47 C42 C43 117.7(3) . . ?
N74 C73 Cl7B 112.3(2) . . ?
N74 C73 C72 128.0(3) . . ?
N74 C73 Cl7A 112.3(3) . . ?
C72 C73 Cl7B 119.6(2) . . ?
C72 C73 Cl7A 115.8(3) . . ?
N25 C41 C42 110.9(2) . . ?
N25 C41 H41A 109.5 . . ?
N25 C41 H41B 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
N8 C9 Cl1A 112.3(2) . . ?
N8 C9 Cl1B 113.8(3) . . ?
N8 C9 C10 126.5(2) . . ?
C10 C9 Cl1A 121.1(2) . . ?
C10 C9 Cl1B 116.3(3) . . ?
C82 C77 C76 120.4(3) . . ?
C82 C77 C78 117.0(3) . . ?
C78 C77 C76 122.4(3) . . ?
N85 C76 C77 110.7(2) . . ?
N85 C76 H76A 109.5 . . ?
N85 C76 H76B 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
H76A C76 H76B 108.1 . . ?
N6 C34 H34A 109.3 . . ?
N6 C34 H34B 109.3 . . ?
N6 C34 C35 111.8(2) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
N66 C90 H90A 109.2 . . ?
N66 C90 H90B 109.2 . . ?
N66 C90 C91 112.0(2) . . ?
H90A C90 H90B 107.9 . . ?
C91 C90 H90A 109.2 . . ?
C91 C90 H90B 109.2 . . ?
N84 C59 Cl8B 112.8(2) . . ?
N84 C59 C58 126.0(2) . . ?
N84 C59 Cl8A 109.0(3) . . ?
C58 C59 Cl8B 120.8(2) . . ?
C58 C59 Cl8A 122.7(3) . . ?
C92 C91 C90 120.6(3) . . ?
C02Z C91 C90 120.2(3) . . ?
C02Z C91 C92 119.2(3) . . ?
C54 C49 C48 119.9(3) . . ?
C50 C49 C48 120.7(3) . . ?
C50 C49 C54 119.4(3) . . ?
C40 C35 C34 119.9(3) . . ?
C36 C35 C34 120.8(3) . . ?
C36 C35 C40 119.3(3) . . ?
N87 C69 H69A 109.2 . . ?
N87 C69 H69B 109.2 . . ?
N87 C69 H69C 109.4 . . ?
N87 C69 H69D 109.4 . . ?
N87 C69 C70A 112.2(10) . . ?
N87 C69 C70B 111.2(16) . . ?
H69A C69 H69B 107.9 . . ?
H69C C69 H69D 108.0 . . ?
C70A C69 H69A 109.2 . . ?
C70A C69 H69B 109.2 . . ?
C70B C69 H69C 109.4 . . ?
C70B C69 H69D 109.4 . . ?
N20 C15 Cl2A 112.6(2) . . ?
N20 C15 Cl2B 111.5(3) . . ?
N20 C15 C16 127.0(3) . . ?
C16 C15 Cl2A 119.9(2) . . ?
C16 C15 Cl2B 120.4(3) . . ?
N27 C48 C49 112.3(2) . . ?
N27 C48 H48A 109.1 . . ?
N27 C48 H48B 109.1 . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
H48A C48 H48B 107.9 . . ?
C28A C27 N2 112.2(7) . . ?
C28A C27 H27A 109.2 . . ?
C28A C27 H27B 109.2 . . ?
N2 C27 H27A 109.2 . . ?
N2 C27 H27B 109.2 . . ?
N2 C27 H27C 108.9 . . ?
N2 C27 H27D 108.9 . . ?
N2 C27 C28B 113.2(3) . . ?
H27A C27 H27B 107.9 . . ?
H27C C27 H27D 107.8 . . ?
C28B C27 H27C 108.9 . . ?
C28B C27 H27D 108.9 . . ?
N62 C83 H83A 109.0 . . ?
N62 C83 H83B 109.0 . . ?
N62 C83 C84 113.0(2) . . ?
H83A C83 H83B 107.8 . . ?
C84 C83 H83A 109.0 . . ?
C84 C83 H83B 109.0 . . ?
C89 C84 C83 120.2(3) . . ?
C85 C84 C83 120.4(3) . . ?
C85 C84 C89 119.4(3) . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.5(3) . . ?
C44 C43 H43 119.2 . . ?
C91 C92 H92 119.4 . . ?
C93 C92 C91 121.2(3) . . ?
C93 C92 H92 119.4 . . ?
C75A C70A C69 120.8(7) . . ?
C75A C70A C71A 119.7(6) . . ?
C71A C70A C69 119.6(7) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120.4(3) . . ?
C39 C40 H40 119.8 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.8(3) . . ?
C45 C44 H44 120.1 . . ?
C84 C89 H89 119.8 . . ?
C88 C89 C84 120.4(4) . . ?
C88 C89 H89 119.8 . . ?
C49 C54 H54 120.1 . . ?
C53 C54 C49 119.8(3) . . ?
C53 C54 H54 120.1 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.1(3) . . ?
C51 C50 H50 119.9 . . ?
C77 C82 H82 119.4 . . ?
C77 C82 C81 121.2(3) . . ?
C81 C82 H82 119.4 . . ?
C92 C93 H93 120.4 . . ?
C92 C93 C94 119.3(4) . . ?
C94 C93 H93 120.4 . . ?
C121 C122 H122 119.9 . . ?
C123 C122 H122 119.9 . . ?
C123 C122 C121 120.2(4) . . ?
C84 C85 H85 120.1 . . ?
C84 C85 C86 119.8(4) . . ?
C86 C85 H85 120.1 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.3(4) . . ?
C37 C36 H36 119.9 . . ?
C40 C39 H39 120.3 . . ?
C38 C39 C40 119.5(4) . . ?
C38 C39 H39 120.3 . . ?
C42 C47 H47 119.7 . . ?
C42 C47 C46 120.7(3) . . ?
C46 C47 H47 119.7 . . ?
C82 C81 H81 119.5 . . ?
C80 C81 C82 121.1(3) . . ?
C80 C81 H81 119.5 . . ?
C54 C53 H53 119.8 . . ?
C52 C53 C54 120.5(4) . . ?
C52 C53 H53 119.8 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.6(3) . . ?
C46 C45 H45 120.2 . . ?
C91 C02Z H02Z 119.8 . . ?
C91 C02Z C95 120.3(4) . . ?
C95 C02Z H02Z 119.8 . . ?
C119 C124 H124 120.3 . . ?
C119 C124 C123 119.4(4) . . ?
C123 C124 H124 120.3 . . ?
C85 C86 H86 120.4 . . ?
C87 C86 C85 119.1(4) . . ?
C87 C86 H86 120.4 . . ?
C122 C121 H121 119.3 . . ?
C122 C121 C120 121.5(4) . . ?
C120 C121 H121 119.3 . . ?
C109 C110 H110 120.4 . . ?
C109 C110 C111 119.3(4) . . ?
C111 C110 H110 120.4 . . ?
C86 C87 H87 119.4 . . ?
C88 C87 C86 121.3(4) . . ?
C88 C87 H87 119.4 . . ?
C121 C120 H120 121.0 . . ?
C121 C120 C119 118.0(4) . . ?
C119 C120 H120 121.0 . . ?
C77 C78 H78 119.4 . . ?
C79 C78 C77 121.1(3) . . ?
C79 C78 H78 119.4 . . ?
C50 C51 H51 119.4 . . ?
C52 C51 C50 121.2(4) . . ?
C52 C51 H51 119.4 . . ?
C81 C80 H80 120.4 . . ?
C81 C80 C79 119.1(3) . . ?
C79 C80 H80 120.4 . . ?
C39 C38 H38 119.9 . . ?
C39 C38 C37 120.3(3) . . ?
C37 C38 H38 119.9 . . ?
C53 C52 H52 120.5 . . ?
C51 C52 C53 119.0(3) . . ?
C51 C52 H52 120.5 . . ?
C89 C88 H88 120.1 . . ?
C87 C88 C89 119.8(4) . . ?
C87 C88 H88 120.1 . . ?
C114 C113 Cl17 119.3(3) . . ?
C114 C113 C118 121.5(4) . . ?
C118 C113 Cl17 119.1(3) . . ?
C124 C119 Cl18 119.4(3) . . ?
C124 C119 C120 121.0(4) . . ?
C120 C119 Cl18 119.6(3) . . ?
C122 C123 C124 120.0(4) . . ?
C122 C123 H123 120.0 . . ?
C124 C123 H123 120.0 . . ?
C107 C112 H112 121.0 . . ?
C111 C112 H112 121.0 . . ?
C111 C112 C107 118.0(4) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.1(4) . . ?
C38 C37 H37 120.0 . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C106 C105 C104 120.8(4) . . ?
C112 C107 Cl15 119.2(4) . . ?
C108 C107 Cl15 119.1(4) . . ?
C108 C107 C112 121.7(4) . . ?
C93 C94 H94 119.9 . . ?
C95 C94 C93 120.3(4) . . ?
C95 C94 H94 119.9 . . ?
C02Z C95 H95 120.2 . . ?
C94 C95 C02Z 119.7(4) . . ?
C94 C95 H95 120.2 . . ?
C47 C46 H46 119.7 . . ?
C45 C46 C47 120.7(4) . . ?
C45 C46 H46 119.7 . . ?
C101 C102 H102 120.3 . . ?
C103 C102 H102 120.3 . . ?
C103 C102 C101 119.4(4) . . ?
C113 C114 H114 120.9 . . ?
C113 C114 C115 118.1(5) . . ?
C115 C114 H114 120.9 . . ?
C115 C116 H116 119.4 . . ?
C115 C116 C117 121.2(4) . . ?
C117 C116 H116 119.4 . . ?
C105 C104 H104 121.1 . . ?
C103 C104 C105 117.8(4) . . ?
C103 C104 H104 121.1 . . ?
C70A C75A H75A 120.0 . . ?
C70A C75A C74A 120.1(8) . . ?
C74A C75A H75A 120.0 . . ?
C78 C79 H79 119.8 . . ?
C80 C79 C78 120.4(4) . . ?
C80 C79 H79 119.8 . . ?
C102 C101 Cl16 120.1(3) . . ?
C106 C101 Cl16 119.7(4) . . ?
C106 C101 C102 120.2(4) . . ?
C107 C108 H108 120.9 . . ?
C107 C108 C109 118.1(4) . . ?
C109 C108 H108 120.9 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 C105 119.9(4) . . ?
C101 C106 H106 120.0 . . ?
C102 C103 H103 119.1 . . ?
C104 C103 C102 121.8(4) . . ?
C104 C103 H103 119.1 . . ?
C113 C118 H118 121.1 . . ?
C113 C118 C117 117.8(4) . . ?
C117 C118 H118 121.1 . . ?
C114 C115 H115 119.3 . . ?
C116 C115 C114 121.4(4) . . ?
C116 C115 H115 119.3 . . ?
C70A C71A H71A 120.3 . . ?
C70A C71A C72A 119.5(7) . . ?
C72A C71A H71A 120.3 . . ?
C110 C109 C108 120.8(4) . . ?
C110 C109 H109 119.6 . . ?
C108 C109 H109 119.6 . . ?
C110 C111 H111 119.5 . . ?
C112 C111 C110 120.9(4) . . ?
C112 C111 H111 119.5 . . ?
C116 C117 C118 119.7(4) . . ?
C116 C117 H117 120.2 . . ?
C118 C117 H117 120.2 . . ?
C73A C74A C75A 119.8(7) . . ?
C73A C74A H74A 120.1 . . ?
C75A C74A H74A 120.1 . . ?
C73A C72A C71A 121.3(7) . . ?
C73A C72A H72A 119.3 . . ?
C71A C72A H72A 119.3 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C03I 120.0 . . ?
C03I C33 H33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C20 120.0 . . ?
C20 C32 H32 120.0 . . ?
C32 C20 H20 120.0 . . ?
C32 C20 C03K 120.0 . . ?
C03K C20 H20 120.0 . . ?
C20 C03K H03K 120.0 . . ?
C6 C03K C20 120.0 . . ?
C6 C03K H03K 120.0 . . ?
C03K C6 H6 120.0 . . ?
C03I C6 C03K 120.0 . . ?
C03I C6 H6 120.0 . . ?
C33 C03I Cl13 122.0(9) . . ?
C6 C03I C33 120.0 . . ?
C6 C03I Cl13 118.0(9) . . ?
C56 C68 H68 119.8 . . ?
C74 C68 H68 119.8 . . ?
C74 C68 C56 120.5(15) . . ?
C68 C56 H56 119.5 . . ?
C30 C56 C68 121.0(16) . . ?
C30 C56 H56 119.5 . . ?
C56 C30 H30 119.0 . . ?
C56 C30 C29 121.9(16) . . ?
C29 C30 H30 119.0 . . ?
C30 C29 H29 122.0 . . ?
C28 C29 C30 115.9(15) . . ?
C28 C29 H29 122.0 . . ?
C29 C28 C74 123.8(14) . . ?
C29 C28 Cl11 117.8(15) . . ?
C74 C28 Cl11 118.4(15) . . ?
C68 C74 C28 116.8(15) . . ?
C68 C74 H74 121.6 . . ?
C28 C74 H74 121.6 . . ?
C71B C70B C69 120.7(10) . . ?
C71B C70B C75B 120.1(8) . . ?
C75B C70B C69 119.2(9) . . ?
C70B C71B H71B 119.8 . . ?
C70B C71B C72B 120.3(9) . . ?
C72B C71B H71B 119.8 . . ?
C71B C72B H72B 120.3 . . ?
C73B C72B C71B 119.4(9) . . ?
C73B C72B H72B 120.3 . . ?
C72B C73B H73B 119.7 . . ?
C72B C73B C74B 120.6(9) . . ?
C74B C73B H73B 119.7 . . ?
C73B C74B H74B 119.7 . . ?
C73B C74B C75B 120.7(9) . . ?
C75B C74B H74B 119.7 . . ?
C70B C75B H75B 120.6 . . ?
C74B C75B C70B 118.7(9) . . ?
C74B C75B H75B 120.6 . . ?
C29B C28B C27 119.7(3) . . ?
C29B C28B C33B 120.0 . . ?
C33B C28B C27 120.3(3) . . ?
C28B C29B H29B 120.0 . . ?
C28B C29B C30B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C30B C31B C32B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C31B C32B C33B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C28B C33B H33B 120.0 . . ?
C32B C33B C28B 120.0 . . ?
C32B C33B H33B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C29A C30A C31A C32A 0.0 . . . . ?
C29A C28A C27 N2 -79.8(9) . . . . ?
C30A C29A C28A C33A 0.0 . . . . ?
C30A C29A C28A C27 -179.3(13) . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C28A 0.0 . . . . ?
C32A C33A C28A C29A 0.0 . . . . ?
C32A C33A C28A C27 179.3(13) . . . . ?
C33A C28A C27 N2 100.9(8) . . . . ?
C28A C29A C30A C31A 0.0 . . . . ?
C126 C125 C130 C129 0.0 . . . . ?
C125 C126 C127 C128 0.0 . . . . ?
C125 C130 C129 C128 0.0 . . . . ?
C130 C129 C128 C127 0.0 . . . . ?
C129 C128 C127 C126 0.0 . . . . ?
C127 C126 C125 C130 0.0 . . . . ?
C127 C126 C125 Cl12 174.7(15) . . . . ?
Cl17 C113 C114 C115 178.3(4) . . . . ?
Cl17 C113 C118 C117 179.1(4) . . . . ?
Cl15 C107 C108 C109 -177.8(4) . . . . ?
Cl16 C101 C106 C105 179.8(4) . . . . ?
N66 C90 C91 C92 70.6(3) . . . . ?
N66 C90 C91 C02Z -109.8(3) . . . . ?
N85 C60 C62 C31 179.7(2) . . . . ?
N85 C60 C62 C66 -0.3(4) . . . . ?
N2 C27 C28B C29B -86.8(5) . . . . ?
N2 C27 C28B C33B 92.4(4) . . . . ?
N80 C60 C62 C31 -3.6(4) . . . . ?
N80 C60 C62 C66 176.5(2) . . . . ?
N6 C34 C35 C40 -71.5(3) . . . . ?
N6 C34 C35 C36 109.5(3) . . . . ?
N84 C66 C62 C31 -6.2(4) . . . . ?
N84 C66 C62 C60 173.7(2) . . . . ?
N87 C66 C62 C31 177.3(2) . . . . ?
N87 C66 C62 C60 -2.8(4) . . . . ?
N87 C69 C70A C75A 81.8(19) . . . . ?
N87 C69 C70A C71A -98.8(19) . . . . ?
N87 C69 C70B C71B -78(3) . . . . ?
N87 C69 C70B C75B 99(3) . . . . ?
N62 C83 C84 C89 -100.0(3) . . . . ?
N62 C83 C84 C85 80.1(4) . . . . ?
C2 C31 C62 C60 -7.0(3) . . . . ?
C2 C31 C62 C66 172.9(2) . . . . ?
C2 C31 C58 C72 15.5(4) . . . . ?
C2 C31 C58 C59 -162.5(2) . . . . ?
C2 C70 C71 C72 15.0(4) . . . . ?
C2 C70 C71 C64 -165.2(2) . . . . ?
C2 C70 C57 Cl5 -16.0(4) . . . . ?
C2 C70 C57 N68 169.1(2) . . . . ?
C18 C12 C11 C4 169.0(2) . . . . ?
C18 C12 C11 C10 -12.5(3) . . . . ?
C18 C12 C13 Cl3 11.6(4) . . . . ?
C18 C12 C13 N14 -173.6(2) . . . . ?
C18 C17 C16 C10 -11.2(4) . . . . ?
C18 C17 C16 C15 166.2(2) . . . . ?
C4 C11 C10 C16 165.8(2) . . . . ?
C4 C11 C10 C9 -17.6(3) . . . . ?
C12 C18 C17 C22 166.0(2) . . . . ?
C12 C18 C17 C16 -14.0(3) . . . . ?
C12 C18 C19 Cl4 20.7(4) . . . . ?
C12 C18 C19 N24 -166.4(2) . . . . ?
C12 C11 C10 C16 -12.7(4) . . . . ?
C12 C11 C10 C9 163.9(2) . . . . ?
C5 N14 C13 Cl3 174.88(18) . . . . ?
C5 N14 C13 C12 -0.3(4) . . . . ?
C5 N6 C1 O7 178.7(2) . . . . ?
C5 N6 C1 N2 -1.5(4) . . . . ?
C5 N6 C34 C35 -85.0(3) . . . . ?
C5 C4 C11 C12 9.6(3) . . . . ?
C5 C4 C11 C10 -168.9(2) . . . . ?
C5 C4 C3 N2 -1.1(4) . . . . ?
C5 C4 C3 N8 -178.1(2) . . . . ?
C11 C4 C5 N14 1.2(4) . . . . ?
C11 C4 C5 N6 177.8(2) . . . . ?
C11 C4 C3 N2 179.5(2) . . . . ?
C11 C4 C3 N8 2.4(4) . . . . ?
C11 C12 C13 Cl3 -164.31(18) . . . . ?
C11 C12 C13 N14 10.5(4) . . . . ?
C11 C10 C9 Cl1A -162.8(2) . . . . ?
C11 C10 C9 Cl1B -143.3(3) . . . . ?
C11 C10 C9 N8 14.5(4) . . . . ?
C22 C17 C16 C10 168.9(2) . . . . ?
C22 C17 C16 C15 -13.8(3) . . . . ?
C31 C2 C70 C71 -25.2(3) . . . . ?
C31 C2 C70 C57 152.4(3) . . . . ?
C31 C2 C75 Cl6 159.14(19) . . . . ?
C31 C2 C75 N80 -14.4(4) . . . . ?
C31 C58 C59 Cl8B 155.3(2) . . . . ?
C31 C58 C59 N84 -17.2(4) . . . . ?
C31 C58 C59 Cl8A -178.3(4) . . . . ?
C23 N24 C19 Cl4 168.62(18) . . . . ?
C23 N24 C19 C18 -4.7(4) . . . . ?
C23 N27 C26 O28 -179.3(2) . . . . ?
C23 N27 C26 N25 0.3(3) . . . . ?
C23 N27 C48 C49 -85.4(3) . . . . ?
C23 C22 C17 C18 6.6(3) . . . . ?
C23 C22 C17 C16 -173.4(2) . . . . ?
C23 C22 C21 N25 0.4(3) . . . . ?
C23 C22 C21 N20 -176.4(2) . . . . ?
C17 C18 C12 C11 25.5(3) . . . . ?
C17 C18 C12 C13 -150.4(3) . . . . ?
C17 C18 C19 Cl4 -156.49(18) . . . . ?
C17 C18 C19 N24 16.4(4) . . . . ?
C17 C22 C23 N24 6.0(4) . . . . ?
C17 C22 C23 N27 -177.5(2) . . . . ?
C17 C22 C21 N25 -179.3(2) . . . . ?
C17 C22 C21 N20 4.0(4) . . . . ?
C17 C16 C10 C11 24.2(3) . . . . ?
C17 C16 C10 C9 -151.7(3) . . . . ?
C17 C16 C15 Cl2A -157.6(2) . . . . ?
C17 C16 C15 Cl2B -179.9(4) . . . . ?
C17 C16 C15 N20 13.5(4) . . . . ?
C60 N85 C67 O88 178.7(2) . . . . ?
C60 N85 C67 N87 -1.5(4) . . . . ?
C60 N85 C76 C77 89.4(3) . . . . ?
C60 N80 C75 Cl6 -169.55(18) . . . . ?
C60 N80 C75 C2 4.4(4) . . . . ?
C16 C10 C9 Cl1A 13.3(4) . . . . ?
C16 C10 C9 Cl1B 32.7(5) . . . . ?
C16 C10 C9 N8 -169.4(3) . . . . ?
C72 C58 C59 Cl8B -22.5(4) . . . . ?
C72 C58 C59 N84 165.0(3) . . . . ?
C72 C58 C59 Cl8A 4.0(5) . . . . ?
C66 N84 C59 Cl8B -167.1(2) . . . . ?
C66 N84 C59 C58 5.9(4) . . . . ?
C66 N84 C59 Cl8A 169.1(3) . . . . ?
C66 N87 C67 O88 178.0(2) . . . . ?
C66 N87 C67 N85 -1.8(4) . . . . ?
C66 N87 C69 C70A 88.3(4) . . . . ?
C66 N87 C69 C70B 96.2(6) . . . . ?
C10 C16 C15 Cl2A 19.3(4) . . . . ?
C10 C16 C15 Cl2B -3.0(5) . . . . ?
C10 C16 C15 N20 -169.6(3) . . . . ?
C70 C2 C31 C62 -168.5(2) . . . . ?
C70 C2 C31 C58 10.3(3) . . . . ?
C70 C2 C75 Cl6 -17.1(4) . . . . ?
C70 C2 C75 N80 169.4(2) . . . . ?
C3 N2 C1 O7 178.3(2) . . . . ?
C3 N2 C1 N6 -1.5(4) . . . . ?
C3 N2 C27 C28A -84.3(6) . . . . ?
C3 N2 C27 C28B -92.7(4) . . . . ?
C3 N8 C9 Cl1A 175.1(2) . . . . ?
C3 N8 C9 Cl1B 155.9(3) . . . . ?
C3 N8 C9 C10 -2.4(4) . . . . ?
C3 C4 C5 N14 -178.2(2) . . . . ?
C3 C4 C5 N6 -1.6(3) . . . . ?
C3 C4 C11 C12 -171.0(2) . . . . ?
C3 C4 C11 C10 10.5(3) . . . . ?
C63 N68 C57 Cl5 -174.03(18) . . . . ?
C63 N68 C57 C70 1.3(4) . . . . ?
C63 N62 C61 O67 -176.7(2) . . . . ?
C63 N62 C61 N66 3.3(4) . . . . ?
C63 N62 C83 C84 83.9(3) . . . . ?
C63 C64 C71 C72 170.0(2) . . . . ?
C63 C64 C71 C70 -9.7(3) . . . . ?
C63 C64 C65 N66 2.8(4) . . . . ?
C63 C64 C65 N74 178.9(2) . . . . ?
C71 C72 C58 C31 -25.7(3) . . . . ?
C71 C72 C58 C59 152.0(3) . . . . ?
C71 C72 C73 Cl7B 166.7(2) . . . . ?
C71 C72 C73 N74 -10.9(4) . . . . ?
C71 C72 C73 Cl7A 144.9(3) . . . . ?
C71 C64 C63 N68 -3.1(4) . . . . ?
C71 C64 C63 N62 -180.0(2) . . . . ?
C71 C64 C65 N66 -177.0(2) . . . . ?
C71 C64 C65 N74 -0.9(4) . . . . ?
C71 C70 C57 Cl5 161.54(19) . . . . ?
C71 C70 C57 N68 -13.4(4) . . . . ?
C62 C31 C58 C72 -165.7(2) . . . . ?
C62 C31 C58 C59 16.3(4) . . . . ?
C21 N25 C26 O28 -177.2(2) . . . . ?
C21 N25 C26 N27 3.2(3) . . . . ?
C21 N25 C41 C42 -89.2(3) . . . . ?
C21 N20 C15 Cl2A 167.60(19) . . . . ?
C21 N20 C15 Cl2B -171.6(4) . . . . ?
C21 N20 C15 C16 -4.1(4) . . . . ?
C21 C22 C23 N24 -173.7(2) . . . . ?
C21 C22 C23 N27 2.8(3) . . . . ?
C21 C22 C17 C18 -173.7(2) . . . . ?
C21 C22 C17 C16 6.3(3) . . . . ?
C13 N14 C5 N6 177.5(2) . . . . ?
C13 N14 C5 C4 -6.0(3) . . . . ?
C13 C12 C11 C4 -14.6(3) . . . . ?
C13 C12 C11 C10 163.9(2) . . . . ?
C26 N27 C23 N24 173.4(2) . . . . ?
C26 N27 C23 C22 -3.2(3) . . . . ?
C26 N27 C48 C49 98.2(3) . . . . ?
C26 N25 C21 N20 173.4(2) . . . . ?
C26 N25 C21 C22 -3.5(3) . . . . ?
C26 N25 C41 C42 90.9(3) . . . . ?
C57 N68 C63 N62 -175.7(2) . . . . ?
C57 N68 C63 C64 7.4(4) . . . . ?
C57 C70 C71 C72 -162.9(2) . . . . ?
C57 C70 C71 C64 16.9(3) . . . . ?
C61 N66 C65 N74 -179.1(2) . . . . ?
C61 N66 C65 C64 -2.9(4) . . . . ?
C61 N66 C90 C91 -96.6(3) . . . . ?
C61 N62 C63 N68 179.6(2) . . . . ?
C61 N62 C63 C64 -3.4(4) . . . . ?
C61 N62 C83 C84 -97.6(3) . . . . ?
C75 N80 C60 N85 -178.1(2) . . . . ?
C75 N80 C60 C62 5.2(4) . . . . ?
C75 C2 C31 C62 14.8(3) . . . . ?
C75 C2 C31 C58 -166.5(2) . . . . ?
C75 C2 C70 C71 151.0(3) . . . . ?
C75 C2 C70 C57 -31.5(4) . . . . ?
C58 C31 C62 C60 174.2(2) . . . . ?
C58 C31 C62 C66 -5.9(4) . . . . ?
C58 C72 C71 C64 -169.0(2) . . . . ?
C58 C72 C71 C70 10.8(4) . . . . ?
C58 C72 C73 Cl7B -8.7(4) . . . . ?
C58 C72 C73 N74 173.7(3) . . . . ?
C58 C72 C73 Cl7A -30.5(5) . . . . ?
C67 N85 C60 N80 -174.4(2) . . . . ?
C67 N85 C60 C62 2.5(4) . . . . ?
C67 N85 C76 C77 -91.0(3) . . . . ?
C67 N87 C66 N84 -172.7(2) . . . . ?
C67 N87 C66 C62 3.9(4) . . . . ?
C67 N87 C69 C70A -95.3(4) . . . . ?
C67 N87 C69 C70B -87.4(6) . . . . ?
C1 N2 C3 N8 179.8(2) . . . . ?
C1 N2 C3 C4 2.7(4) . . . . ?
C1 N2 C27 C28A 97.8(6) . . . . ?
C1 N2 C27 C28B 89.3(4) . . . . ?
C1 N6 C5 N14 179.7(2) . . . . ?
C1 N6 C5 C4 3.0(3) . . . . ?
C1 N6 C34 C35 97.0(3) . . . . ?
C19 N24 C23 N27 176.4(2) . . . . ?
C19 N24 C23 C22 -7.1(3) . . . . ?
C19 C18 C12 C11 -151.7(3) . . . . ?
C19 C18 C12 C13 32.5(4) . . . . ?
C19 C18 C17 C22 -16.4(3) . . . . ?
C19 C18 C17 C16 163.6(2) . . . . ?
C65 N66 C61 O67 180.0(2) . . . . ?
C65 N66 C61 N62 -0.1(4) . . . . ?
C65 N66 C90 C91 84.8(3) . . . . ?
C65 N74 C73 Cl7B -177.4(2) . . . . ?
C65 N74 C73 C72 0.3(4) . . . . ?
C65 N74 C73 Cl7A -156.2(3) . . . . ?
C65 C64 C63 N68 177.1(2) . . . . ?
C65 C64 C63 N62 0.2(4) . . . . ?
C65 C64 C71 C72 -10.1(4) . . . . ?
C65 C64 C71 C70 170.1(2) . . . . ?
C42 C43 C44 C45 -0.6(5) . . . . ?
C42 C47 C46 C45 0.6(7) . . . . ?
C73 N74 C65 N66 -178.0(2) . . . . ?
C73 N74 C65 C64 6.0(4) . . . . ?
C73 C72 C71 C64 15.0(3) . . . . ?
C73 C72 C71 C70 -165.3(2) . . . . ?
C73 C72 C58 C31 149.7(3) . . . . ?
C73 C72 C58 C59 -32.6(5) . . . . ?
C41 N25 C21 N20 -6.6(3) . . . . ?
C41 N25 C21 C22 176.6(2) . . . . ?
C41 N25 C26 O28 2.7(4) . . . . ?
C41 N25 C26 N27 -176.9(2) . . . . ?
C41 C42 C43 C44 177.2(3) . . . . ?
C41 C42 C47 C46 -177.2(4) . . . . ?
C9 N8 C3 N2 176.4(2) . . . . ?
C9 N8 C3 C4 -6.7(4) . . . . ?
C77 C82 C81 C80 1.1(6) . . . . ?
C77 C78 C79 C80 -0.9(7) . . . . ?
C76 N85 C60 N80 5.1(3) . . . . ?
C76 N85 C60 C62 -178.0(2) . . . . ?
C76 N85 C67 O88 -0.8(4) . . . . ?
C76 N85 C67 N87 179.0(2) . . . . ?
C76 C77 C82 C81 -177.1(3) . . . . ?
C76 C77 C78 C79 176.9(4) . . . . ?
C34 N6 C5 N14 1.8(3) . . . . ?
C34 N6 C5 C4 -174.9(2) . . . . ?
C34 N6 C1 O7 -3.3(4) . . . . ?
C34 N6 C1 N2 176.4(2) . . . . ?
C34 C35 C40 C39 177.1(3) . . . . ?
C34 C35 C36 C37 -178.6(3) . . . . ?
C90 N66 C61 O67 1.5(4) . . . . ?
C90 N66 C61 N62 -178.6(2) . . . . ?
C90 N66 C65 N74 -0.6(4) . . . . ?
C90 N66 C65 C64 175.6(2) . . . . ?
C90 C91 C92 C93 -176.6(3) . . . . ?
C90 C91 C02Z C95 179.3(3) . . . . ?
C59 N84 C66 N87 -177.1(2) . . . . ?
C59 N84 C66 C62 6.5(4) . . . . ?
C91 C92 C93 C94 -2.9(5) . . . . ?
C91 C02Z C95 C94 -2.4(6) . . . . ?
C49 C54 C53 C52 0.5(6) . . . . ?
C49 C50 C51 C52 0.2(6) . . . . ?
C35 C40 C39 C38 1.8(5) . . . . ?
C35 C36 C37 C38 1.2(6) . . . . ?
C69 N87 C66 N84 3.5(4) . . . . ?
C69 N87 C66 C62 -179.9(2) . . . . ?
C69 N87 C67 O88 1.8(4) . . . . ?
C69 N87 C67 N85 -178.1(2) . . . . ?
C69 C70A C75A C74A -179.8(13) . . . . ?
C69 C70A C71A C72A -179.4(12) . . . . ?
C69 C70B C71B C72B 180(2) . . . . ?
C69 C70B C75B C74B 179(2) . . . . ?
C15 N20 C21 N25 177.9(2) . . . . ?
C15 N20 C21 C22 -5.4(4) . . . . ?
C15 C16 C10 C11 -152.6(3) . . . . ?
C15 C16 C10 C9 31.5(5) . . . . ?
C48 N27 C23 N24 -2.8(3) . . . . ?
C48 N27 C23 C22 -179.5(2) . . . . ?
C48 N27 C26 O28 -3.0(4) . . . . ?
C48 N27 C26 N25 176.6(2) . . . . ?
C48 C49 C54 C53 -179.9(3) . . . . ?
C48 C49 C50 C51 179.5(3) . . . . ?
C27 N2 C3 N8 2.0(4) . . . . ?
C27 N2 C3 C4 -175.1(2) . . . . ?
C27 N2 C1 O7 -3.9(4) . . . . ?
C27 N2 C1 N6 176.4(2) . . . . ?
C27 C28B C29B C30B 179.1(5) . . . . ?
C27 C28B C33B C32B -179.1(5) . . . . ?
C83 N62 C63 N68 -2.0(3) . . . . ?
C83 N62 C63 C64 175.0(2) . . . . ?
C83 N62 C61 O67 4.9(4) . . . . ?
C83 N62 C61 N66 -175.0(2) . . . . ?
C83 C84 C89 C88 179.7(3) . . . . ?
C83 C84 C85 C86 -179.4(3) . . . . ?
C84 C89 C88 C87 -1.3(6) . . . . ?
C84 C85 C86 C87 0.6(6) . . . . ?
C43 C42 C41 N25 -86.4(3) . . . . ?
C43 C42 C47 C46 -1.1(6) . . . . ?
C43 C44 C45 C46 0.1(6) . . . . ?
C92 C91 C02Z C95 -1.1(5) . . . . ?
C92 C93 C94 C95 -0.6(6) . . . . ?
C70A C75A C74A C73A -0.2(16) . . . . ?
C70A C71A C72A C73A -1.3(16) . . . . ?
C40 C35 C36 C37 2.4(5) . . . . ?
C40 C39 C38 C37 1.8(6) . . . . ?
C44 C45 C46 C47 -0.1(7) . . . . ?
C89 C84 C85 C86 0.6(5) . . . . ?
C54 C49 C48 N27 101.5(3) . . . . ?
C54 C49 C50 C51 -1.6(5) . . . . ?
C54 C53 C52 C51 -1.8(6) . . . . ?
C50 C49 C48 N27 -79.6(4) . . . . ?
C50 C49 C54 C53 1.2(5) . . . . ?
C50 C51 C52 C53 1.5(7) . . . . ?
C82 C77 C76 N85 86.6(4) . . . . ?
C82 C77 C78 C79 1.5(6) . . . . ?
C82 C81 C80 C79 -0.4(7) . . . . ?
C93 C94 C95 C02Z 3.2(7) . . . . ?
C122 C121 C120 C119 -0.2(5) . . . . ?
C85 C84 C89 C88 -0.3(5) . . . . ?
C85 C86 C87 C88 -2.2(6) . . . . ?
C36 C35 C40 C39 -3.9(5) . . . . ?
C39 C38 C37 C36 -3.3(7) . . . . ?
C47 C42 C41 N25 89.6(4) . . . . ?
C47 C42 C43 C44 1.1(5) . . . . ?
C81 C80 C79 C78 0.3(7) . . . . ?
C02Z C91 C92 C93 3.8(5) . . . . ?
C86 C87 C88 C89 2.5(6) . . . . ?
C121 C122 C123 C124 0.2(5) . . . . ?
C121 C120 C119 Cl18 -179.4(3) . . . . ?
C121 C120 C119 C124 0.0(5) . . . . ?
C78 C77 C76 N85 -88.6(4) . . . . ?
C78 C77 C82 C81 -1.6(5) . . . . ?
C113 C114 C115 C116 3.3(8) . . . . ?
C113 C118 C117 C116 1.9(7) . . . . ?
C119 C124 C123 C122 -0.4(5) . . . . ?
C123 C122 C121 C120 0.1(5) . . . . ?
C123 C124 C119 Cl18 179.7(3) . . . . ?
C123 C124 C119 C120 0.3(5) . . . . ?
C112 C107 C108 C109 -0.2(7) . . . . ?
C105 C104 C103 C102 2.1(7) . . . . ?
C107 C112 C111 C110 1.2(7) . . . . ?
C107 C108 C109 C110 -8.3(7) . . . . ?
C102 C101 C106 C105 2.3(7) . . . . ?
C114 C113 C118 C117 3.1(7) . . . . ?
C104 C105 C106 C101 0.1(7) . . . . ?
C75A C70A C71A C72A 0(3) . . . . ?
C101 C102 C103 C104 0.2(7) . . . . ?
C106 C105 C104 C103 -2.3(7) . . . . ?
C103 C102 C101 Cl16 -179.9(4) . . . . ?
C103 C102 C101 C106 -2.5(7) . . . . ?
C118 C113 C114 C115 -5.7(7) . . . . ?
C115 C116 C117 C118 -4.3(8) . . . . ?
C71A C70A C75A C74A 1(3) . . . . ?
C109 C110 C111 C112 -9.4(7) . . . . ?
C111 C110 C109 C108 12.9(7) . . . . ?
C111 C112 C107 Cl15 -178.9(4) . . . . ?
C111 C112 C107 C108 3.5(7) . . . . ?
C117 C116 C115 C114 1.6(8) . . . . ?
C74A C73A C72A C71A 1.8(13) . . . . ?
C72A C73A C74A C75A -1.0(13) . . . . ?
C33 C32 C20 C03K 0.0 . . . . ?
C32 C33 C03I C6 0.0 . . . . ?
C32 C33 C03I Cl13 178.6(18) . . . . ?
C32 C20 C03K C6 0.0 . . . . ?
C20 C03K C6 C03I 0.0 . . . . ?
C03K C6 C03I C33 0.0 . . . . ?
C03K C6 C03I Cl13 -178.6(17) . . . . ?
C03I C33 C32 C20 0.0 . . . . ?
Cl12 C125 C130 C129 -174.8(15) . . . . ?
C68 C56 C30 C29 1(2) . . . . ?
C56 C68 C74 C28 -3(3) . . . . ?
C56 C30 C29 C28 -2(4) . . . . ?
C30 C29 C28 C74 1(3) . . . . ?
C30 C29 C28 Cl11 -179.7(19) . . . . ?
C29 C28 C74 C68 1(3) . . . . ?
C74 C68 C56 C30 1.5(17) . . . . ?
Cl11 C28 C74 C68 -178.0(17) . . . . ?
C70B C71B C72B C73B -3(3) . . . . ?
C71B C70B C75B C74B -3(4) . . . . ?
C71B C72B C73B C74B 3(2) . . . . ?
C72B C73B C74B C75B -4(2) . . . . ?
C73B C74B C75B C70B 4(3) . . . . ?
C75B C70B C71B C72B 3(4) . . . . ?
C28B C29B C30B C31B 0.0 . . . . ?
C29B C28B C33B C32B 0.0 . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C31B C32B C33B C28B 0.0 . . . . ?
C33B C28B C29B C30B 0.0 . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 932 electrons were 
found in a volume of 3048Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
2 chlorbenzezne per Asymmetric Unit 
which account for 928 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.091 0.074 0.276 584.8 170.6 '3 C6H5Cl'
2 0.091 -0.074 0.724 584.8 171.9 '3 C6H5Cl'
3 -0.091 0.426 0.776 584.8 170.2 '3 C6H5Cl'
4 0.091 0.574 0.224 584.8 172.3 '3 C6H5Cl'
5 0.476 0.184 0.140 177.4 61.5 '1 C6H5Cl'
6 0.476 0.316 0.640 177.4 61.4 '1 C6H5Cl'
7 0.524 0.684 0.360 177.4 59.9 '1 C6H5Cl'
8 0.524 0.816 0.860 177.4 59.8 '1 C6H5Cl'

_smtbx_masks_void_probe_radius   1.3
_smtbx_masks_void_truncation_radius 1.7
_olex2_date_sample_data_collection 2022-11-20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
