# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_mo_cn_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1989001'
loop_
_audit_author_name
_audit_author_address
'Peng Gao'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-03-09 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;
_audit_creation_date             2019-12-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        Spiro-CN-OMeTAD
_chemical_formula_moiety         'C85 H68 N6 O8, C7 H8'
_chemical_formula_sum            'C92 H76 N6 O8'
_chemical_formula_weight         1393.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2545(10)
_cell_length_b                   18.0672(18)
_cell_length_c                   20.425(2)
_cell_angle_alpha                114.844(3)
_cell_angle_beta                 101.984(3)
_cell_angle_gamma                90.435(3)
_cell_volume                     3665.7(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.84
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.7046
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1240 before and 0.0705 after correction.
The Ratio of minimum to maximum transmission is 0.9441.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1468
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1593
_diffrn_reflns_av_unetI/netI     0.1333
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            211972
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.917
_diffrn_reflns_theta_min         1.939
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11828
_reflns_number_total             29441
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0128(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     930
_refine_ls_number_reflns         29441
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2339
_refine_ls_R_factor_gt           0.0982
_refine_ls_restrained_S_all      1.031
_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)+(0.1383P)²+1.3289P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2480
_refine_ls_wR_factor_ref         0.3236
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C12(H12), C15(H15), C16(H16), C21(H21), C22(H22),
 C25(H25), C26(H26), C29(H29), C30(H30), C32(H32), C33(H33), C35(H35), C36(H36),
  C38(H38), C39(H39), C41(H41), C45(H45), C46(H46), C47(H47), C48(H48),
 C50(H50), C51(H51), C54(H54), C55(H55), C56(H56), C57(H57), C60(H60), C61(H61),
  C63(H63), C64(H64), C67(H67), C68(H68), C70(H70), C71(H71), C74(H74),
 C79(H79), C80(H80), C83(H83), C84(H84), C85(H85), C86(H86), C2AA(H2AA),
 C0AA(H0AA), C5AA(H5AA), C4AA(H4AA), C1AA(H1AA)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C37(H37A,H37B,
 H37C), C53(H53A,H53B,H53C), C65(H65A,H65B,H65C), C73(H73A,H73B,H73C), C82(H82A,
 H82B,H82C), C6AA(H6AA,H6AB,H6AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
O1 O 1.2492(2) 0.81512(15) 0.63777(13) 0.0590(7) Uani 1 1 d . . . . .
O2 O 0.9057(2) 1.05412(13) 0.13858(13) 0.0494(6) Uani 1 1 d . . . . .
O0AA O -0.23457(19) 0.99724(13) 0.45518(13) 0.0501(6) Uani 1 1 d . . . . .
N4 N 0.2209(3) 0.6107(2) 0.3488(2) 0.0771(11) Uani 1 1 d . . . . .
N1 N 0.8540(2) 0.63167(15) 0.40445(14) 0.0405(6) Uani 1 1 d . . . . .
N2 N 0.5741(2) 0.31828(13) 0.08804(15) 0.0415(6) Uani 1 1 d . . . . .
O3 O 0.9823(2) 0.19946(15) -0.02115(14) 0.0572(6) Uani 1 1 d . . . . .
N0AA N 0.5457(2) 0.90870(13) 0.21135(14) 0.0370(5) Uani 1 1 d . . . . .
O5 O 0.2166(2) 0.11993(15) 0.10991(15) 0.0595(7) Uani 1 1 d . . . . .
O6 O 0.8929(3) 0.29891(15) 0.24128(16) 0.0738(8) Uani 1 1 d . . . . .
N7 N 0.04561(19) 0.78482(14) 0.27575(13) 0.0342(5) Uani 1 1 d . . . . .
N8 N 0.1958(3) 0.40352(19) 0.1559(2) 0.0786(11) Uani 1 1 d . . . . .
O9 O 0.2529(2) 1.13473(15) 0.36508(15) 0.0639(7) Uani 1 1 d . . . . .
C1 C 1.2985(4) 0.7886(3) 0.6934(3) 0.0838(15) Uani 1 1 d . . . . .
H1A H 1.2355 0.7857 0.7191 0.126 Uiso 1 1 calc GR . . . .
H1B H 1.3678 0.8277 0.7291 0.126 Uiso 1 1 calc GR . . . .
H1C H 1.3262 0.7343 0.6702 0.126 Uiso 1 1 calc GR . . . .
C2 C 1.1517(3) 0.76685(18) 0.58326(17) 0.0411(7) Uani 1 1 d . . . . .
C3 C 1.0987(3) 0.6941(2) 0.57756(19) 0.0492(8) Uani 1 1 d . . . . .
H3 H 1.1299 0.6743 0.6134 0.059 Uiso 1 1 calc R . . . .
C4 C 1.0005(3) 0.65070(18) 0.51952(18) 0.0444(7) Uani 1 1 d . . . . .
H4 H 0.9637 0.6013 0.5161 0.053 Uiso 1 1 calc R . . . .
C5 C 0.9546(2) 0.67784(17) 0.46629(16) 0.0368(6) Uani 1 1 d . . . . .
C6 C 0.7436(2) 0.66696(17) 0.39956(15) 0.0339(6) Uani 1 1 d . . . . .
C7 C 0.6650(2) 0.64875(16) 0.33030(15) 0.0319(6) Uani 1 1 d . . . . .
H7 H 0.6860 0.6131 0.2856 0.038 Uiso 1 1 calc R . . . .
C8 C 0.5563(2) 0.68406(16) 0.32879(14) 0.0297(5) Uani 1 1 d . . . . .
C9 C 0.4527(2) 0.67231(15) 0.26163(14) 0.0284(5) Uani 1 1 d . . . . .
C10 C 0.4095(2) 0.58032(15) 0.21956(14) 0.0300(5) Uani 1 1 d . . . . .
C11 C 0.4788(2) 0.52995(15) 0.16544(14) 0.0294(5) Uani 1 1 d . . . . .
C12 C 0.4914(2) 0.44787(16) 0.15169(16) 0.0337(6) Uani 1 1 d . . . . .
H12 H 0.4549 0.4246 0.1777 0.040 Uiso 1 1 calc R . . . .
C13 C 0.5565(2) 0.39957(15) 0.10041(16) 0.0342(6) Uani 1 1 d . . . . .
C14 C 0.6772(2) 0.28431(16) 0.06048(17) 0.0360(6) Uani 1 1 d . . . . .
C15 C 0.6636(3) 0.20961(16) -0.00093(17) 0.0385(6) Uani 1 1 d . . . . .
H15 H 0.5851 0.1795 -0.0240 0.046 Uiso 1 1 calc R . . . .
C16 C 0.7639(3) 0.17817(18) -0.02911(17) 0.0408(7) Uani 1 1 d . . . . .
H16 H 0.7544 0.1261 -0.0704 0.049 Uiso 1 1 calc R . . . .
C17 C 0.8775(3) 0.22301(18) 0.00313(17) 0.0414(7) Uani 1 1 d . . . . .
C18 C 0.9777(4) 0.1191(3) -0.0766(2) 0.0728(12) Uani 1 1 d . . . . .
H18A H 0.9534 0.0796 -0.0592 0.109 Uiso 1 1 calc GR . . . .
H18B H 1.0585 0.1095 -0.0875 0.109 Uiso 1 1 calc GR . . . .
H18C H 0.9181 0.1123 -0.1217 0.109 Uiso 1 1 calc GR . . . .
C19 C 0.8759(4) 1.0817(3) 0.0817(2) 0.0676(11) Uani 1 1 d . . . . .
H19A H 0.8360 1.0355 0.0347 0.101 Uiso 1 1 calc GR . . . .
H19B H 0.9507 1.1042 0.0761 0.101 Uiso 1 1 calc GR . . . .
H19C H 0.8204 1.1244 0.0952 0.101 Uiso 1 1 calc GR . . . .
C20 C 0.8112(3) 1.01978(16) 0.15325(17) 0.0372(6) Uani 1 1 d . . . . .
C21 C 0.8451(3) 0.98657(18) 0.20347(17) 0.0399(6) Uani 1 1 d . . . . .
H21 H 0.9292 0.9889 0.2251 0.048 Uiso 1 1 calc R . . . .
C22 C 0.7585(3) 0.95019(18) 0.22251(16) 0.0372(6) Uani 1 1 d . . . . .
H22 H 0.7832 0.9277 0.2571 0.045 Uiso 1 1 calc R . . . .
C23 C 0.6363(2) 0.94637(15) 0.19160(15) 0.0319(6) Uani 1 1 d . . . . .
C24 C 0.5436(2) 0.82439(15) 0.19154(15) 0.0296(5) Uani 1 1 d . . . . .
C25 C 0.5865(2) 0.77331(15) 0.12981(15) 0.0318(5) Uani 1 1 d . . . . .
H25 H 0.6178 0.7960 0.1017 0.038 Uiso 1 1 calc R . . . .
C26 C 0.5836(2) 0.69065(16) 0.10968(15) 0.0333(6) Uani 1 1 d . . . . .
H26 H 0.6132 0.6569 0.0676 0.040 Uiso 1 1 calc R . . . .
C27 C 0.5377(2) 0.65458(15) 0.14982(14) 0.0284(5) Uani 1 1 d . . . . .
C28 C 0.5383(2) 0.56657(15) 0.13032(14) 0.0295(5) Uani 1 1 d . . . . .
C29 C 0.5989(3) 0.51636(17) 0.07717(16) 0.0353(6) Uani 1 1 d . . . . .
H29 H 0.6360 0.5391 0.0511 0.042 Uiso 1 1 calc R . . . .
C30 C 0.6062(3) 0.43447(17) 0.06149(16) 0.0361(6) Uani 1 1 d . . . . .
H30 H 0.6456 0.4017 0.0238 0.043 Uiso 1 1 calc R . . . .
C31 C 0.4850(3) 0.26707(16) 0.09441(17) 0.0367(6) Uani 1 1 d . . . . .
C32 C 0.3613(3) 0.26615(17) 0.06596(18) 0.0406(7) Uani 1 1 d . . . . .
H32 H 0.3362 0.3003 0.0419 0.049 Uiso 1 1 calc R . . . .
C33 C 0.2745(3) 0.21676(18) 0.07189(18) 0.0436(7) Uani 1 1 d . . . . .
H33 H 0.1904 0.2172 0.0523 0.052 Uiso 1 1 calc R . . . .
C34 C 0.3099(3) 0.16669(18) 0.10624(18) 0.0426(7) Uani 1 1 d . . . . .
C35 C 0.4330(3) 0.16465(19) 0.13384(19) 0.0471(8) Uani 1 1 d . . . . .
H35 H 0.4576 0.1288 0.1562 0.057 Uiso 1 1 calc R . . . .
C36 C 0.5202(3) 0.21586(18) 0.12838(19) 0.0449(7) Uani 1 1 d . . . . .
H36 H 0.6043 0.2157 0.1481 0.054 Uiso 1 1 calc R . . . .
C37 C 0.2437(4) 0.0831(3) 0.1589(3) 0.0770(13) Uani 1 1 d . . . . .
H37A H 0.2976 0.0403 0.1410 0.116 Uiso 1 1 calc GR . . . .
H37B H 0.1679 0.0586 0.1615 0.116 Uiso 1 1 calc GR . . . .
H37C H 0.2846 0.1247 0.2083 0.116 Uiso 1 1 calc GR . . . .
C38 C 0.7926(3) 0.32754(18) 0.09368(18) 0.0426(7) Uani 1 1 d . . . . .
H38 H 0.8032 0.3781 0.1368 0.051 Uiso 1 1 calc R . . . .
C39 C 0.8920(3) 0.29785(19) 0.06478(18) 0.0451(7) Uani 1 1 d . . . . .
H39 H 0.9701 0.3286 0.0871 0.054 Uiso 1 1 calc R . . . .
C40 C 0.4956(2) 0.70581(15) 0.21187(14) 0.0275(5) Uani 1 1 d . . . . .
C41 C 0.4992(2) 0.78928(15) 0.23217(15) 0.0301(5) Uani 1 1 d . . . . .
H41 H 0.4708 0.8234 0.2746 0.036 Uiso 1 1 calc R . . . .
C42 C 0.3587(2) 0.72432(15) 0.29909(14) 0.0292(5) Uani 1 1 d . . . . .
C43 C 0.4035(2) 0.76310(17) 0.37599(15) 0.0335(6) Uani 1 1 d . . . . .
C44 C 0.5246(2) 0.73818(18) 0.39436(16) 0.0351(6) Uani 1 1 d . . . . .
C45 C 0.6039(3) 0.7573(2) 0.46195(16) 0.0433(7) Uani 1 1 d . . . . .
H45 H 0.5848 0.7948 0.5066 0.052 Uiso 1 1 calc R . . . .
C46 C 0.7113(3) 0.7211(2) 0.46371(16) 0.0423(7) Uani 1 1 d . . . . .
H46 H 0.7649 0.7336 0.5104 0.051 Uiso 1 1 calc R . . . .
C47 C 1.1046(3) 0.79514(18) 0.53053(16) 0.0391(6) Uani 1 1 d . . . . .
H47 H 1.1396 0.8452 0.5344 0.047 Uiso 1 1 calc R . . . .
C48 C 1.0072(3) 0.75039(18) 0.47268(17) 0.0393(6) Uani 1 1 d . . . . .
H48 H 0.9758 0.7699 0.4366 0.047 Uiso 1 1 calc R . . . .
C49 C 0.8618(3) 0.54763(18) 0.36064(16) 0.0379(6) Uani 1 1 d . . . . .
C50 C 0.9740(3) 0.5216(2) 0.34827(19) 0.0482(8) Uani 1 1 d . . . . .
H50 H 1.0433 0.5612 0.3672 0.058 Uiso 1 1 calc R . . . .
C51 C 0.9882(3) 0.4399(2) 0.3093(2) 0.0545(9) Uani 1 1 d . . . . .
H51 H 1.0666 0.4238 0.3027 0.065 Uiso 1 1 calc R . . . .
C52 C 0.8887(3) 0.3823(2) 0.28011(19) 0.0529(8) Uani 1 1 d . . . . .
C53 C 1.0124(5) 0.2722(3) 0.2393(3) 0.0994(17) Uani 1 1 d . . . . .
H53A H 1.0476 0.2892 0.2071 0.149 Uiso 1 1 calc GR . . . .
H53B H 1.0064 0.2123 0.2200 0.149 Uiso 1 1 calc GR . . . .
H53C H 1.0648 0.2970 0.2896 0.149 Uiso 1 1 calc GR . . . .
C54 C 0.7749(3) 0.4062(2) 0.2897(2) 0.0574(9) Uani 1 1 d . . . . .
H54 H 0.7054 0.3666 0.2687 0.069 Uiso 1 1 calc R . . . .
C55 C 0.7623(3) 0.4887(2) 0.33042(19) 0.0480(8) Uani 1 1 d . . . . .
H55 H 0.6840 0.5047 0.3375 0.058 Uiso 1 1 calc R . . . .
C56 C 0.3304(2) 0.81066(18) 0.41941(16) 0.0380(6) Uani 1 1 d . . . . .
H56 H 0.3596 0.8378 0.4717 0.046 Uiso 1 1 calc R . . . .
C57 C 0.2135(2) 0.81906(18) 0.38671(16) 0.0363(6) Uani 1 1 d . . . . .
H57 H 0.1634 0.8521 0.4173 0.044 Uiso 1 1 calc R . . . .
C58 C 0.1675(2) 0.78035(16) 0.31021(15) 0.0320(6) Uani 1 1 d . . . . .
C59 C -0.0307(2) 0.83714(16) 0.31852(15) 0.0313(5) Uani 1 1 d . . . . .
C60 C 0.0089(2) 0.92068(17) 0.36202(17) 0.0371(6) Uani 1 1 d . . . . .
H60 H 0.0851 0.9423 0.3607 0.045 Uiso 1 1 calc R . . . .
C61 C -0.0605(2) 0.97200(17) 0.40656(17) 0.0367(6) Uani 1 1 d . . . . .
H61 H -0.0313 1.0282 0.4363 0.044 Uiso 1 1 calc R . . . .
C62 C -0.1730(2) 0.94158(17) 0.40804(16) 0.0349(6) Uani 1 1 d . . . . .
C63 C -0.2158(2) 0.85998(17) 0.36354(15) 0.0351(6) Uani 1 1 d . . . . .
H63 H -0.2937 0.8391 0.3633 0.042 Uiso 1 1 calc R . . . .
C64 C -0.1443(2) 0.80829(16) 0.31888(15) 0.0324(6) Uani 1 1 d . . . . .
H64 H -0.1744 0.7524 0.2883 0.039 Uiso 1 1 calc R . . . .
C65 C -0.3449(4) 0.9662(2) 0.4624(3) 0.0732(13) Uani 1 1 d . . . . .
H65A H -0.4052 0.9458 0.4150 0.110 Uiso 1 1 calc GR . . . .
H65B H -0.3765 1.0100 0.5005 0.110 Uiso 1 1 calc GR . . . .
H65C H -0.3291 0.9212 0.4769 0.110 Uiso 1 1 calc GR . . . .
C66 C -0.0108(2) 0.71193(18) 0.21109(16) 0.0366(6) Uani 1 1 d . . . . .
C67 C -0.0462(3) 0.7136(2) 0.14369(18) 0.0496(8) Uani 1 1 d . . . . .
H67 H -0.0405 0.7640 0.1399 0.059 Uiso 1 1 calc R . . . .
C68 C -0.0918(3) 0.6393(3) 0.07918(18) 0.0599(10) Uani 1 1 d . . . . .
H68 H -0.1160 0.6393 0.0318 0.072 Uiso 1 1 calc R . . . .
C69 C -0.1002(3) 0.5669(2) 0.08671(19) 0.0536(9) Uani 1 1 d . . . . .
C70 C -0.0664(3) 0.5660(2) 0.1538(2) 0.0550(9) Uani 1 1 d . . . . .
H70 H -0.0726 0.5157 0.1579 0.066 Uiso 1 1 calc R . . . .
C71 C -0.0227(3) 0.63823(19) 0.21659(18) 0.0432(7) Uani 1 1 d . . . . .
H71 H -0.0008 0.6375 0.2638 0.052 Uiso 1 1 calc R . . . .
O72 O -0.1379(3) 0.49101(19) 0.02746(16) 0.0828(9) Uani 1 1 d . . . . .
C73 C -0.1804(4) 0.4862(4) -0.0432(2) 0.0976(18) Uani 1 1 d . . . . .
H73A H -0.2144 0.4297 -0.0776 0.146 Uiso 1 1 calc GR . . . .
H73B H -0.1128 0.5024 -0.0596 0.146 Uiso 1 1 calc GR . . . .
H73C H -0.2441 0.5230 -0.0424 0.146 Uiso 1 1 calc GR . . . .
C74 C 0.2441(2) 0.73433(16) 0.26544(15) 0.0318(6) Uani 1 1 d . . . . .
H74 H 0.2176 0.7105 0.2129 0.038 Uiso 1 1 calc R . . . .
C75 C 0.3165(3) 0.54655(17) 0.23502(18) 0.0396(7) Uani 1 1 d . . . . .
C76 C 0.2648(3) 0.58713(19) 0.2984(2) 0.0511(8) Uani 1 1 d . . . . .
C77 C 0.2559(3) 0.4644(2) 0.1897(2) 0.0517(9) Uani 1 1 d . . . . .
C78 C 0.4697(2) 0.96084(17) 0.25322(16) 0.0344(6) Uani 1 1 d . . . . .
C79 C 0.5168(3) 1.04158(18) 0.30455(17) 0.0417(7) Uani 1 1 d . . . . .
H79 H 0.6013 1.0583 0.3143 0.050 Uiso 1 1 calc R . . . .
C80 C 0.4423(3) 1.09679(19) 0.34084(18) 0.0478(8) Uani 1 1 d . . . . .
H80 H 0.4756 1.1513 0.3747 0.057 Uiso 1 1 calc R . . . .
C81 C 0.3204(3) 1.07343(19) 0.32835(17) 0.0434(7) Uani 1 1 d . . . . .
C82 C 0.1261(3) 1.1186(2) 0.3469(3) 0.0659(11) Uani 1 1 d . . . . .
H82A H 0.0947 1.1056 0.2943 0.099 Uiso 1 1 calc GR . . . .
H82B H 0.0908 1.1670 0.3774 0.099 Uiso 1 1 calc GR . . . .
H82C H 0.1035 1.0719 0.3560 0.099 Uiso 1 1 calc GR . . . .
C83 C 0.2714(3) 0.99326(18) 0.28142(16) 0.0393(6) Uani 1 1 d . . . . .
H83 H 0.1880 0.9764 0.2752 0.047 Uiso 1 1 calc R . . . .
C84 C 0.3472(3) 0.93709(18) 0.24300(17) 0.0388(6) Uani 1 1 d . . . . .
H84 H 0.3139 0.8824 0.2098 0.047 Uiso 1 1 calc R . . . .
C85 C 0.6023(3) 0.97886(18) 0.14058(17) 0.0400(7) Uani 1 1 d . . . . .
H85 H 0.5182 0.9758 0.1185 0.048 Uiso 1 1 calc R . . . .
C86 C 0.6891(3) 1.01574(18) 0.12140(18) 0.0419(7) Uani 1 1 d . . . . .
H86 H 0.6648 1.0380 0.0866 0.050 Uiso 1 1 calc R . . . .
C2AA C 0.3043(8) 0.4147(6) 0.4282(5) 0.155(3) Uiso 1 1 d . . . . .
H2AA H 0.2539 0.4142 0.4600 0.187 Uiso 1 1 calc R . . . .
C0AA C 0.3826(9) 0.3289(6) 0.3141(6) 0.169(3) Uiso 1 1 d . . . . .
H0AA H 0.3793 0.2793 0.2709 0.203 Uiso 1 1 calc R . . . .
C5AA C 0.4322(10) 0.3994(7) 0.3233(6) 0.192(4) Uiso 1 1 d . . . . .
H5AA H 0.4789 0.3984 0.2892 0.230 Uiso 1 1 calc R . . . .
C4AA C 0.4219(10) 0.4794(7) 0.3815(6) 0.197(4) Uiso 1 1 d . . . . .
H4AA H 0.4653 0.5270 0.3855 0.236 Uiso 1 1 calc R . . . .
C1AA C 0.3357(13) 0.3330(10) 0.3724(9) 0.253(6) Uiso 1 1 d . . . . .
H1AA H 0.3224 0.2844 0.3784 0.304 Uiso 1 1 calc R . . . .
C3AA C 0.3470(13) 0.4873(9) 0.4328(8) 0.234(5) Uiso 1 1 d . . . . .
C6AA C 0.3618(17) 0.5890(11) 0.5033(11) 0.349(10) Uiso 1 1 d . . . . .
H6AA H 0.3103 0.5915 0.5373 0.523 Uiso 1 1 calc GR . . . .
H6AB H 0.3360 0.6263 0.4807 0.523 Uiso 1 1 calc GR . . . .
H6AC H 0.4473 0.6054 0.5309 0.523 Uiso 1 1 calc GR . . . .


_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
O1 C1 1.423(5) . ?
O1 C2 1.366(3) . ?
O2 C19 1.428(4) . ?
O2 C20 1.373(3) . ?
O0AA C62 1.376(3) . ?
O0AA C65 1.419(4) . ?
N4 C76 1.154(4) . ?
N1 C5 1.442(3) . ?
N1 C6 1.405(3) . ?
N1 C49 1.417(4) . ?
N2 C13 1.405(3) . ?
N2 C14 1.425(3) . ?
N2 C31 1.421(3) . ?
O3 C17 1.375(3) . ?
O3 C18 1.410(4) . ?
N0AA C23 1.434(3) . ?
N0AA C24 1.401(3) . ?
N0AA C78 1.411(3) . ?
O5 C34 1.377(3) . ?
O5 C37 1.404(4) . ?
O6 C52 1.383(4) . ?
O6 C53 1.435(6) . ?
N7 C58 1.425(3) . ?
N7 C59 1.423(3) . ?
N7 C66 1.435(3) . ?
N8 C77 1.140(4) . ?
O9 C81 1.385(4) . ?
O9 C82 1.394(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.388(4) . ?
C2 C47 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(4) . ?
C5 C48 1.378(4) . ?
C6 C7 1.406(4) . ?
C6 C46 1.390(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(4) . ?
C8 C9 1.541(4) . ?
C8 C44 1.408(4) . ?
C9 C10 1.533(3) . ?
C9 C40 1.532(4) . ?
C9 C42 1.529(3) . ?
C10 C11 1.477(4) . ?
C10 C75 1.363(4) . ?
C11 C12 1.403(4) . ?
C11 C28 1.412(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(4) . ?
C13 C30 1.394(4) . ?
C14 C15 1.383(4) . ?
C14 C38 1.390(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(4) . ?
C17 C39 1.386(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.384(4) . ?
C20 C86 1.380(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.377(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(4) . ?
C23 C85 1.389(4) . ?
C24 C25 1.399(4) . ?
C24 C41 1.396(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.370(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.408(4) . ?
C27 C28 1.468(3) . ?
C27 C40 1.399(4) . ?
C28 C29 1.398(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(4) . ?
C31 C36 1.387(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.375(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(4) . ?
C34 C35 1.390(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.396(4) . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38 0.9500 . ?
C38 C39 1.380(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.398(4) . ?
C42 C74 1.381(4) . ?
C43 C44 1.463(4) . ?
C43 C56 1.369(4) . ?
C44 C45 1.380(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.378(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.386(4) . ?
C49 C55 1.382(4) . ?
C50 H50 0.9500 . ?
C50 C51 1.381(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.371(5) . ?
C52 C54 1.381(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54 0.9500 . ?
C54 C55 1.393(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.387(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.392(4) . ?
C58 C74 1.404(3) . ?
C59 C60 1.402(4) . ?
C59 C64 1.380(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.376(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.388(4) . ?
C62 C63 1.383(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.397(4) . ?
C64 H64 0.9500 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.364(4) . ?
C66 C71 1.390(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.423(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.384(6) . ?
C69 C70 1.352(5) . ?
C69 O72 1.381(4) . ?
C70 H70 0.9500 . ?
C70 C71 1.383(4) . ?
C71 H71 0.9500 . ?
O72 C73 1.389(6) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74 0.9500 . ?
C75 C76 1.439(4) . ?
C75 C77 1.447(4) . ?
C78 C79 1.407(4) . ?
C78 C84 1.387(4) . ?
C79 H79 0.9500 . ?
C79 C80 1.377(4) . ?
C80 H80 0.9500 . ?
C80 C81 1.372(4) . ?
C81 C83 1.387(4) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83 0.9500 . ?
C83 C84 1.413(4) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C85 C86 1.386(4) . ?
C86 H86 0.9500 . ?
C2AA H2AA 0.9500 . ?
C2AA C1AA 1.538(15) . ?
C2AA C3AA 1.351(14) . ?
C0AA H0AA 0.9500 . ?
C0AA C5AA 1.309(12) . ?
C0AA C1AA 1.375(15) . ?
C5AA H5AA 0.9500 . ?
C5AA C4AA 1.460(13) . ?
C4AA H4AA 0.9500 . ?
C4AA C3AA 1.440(15) . ?
C1AA H1AA 0.9500 . ?
C3AA C6AA 1.775(19) . ?
C6AA H6AA 0.9800 . ?
C6AA H6AB 0.9800 . ?
C6AA H6AC 0.9800 . ?

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
C2 O1 C1 116.8(3) . . ?
C20 O2 C19 117.3(3) . . ?
C62 O0AA C65 116.8(2) . . ?
C6 N1 C5 118.1(2) . . ?
C6 N1 C49 122.1(2) . . ?
C49 N1 C5 118.6(2) . . ?
C13 N2 C14 118.6(2) . . ?
C13 N2 C31 121.5(2) . . ?
C31 N2 C14 119.5(2) . . ?
C17 O3 C18 117.6(3) . . ?
C24 N0AA C23 118.1(2) . . ?
C24 N0AA C78 124.9(2) . . ?
C78 N0AA C23 116.9(2) . . ?
C34 O5 C37 117.8(3) . . ?
C52 O6 C53 116.1(3) . . ?
C58 N7 C66 115.1(2) . . ?
C59 N7 C58 120.3(2) . . ?
C59 N7 C66 118.4(2) . . ?
C81 O9 C82 118.5(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 125.2(3) . . ?
O1 C2 C47 115.3(3) . . ?
C3 C2 C47 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.1(3) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 N1 121.4(3) . . ?
C48 C5 N1 119.8(3) . . ?
C48 C5 C4 118.8(3) . . ?
N1 C6 C7 120.9(2) . . ?
C46 C6 N1 120.0(2) . . ?
C46 C6 C7 119.1(2) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 C6 118.4(2) . . ?
C8 C7 H7 120.8 . . ?
C7 C8 C9 129.1(2) . . ?
C7 C8 C44 121.6(2) . . ?
C44 C8 C9 109.2(2) . . ?
C10 C9 C8 107.3(2) . . ?
C40 C9 C8 111.33(19) . . ?
C40 C9 C10 111.6(2) . . ?
C42 C9 C8 101.9(2) . . ?
C42 C9 C10 114.0(2) . . ?
C42 C9 C40 110.3(2) . . ?
C11 C10 C9 116.7(2) . . ?
C75 C10 C9 121.2(2) . . ?
C75 C10 C11 122.0(2) . . ?
C12 C11 C10 120.8(2) . . ?
C12 C11 C28 119.9(2) . . ?
C28 C11 C10 119.2(2) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(2) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 N2 122.0(2) . . ?
C30 C13 N2 119.7(2) . . ?
C30 C13 C12 118.2(2) . . ?
C15 C14 N2 120.8(2) . . ?
C15 C14 C38 119.0(3) . . ?
C38 C14 N2 120.1(2) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
O3 C17 C16 125.0(3) . . ?
O3 C17 C39 114.9(3) . . ?
C16 C17 C39 120.0(3) . . ?
O3 C18 H18A 109.5 . . ?
O3 C18 H18B 109.5 . . ?
O3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 C21 115.4(3) . . ?
O2 C20 C86 125.0(3) . . ?
C86 C20 C21 119.6(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(3) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 N0AA 120.4(3) . . ?
C22 C23 C85 119.0(2) . . ?
C85 C23 N0AA 120.6(2) . . ?
C25 C24 N0AA 120.0(2) . . ?
C41 C24 N0AA 121.5(2) . . ?
C41 C24 C25 118.5(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C27 121.6(2) . . ?
C27 C26 H26 119.2 . . ?
C26 C27 C28 122.0(2) . . ?
C40 C27 C26 118.0(2) . . ?
C40 C27 C28 119.9(2) . . ?
C11 C28 C27 120.9(2) . . ?
C29 C28 C11 117.7(2) . . ?
C29 C28 C27 121.4(2) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 121.9(3) . . ?
C30 C29 H29 119.0 . . ?
C13 C30 H30 119.7 . . ?
C29 C30 C13 120.7(2) . . ?
C29 C30 H30 119.7 . . ?
C32 C31 N2 121.0(3) . . ?
C36 C31 N2 120.5(3) . . ?
C36 C31 C32 118.5(3) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 C31 121.4(3) . . ?
C33 C32 H32 119.3 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
O5 C34 C35 124.0(3) . . ?
C33 C34 O5 115.6(3) . . ?
C33 C34 C35 120.4(3) . . ?
C34 C35 H35 120.4 . . ?
C34 C35 C36 119.3(3) . . ?
C36 C35 H35 120.4 . . ?
C31 C36 C35 120.6(3) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
O5 C37 H37A 109.5 . . ?
O5 C37 H37B 109.5 . . ?
O5 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C14 C38 H38 119.6 . . ?
C39 C38 C14 120.8(3) . . ?
C39 C38 H38 119.6 . . ?
C17 C39 H39 120.1 . . ?
C38 C39 C17 119.8(3) . . ?
C38 C39 H39 120.1 . . ?
C27 C40 C9 121.2(2) . . ?
C41 C40 C9 118.5(2) . . ?
C41 C40 C27 120.2(2) . . ?
C24 C41 H41 119.3 . . ?
C40 C41 C24 121.4(2) . . ?
C40 C41 H41 119.3 . . ?
C43 C42 C9 110.5(2) . . ?
C74 C42 C9 127.6(2) . . ?
C74 C42 C43 122.0(2) . . ?
C42 C43 C44 108.8(2) . . ?
C56 C43 C42 119.0(2) . . ?
C56 C43 C44 132.0(3) . . ?
C8 C44 C43 109.5(2) . . ?
C45 C44 C8 119.4(3) . . ?
C45 C44 C43 131.0(3) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 C44 119.1(3) . . ?
C46 C45 H45 120.5 . . ?
C6 C46 H46 118.9 . . ?
C45 C46 C6 122.3(3) . . ?
C45 C46 H46 118.9 . . ?
C2 C47 H47 120.1 . . ?
C48 C47 C2 119.9(3) . . ?
C48 C47 H47 120.1 . . ?
C5 C48 C47 121.0(3) . . ?
C5 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C50 C49 N1 119.5(3) . . ?
C55 C49 N1 123.0(3) . . ?
C55 C49 C50 117.4(3) . . ?
C49 C50 H50 119.0 . . ?
C51 C50 C49 122.0(3) . . ?
C51 C50 H50 119.0 . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.7(3) . . ?
C52 C51 H51 120.2 . . ?
C51 C52 O6 124.5(3) . . ?
C51 C52 C54 119.9(3) . . ?
C54 C52 O6 115.7(3) . . ?
O6 C53 H53A 109.5 . . ?
O6 C53 H53B 109.5 . . ?
O6 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C52 C54 H54 120.1 . . ?
C52 C54 C55 119.8(3) . . ?
C55 C54 H54 120.1 . . ?
C49 C55 C54 121.2(3) . . ?
C49 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C43 C56 H56 120.1 . . ?
C43 C56 C57 119.8(3) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 119.1 . . ?
C56 C57 C58 121.8(2) . . ?
C58 C57 H57 119.1 . . ?
C57 C58 N7 122.7(2) . . ?
C57 C58 C74 118.5(2) . . ?
C74 C58 N7 118.8(2) . . ?
C60 C59 N7 120.0(2) . . ?
C64 C59 N7 122.0(2) . . ?
C64 C59 C60 118.0(2) . . ?
C59 C60 H60 119.3 . . ?
C61 C60 C59 121.3(2) . . ?
C61 C60 H60 119.3 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0(3) . . ?
C62 C61 H61 120.0 . . ?
O0AA C62 C61 115.7(2) . . ?
O0AA C62 C63 124.7(2) . . ?
C63 C62 C61 119.6(2) . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 119.9(2) . . ?
C64 C63 H63 120.0 . . ?
C59 C64 C63 121.1(2) . . ?
C59 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
O0AA C65 H65A 109.5 . . ?
O0AA C65 H65B 109.5 . . ?
O0AA C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 N7 120.5(3) . . ?
C67 C66 C71 119.9(3) . . ?
C71 C66 N7 119.5(3) . . ?
C66 C67 H67 120.2 . . ?
C66 C67 C68 119.6(3) . . ?
C68 C67 H67 120.2 . . ?
C67 C68 H68 120.6 . . ?
C69 C68 C67 118.8(3) . . ?
C69 C68 H68 120.6 . . ?
C70 C69 C68 121.2(3) . . ?
C70 C69 O72 115.3(4) . . ?
O72 C69 C68 123.5(4) . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 120.0(4) . . ?
C71 C70 H70 120.0 . . ?
C66 C71 H71 119.8 . . ?
C70 C71 C66 120.5(3) . . ?
C70 C71 H71 119.8 . . ?
C69 O72 C73 119.4(4) . . ?
O72 C73 H73A 109.5 . . ?
O72 C73 H73B 109.5 . . ?
O72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C42 C74 C58 118.9(2) . . ?
C42 C74 H74 120.6 . . ?
C58 C74 H74 120.6 . . ?
C10 C75 C76 125.1(3) . . ?
C10 C75 C77 124.4(3) . . ?
C76 C75 C77 110.5(2) . . ?
N4 C76 C75 172.0(3) . . ?
N8 C77 C75 171.9(3) . . ?
C79 C78 N0AA 119.4(2) . . ?
C84 C78 N0AA 122.4(3) . . ?
C84 C78 C79 118.1(2) . . ?
C78 C79 H79 119.5 . . ?
C80 C79 C78 121.1(3) . . ?
C80 C79 H79 119.5 . . ?
C79 C80 H80 119.9 . . ?
C81 C80 C79 120.3(3) . . ?
C81 C80 H80 119.9 . . ?
O9 C81 C83 123.9(3) . . ?
C80 C81 O9 115.5(3) . . ?
C80 C81 C83 120.6(3) . . ?
O9 C82 H82A 109.5 . . ?
O9 C82 H82B 109.5 . . ?
O9 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83 120.5 . . ?
C81 C83 C84 119.0(3) . . ?
C84 C83 H83 120.5 . . ?
C78 C84 C83 120.8(3) . . ?
C78 C84 H84 119.6 . . ?
C83 C84 H84 119.6 . . ?
C23 C85 H85 119.5 . . ?
C86 C85 C23 121.0(3) . . ?
C86 C85 H85 119.5 . . ?
C20 C86 C85 119.4(3) . . ?
C20 C86 H86 120.3 . . ?
C85 C86 H86 120.3 . . ?
C1AA C2AA H2AA 119.3 . . ?
C3AA C2AA H2AA 119.3 . . ?
C3AA C2AA C1AA 121.3(12) . . ?
C5AA C0AA H0AA 123.0 . . ?
C5AA C0AA C1AA 114.0(12) . . ?
C1AA C0AA H0AA 123.0 . . ?
C0AA C5AA H5AA 117.2 . . ?
C0AA C5AA C4AA 125.6(12) . . ?
C4AA C5AA H5AA 117.2 . . ?
C5AA C4AA H4AA 119.5 . . ?
C3AA C4AA C5AA 121.1(12) . . ?
C3AA C4AA H4AA 119.5 . . ?
C2AA C1AA H1AA 119.4 . . ?
C0AA C1AA C2AA 121.3(13) . . ?
C0AA C1AA H1AA 119.4 . . ?
C2AA C3AA C4AA 113.7(13) . . ?
C2AA C3AA C6AA 132.0(13) . . ?
C4AA C3AA C6AA 112.1(13) . . ?
C3AA C6AA H6AA 109.5 . . ?
C3AA C6AA H6AB 109.5 . . ?
C3AA C6AA H6AC 109.5 . . ?
H6AA C6AA H6AB 109.5 . . ?
H6AA C6AA H6AC 109.5 . . ?
H6AB C6AA H6AC 109.5 . . ?

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
O1 C2 C3 C4 -179.8(3) . . . . ?
O1 C2 C47 C48 179.2(3) . . . . ?
O2 C20 C21 C22 -179.8(3) . . . . ?
O2 C20 C86 C85 179.6(3) . . . . ?
O0AA C62 C63 C64 -178.6(3) . . . . ?
N1 C5 C48 C47 -179.0(3) . . . . ?
N1 C6 C7 C8 178.8(2) . . . . ?
N1 C6 C46 C45 -179.9(3) . . . . ?
N1 C49 C50 C51 176.6(3) . . . . ?
N1 C49 C55 C54 -177.8(3) . . . . ?
N2 C13 C30 C29 -174.6(3) . . . . ?
N2 C14 C15 C16 177.7(3) . . . . ?
N2 C14 C38 C39 -175.9(3) . . . . ?
N2 C31 C32 C33 180.0(3) . . . . ?
N2 C31 C36 C35 -179.1(3) . . . . ?
O3 C17 C39 C38 179.8(3) . . . . ?
N0AA C23 C85 C86 179.7(3) . . . . ?
N0AA C24 C25 C26 -179.4(2) . . . . ?
N0AA C24 C41 C40 179.1(2) . . . . ?
N0AA C78 C79 C80 173.3(3) . . . . ?
N0AA C78 C84 C83 -174.6(3) . . . . ?
O5 C34 C35 C36 -178.8(3) . . . . ?
O6 C52 C54 C55 177.7(3) . . . . ?
N7 C58 C74 C42 -174.7(2) . . . . ?
N7 C59 C60 C61 -177.0(3) . . . . ?
N7 C59 C64 C63 177.4(3) . . . . ?
N7 C66 C67 C68 174.3(3) . . . . ?
N7 C66 C71 C70 -174.0(3) . . . . ?
O9 C81 C83 C84 175.8(3) . . . . ?
C1 O1 C2 C3 -0.9(5) . . . . ?
C1 O1 C2 C47 179.0(4) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C2 C47 C48 C5 0.4(5) . . . . ?
C3 C2 C47 C48 -0.9(5) . . . . ?
C3 C4 C5 N1 178.4(3) . . . . ?
C3 C4 C5 C48 -1.2(5) . . . . ?
C4 C5 C48 C47 0.6(5) . . . . ?
C5 N1 C6 C7 150.0(3) . . . . ?
C5 N1 C6 C46 -29.6(4) . . . . ?
C5 N1 C49 C50 -34.9(4) . . . . ?
C5 N1 C49 C55 143.5(3) . . . . ?
C6 N1 C5 C4 114.9(3) . . . . ?
C6 N1 C5 C48 -65.5(4) . . . . ?
C6 N1 C49 C50 158.4(3) . . . . ?
C6 N1 C49 C55 -23.2(5) . . . . ?
C6 C7 C8 C9 -177.6(2) . . . . ?
C6 C7 C8 C44 1.1(4) . . . . ?
C7 C6 C46 C45 0.5(5) . . . . ?
C7 C8 C9 C10 56.8(3) . . . . ?
C7 C8 C9 C40 -65.7(3) . . . . ?
C7 C8 C9 C42 176.8(3) . . . . ?
C7 C8 C44 C43 -177.8(2) . . . . ?
C7 C8 C44 C45 0.5(4) . . . . ?
C8 C9 C10 C11 -84.7(3) . . . . ?
C8 C9 C10 C75 91.4(3) . . . . ?
C8 C9 C40 C27 95.0(3) . . . . ?
C8 C9 C40 C41 -81.0(3) . . . . ?
C8 C9 C42 C43 2.3(3) . . . . ?
C8 C9 C42 C74 -177.6(3) . . . . ?
C8 C44 C45 C46 -1.7(5) . . . . ?
C9 C8 C44 C43 1.1(3) . . . . ?
C9 C8 C44 C45 179.4(3) . . . . ?
C9 C10 C11 C12 148.3(2) . . . . ?
C9 C10 C11 C28 -28.3(3) . . . . ?
C9 C10 C75 C76 -11.7(5) . . . . ?
C9 C10 C75 C77 168.3(3) . . . . ?
C9 C40 C41 C24 176.5(2) . . . . ?
C9 C42 C43 C44 -1.8(3) . . . . ?
C9 C42 C43 C56 -178.1(2) . . . . ?
C9 C42 C74 C58 175.5(2) . . . . ?
C10 C9 C40 C27 -24.8(3) . . . . ?
C10 C9 C40 C41 159.1(2) . . . . ?
C10 C9 C42 C43 117.5(2) . . . . ?
C10 C9 C42 C74 -62.4(3) . . . . ?
C10 C11 C12 C13 179.9(2) . . . . ?
C10 C11 C28 C27 3.3(4) . . . . ?
C10 C11 C28 C29 -177.4(2) . . . . ?
C11 C10 C75 C76 164.2(3) . . . . ?
C11 C10 C75 C77 -15.7(5) . . . . ?
C11 C12 C13 N2 177.5(3) . . . . ?
C11 C12 C13 C30 -1.8(4) . . . . ?
C11 C28 C29 C30 -3.2(4) . . . . ?
C12 C11 C28 C27 -173.3(2) . . . . ?
C12 C11 C28 C29 6.0(4) . . . . ?
C12 C13 C30 C29 4.7(4) . . . . ?
C13 N2 C14 C15 -128.9(3) . . . . ?
C13 N2 C14 C38 48.9(4) . . . . ?
C13 N2 C31 C32 42.4(4) . . . . ?
C13 N2 C31 C36 -138.5(3) . . . . ?
C14 N2 C13 C12 -154.8(3) . . . . ?
C14 N2 C13 C30 24.5(4) . . . . ?
C14 N2 C31 C32 -130.4(3) . . . . ?
C14 N2 C31 C36 48.6(4) . . . . ?
C14 C15 C16 C17 -1.9(5) . . . . ?
C14 C38 C39 C17 -1.8(5) . . . . ?
C15 C14 C38 C39 1.9(5) . . . . ?
C15 C16 C17 O3 -178.0(3) . . . . ?
C15 C16 C17 C39 2.0(5) . . . . ?
C16 C17 C39 C38 -0.2(5) . . . . ?
C18 O3 C17 C16 -9.0(5) . . . . ?
C18 O3 C17 C39 171.0(3) . . . . ?
C19 O2 C20 C21 173.9(3) . . . . ?
C19 O2 C20 C86 -5.3(4) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C21 C20 C86 C85 0.4(4) . . . . ?
C21 C22 C23 N0AA -179.9(3) . . . . ?
C21 C22 C23 C85 0.7(4) . . . . ?
C22 C23 C85 C86 -0.9(4) . . . . ?
C23 N0AA C24 C25 -27.4(4) . . . . ?
C23 N0AA C24 C41 152.7(3) . . . . ?
C23 N0AA C78 C79 -32.9(4) . . . . ?
C23 N0AA C78 C84 143.5(3) . . . . ?
C23 C85 C86 C20 0.3(5) . . . . ?
C24 N0AA C23 C22 -65.2(4) . . . . ?
C24 N0AA C23 C85 114.2(3) . . . . ?
C24 N0AA C78 C79 143.4(3) . . . . ?
C24 N0AA C78 C84 -40.2(4) . . . . ?
C24 C25 C26 C27 0.1(4) . . . . ?
C25 C24 C41 C40 -0.9(4) . . . . ?
C25 C26 C27 C28 -177.7(2) . . . . ?
C25 C26 C27 C40 -0.5(4) . . . . ?
C26 C27 C28 C11 -172.3(2) . . . . ?
C26 C27 C28 C29 8.5(4) . . . . ?
C26 C27 C40 C9 -175.7(2) . . . . ?
C26 C27 C40 C41 0.3(4) . . . . ?
C27 C28 C29 C30 176.1(3) . . . . ?
C27 C40 C41 C24 0.4(4) . . . . ?
C28 C11 C12 C13 -3.6(4) . . . . ?
C28 C27 C40 C9 1.6(4) . . . . ?
C28 C27 C40 C41 177.5(2) . . . . ?
C28 C29 C30 C13 -2.2(4) . . . . ?
C31 N2 C13 C12 32.3(4) . . . . ?
C31 N2 C13 C30 -148.4(3) . . . . ?
C31 N2 C14 C15 44.2(4) . . . . ?
C31 N2 C14 C38 -138.1(3) . . . . ?
C31 C32 C33 C34 -0.3(5) . . . . ?
C32 C31 C36 C35 0.0(5) . . . . ?
C32 C33 C34 O5 179.6(3) . . . . ?
C32 C33 C34 C35 -1.1(5) . . . . ?
C33 C34 C35 C36 2.0(5) . . . . ?
C34 C35 C36 C31 -1.4(5) . . . . ?
C36 C31 C32 C33 0.9(5) . . . . ?
C37 O5 C34 C33 -165.1(4) . . . . ?
C37 O5 C34 C35 15.6(5) . . . . ?
C38 C14 C15 C16 0.0(5) . . . . ?
C40 C9 C10 C11 37.5(3) . . . . ?
C40 C9 C10 C75 -146.4(3) . . . . ?
C40 C9 C42 C43 -116.0(2) . . . . ?
C40 C9 C42 C74 64.1(3) . . . . ?
C40 C27 C28 C11 10.6(4) . . . . ?
C40 C27 C28 C29 -168.7(2) . . . . ?
C41 C24 C25 C26 0.6(4) . . . . ?
C42 C9 C10 C11 163.3(2) . . . . ?
C42 C9 C10 C75 -20.6(4) . . . . ?
C42 C9 C40 C27 -152.6(2) . . . . ?
C42 C9 C40 C41 31.4(3) . . . . ?
C42 C43 C44 C8 0.4(3) . . . . ?
C42 C43 C44 C45 -177.7(3) . . . . ?
C42 C43 C56 C57 0.5(4) . . . . ?
C43 C42 C74 C58 -4.4(4) . . . . ?
C43 C44 C45 C46 176.3(3) . . . . ?
C43 C56 C57 C58 -0.1(4) . . . . ?
C44 C8 C9 C10 -122.0(2) . . . . ?
C44 C8 C9 C40 115.5(2) . . . . ?
C44 C8 C9 C42 -2.0(3) . . . . ?
C44 C43 C56 C57 -174.8(3) . . . . ?
C44 C45 C46 C6 1.1(5) . . . . ?
C46 C6 C7 C8 -1.6(4) . . . . ?
C47 C2 C3 C4 0.3(5) . . . . ?
C49 N1 C5 C4 -52.3(4) . . . . ?
C49 N1 C5 C48 127.3(3) . . . . ?
C49 N1 C6 C7 -43.3(4) . . . . ?
C49 N1 C6 C46 137.1(3) . . . . ?
C49 C50 C51 C52 1.5(6) . . . . ?
C50 C49 C55 C54 0.6(5) . . . . ?
C50 C51 C52 O6 -178.9(3) . . . . ?
C50 C51 C52 C54 0.2(6) . . . . ?
C51 C52 C54 C55 -1.4(6) . . . . ?
C52 C54 C55 C49 1.0(5) . . . . ?
C53 O6 C52 C51 7.0(6) . . . . ?
C53 O6 C52 C54 -172.1(4) . . . . ?
C55 C49 C50 C51 -1.9(5) . . . . ?
C56 C43 C44 C8 176.0(3) . . . . ?
C56 C43 C44 C45 -2.1(6) . . . . ?
C56 C57 C58 N7 176.8(3) . . . . ?
C56 C57 C58 C74 -2.5(4) . . . . ?
C57 C58 C74 C42 4.6(4) . . . . ?
C58 N7 C59 C60 54.4(4) . . . . ?
C58 N7 C59 C64 -125.5(3) . . . . ?
C58 N7 C66 C67 -117.7(3) . . . . ?
C58 N7 C66 C71 58.5(3) . . . . ?
C59 N7 C58 C57 6.8(4) . . . . ?
C59 N7 C58 C74 -173.9(2) . . . . ?
C59 N7 C66 C67 89.9(3) . . . . ?
C59 N7 C66 C71 -93.8(3) . . . . ?
C59 C60 C61 C62 -1.1(5) . . . . ?
C60 C59 C64 C63 -2.5(4) . . . . ?
C60 C61 C62 O0AA 178.9(3) . . . . ?
C60 C61 C62 C63 -1.2(4) . . . . ?
C61 C62 C63 C64 1.6(4) . . . . ?
C62 C63 C64 C59 0.3(4) . . . . ?
C64 C59 C60 C61 3.0(4) . . . . ?
C65 O0AA C62 C61 -174.8(3) . . . . ?
C65 O0AA C62 C63 5.4(5) . . . . ?
C66 N7 C58 C57 -144.9(3) . . . . ?
C66 N7 C58 C74 34.3(3) . . . . ?
C66 N7 C59 C60 -154.7(3) . . . . ?
C66 N7 C59 C64 25.3(4) . . . . ?
C66 C67 C68 C69 0.7(5) . . . . ?
C67 C66 C71 C70 2.3(4) . . . . ?
C67 C68 C69 C70 0.2(5) . . . . ?
C67 C68 C69 O72 -177.0(3) . . . . ?
C68 C69 C70 C71 0.2(5) . . . . ?
C68 C69 O72 C73 -6.0(5) . . . . ?
C69 C70 C71 C66 -1.4(5) . . . . ?
C70 C69 O72 C73 176.6(3) . . . . ?
C71 C66 C67 C68 -1.9(4) . . . . ?
O72 C69 C70 C71 177.6(3) . . . . ?
C74 C42 C43 C44 178.1(2) . . . . ?
C74 C42 C43 C56 1.8(4) . . . . ?
C75 C10 C11 C12 -27.8(4) . . . . ?
C75 C10 C11 C28 155.6(3) . . . . ?
C78 N0AA C23 C22 111.3(3) . . . . ?
C78 N0AA C23 C85 -69.3(3) . . . . ?
C78 N0AA C24 C25 156.4(3) . . . . ?
C78 N0AA C24 C41 -23.5(4) . . . . ?
C78 C79 C80 C81 1.1(5) . . . . ?
C79 C78 C84 C83 1.9(4) . . . . ?
C79 C80 C81 O9 -177.1(3) . . . . ?
C79 C80 C81 C83 2.6(5) . . . . ?
C80 C81 C83 C84 -3.9(5) . . . . ?
C81 C83 C84 C78 1.6(5) . . . . ?
C82 O9 C81 C80 170.9(3) . . . . ?
C82 O9 C81 C83 -8.8(5) . . . . ?
C84 C78 C79 C80 -3.3(5) . . . . ?
C86 C20 C21 C22 -0.6(4) . . . . ?
C0AA C5AA C4AA C3AA -3.8(19) . . . . ?
C5AA C0AA C1AA C2AA 20.2(18) . . . . ?
C5AA C4AA C3AA C2AA 8.9(18) . . . . ?
C5AA C4AA C3AA C6AA 174.2(11) . . . . ?
C1AA C2AA C3AA C4AA 0.2(18) . . . . ?
C1AA C2AA C3AA C6AA -161.4(14) . . . . ?
C1AA C0AA C5AA C4AA -11.2(18) . . . . ?
C3AA C2AA C1AA C0AA -15.7(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
####################################################################### 
# 
# 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_mo_1_2_0m-xt-solution
_database_code_depnum_ccdc_archive 'CCDC 1991994'
loop_
_audit_author_name
_audit_author_address
'Peng Gao'
;Fujian Institute of Research on the Structure of Matter
China
;
_audit_update_record             
;
2020-03-22 deposited with the CCDC.	2020-06-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Spiro-S-OMeTAD
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C83 H69 Cl3 N4 O8 S'
_chemical_formula_weight         1388.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8986(5)
_cell_length_b                   17.3609(8)
_cell_length_c                   19.6353(9)
_cell_angle_alpha                83.290(2)
_cell_angle_beta                 83.085(2)
_cell_angle_gamma                83.055(2)
_cell_volume                     3641.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       cubic
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             1452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.214
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            80068
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.124
_diffrn_reflns_theta_max         19.999
_diffrn_reflns_theta_full        19.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6767
_reflns_number_gt                5675
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0533P)²+10.7651P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6767
_refine_ls_number_parameters     904
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.1641
_refine_ls_wR_factor_gt          0.1511
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.9889(5) 0.3057(3) -0.1332(3) 0.259(3) Uani 1 1 d . . . . .
C02Q C 1.0013(8) 0.3529(6) -0.2195(5) 0.123(3) Uani 1 1 d . . . . .
S001 S 0.39185(14) 0.65493(8) 0.33653(7) 0.0504(4) Uani 1 1 d . . . . .
O00E O 1.1075(4) 1.1847(2) 0.2271(2) 0.0761(13) Uani 1 1 d . . . . .
O01O O 0.8075(4) 0.5122(3) 0.7995(2) 0.0984(17) Uani 1 1 d . . . . .
O004 O 0.6362(4) 0.9348(2) -0.06693(18) 0.0535(10) Uani 1 1 d . . . . .
O006 O 0.4831(4) 0.8659(2) 0.69043(18) 0.0517(10) Uani 1 1 d . . . . .
O007 O 0.3193(4) 0.6812(2) -0.16746(19) 0.0610(11) Uani 1 1 d . . . . .
O008 O -0.0665(4) 1.2630(2) 0.4813(2) 0.0621(11) Uani 1 1 d . . . . .
O011 O 0.0582(4) 0.4833(3) 0.5914(3) 0.0861(15) Uani 1 1 d . . . . .
O025 O 0.9225(5) 0.4570(4) 0.1434(3) 0.115(2) Uani 1 1 d . . . . .
N00A N 0.4935(4) 0.6210(2) 0.5958(2) 0.0401(11) Uani 1 1 d . . . . .
N00F N 0.5361(4) 0.6843(3) 0.0744(2) 0.0477(12) Uani 1 1 d . . . . .
N005 N 0.2495(3) 0.9882(2) 0.45724(19) 0.0295(10) Uani 1 1 d . . . . .
N009 N 0.8133(4) 0.9569(2) 0.1844(2) 0.0405(11) Uani 1 1 d . . . . .
C00B C 0.3676(4) 0.8941(2) 0.3853(2) 0.0249(11) Uani 1 1 d . . . . .
H00B H 0.426999 0.882016 0.417661 0.030 Uiso 1 1 calc R U . . .
C00C C 0.2657(4) 0.9497(3) 0.3972(2) 0.0258(12) Uani 1 1 d . . . . .
C00D C 0.5286(4) 0.7195(3) 0.4174(2) 0.0279(12) Uani 1 1 d . . . . .
C00G C 0.3810(4) 0.8569(2) 0.3259(2) 0.0241(11) Uani 1 1 d . . . . .
C00H C 0.2950(4) 0.8728(3) 0.2775(2) 0.0256(11) Uani 1 1 d . . . . .
C00J C 0.6306(4) 0.7609(3) 0.4189(2) 0.0279(12) Uani 1 1 d . . . . .
C00K C 0.3096(4) 0.9570(3) 0.5169(2) 0.0278(12) Uani 1 1 d . . . . .
C00L C 0.4874(4) 0.7960(3) 0.3020(2) 0.0270(12) Uani 1 1 d . . . . .
C00M C 0.6134(4) 0.8263(3) 0.3014(2) 0.0260(12) Uani 1 1 d . . . . .
C00N C 0.4847(4) 0.6732(3) 0.4760(2) 0.0291(12) Uani 1 1 d . . . . .
H00N H 0.416128 0.644888 0.473937 0.035 Uiso 1 1 calc R U . . .
C00O C 0.4531(4) 0.7854(3) 0.2312(2) 0.0292(12) Uani 1 1 d . . . . .
C00P C 0.6565(4) 0.8765(3) 0.2456(2) 0.0295(12) Uani 1 1 d . . . . .
H00P H 0.606114 0.891513 0.208967 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.1806(4) 0.9661(3) 0.3477(2) 0.0308(12) Uani 1 1 d . . . . .
H00Q H 0.111234 1.004103 0.354998 0.037 Uiso 1 1 calc R U . . .
C00R C 0.3376(4) 0.8263(3) 0.2196(2) 0.0301(12) Uani 1 1 d . . . . .
C00S C 0.1953(4) 0.9284(3) 0.2887(2) 0.0322(12) Uani 1 1 d . . . . .
H00S H 0.136803 0.940668 0.255795 0.039 Uiso 1 1 calc R U . . .
C00T C 0.6818(4) 0.8076(3) 0.3568(2) 0.0277(12) Uani 1 1 d . . . . .
C00U C 0.5382(4) 0.6673(3) 0.5369(2) 0.0296(12) Uani 1 1 d . . . . .
C00V C 0.1679(4) 1.0582(3) 0.4628(2) 0.0295(12) Uani 1 1 d . . . . .
C00W C 0.4182(4) 0.9782(3) 0.6112(2) 0.0316(12) Uani 1 1 d . . . . .
H00W H 0.451560 1.013137 0.635944 0.038 Uiso 1 1 calc R U . . .
C00X C 0.7709(4) 0.9053(3) 0.2416(2) 0.0314(12) Uani 1 1 d . . . . .
C00Y C 0.0035(4) 1.1324(3) 0.5286(3) 0.0338(13) Uani 1 1 d . . . . .
H00Y H -0.053435 1.136430 0.568947 0.041 Uiso 1 1 calc R U . . .
C00Z C 0.3628(4) 1.0059(3) 0.5526(2) 0.0282(12) Uani 1 1 d . . . . .
H00Z H 0.361122 1.059683 0.536289 0.034 Uiso 1 1 calc R U . . .
C01A C 0.7715(4) 0.9537(3) 0.1189(2) 0.0354(13) Uani 1 1 d . . . . .
C01B C 0.6353(5) 0.7113(3) 0.5392(3) 0.0386(13) Uani 1 1 d . . . . .
H01B H 0.670842 0.710363 0.581227 0.046 Uiso 1 1 calc R U . . .
C01C C 0.3826(5) 0.5835(3) 0.5961(2) 0.0361(13) Uani 1 1 d . . . . .
C01D C 0.5214(5) 0.7405(3) 0.1835(2) 0.0352(13) Uani 1 1 d . . . . .
H01D H 0.602168 0.716328 0.191199 0.042 Uiso 1 1 calc R U . . .
C01E C 0.4698(5) 0.7313(3) 0.1235(2) 0.0366(13) Uani 1 1 d . . . . .
C01F C 0.8437(4) 0.8809(3) 0.2951(3) 0.0359(13) Uani 1 1 d . . . . .
H01F H 0.924706 0.896663 0.292747 0.043 Uiso 1 1 calc R U . . .
C01G C 0.4889(5) 0.6847(3) 0.0092(3) 0.0394(14) Uani 1 1 d . . . . .
C01H C 0.0906(5) 1.1878(3) 0.4183(3) 0.0425(14) Uani 1 1 d . . . . .
H01H H 0.091636 1.229724 0.382516 0.051 Uiso 1 1 calc R U . . .
C01I C 0.3726(5) 0.8503(3) 0.5993(3) 0.0397(13) Uani 1 1 d . . . . .
H01I H 0.377455 0.796176 0.614744 0.048 Uiso 1 1 calc R U . . .
C01J C 0.3509(5) 0.7685(3) 0.1145(3) 0.0398(13) Uani 1 1 d . . . . .
H01J H 0.313329 0.760743 0.074975 0.048 Uiso 1 1 calc R U . . .
C01K C 0.2862(5) 0.8164(3) 0.1614(3) 0.0376(13) Uani 1 1 d . . . . .
H01K H 0.206565 0.842284 0.153190 0.045 Uiso 1 1 calc R U . . .
C01L C 0.7341(4) 1.0206(3) 0.0782(3) 0.0387(13) Uani 1 1 d . . . . .
H01L H 0.737594 1.069996 0.093716 0.046 Uiso 1 1 calc R U . . .
C01M C 0.3798(5) 0.6856(3) -0.1114(3) 0.0421(14) Uani 1 1 d . . . . .
C01N C 0.8699(5) 1.0528(3) 0.2527(3) 0.0405(14) Uani 1 1 d . . . . .
H01N H 0.803513 1.040803 0.286787 0.049 Uiso 1 1 calc R U . . .
C01P C 0.5723(5) 0.5932(3) 0.6490(3) 0.0413(14) Uani 1 1 d . . . . .
C01Q C 0.6828(5) 0.9457(3) -0.0072(3) 0.0401(14) Uani 1 1 d . . . . .
C01R C 0.6912(5) 1.0170(3) 0.0147(3) 0.0430(14) Uani 1 1 d . . . . .
H01R H 0.667832 1.063688 -0.013324 0.052 Uiso 1 1 calc R U . . .
C01S C 0.9448(5) 1.1085(3) 0.2626(3) 0.0465(15) Uani 1 1 d . . . . .
H01S H 0.931026 1.133542 0.303722 0.056 Uiso 1 1 calc R U . . .
C01T C 0.4482(5) 0.6172(3) -0.0074(3) 0.0433(14) Uani 1 1 d . . . . .
H01T H 0.457289 0.570532 0.022833 0.052 Uiso 1 1 calc R U . . .
C01U C 0.7661(5) 0.8822(3) 0.0947(3) 0.0450(14) Uani 1 1 d . . . . .
H01U H 0.794163 0.835437 0.121224 0.054 Uiso 1 1 calc R U . . .
C01V C 0.6304(5) 0.6240(3) 0.0932(3) 0.0445(14) Uani 1 1 d . . . . .
C01W C 0.9853(5) 1.0342(3) 0.1445(3) 0.0450(14) Uani 1 1 d . . . . .
H01W H 1.000630 1.008562 0.103706 0.054 Uiso 1 1 calc R U . . .
C01X C 1.0398(5) 1.1276(3) 0.2125(3) 0.0495(15) Uani 1 1 d . . . . .
C01Y C 0.3946(5) 0.6175(3) -0.0676(3) 0.0468(15) Uani 1 1 d . . . . .
H01Y H 0.367784 0.570951 -0.078939 0.056 Uiso 1 1 calc R U . . .
C01Z C 0.7210(5) 0.8783(3) 0.0334(3) 0.0475(15) Uani 1 1 d . . . . .
H01Z H 0.715851 0.828829 0.018362 0.057 Uiso 1 1 calc R U . . .
C02A C 0.1616(6) 0.5888(3) 0.6055(3) 0.0637(18) Uani 1 1 d . . . . .
H02A H 0.082447 0.617840 0.613368 0.076 Uiso 1 1 calc R U . . .
C02B C 0.3891(5) 0.5065(3) 0.5854(3) 0.0615(18) Uani 1 1 d . . . . .
H02B H 0.468112 0.476967 0.579416 0.074 Uiso 1 1 calc R U . . .
C02C C 0.6931(6) 0.5576(3) 0.6327(3) 0.0561(16) Uani 1 1 d . . . . .
H02C H 0.722814 0.551194 0.585943 0.067 Uiso 1 1 calc R U . . .
C02D C 0.7365(6) 0.6128(4) 0.0484(3) 0.0640(18) Uani 1 1 d . . . . .
H02D H 0.745913 0.644009 0.005444 0.077 Uiso 1 1 calc R U . . .
C02E C 0.7225(7) 0.5390(4) 0.7518(3) 0.071(2) Uani 1 1 d . . . . .
C02F C 0.7132(7) 0.5205(3) 0.1732(4) 0.0637(18) Uani 1 1 d . . . . .
H02F H 0.704295 0.489369 0.216242 0.076 Uiso 1 1 calc R U . . .
C02G C 0.8187(7) 0.5103(4) 0.1301(5) 0.071(2) Uani 1 1 d . . . . .
C02H C 0.7688(6) 0.5320(4) 0.6837(3) 0.0674(18) Uani 1 1 d . . . . .
H02H H 0.851727 0.509776 0.672463 0.081 Uiso 1 1 calc R U . . .
C02I C 0.2834(6) 0.4710(3) 0.5832(4) 0.074(2) Uani 1 1 d . . . . .
H02I H 0.289999 0.417790 0.574860 0.089 Uiso 1 1 calc R U . . .
C02J C 0.8325(6) 0.5535(5) 0.0676(4) 0.077(2) Uani 1 1 d . . . . .
H02J H 0.905674 0.544157 0.036928 0.092 Uiso 1 1 calc R U . . .
C02K C 0.6064(6) 0.5709(5) 0.7681(3) 0.084(2) Uani 1 1 d . . . . .
H02K H 0.575249 0.575379 0.814917 0.100 Uiso 1 1 calc R U . . .
C02L C 0.5312(6) 0.5975(4) 0.7156(3) 0.073(2) Uani 1 1 d . . . . .
H02L H 0.448198 0.619271 0.727464 0.088 Uiso 1 1 calc R U . . .
C02M C 0.2863(8) 0.7524(4) -0.2083(4) 0.099(3) Uani 1 1 d . . . . .
H02E H 0.237178 0.742245 -0.244305 0.149 Uiso 1 1 calc R U . . .
H02G H 0.361977 0.774560 -0.229797 0.149 Uiso 1 1 calc R U . . .
H02M H 0.237163 0.789402 -0.178976 0.149 Uiso 1 1 calc R U . . .
C02N C 1.2020(7) 1.2103(5) 0.1754(5) 0.102(3) Uani 1 1 d . . . . .
H02N H 1.163805 1.234644 0.134325 0.152 Uiso 1 1 calc R U . . .
H02O H 1.260824 1.165433 0.163196 0.152 Uiso 1 1 calc R U . . .
H02P H 1.246193 1.248318 0.193130 0.152 Uiso 1 1 calc R U . . .
C02O C 0.0612(7) 0.4107(5) 0.5628(6) 0.125(4) Uani 1 1 d . . . . .
H02Q H 0.113056 0.412461 0.518358 0.188 Uiso 1 1 calc R U . . .
H02R H -0.023398 0.401876 0.555986 0.188 Uiso 1 1 calc R U . . .
H02S H 0.096118 0.368061 0.594481 0.188 Uiso 1 1 calc R U . . .
C02P C 0.9205(9) 0.4164(5) 0.2108(6) 0.138(4) Uani 1 1 d . . . . .
H02T H 0.997847 0.381654 0.214397 0.207 Uiso 1 1 calc R U . . .
H02U H 0.849617 0.385514 0.219421 0.207 Uiso 1 1 calc R U . . .
H02V H 0.912725 0.454036 0.244998 0.207 Uiso 1 1 calc R U . . .
C02R C 0.7610(8) 0.5176(8) 0.8703(4) 0.156(5) Uani 1 1 d . . . . .
H02W H 0.724503 0.571089 0.876299 0.235 Uiso 1 1 calc R U . . .
H02X H 0.829418 0.503530 0.899172 0.235 Uiso 1 1 calc R U . . .
H02Y H 0.697424 0.481741 0.884065 0.235 Uiso 1 1 calc R U . . .
C010 C 0.4254(4) 0.9000(3) 0.6340(2) 0.0337(13) Uani 1 1 d . . . . .
C012 C 0.3127(5) 0.8788(3) 0.5421(3) 0.0360(13) Uani 1 1 d . . . . .
H012 H 0.273183 0.844530 0.519636 0.043 Uiso 1 1 calc R U . . .
C013 C 0.0826(4) 1.0649(3) 0.5205(3) 0.0326(12) Uani 1 1 d . . . . .
H013 H 0.078312 1.022123 0.555287 0.039 Uiso 1 1 calc R U . . .
C014 C 0.4719(4) 0.7222(3) 0.3527(2) 0.0293(12) Uani 1 1 d . . . . .
C015 C 0.7982(5) 0.8336(3) 0.3516(2) 0.0338(13) Uani 1 1 d . . . . .
H015 H 0.848376 0.818320 0.388289 0.041 Uiso 1 1 calc R U . . .
C016 C 0.8902(4) 1.0144(3) 0.1936(3) 0.0353(13) Uani 1 1 d . . . . .
C017 C 0.1713(5) 1.1205(3) 0.4118(3) 0.0367(13) Uani 1 1 d . . . . .
H017 H 0.229706 1.117030 0.371984 0.044 Uiso 1 1 calc R U . . .
C018 C 0.0080(4) 1.1935(3) 0.4775(3) 0.0387(14) Uani 1 1 d . . . . .
C019 C 0.6811(5) 0.7563(3) 0.4814(3) 0.0379(13) Uani 1 1 d . . . . .
H019 H 0.748874 0.785010 0.484227 0.045 Uiso 1 1 calc R U . . .
C020 C 1.0593(5) 1.0910(3) 0.1536(3) 0.0519(16) Uani 1 1 d . . . . .
H020 H 1.123737 1.104481 0.118771 0.062 Uiso 1 1 calc R U . . .
C021 C 0.4797(5) 0.7505(3) -0.0365(3) 0.0479(15) Uani 1 1 d . . . . .
H021 H 0.511798 0.796040 -0.026795 0.057 Uiso 1 1 calc R U . . .
C022 C 0.4246(5) 0.7518(3) -0.0967(3) 0.0485(15) Uani 1 1 d . . . . .
H022 H 0.417710 0.798157 -0.127583 0.058 Uiso 1 1 calc R U . . .
C023 C 0.5194(6) 0.9169(3) 0.7340(3) 0.0544(16) Uani 1 1 d . . . . .
H02Z H 0.552750 0.886278 0.774184 0.082 Uiso 1 1 calc R U . . .
H H 0.447139 0.952374 0.749518 0.082 Uiso 1 1 calc R U . . .
HA H 0.583491 0.947343 0.708518 0.082 Uiso 1 1 calc R U . . .
C024 C 0.2676(5) 0.6242(3) 0.6069(3) 0.0529(16) Uani 1 1 d . . . . .
H024 H 0.260849 0.677349 0.615516 0.063 Uiso 1 1 calc R U . . .
C026 C 0.6103(6) 1.0027(4) -0.1131(3) 0.0596(17) Uani 1 1 d . . . . .
H02 H 0.584361 0.987571 -0.155346 0.089 Uiso 1 1 calc R U . . .
HB H 0.685284 1.029602 -0.124680 0.089 Uiso 1 1 calc R U . . .
HC H 0.543550 1.037565 -0.091272 0.089 Uiso 1 1 calc R U . . .
C027 C 0.6189(6) 0.5760(3) 0.1548(3) 0.0531(16) Uani 1 1 d . . . . .
H027 H 0.544009 0.581610 0.184903 0.064 Uiso 1 1 calc R U . . .
C028 C 0.1687(5) 0.5126(3) 0.5930(3) 0.0561(16) Uani 1 1 d . . . . .
C029 C -0.1436(5) 1.2741(3) 0.5444(3) 0.0604(17) Uani 1 1 d . . . . .
H1 H -0.186493 1.327147 0.541735 0.091 Uiso 1 1 calc R U . . .
HD H -0.092029 1.266375 0.582781 0.091 Uiso 1 1 calc R U . . .
HE H -0.205082 1.236323 0.552094 0.091 Uiso 1 1 calc R U . . .
Cl1 Cl 0.8980(2) 0.31911(18) -0.26552(14) 0.1464(11) Uani 1 1 d . . . . .
Cl2 Cl 1.1504(3) 0.3378(2) -0.2551(2) 0.206(2) Uani 1 1 d . . . . .
H2 H 0.976(5) 0.432(4) -0.232(3) 0.079(18) Uiso 1 1 d . . . . .


_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 C02Q 1.792(10) . ?
C02Q Cl2 1.693(10) . ?
C02Q Cl1 1.719(9) . ?
C02Q H2 1.36(6) . ?
S001 C014 1.620(5) . ?
O00E C01X 1.381(7) . ?
O00E C02N 1.429(8) . ?
O01O C02E 1.398(7) . ?
O01O C02R 1.432(9) . ?
O004 C01Q 1.374(6) . ?
O004 C026 1.422(6) . ?
O006 C010 1.377(6) . ?
O006 C023 1.421(6) . ?
O007 C01M 1.363(6) . ?
O007 C02M 1.425(7) . ?
O008 C018 1.375(6) . ?
O008 C029 1.431(7) . ?
O011 C028 1.368(7) . ?
O011 C02O 1.435(8) . ?
O025 C02G 1.402(8) . ?
O025 C02P 1.424(10) . ?
N00A C00U 1.401(6) . ?
N00A C01P 1.436(6) . ?
N00A C01C 1.439(6) . ?
N00F C01E 1.412(6) . ?
N00F C01V 1.423(7) . ?
N00F C01G 1.435(6) . ?
N005 C00C 1.404(6) . ?
N005 C00V 1.424(6) . ?
N005 C00K 1.430(6) . ?
N009 C016 1.418(6) . ?
N009 C00X 1.421(6) . ?
N009 C01A 1.424(6) . ?
C00B C00G 1.383(6) . ?
C00B C00C 1.396(6) . ?
C00B H00B 0.9500 . ?
C00C C00Q 1.406(6) . ?
C00D C00N 1.394(6) . ?
C00D C00J 1.400(6) . ?
C00D C014 1.472(6) . ?
C00G C00H 1.395(6) . ?
C00G C00L 1.539(6) . ?
C00H C00S 1.378(6) . ?
C00H C00R 1.468(7) . ?
C00J C019 1.394(7) . ?
C00J C00T 1.475(7) . ?
C00K C00Z 1.379(6) . ?
C00K C012 1.387(7) . ?
C00L C00O 1.521(6) . ?
C00L C00M 1.528(6) . ?
C00L C014 1.541(6) . ?
C00M C00T 1.377(6) . ?
C00M C00P 1.390(6) . ?
C00N C00U 1.380(6) . ?
C00N H00N 0.9500 . ?
C00O C01D 1.378(7) . ?
C00O C00R 1.399(6) . ?
C00P C00X 1.390(6) . ?
C00P H00P 0.9500 . ?
C00Q C00S 1.380(6) . ?
C00Q H00Q 0.9500 . ?
C00R C01K 1.370(6) . ?
C00S H00S 0.9500 . ?
C00T C015 1.384(7) . ?
C00U C01B 1.387(7) . ?
C00V C013 1.383(7) . ?
C00V C017 1.386(7) . ?
C00W C00Z 1.374(6) . ?
C00W C010 1.376(7) . ?
C00W H00W 0.9500 . ?
C00X C01F 1.387(7) . ?
C00Y C018 1.373(7) . ?
C00Y C013 1.381(7) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C01A C01L 1.379(7) . ?
C01A C01U 1.389(7) . ?
C01B C019 1.377(7) . ?
C01B H01B 0.9500 . ?
C01C C02B 1.368(7) . ?
C01C C024 1.369(7) . ?
C01D C01E 1.398(7) . ?
C01D H01D 0.9500 . ?
C01E C01J 1.398(7) . ?
C01F C015 1.381(7) . ?
C01F H01F 0.9500 . ?
C01G C021 1.368(7) . ?
C01G C01T 1.389(7) . ?
C01H C017 1.383(7) . ?
C01H C018 1.388(7) . ?
C01H H01H 0.9500 . ?
C01I C010 1.375(7) . ?
C01I C012 1.379(7) . ?
C01I H01I 0.9500 . ?
C01J C01K 1.385(7) . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01L C01R 1.394(7) . ?
C01L H01L 0.9500 . ?
C01M C022 1.375(7) . ?
C01M C01Y 1.384(7) . ?
C01N C01S 1.382(7) . ?
C01N C016 1.386(7) . ?
C01N H01N 0.9500 . ?
C01P C02L 1.337(8) . ?
C01P C02C 1.401(8) . ?
C01Q C01R 1.375(7) . ?
C01Q C01Z 1.386(7) . ?
C01R H01R 0.9500 . ?
C01S C01X 1.381(8) . ?
C01S H01S 0.9500 . ?
C01T C01Y 1.379(7) . ?
C01T H01T 0.9500 . ?
C01U C01Z 1.367(7) . ?
C01U H01U 0.9500 . ?
C01V C02D 1.375(8) . ?
C01V C027 1.388(8) . ?
C01W C016 1.375(7) . ?
C01W C020 1.386(7) . ?
C01W H01W 0.9500 . ?
C01X C020 1.367(8) . ?
C01Y H01Y 0.9500 . ?
C01Z H01Z 0.9500 . ?
C02A C028 1.364(8) . ?
C02A C024 1.377(8) . ?
C02A H02A 0.9500 . ?
C02B C02I 1.378(8) . ?
C02B H02B 0.9500 . ?
C02C C02H 1.375(8) . ?
C02C H02C 0.9500 . ?
C02D C02J 1.428(9) . ?
C02D H02D 0.9500 . ?
C02E C02K 1.336(9) . ?
C02E C02H 1.384(9) . ?
C02F C02G 1.350(9) . ?
C02F C027 1.372(8) . ?
C02F H02F 0.9500 . ?
C02G C02J 1.362(10) . ?
C02H H02H 0.9500 . ?
C02I C028 1.370(8) . ?
C02I H02I 0.9500 . ?
C02J H02J 0.9500 . ?
C02K C02L 1.396(9) . ?
C02K H02K 0.9500 . ?
C02L H02L 0.9500 . ?
C02M H02E 0.9800 . ?
C02M H02G 0.9800 . ?
C02M H02M 0.9800 . ?
C02N H02N 0.9800 . ?
C02N H02O 0.9800 . ?
C02N H02P 0.9800 . ?
C02O H02Q 0.9800 . ?
C02O H02R 0.9800 . ?
C02O H02S 0.9800 . ?
C02P H02T 0.9800 . ?
C02P H02U 0.9800 . ?
C02P H02V 0.9800 . ?
C02R H02W 0.9800 . ?
C02R H02X 0.9800 . ?
C02R H02Y 0.9800 . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C015 H015 0.9500 . ?
C017 H017 0.9500 . ?
C019 H019 0.9500 . ?
C020 H020 0.9500 . ?
C021 C022 1.386(7) . ?
C021 H021 0.9500 . ?
C022 H022 0.9500 . ?
C023 H02Z 0.9800 . ?
C023 H 0.9800 . ?
C023 HA 0.9800 . ?
C024 H024 0.9500 . ?
C026 H02 0.9800 . ?
C026 HB 0.9800 . ?
C026 HC 0.9800 . ?
C027 H027 0.9500 . ?
C029 H1 0.9800 . ?
C029 HD 0.9800 . ?
C029 HE 0.9800 . ?

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
Cl2 C02Q Cl1 112.8(6) . . ?
Cl2 C02Q Cl3 109.0(5) . . ?
Cl1 C02Q Cl3 109.4(5) . . ?
Cl2 C02Q H2 102(2) . . ?
Cl1 C02Q H2 103(2) . . ?
Cl3 C02Q H2 121(3) . . ?
C01X O00E C02N 117.7(5) . . ?
C02E O01O C02R 115.5(6) . . ?
C01Q O004 C026 116.6(4) . . ?
C010 O006 C023 116.9(4) . . ?
C01M O007 C02M 117.3(5) . . ?
C018 O008 C029 117.6(5) . . ?
C028 O011 C02O 118.0(5) . . ?
C02G O025 C02P 116.7(7) . . ?
C00U N00A C01P 120.4(4) . . ?
C00U N00A C01C 120.3(4) . . ?
C01P N00A C01C 117.3(4) . . ?
C01E N00F C01V 121.3(4) . . ?
C01E N00F C01G 118.8(4) . . ?
C01V N00F C01G 118.3(4) . . ?
C00C N005 C00V 121.5(4) . . ?
C00C N005 C00K 121.6(4) . . ?
C00V N005 C00K 116.7(4) . . ?
C016 N009 C00X 120.0(4) . . ?
C016 N009 C01A 120.4(4) . . ?
C00X N009 C01A 119.5(4) . . ?
C00G C00B C00C 119.3(4) . . ?
C00G C00B H00B 120.3 . . ?
C00C C00B H00B 120.3 . . ?
C00B C00C N005 120.5(4) . . ?
C00B C00C C00Q 118.3(4) . . ?
N005 C00C C00Q 121.2(4) . . ?
C00N C00D C00J 120.0(4) . . ?
C00N C00D C014 120.3(4) . . ?
C00J C00D C014 119.6(4) . . ?
C00B C00G C00H 121.9(4) . . ?
C00B C00G C00L 127.6(4) . . ?
C00H C00G C00L 110.5(4) . . ?
C00S C00H C00G 119.0(4) . . ?
C00S C00H C00R 132.2(4) . . ?
C00G C00H C00R 108.7(4) . . ?
C019 C00J C00D 117.4(4) . . ?
C019 C00J C00T 121.6(4) . . ?
C00D C00J C00T 121.0(4) . . ?
C00Z C00K C012 118.2(4) . . ?
C00Z C00K N005 119.7(4) . . ?
C012 C00K N005 122.1(4) . . ?
C00O C00L C00M 114.5(4) . . ?
C00O C00L C00G 100.9(4) . . ?
C00M C00L C00G 110.8(3) . . ?
C00O C00L C014 111.3(4) . . ?
C00M C00L C014 112.8(4) . . ?
C00G C00L C014 105.4(4) . . ?
C00T C00M C00P 119.7(4) . . ?
C00T C00M C00L 120.9(4) . . ?
C00P C00M C00L 119.3(4) . . ?
C00U C00N C00D 121.8(4) . . ?
C00U C00N H00N 119.1 . . ?
C00D C00N H00N 119.1 . . ?
C01D C00O C00R 122.4(4) . . ?
C01D C00O C00L 126.7(4) . . ?
C00R C00O C00L 110.9(4) . . ?
C00X C00P C00M 122.0(4) . . ?
C00X C00P H00P 119.0 . . ?
C00M C00P H00P 119.0 . . ?
C00S C00Q C00C 121.6(4) . . ?
C00S C00Q H00Q 119.2 . . ?
C00C C00Q H00Q 119.2 . . ?
C01K C00R C00O 118.6(4) . . ?
C01K C00R C00H 132.9(4) . . ?
C00O C00R C00H 108.5(4) . . ?
C00H C00S C00Q 119.8(4) . . ?
C00H C00S H00S 120.1 . . ?
C00Q C00S H00S 120.1 . . ?
C00M C00T C015 118.1(4) . . ?
C00M C00T C00J 119.8(4) . . ?
C015 C00T C00J 122.1(4) . . ?
C00N C00U C01B 118.0(4) . . ?
C00N C00U N00A 121.7(4) . . ?
C01B C00U N00A 120.3(4) . . ?
C013 C00V C017 118.6(4) . . ?
C013 C00V N005 119.5(4) . . ?
C017 C00V N005 121.9(4) . . ?
C00Z C00W C010 120.1(4) . . ?
C00Z C00W H00W 119.9 . . ?
C010 C00W H00W 119.9 . . ?
C01F C00X C00P 117.7(4) . . ?
C01F C00X N009 121.0(4) . . ?
C00P C00X N009 121.3(4) . . ?
C018 C00Y C013 119.2(5) . . ?
C018 C00Y H00Y 120.4 . . ?
C013 C00Y H00Y 120.4 . . ?
C00W C00Z C00K 121.2(4) . . ?
C00W C00Z H00Z 119.4 . . ?
C00K C00Z H00Z 119.4 . . ?
C01L C01A C01U 118.2(5) . . ?
C01L C01A N009 121.4(5) . . ?
C01U C01A N009 120.4(5) . . ?
C019 C01B C00U 120.8(5) . . ?
C019 C01B H01B 119.6 . . ?
C00U C01B H01B 119.6 . . ?
C02B C01C C024 118.2(5) . . ?
C02B C01C N00A 121.2(5) . . ?
C024 C01C N00A 120.6(5) . . ?
C00O C01D C01E 118.8(4) . . ?
C00O C01D H01D 120.6 . . ?
C01E C01D H01D 120.6 . . ?
C01D C01E C01J 118.3(4) . . ?
C01D C01E N00F 120.2(5) . . ?
C01J C01E N00F 121.5(4) . . ?
C015 C01F C00X 119.9(4) . . ?
C015 C01F H01F 120.1 . . ?
C00X C01F H01F 120.1 . . ?
C021 C01G C01T 118.8(5) . . ?
C021 C01G N00F 121.9(5) . . ?
C01T C01G N00F 119.3(5) . . ?
C017 C01H C018 119.3(5) . . ?
C017 C01H H01H 120.4 . . ?
C018 C01H H01H 120.4 . . ?
C010 C01I C012 120.2(5) . . ?
C010 C01I H01I 119.9 . . ?
C012 C01I H01I 119.9 . . ?
C01K C01J C01E 122.0(4) . . ?
C01K C01J H01J 119.0 . . ?
C01E C01J H01J 119.0 . . ?
C00R C01K C01J 119.6(5) . . ?
C00R C01K H01K 120.2 . . ?
C01J C01K H01K 120.2 . . ?
C01A C01L C01R 121.2(5) . . ?
C01A C01L H01L 119.4 . . ?
C01R C01L H01L 119.4 . . ?
O007 C01M C022 124.5(5) . . ?
O007 C01M C01Y 115.6(5) . . ?
C022 C01M C01Y 119.9(5) . . ?
C01S C01N C016 120.9(5) . . ?
C01S C01N H01N 119.6 . . ?
C016 C01N H01N 119.6 . . ?
C02L C01P C02C 118.1(5) . . ?
C02L C01P N00A 121.1(5) . . ?
C02C C01P N00A 120.7(5) . . ?
O004 C01Q C01R 124.9(5) . . ?
O004 C01Q C01Z 115.8(5) . . ?
C01R C01Q C01Z 119.3(5) . . ?
C01Q C01R C01L 119.6(5) . . ?
C01Q C01R H01R 120.2 . . ?
C01L C01R H01R 120.2 . . ?
C01X C01S C01N 119.9(5) . . ?
C01X C01S H01S 120.0 . . ?
C01N C01S H01S 120.0 . . ?
C01Y C01T C01G 120.5(5) . . ?
C01Y C01T H01T 119.8 . . ?
C01G C01T H01T 119.8 . . ?
C01Z C01U C01A 120.9(5) . . ?
C01Z C01U H01U 119.6 . . ?
C01A C01U H01U 119.6 . . ?
C02D C01V C027 118.8(6) . . ?
C02D C01V N00F 118.7(6) . . ?
C027 C01V N00F 122.6(5) . . ?
C016 C01W C020 121.2(5) . . ?
C016 C01W H01W 119.4 . . ?
C020 C01W H01W 119.4 . . ?
C020 C01X O00E 125.1(6) . . ?
C020 C01X C01S 119.7(5) . . ?
O00E C01X C01S 115.2(6) . . ?
C01T C01Y C01M 119.9(5) . . ?
C01T C01Y H01Y 120.0 . . ?
C01M C01Y H01Y 120.0 . . ?
C01U C01Z C01Q 120.7(5) . . ?
C01U C01Z H01Z 119.6 . . ?
C01Q C01Z H01Z 119.6 . . ?
C028 C02A C024 120.9(5) . . ?
C028 C02A H02A 119.6 . . ?
C024 C02A H02A 119.6 . . ?
C01C C02B C02I 121.4(5) . . ?
C01C C02B H02B 119.3 . . ?
C02I C02B H02B 119.3 . . ?
C02H C02C C01P 120.5(5) . . ?
C02H C02C H02C 119.8 . . ?
C01P C02C H02C 119.8 . . ?
C01V C02D C02J 118.9(6) . . ?
C01V C02D H02D 120.5 . . ?
C02J C02D H02D 120.5 . . ?
C02K C02E C02H 120.8(6) . . ?
C02K C02E O01O 124.7(6) . . ?
C02H C02E O01O 114.5(6) . . ?
C02G C02F C027 120.0(7) . . ?
C02G C02F H02F 120.0 . . ?
C027 C02F H02F 120.0 . . ?
C02F C02G C02J 120.9(6) . . ?
C02F C02G O025 125.4(8) . . ?
C02J C02G O025 113.7(8) . . ?
C02C C02H C02E 119.1(6) . . ?
C02C C02H H02H 120.4 . . ?
C02E C02H H02H 120.4 . . ?
C028 C02I C02B 119.9(5) . . ?
C028 C02I H02I 120.1 . . ?
C02B C02I H02I 120.1 . . ?
C02G C02J C02D 119.9(6) . . ?
C02G C02J H02J 120.1 . . ?
C02D C02J H02J 120.1 . . ?
C02E C02K C02L 119.4(6) . . ?
C02E C02K H02K 120.3 . . ?
C02L C02K H02K 120.3 . . ?
C01P C02L C02K 122.0(6) . . ?
C01P C02L H02L 119.0 . . ?
C02K C02L H02L 119.0 . . ?
O007 C02M H02E 109.5 . . ?
O007 C02M H02G 109.5 . . ?
H02E C02M H02G 109.5 . . ?
O007 C02M H02M 109.5 . . ?
H02E C02M H02M 109.5 . . ?
H02G C02M H02M 109.5 . . ?
O00E C02N H02N 109.5 . . ?
O00E C02N H02O 109.5 . . ?
H02N C02N H02O 109.5 . . ?
O00E C02N H02P 109.5 . . ?
H02N C02N H02P 109.5 . . ?
H02O C02N H02P 109.5 . . ?
O011 C02O H02Q 109.5 . . ?
O011 C02O H02R 109.5 . . ?
H02Q C02O H02R 109.5 . . ?
O011 C02O H02S 109.5 . . ?
H02Q C02O H02S 109.5 . . ?
H02R C02O H02S 109.5 . . ?
O025 C02P H02T 109.5 . . ?
O025 C02P H02U 109.5 . . ?
H02T C02P H02U 109.5 . . ?
O025 C02P H02V 109.5 . . ?
H02T C02P H02V 109.5 . . ?
H02U C02P H02V 109.5 . . ?
O01O C02R H02W 109.5 . . ?
O01O C02R H02X 109.5 . . ?
H02W C02R H02X 109.5 . . ?
O01O C02R H02Y 109.5 . . ?
H02W C02R H02Y 109.5 . . ?
H02X C02R H02Y 109.5 . . ?
C00W C010 C01I 119.5(4) . . ?
C00W C010 O006 124.7(4) . . ?
C01I C010 O006 115.8(4) . . ?
C01I C012 C00K 120.7(4) . . ?
C01I C012 H012 119.6 . . ?
C00K C012 H012 119.6 . . ?
C00Y C013 C00V 121.4(5) . . ?
C00Y C013 H013 119.3 . . ?
C00V C013 H013 119.3 . . ?
C00D C014 C00L 115.5(4) . . ?
C00D C014 S001 123.0(4) . . ?
C00L C014 S001 121.4(3) . . ?
C01F C015 C00T 122.2(4) . . ?
C01F C015 H015 118.9 . . ?
C00T C015 H015 118.9 . . ?
C01W C016 C01N 118.2(5) . . ?
C01W C016 N009 121.5(5) . . ?
C01N C016 N009 120.3(5) . . ?
C01H C017 C00V 120.8(5) . . ?
C01H C017 H017 119.6 . . ?
C00V C017 H017 119.6 . . ?
C00Y C018 O008 123.3(5) . . ?
C00Y C018 C01H 120.7(5) . . ?
O008 C018 C01H 116.0(5) . . ?
C01B C019 C00J 121.8(5) . . ?
C01B C019 H019 119.1 . . ?
C00J C019 H019 119.1 . . ?
C01X C020 C01W 120.1(5) . . ?
C01X C020 H020 119.9 . . ?
C01W C020 H020 119.9 . . ?
C01G C021 C022 121.3(5) . . ?
C01G C021 H021 119.4 . . ?
C022 C021 H021 119.4 . . ?
C01M C022 C021 119.5(5) . . ?
C01M C022 H022 120.3 . . ?
C021 C022 H022 120.3 . . ?
O006 C023 H02Z 109.5 . . ?
O006 C023 H 109.5 . . ?
H02Z C023 H 109.5 . . ?
O006 C023 HA 109.5 . . ?
H02Z C023 HA 109.5 . . ?
H C023 HA 109.5 . . ?
C01C C024 C02A 120.6(5) . . ?
C01C C024 H024 119.7 . . ?
C02A C024 H024 119.7 . . ?
O004 C026 H02 109.5 . . ?
O004 C026 HB 109.5 . . ?
H02 C026 HB 109.5 . . ?
O004 C026 HC 109.5 . . ?
H02 C026 HC 109.5 . . ?
HB C026 HC 109.5 . . ?
C02F C027 C01V 121.5(6) . . ?
C02F C027 H027 119.3 . . ?
C01V C027 H027 119.3 . . ?
C02A C028 O011 116.4(5) . . ?
C02A C028 C02I 118.9(5) . . ?
O011 C028 C02I 124.7(5) . . ?
O008 C029 H1 109.5 . . ?
O008 C029 HD 109.5 . . ?
H1 C029 HD 109.5 . . ?
O008 C029 HE 109.5 . . ?
H1 C029 HE 109.5 . . ?
HD C029 HE 109.5 . . ?

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
C00G C00B C00C N005 179.8(4) . . . . ?
C00G C00B C00C C00Q -0.4(6) . . . . ?
C00V N005 C00C C00B 163.1(4) . . . . ?
C00K N005 C00C C00B -19.9(6) . . . . ?
C00V N005 C00C C00Q -16.7(6) . . . . ?
C00K N005 C00C C00Q 160.3(4) . . . . ?
C00C C00B C00G C00H -0.5(6) . . . . ?
C00C C00B C00G C00L 178.2(4) . . . . ?
C00B C00G C00H C00S 1.4(7) . . . . ?
C00L C00G C00H C00S -177.5(4) . . . . ?
C00B C00G C00H C00R 178.0(4) . . . . ?
C00L C00G C00H C00R -0.9(5) . . . . ?
C00N C00D C00J C019 -2.8(6) . . . . ?
C014 C00D C00J C019 -179.9(4) . . . . ?
C00N C00D C00J C00T 177.5(4) . . . . ?
C014 C00D C00J C00T 0.4(6) . . . . ?
C00C N005 C00K C00Z 137.4(4) . . . . ?
C00V N005 C00K C00Z -45.5(6) . . . . ?
C00C N005 C00K C012 -44.9(6) . . . . ?
C00V N005 C00K C012 132.2(5) . . . . ?
C00B C00G C00L C00O -174.6(4) . . . . ?
C00H C00G C00L C00O 4.2(5) . . . . ?
C00B C00G C00L C00M -52.9(6) . . . . ?
C00H C00G C00L C00M 125.9(4) . . . . ?
C00B C00G C00L C014 69.5(5) . . . . ?
C00H C00G C00L C014 -111.7(4) . . . . ?
C00O C00L C00M C00T -151.1(4) . . . . ?
C00G C00L C00M C00T 95.6(5) . . . . ?
C014 C00L C00M C00T -22.4(6) . . . . ?
C00O C00L C00M C00P 32.1(6) . . . . ?
C00G C00L C00M C00P -81.3(5) . . . . ?
C014 C00L C00M C00P 160.7(4) . . . . ?
C00J C00D C00N C00U 0.8(7) . . . . ?
C014 C00D C00N C00U 177.9(4) . . . . ?
C00M C00L C00O C01D 56.3(6) . . . . ?
C00G C00L C00O C01D 175.4(4) . . . . ?
C014 C00L C00O C01D -73.2(6) . . . . ?
C00M C00L C00O C00R -125.3(4) . . . . ?
C00G C00L C00O C00R -6.2(5) . . . . ?
C014 C00L C00O C00R 105.3(4) . . . . ?
C00T C00M C00P C00X 3.8(7) . . . . ?
C00L C00M C00P C00X -179.3(4) . . . . ?
C00B C00C C00Q C00S 0.5(7) . . . . ?
N005 C00C C00Q C00S -179.7(4) . . . . ?
C01D C00O C00R C01K 5.4(7) . . . . ?
C00L C00O C00R C01K -173.1(4) . . . . ?
C01D C00O C00R C00H -175.4(4) . . . . ?
C00L C00O C00R C00H 6.1(5) . . . . ?
C00S C00H C00R C01K -8.2(9) . . . . ?
C00G C00H C00R C01K 175.8(5) . . . . ?
C00S C00H C00R C00O 172.8(5) . . . . ?
C00G C00H C00R C00O -3.2(5) . . . . ?
C00G C00H C00S C00Q -1.3(7) . . . . ?
C00R C00H C00S C00Q -176.9(5) . . . . ?
C00C C00Q C00S C00H 0.4(7) . . . . ?
C00P C00M C00T C015 -6.4(6) . . . . ?
C00L C00M C00T C015 176.7(4) . . . . ?
C00P C00M C00T C00J 173.9(4) . . . . ?
C00L C00M C00T C00J -2.9(6) . . . . ?
C019 C00J C00T C00M -164.3(4) . . . . ?
C00D C00J C00T C00M 15.4(6) . . . . ?
C019 C00J C00T C015 16.0(7) . . . . ?
C00D C00J C00T C015 -164.2(4) . . . . ?
C00D C00N C00U C01B 2.2(7) . . . . ?
C00D C00N C00U N00A 179.7(4) . . . . ?
C01P N00A C00U C00N 157.7(4) . . . . ?
C01C N00A C00U C00N -5.7(7) . . . . ?
C01P N00A C00U C01B -24.8(7) . . . . ?
C01C N00A C00U C01B 171.8(4) . . . . ?
C00C N005 C00V C013 131.1(4) . . . . ?
C00K N005 C00V C013 -46.0(6) . . . . ?
C00C N005 C00V C017 -49.0(6) . . . . ?
C00K N005 C00V C017 133.9(5) . . . . ?
C00M C00P C00X C01F 1.5(7) . . . . ?
C00M C00P C00X N009 -179.6(4) . . . . ?
C016 N009 C00X C01F -32.8(7) . . . . ?
C01A N009 C00X C01F 151.1(5) . . . . ?
C016 N009 C00X C00P 148.4(5) . . . . ?
C01A N009 C00X C00P -27.8(7) . . . . ?
C010 C00W C00Z C00K 2.4(7) . . . . ?
C012 C00K C00Z C00W 0.4(7) . . . . ?
N005 C00K C00Z C00W 178.2(4) . . . . ?
C016 N009 C01A C01L -40.3(7) . . . . ?
C00X N009 C01A C01L 135.8(5) . . . . ?
C016 N009 C01A C01U 140.5(5) . . . . ?
C00X N009 C01A C01U -43.4(7) . . . . ?
C00N C00U C01B C019 -3.3(7) . . . . ?
N00A C00U C01B C019 179.2(4) . . . . ?
C00U N00A C01C C02B 99.4(6) . . . . ?
C01P N00A C01C C02B -64.5(7) . . . . ?
C00U N00A C01C C024 -80.5(6) . . . . ?
C01P N00A C01C C024 115.7(6) . . . . ?
C00R C00O C01D C01E -4.5(7) . . . . ?
C00L C00O C01D C01E 173.7(4) . . . . ?
C00O C01D C01E C01J 0.4(7) . . . . ?
C00O C01D C01E N00F -178.5(4) . . . . ?
C01V N00F C01E C01D 23.5(7) . . . . ?
C01G N00F C01E C01D -171.2(5) . . . . ?
C01V N00F C01E C01J -155.4(5) . . . . ?
C01G N00F C01E C01J 9.9(7) . . . . ?
C00P C00X C01F C015 -4.1(7) . . . . ?
N009 C00X C01F C015 177.0(4) . . . . ?
C01E N00F C01G C021 64.0(7) . . . . ?
C01V N00F C01G C021 -130.3(6) . . . . ?
C01E N00F C01G C01T -114.3(5) . . . . ?
C01V N00F C01G C01T 51.4(7) . . . . ?
C01D C01E C01J C01K 2.8(8) . . . . ?
N00F C01E C01J C01K -178.3(5) . . . . ?
C00O C00R C01K C01J -2.1(7) . . . . ?
C00H C00R C01K C01J 179.0(5) . . . . ?
C01E C01J C01K C00R -2.0(8) . . . . ?
C01U C01A C01L C01R 0.4(7) . . . . ?
N009 C01A C01L C01R -178.8(4) . . . . ?
C02M O007 C01M C022 -8.5(8) . . . . ?
C02M O007 C01M C01Y 171.1(6) . . . . ?
C00U N00A C01P C02L 134.4(6) . . . . ?
C01C N00A C01P C02L -61.8(7) . . . . ?
C00U N00A C01P C02C -48.5(7) . . . . ?
C01C N00A C01P C02C 115.3(5) . . . . ?
C026 O004 C01Q C01R 8.6(7) . . . . ?
C026 O004 C01Q C01Z -172.7(5) . . . . ?
O004 C01Q C01R C01L 176.6(5) . . . . ?
C01Z C01Q C01R C01L -2.1(8) . . . . ?
C01A C01L C01R C01Q 1.7(8) . . . . ?
C016 C01N C01S C01X 1.4(8) . . . . ?
C021 C01G C01T C01Y -2.7(8) . . . . ?
N00F C01G C01T C01Y 175.6(5) . . . . ?
C01L C01A C01U C01Z -2.1(8) . . . . ?
N009 C01A C01U C01Z 177.1(5) . . . . ?
C01E N00F C01V C02D -140.6(5) . . . . ?
C01G N00F C01V C02D 54.1(7) . . . . ?
C01E N00F C01V C027 39.8(7) . . . . ?
C01G N00F C01V C027 -125.6(5) . . . . ?
C02N O00E C01X C020 2.9(8) . . . . ?
C02N O00E C01X C01S -176.2(5) . . . . ?
C01N C01S C01X C020 -0.3(8) . . . . ?
C01N C01S C01X O00E 178.9(5) . . . . ?
C01G C01T C01Y C01M -0.7(8) . . . . ?
O007 C01M C01Y C01T -176.2(5) . . . . ?
C022 C01M C01Y C01T 3.4(8) . . . . ?
C01A C01U C01Z C01Q 1.8(8) . . . . ?
O004 C01Q C01Z C01U -178.4(5) . . . . ?
C01R C01Q C01Z C01U 0.3(8) . . . . ?
C024 C01C C02B C02I 2.2(9) . . . . ?
N00A C01C C02B C02I -177.7(6) . . . . ?
C02L C01P C02C C02H -3.6(9) . . . . ?
N00A C01P C02C C02H 179.2(5) . . . . ?
C027 C01V C02D C02J -1.6(8) . . . . ?
N00F C01V C02D C02J 178.8(5) . . . . ?
C02R O01O C02E C02K 2.6(11) . . . . ?
C02R O01O C02E C02H -178.9(8) . . . . ?
C027 C02F C02G C02J -1.1(9) . . . . ?
C027 C02F C02G O025 178.6(6) . . . . ?
C02P O025 C02G C02F -6.8(10) . . . . ?
C02P O025 C02G C02J 172.9(7) . . . . ?
C01P C02C C02H C02E 2.5(10) . . . . ?
C02K C02E C02H C02C -0.6(11) . . . . ?
O01O C02E C02H C02C -179.2(6) . . . . ?
C01C C02B C02I C028 -1.2(11) . . . . ?
C02F C02G C02J C02D 2.8(10) . . . . ?
O025 C02G C02J C02D -177.0(5) . . . . ?
C01V C02D C02J C02G -1.4(9) . . . . ?
C02H C02E C02K C02L -0.1(12) . . . . ?
O01O C02E C02K C02L 178.3(7) . . . . ?
C02C C01P C02L C02K 2.9(10) . . . . ?
N00A C01P C02L C02K -179.9(6) . . . . ?
C02E C02K C02L C01P -1.0(12) . . . . ?
C00Z C00W C010 C01I -2.5(7) . . . . ?
C00Z C00W C010 O006 177.4(4) . . . . ?
C012 C01I C010 C00W -0.1(7) . . . . ?
C012 C01I C010 O006 -180.0(4) . . . . ?
C023 O006 C010 C00W 10.7(7) . . . . ?
C023 O006 C010 C01I -169.5(5) . . . . ?
C010 C01I C012 C00K 2.9(8) . . . . ?
C00Z C00K C012 C01I -3.0(7) . . . . ?
N005 C00K C012 C01I 179.2(4) . . . . ?
C018 C00Y C013 C00V 1.3(7) . . . . ?
C017 C00V C013 C00Y -1.3(7) . . . . ?
N005 C00V C013 C00Y 178.6(4) . . . . ?
C00N C00D C014 C00L 156.3(4) . . . . ?
C00J C00D C014 C00L -26.6(6) . . . . ?
C00N C00D C014 S001 -20.5(6) . . . . ?
C00J C00D C014 S001 156.6(4) . . . . ?
C00O C00L C014 C00D 166.8(4) . . . . ?
C00M C00L C014 C00D 36.5(5) . . . . ?
C00G C00L C014 C00D -84.6(4) . . . . ?
C00O C00L C014 S001 -16.4(5) . . . . ?
C00M C00L C014 S001 -146.7(3) . . . . ?
C00G C00L C014 S001 92.2(4) . . . . ?
C00X C01F C015 C00T 1.4(7) . . . . ?
C00M C00T C015 C01F 3.9(7) . . . . ?
C00J C00T C015 C01F -176.4(4) . . . . ?
C020 C01W C016 C01N 0.1(8) . . . . ?
C020 C01W C016 N009 179.3(5) . . . . ?
C01S C01N C016 C01W -1.3(7) . . . . ?
C01S C01N C016 N009 179.5(4) . . . . ?
C00X N009 C016 C01W 143.0(5) . . . . ?
C01A N009 C016 C01W -41.0(7) . . . . ?
C00X N009 C016 C01N -37.9(7) . . . . ?
C01A N009 C016 C01N 138.2(5) . . . . ?
C018 C01H C017 C00V 1.9(7) . . . . ?
C013 C00V C017 C01H -0.4(7) . . . . ?
N005 C00V C017 C01H 179.7(4) . . . . ?
C013 C00Y C018 O008 -179.6(4) . . . . ?
C013 C00Y C018 C01H 0.3(7) . . . . ?
C029 O008 C018 C00Y 6.1(7) . . . . ?
C029 O008 C018 C01H -173.7(4) . . . . ?
C017 C01H C018 C00Y -1.9(7) . . . . ?
C017 C01H C018 O008 178.0(4) . . . . ?
C00U C01B C019 C00J 1.3(8) . . . . ?
C00D C00J C019 C01B 1.8(7) . . . . ?
C00T C00J C019 C01B -178.5(4) . . . . ?
O00E C01X C020 C01W 179.9(5) . . . . ?
C01S C01X C020 C01W -0.9(8) . . . . ?
C016 C01W C020 C01X 1.0(8) . . . . ?
C01T C01G C021 C022 3.6(8) . . . . ?
N00F C01G C021 C022 -174.6(5) . . . . ?
O007 C01M C022 C021 177.1(5) . . . . ?
C01Y C01M C022 C021 -2.6(8) . . . . ?
C01G C021 C022 C01M -1.0(8) . . . . ?
C02B C01C C024 C02A -1.5(9) . . . . ?
N00A C01C C024 C02A 178.4(5) . . . . ?
C028 C02A C024 C01C -0.3(10) . . . . ?
C02G C02F C027 C01V -1.9(8) . . . . ?
C02D C01V C027 C02F 3.2(8) . . . . ?
N00F C01V C027 C02F -177.1(5) . . . . ?
C024 C02A C028 O011 -178.8(6) . . . . ?
C024 C02A C028 C02I 1.3(10) . . . . ?
C02O O011 C028 C02A 165.6(7) . . . . ?
C02O O011 C028 C02I -14.5(10) . . . . ?
C02B C02I C028 C02A -0.6(10) . . . . ?
C02B C02I C028 O011 179.5(6) . . . . ?

_refine_diff_density_max         0.571
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.053



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform and Hexane'
