# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_u077
_database_code_depnum_ccdc_archive 'CCDC 2120296'
loop_
_audit_author_name
_audit_author_address
Sabine
;University of Regensburg
Germany
;
_audit_update_record             
;
2021-11-04 deposited with the CCDC.	2022-02-04 downloaded from the CCDC.
;
_audit_creation_date             2021-07-15
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
quanqin.zhao@ur.de
sabine.stempfhuber@ur.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H32 O4'
_chemical_formula_sum            'C26 H32 O4'
_chemical_formula_weight         408.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C26 H32 O4'
_chemical_oxdiff_usercomment     Zhao_Reiser_QQZ-188
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'
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 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.56390(10)
_cell_length_b                   21.9239(2)
_cell_length_c                   10.47960(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.9890(10)
_cell_angle_gamma                90
_cell_volume                     2250.54(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23182
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.9860
_cell_measurement_theta_min      4.0040
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.635
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
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_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             880
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 4 6 0.0352
1 4 -6 0.0399
0 -13 2 0.0645
-4 8 -2 0.0187
-4 -2 -3 0.0336
-6 7 1 0.0220
-5 -8 1 0.0330
7 2 -1 0.0103
-7 -2 3 0.0289
2 13 -3 0.0360
1 -14 -1 0.0579

_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
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
-1.8079 4.3693 6.4411 0.2140 0.9069 0.3629
1.4046 3.5585 -6.4905 -0.2282 -0.9537 0.1961
0.2108 -13.4196 2.0090 0.0900 0.3568 -0.9298
-4.0237 7.8407 -2.2459 0.5146 -0.6052 0.6073
-4.3555 -1.5712 -3.2056 0.6503 -0.7582 -0.0463
-5.8143 7.0960 1.0338 0.7771 -0.1883 0.6006
-5.4008 -8.1867 0.6087 0.8578 -0.2018 -0.4727
6.6130 1.5921 -0.9459 -0.9727 0.2317 -0.0093
-6.7857 -1.7572 2.9759 0.9967 0.0802 0.0093
2.1741 12.9121 -2.5477 -0.4306 -0.3024 0.8504
0.9511 -14.0762 -0.6627 -0.0080 -0.0222 -0.9997

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            45358
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.260
_diffrn_reflns_theta_min         4.033
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     70.00 104.00   0.50    0.50    --   62.57  10.00  99.00   68
  2  ω    -91.00 -65.00   0.50    0.50    --  -64.16 -10.00 -74.00   52
  3  ω    -91.00 -42.00   0.50    0.50    --  -70.24 -10.00 -74.00   98
  4  ω     80.00 105.00   0.50    2.00    --   75.21  10.00  99.00   50
  5  ω     57.00  82.00   0.50    2.00    --   75.63  10.00  99.00   50
  6  ω     22.00  91.00   0.50    0.50    --   62.57-125.00-180.00  138
  7  ω     72.00 102.00   0.50    0.50    --   62.57  15.00-120.00   60
  8  ω     25.00  67.00   0.50    0.50    --   62.57 -95.00  90.00   84
  9  ω     35.00  68.00   0.50    0.50    --   62.57  15.00-120.00   66
 10  ω     25.00  65.00   0.50    0.50    --   62.57 -95.00  30.00   80
 11  ω     30.00  56.00   0.50    0.50    --   62.57 -95.00 -30.00   52
 12  ω     25.00  60.00   0.50    0.50    --   62.57 -95.00-180.00   70
 13  ω     25.00  50.00   0.50    0.50    --   62.57 -95.00 -90.00   50
 14  ω     31.00  71.00   0.50    0.50    --   62.57 -95.00 -60.00   80
 15  ω    -97.00 -29.00   0.50    0.50    --  -70.24 125.00-180.00  136
 16  ω   -115.00 -52.00   0.50    0.50    --  -70.24 -15.00-120.00  126
 17  ω     74.00 100.00   0.50    2.00    --   75.21-125.00 150.00   52
 18  ω     58.00  84.00   0.50    2.00    --   75.21 -95.00 120.00   52
 19  ω     36.00  61.00   0.50    2.00    --   75.21-125.00 150.00   50
 20  ω     43.00  83.00   0.50    2.00    --   75.21 -95.00-120.00   80
 21  ω   -108.00 -68.00   0.50    2.00    --  -75.50 133.00 -82.67   80
 22  ω   -115.00 -77.00   0.50    2.00    --  -75.50-122.00 -45.60   76
 23  ω   -118.00 -87.00   0.50    2.00    --  -75.50 -37.00 -53.44   62
 24  ω   -108.00 -80.00   0.50    2.00    --  -75.50 -85.00 100.86   56
 25  ω     54.00  80.00   0.50    2.00    --   75.63 -95.00  90.00   52
 26  ω     70.00 104.00   0.50    2.00    --   75.63-125.00  30.00   68
 27  ω     47.00  72.00   0.50    2.00    --   75.63 -95.00 -90.00   50
 28  ω     39.00  64.00   0.50    2.00    --   79.50-127.00 -38.39   50
 29  ω     43.00  69.00   0.50    2.00    --   79.50 -93.00 133.05   52
 30  ω     86.00 112.00   0.50    2.00    --   79.50  22.00 130.42   52
 31  ω     65.00 110.00   0.50    2.00    --   79.50  22.00 170.51   90
 32  ω     86.00 119.00   0.50    2.00    --   79.50  31.00 -17.12   66
 33  ω     66.00 117.00   0.50    2.00    --   79.50  22.00 -38.15  102
 34  ω     54.00 100.00   0.50    2.00    --   79.50-111.00-127.83   92
 35  ω     43.00  83.00   0.50    2.00    --   79.50 -94.00-161.22   80
 36  ω     61.00  96.00   0.50    2.00    --   79.50   6.00 175.51   70
 37  ω     64.00  90.00   0.50    2.00    --   79.50  19.00 131.14   52
 38  ω     52.00  79.00   0.50    2.00    --   79.50-104.00  36.37   54
 39  ω     88.00 114.00   0.50    2.00    --   79.50  17.00-160.64   52
 40  ω     83.00 109.00   0.50    2.00    --   79.50-128.00 121.36   52
 41  ω     60.00 102.00   0.50    2.00    --   79.50-126.00-122.03   84
 42  ω     43.00  76.00   0.50    2.00    --   79.50-128.00 121.36   66
 43  ω     87.00 112.00   0.50    2.00    --   79.50  87.00  85.86   50
 44  ω     68.00 116.00   0.50    2.00    --   79.50  21.00 -88.48   96
 45  ω     64.00 111.00   0.50    2.00    --   79.50-130.00  98.95   94
 46  ω     90.00 122.00   0.50    2.00    --   79.50  53.00 -65.36   64
 47  ω     67.00 119.00   0.50    2.00    --   79.50  22.00  60.14  104
 48  ω     68.00 118.00   0.50    2.00    --   79.50 151.00 -20.42  100
 49  ω     70.00 102.00   0.50    2.00    --   79.50  20.00-121.48   64
 50  ω     73.00 102.00   0.50    2.00    --   79.50 134.00 -42.42   58
 51  ω     40.00 117.00   0.50    2.00    --   79.50-140.00  95.57  154
 52  ω     45.00  99.00   0.50    2.00    --   79.50   6.00-115.88  108
 53  ω     47.00 108.00   0.50    2.00    --   79.50-126.00-155.04  122
 54  ω     77.00 113.00   0.50    2.00    --   79.50   3.00  73.65   72
 55  ω     68.00 115.00   0.50    2.00    --   79.50   4.00 -57.79   94
 56  ω     45.00  70.00   0.50    2.00    --   79.50 -68.00 -87.65   50
 57  ω     73.00 109.00   0.50    2.00    --   79.50-127.00 -38.39   72
 58  ω     40.00  69.00   0.50    2.00    --   79.50 -56.00 -59.36   58
 59  ω     60.00  86.00   0.50    2.00    --   79.50  20.00  42.56   52
 60  ω     60.00  92.00   0.50    2.00    --   79.50-101.00 -39.76   64
 61  ω     49.00 104.00   0.50    2.00    --   79.50-119.00 172.16  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1450679000
_diffrn_orient_matrix_UB_12      -0.0091754000
_diffrn_orient_matrix_UB_13      -0.0012679000
_diffrn_orient_matrix_UB_21      0.0581724000
_diffrn_orient_matrix_UB_22      -0.0019497000
_diffrn_orient_matrix_UB_23      0.1584538000
_diffrn_orient_matrix_UB_31      -0.0175702000
_diffrn_orient_matrix_UB_32      0.0696385000
_diffrn_orient_matrix_UB_33      0.0041697000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4122
_reflns_number_total             4621
_reflns_odcompleteness_completeness 98.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.96
_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       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         4621
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.042
_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)+(0.0526P)²+1.0601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1059
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C25A \\sim C25 \\sim C26 \\sim C26A: within 1.7A with sigma of 0.005 and sigma
for terminal atoms of 0.005 within 1.7A
3. Others
 Sof(C25A)=Sof(H25C)=Sof(H25D)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C25(H25A,H25B), C25A(H25C,H25D)
4.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C26A(H26D,H26E,H26F)
;
_atom_sites_solution_hydrogens   mixed
_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
O2 O 0.30409(9) 0.44631(4) 0.37508(10) 0.0258(2) Uani 1 1 d . . . . .
O4 O 0.21266(10) 0.55306(5) 0.17452(10) 0.0284(2) Uani 1 1 d . . . . .
O1 O 0.09447(10) 0.46080(4) 0.37789(10) 0.0282(2) Uani 1 1 d . . . . .
O3 O 0.41535(11) 0.58640(5) 0.32166(12) 0.0383(3) Uani 1 1 d . . . . .
C11 C 0.41549(11) 0.61451(5) 0.76601(12) 0.0161(2) Uani 1 1 d . . . . .
C4 C 0.33032(11) 0.59931(5) 0.62224(12) 0.0159(2) Uani 1 1 d . . . . .
C5 C 0.35574(12) 0.55304(6) 0.55278(12) 0.0172(2) Uani 1 1 d . . . . .
C14 C 0.59098(11) 0.64041(5) 1.04194(12) 0.0161(2) Uani 1 1 d . . . . .
C10 C 0.10999(12) 0.65213(6) 0.60411(12) 0.0187(2) Uani 1 1 d . . . . .
C21 C 0.20238(12) 0.48013(6) 0.38378(12) 0.0183(2) Uani 1 1 d . . . . .
C1 C 0.24902(12) 0.54677(5) 0.40937(12) 0.0171(2) Uani 1 1 d . . . . .
C16 C 0.43274(12) 0.67417(6) 0.81704(13) 0.0188(2) Uani 1 1 d . . . . .
C6 C 0.25001(13) 0.69296(6) 0.47784(13) 0.0207(3) Uani 1 1 d . . . . .
C15 C 0.51946(13) 0.68643(6) 0.95152(13) 0.0193(2) Uani 1 1 d . . . . .
C24 C 0.30490(13) 0.56465(6) 0.29959(13) 0.0208(3) Uani 1 1 d . . . . .
C2 C 0.13549(12) 0.59013(6) 0.41310(13) 0.0189(3) Uani 1 1 d . . . . .
C12 C 0.48510(13) 0.56827(6) 0.85663(13) 0.0191(2) Uani 1 1 d . . . . .
C3 C 0.20500(11) 0.63626(5) 0.53205(12) 0.0161(2) Uani 1 1 d . . . . .
C13 C 0.57064(12) 0.58085(6) 0.99131(13) 0.0189(2) Uani 1 1 d . . . . .
C17 C 0.69180(12) 0.65609(6) 1.18707(12) 0.0184(2) Uani 1 1 d . . . . .
C18 C 0.74302(14) 0.59951(6) 1.27709(13) 0.0241(3) Uani 1 1 d . . . . .
C9 C 0.07055(13) 0.70833(6) 0.61814(14) 0.0251(3) Uani 1 1 d . . . . .
C7 C 0.20975(14) 0.74912(6) 0.49086(14) 0.0254(3) Uani 1 1 d . . . . .
C20 C 0.62449(15) 0.69862(6) 1.25942(14) 0.0248(3) Uani 1 1 d . . . . .
C19 C 0.81472(14) 0.68871(7) 1.17279(14) 0.0266(3) Uani 1 1 d . . . . .
C22 C 0.28299(16) 0.38052(6) 0.35907(15) 0.0283(3) Uani 1 1 d . . . . .
C8 C 0.11760(17) 0.76394(6) 0.56587(17) 0.0333(3) Uani 1 1 d . . . . .
H8A H 0.166617 0.791039 0.644468 0.040 Uiso 1 1 calc R U . . .
H8B H 0.036948 0.786373 0.503196 0.040 Uiso 1 1 calc R U . . .
C23 C 0.21242(17) 0.36389(7) 0.21077(16) 0.0315(3) Uani 1 1 d . . . . .
C25 C 0.2458(8) 0.5649(5) 0.0535(8) 0.0325(12) Uani 0.683(14) 1 d . U P A 1
H25A H 0.339565 0.550732 0.069862 0.039 Uiso 0.683(14) 1 calc R U P A 1
H25B H 0.240508 0.609130 0.033597 0.039 Uiso 0.683(14) 1 calc R U P A 1
C26 C 0.1441(5) 0.5308(3) -0.0658(4) 0.0398(10) Uani 0.683(14) 1 d . U P A 1
H26A H 0.164272 0.537879 -0.148604 0.060 Uiso 0.683(14) 1 calc R U P A 1
H26B H 0.051782 0.545310 -0.081414 0.060 Uiso 0.683(14) 1 calc R U P A 1
H26C H 0.150268 0.487071 -0.045029 0.060 Uiso 0.683(14) 1 calc R U P A 1
H10 H 0.0768(16) 0.6182(7) 0.6398(16) 0.026(4) Uiso 1 1 d . . . . .
H20A H 0.5929(17) 0.7368(8) 1.2104(17) 0.030(4) Uiso 1 1 d . . . . .
H18A H 0.6654(17) 0.5778(7) 1.2910(17) 0.028(4) Uiso 1 1 d . . . . .
H19A H 0.7862(18) 0.7270(8) 1.1175(18) 0.036(5) Uiso 1 1 d . . . . .
H12 H 0.4728(17) 0.5264(8) 0.8237(17) 0.032(4) Uiso 1 1 d . . . . .
H16 H 0.3858(17) 0.7083(7) 0.7568(17) 0.028(4) Uiso 1 1 d . . . . .
H6 H 0.3158(17) 0.6866(7) 0.4324(17) 0.027(4) Uiso 1 1 d . . . . .
H20B H 0.5443(17) 0.6787(8) 1.2728(17) 0.030(4) Uiso 1 1 d . . . . .
H15 H 0.5292(16) 0.7292(8) 0.9824(16) 0.027(4) Uiso 1 1 d . . . . .
H7 H 0.2403(17) 0.7834(8) 0.4506(18) 0.033(4) Uiso 1 1 d . . . . .
H5 H 0.4348(16) 0.5270(7) 0.5866(16) 0.022(4) Uiso 1 1 d . . . . .
H9 H 0.0088(18) 0.7154(8) 0.6685(18) 0.034(4) Uiso 1 1 d . . . . .
H2A H 0.0663(16) 0.5652(7) 0.4366(16) 0.023(4) Uiso 1 1 d . . . . .
H13 H 0.6152(16) 0.5467(7) 1.0519(16) 0.024(4) Uiso 1 1 d . . . . .
H18B H 0.8096(17) 0.6118(8) 1.3695(18) 0.030(4) Uiso 1 1 d . . . . .
H2B H 0.0885(16) 0.6112(7) 0.3231(17) 0.026(4) Uiso 1 1 d . . . . .
H22A H 0.2289(18) 0.3671(8) 0.4142(19) 0.037(5) Uiso 1 1 d . . . . .
H19B H 0.8592(17) 0.6608(8) 1.1263(18) 0.032(4) Uiso 1 1 d . . . . .
H18C H 0.7935(17) 0.5717(8) 1.2379(17) 0.028(4) Uiso 1 1 d . . . . .
H19C H 0.8826(18) 0.6990(8) 1.2661(19) 0.034(4) Uiso 1 1 d . . . . .
H20C H 0.6926(18) 0.7096(8) 1.3543(19) 0.037(5) Uiso 1 1 d . . . . .
H23A H 0.265(2) 0.3808(10) 0.155(2) 0.057(6) Uiso 1 1 d . . . . .
H22B H 0.3754(19) 0.3621(8) 0.3982(18) 0.036(5) Uiso 1 1 d . . . . .
H23B H 0.122(2) 0.3807(9) 0.175(2) 0.045(5) Uiso 1 1 d . . . . .
H23C H 0.207(2) 0.3164(10) 0.203(2) 0.053(6) Uiso 1 1 d . . . . .
C25A C 0.2722(17) 0.5684(13) 0.0725(18) 0.0316(18) Uani 0.317(14) 1 d . U P A 2
H25C H 0.352503 0.542458 0.084253 0.038 Uiso 0.317(14) 1 calc R U P A 2
H25D H 0.300432 0.611781 0.080292 0.038 Uiso 0.317(14) 1 calc R U P A 2
C26A C 0.1589(10) 0.5563(6) -0.0635(9) 0.0380(14) Uani 0.317(14) 1 d . U P A 2
H26D H 0.191952 0.563107 -0.138071 0.057 Uiso 0.317(14) 1 calc R U P A 2
H26E H 0.082385 0.583818 -0.074763 0.057 Uiso 0.317(14) 1 calc R U P A 2
H26F H 0.128326 0.513896 -0.066254 0.057 Uiso 0.317(14) 1 calc R U P A 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
O2 C21 1.3364(15) . ?
O2 C22 1.4596(16) . ?
O4 C24 1.3325(16) . ?
O4 C25 1.459(10) . ?
O4 C25A 1.47(2) . ?
O1 C21 1.1959(15) . ?
O3 C24 1.2000(16) . ?
C11 C4 1.4749(16) . ?
C11 C16 1.3991(17) . ?
C11 C12 1.3955(17) . ?
C4 C5 1.3333(17) . ?
C4 C3 1.5379(16) . ?
C5 C1 1.5098(16) . ?
C5 H5 0.963(16) . ?
C14 C15 1.3967(17) . ?
C14 C13 1.3956(17) . ?
C14 C17 1.5338(16) . ?
C10 C3 1.5055(16) . ?
C10 C9 1.3263(19) . ?
C10 H10 0.957(17) . ?
C21 C1 1.5331(16) . ?
C1 C24 1.5279(17) . ?
C1 C2 1.5422(16) . ?
C16 C15 1.3895(17) . ?
C16 H16 0.984(17) . ?
C6 C3 1.5154(17) . ?
C6 C7 1.3262(19) . ?
C6 H6 0.989(17) . ?
C15 H15 0.984(17) . ?
C2 C3 1.5591(16) . ?
C2 H2A 1.014(16) . ?
C2 H2B 0.999(16) . ?
C12 C13 1.3892(17) . ?
C12 H12 0.971(17) . ?
C13 H13 0.981(16) . ?
C17 C18 1.5295(18) . ?
C17 C20 1.5343(17) . ?
C17 C19 1.5380(17) . ?
C18 H18A 1.005(17) . ?
C18 H18B 0.997(17) . ?
C18 H18C 0.995(17) . ?
C9 C8 1.496(2) . ?
C9 H9 0.992(18) . ?
C7 C8 1.498(2) . ?
C7 H7 0.973(18) . ?
C20 H20A 0.974(17) . ?
C20 H20B 1.008(17) . ?
C20 H20C 1.014(19) . ?
C19 H19A 1.000(19) . ?
C19 H19B 1.002(18) . ?
C19 H19C 0.998(18) . ?
C22 C23 1.495(2) . ?
C22 H22A 0.997(19) . ?
C22 H22B 0.993(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C23 H23A 1.02(2) . ?
C23 H23B 0.96(2) . ?
C23 H23C 1.04(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.506(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.502(15) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 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
C21 O2 C22 117.65(10) . . ?
C24 O4 C25 119.7(3) . . ?
C24 O4 C25A 108.5(7) . . ?
C16 C11 C4 122.96(11) . . ?
C12 C11 C4 119.71(11) . . ?
C12 C11 C16 117.33(11) . . ?
C11 C4 C3 124.35(10) . . ?
C5 C4 C11 123.99(11) . . ?
C5 C4 C3 111.61(10) . . ?
C4 C5 C1 112.63(10) . . ?
C4 C5 H5 125.1(9) . . ?
C1 C5 H5 122.3(9) . . ?
C15 C14 C17 120.61(11) . . ?
C13 C14 C15 116.80(11) . . ?
C13 C14 C17 122.52(11) . . ?
C3 C10 H10 115.2(10) . . ?
C9 C10 C3 124.50(12) . . ?
C9 C10 H10 120.3(10) . . ?
O2 C21 C1 109.07(10) . . ?
O1 C21 O2 125.10(12) . . ?
O1 C21 C1 125.77(11) . . ?
C5 C1 C21 109.40(10) . . ?
C5 C1 C24 111.79(10) . . ?
C5 C1 C2 102.51(9) . . ?
C21 C1 C2 112.94(10) . . ?
C24 C1 C21 107.59(10) . . ?
C24 C1 C2 112.60(10) . . ?
C11 C16 H16 120.2(10) . . ?
C15 C16 C11 120.70(11) . . ?
C15 C16 H16 119.1(10) . . ?
C3 C6 H6 116.1(9) . . ?
C7 C6 C3 124.42(12) . . ?
C7 C6 H6 119.5(9) . . ?
C14 C15 H15 120.1(10) . . ?
C16 C15 C14 122.15(11) . . ?
C16 C15 H15 117.8(9) . . ?
O4 C24 C1 110.20(10) . . ?
O3 C24 O4 124.44(12) . . ?
O3 C24 C1 125.36(12) . . ?
C1 C2 C3 106.39(9) . . ?
C1 C2 H2A 108.2(9) . . ?
C1 C2 H2B 112.2(9) . . ?
C3 C2 H2A 108.7(9) . . ?
C3 C2 H2B 112.0(9) . . ?
H2A C2 H2B 109.2(13) . . ?
C11 C12 H12 118.5(10) . . ?
C13 C12 C11 121.58(11) . . ?
C13 C12 H12 119.9(10) . . ?
C4 C3 C2 100.89(9) . . ?
C10 C3 C4 113.31(10) . . ?
C10 C3 C6 111.11(10) . . ?
C10 C3 C2 110.37(10) . . ?
C6 C3 C4 110.11(9) . . ?
C6 C3 C2 110.63(10) . . ?
C14 C13 H13 120.0(9) . . ?
C12 C13 C14 121.41(11) . . ?
C12 C13 H13 118.5(9) . . ?
C14 C17 C20 110.36(10) . . ?
C14 C17 C19 107.81(10) . . ?
C18 C17 C14 112.57(10) . . ?
C18 C17 C20 108.09(10) . . ?
C18 C17 C19 108.70(11) . . ?
C20 C17 C19 109.26(11) . . ?
C17 C18 H18A 110.7(9) . . ?
C17 C18 H18B 109.8(10) . . ?
C17 C18 H18C 111.3(10) . . ?
H18A C18 H18B 107.7(13) . . ?
H18A C18 H18C 111.3(14) . . ?
H18B C18 H18C 105.9(13) . . ?
C10 C9 C8 123.73(12) . . ?
C10 C9 H9 120.0(10) . . ?
C8 C9 H9 116.2(10) . . ?
C6 C7 C8 123.49(12) . . ?
C6 C7 H7 120.0(10) . . ?
C8 C7 H7 116.5(10) . . ?
C17 C20 H20A 113.1(10) . . ?
C17 C20 H20B 112.0(10) . . ?
C17 C20 H20C 109.8(10) . . ?
H20A C20 H20B 107.8(14) . . ?
H20A C20 H20C 106.9(14) . . ?
H20B C20 H20C 106.9(14) . . ?
C17 C19 H19A 111.4(10) . . ?
C17 C19 H19B 109.3(10) . . ?
C17 C19 H19C 109.4(10) . . ?
H19A C19 H19B 108.9(14) . . ?
H19A C19 H19C 109.2(14) . . ?
H19B C19 H19C 108.6(14) . . ?
O2 C22 C23 110.83(12) . . ?
O2 C22 H22A 108.7(10) . . ?
O2 C22 H22B 105.7(10) . . ?
C23 C22 H22A 111.1(10) . . ?
C23 C22 H22B 111.1(10) . . ?
H22A C22 H22B 109.2(14) . . ?
C9 C8 C7 112.68(11) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C22 C23 H23A 110.1(12) . . ?
C22 C23 H23B 110.6(12) . . ?
C22 C23 H23C 108.4(12) . . ?
H23A C23 H23B 108.1(17) . . ?
H23A C23 H23C 110.2(17) . . ?
H23B C23 H23C 109.4(16) . . ?
O4 C25 H25A 110.1 . . ?
O4 C25 H25B 110.1 . . ?
O4 C25 C26 107.8(6) . . ?
H25A C25 H25B 108.5 . . ?
C26 C25 H25A 110.1 . . ?
C26 C25 H25B 110.2 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C25A H25C 110.9 . . ?
O4 C25A H25D 110.9 . . ?
O4 C25A C26A 104.1(12) . . ?
H25C C25A H25D 109.0 . . ?
C26A C25A H25C 110.9 . . ?
C26A C25A H25D 110.9 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 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
O2 C21 C1 C5 -69.66(12) . . . . ?
O2 C21 C1 C24 51.97(12) . . . . ?
O2 C21 C1 C2 176.86(10) . . . . ?
O1 C21 C1 C5 107.61(14) . . . . ?
O1 C21 C1 C24 -130.75(13) . . . . ?
O1 C21 C1 C2 -5.86(17) . . . . ?
C11 C4 C5 C1 177.92(10) . . . . ?
C11 C4 C3 C10 -46.54(15) . . . . ?
C11 C4 C3 C6 78.59(13) . . . . ?
C11 C4 C3 C2 -164.50(11) . . . . ?
C11 C16 C15 C14 -1.08(19) . . . . ?
C11 C12 C13 C14 -0.12(19) . . . . ?
C4 C11 C16 C15 -176.79(11) . . . . ?
C4 C11 C12 C13 177.41(11) . . . . ?
C4 C5 C1 C21 -131.39(11) . . . . ?
C4 C5 C1 C24 109.54(12) . . . . ?
C4 C5 C1 C2 -11.30(13) . . . . ?
C5 C4 C3 C10 135.83(11) . . . . ?
C5 C4 C3 C6 -99.04(12) . . . . ?
C5 C4 C3 C2 17.87(13) . . . . ?
C5 C1 C24 O4 174.04(10) . . . . ?
C5 C1 C24 O3 -6.42(18) . . . . ?
C5 C1 C2 C3 21.96(12) . . . . ?
C10 C9 C8 C7 2.3(2) . . . . ?
C21 O2 C22 C23 85.88(15) . . . . ?
C21 C1 C24 O4 53.91(13) . . . . ?
C21 C1 C24 O3 -126.56(14) . . . . ?
C21 C1 C2 C3 139.56(10) . . . . ?
C1 C2 C3 C4 -23.94(12) . . . . ?
C1 C2 C3 C10 -144.02(10) . . . . ?
C1 C2 C3 C6 92.59(11) . . . . ?
C16 C11 C4 C5 148.31(12) . . . . ?
C16 C11 C4 C3 -29.04(17) . . . . ?
C16 C11 C12 C13 -1.42(18) . . . . ?
C6 C7 C8 C9 -2.9(2) . . . . ?
C15 C14 C13 C12 1.08(18) . . . . ?
C15 C14 C17 C18 171.28(11) . . . . ?
C15 C14 C17 C20 50.42(15) . . . . ?
C15 C14 C17 C19 -68.84(14) . . . . ?
C24 O4 C25 C26 163.1(4) . . . . ?
C24 O4 C25A C26A -177.7(11) . . . . ?
C24 C1 C2 C3 -98.32(11) . . . . ?
C2 C1 C24 O4 -71.18(13) . . . . ?
C2 C1 C24 O3 108.35(15) . . . . ?
C12 C11 C4 C5 -30.46(17) . . . . ?
C12 C11 C4 C3 152.19(11) . . . . ?
C12 C11 C16 C15 2.00(18) . . . . ?
C3 C4 C5 C1 -4.44(14) . . . . ?
C3 C10 C9 C8 -1.1(2) . . . . ?
C3 C6 C7 C8 2.2(2) . . . . ?
C13 C14 C15 C16 -0.49(18) . . . . ?
C13 C14 C17 C18 -11.80(16) . . . . ?
C13 C14 C17 C20 -132.66(12) . . . . ?
C13 C14 C17 C19 108.08(13) . . . . ?
C17 C14 C15 C16 176.60(11) . . . . ?
C17 C14 C13 C12 -175.95(11) . . . . ?
C9 C10 C3 C4 124.71(13) . . . . ?
C9 C10 C3 C6 0.12(17) . . . . ?
C9 C10 C3 C2 -122.99(13) . . . . ?
C7 C6 C3 C4 -127.06(13) . . . . ?
C7 C6 C3 C10 -0.69(17) . . . . ?
C7 C6 C3 C2 122.27(13) . . . . ?
C22 O2 C21 O1 -0.92(18) . . . . ?
C22 O2 C21 C1 176.38(10) . . . . ?
C25 O4 C24 O3 2.3(5) . . . . ?
C25 O4 C24 C1 -178.1(5) . . . . ?
C25A O4 C24 O3 2.8(11) . . . . ?
C25A O4 C24 C1 -177.7(11) . . . . ?

_olex2_date_sample_data_collection 2021-07-14
_olex2_date_sample_submission    2021-07-13
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems CryoStream 700'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder with inert oil'
_olex2_submission_original_sample_id QQZ-188
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.761
_oxdiff_exptl_absorpt_empirical_full_min 0.563
