#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:34:47 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/75/7127550.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7127550
loop_
_publ_author_name
'Abdollahi, Maryam F.'
'You, Jian'
'Wang, Tao'
'Zhao, Yuming'
_publ_section_title
;
 Molecular tuning of the crystallization-induced emission enhancement of
 diphenyl-dibenzofulvene luminogens.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              484
_journal_page_last               487
_journal_paper_doi               10.1039/d0cc07013k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C40 H30 O2'
_chemical_formula_weight         542.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-10-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-17 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                109.070(2)
_cell_angle_beta                 102.4420(10)
_cell_angle_gamma                90.3910(10)
_cell_formula_units_Z            2
_cell_length_a                   9.72870(10)
_cell_length_b                   10.5757(2)
_cell_length_c                   15.2022(3)
_cell_measurement_reflns_used    37178
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0300
_cell_measurement_theta_min      3.1510
_cell_volume                     1438.50(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00 120.00   0.50    0.84    --   47.95  71.00 -47.00  184
  2  ω     76.00 167.00   0.50    5.00    --   94.00  66.00 -82.20  182
  3  ω    144.00 175.00   0.50    5.00    --  107.75  77.00 -30.00   62
  4  ω    129.00 173.00   0.50    5.00    --  107.75  61.00 -90.00   88
  5  ω    122.00 148.00   0.50    5.00    --  107.75  61.00 -60.00   52
  6  ω    126.00 173.00   0.50    5.00    --  107.75  77.00-120.00   94
  7  ω    133.00 170.00   0.50    5.00    --  107.75  30.00-180.00   74
  8  ω    120.00 146.00   0.50    5.00    --  107.75  77.00-150.00   52
  9  ω     91.00 178.00   0.50    5.00    --  106.00  56.00-175.03  174
 10  ω     98.00 123.00   0.50    5.00    --  107.75  61.00 -90.00   50
 11  ω     93.00 118.00   0.50    5.00    --  107.75  61.00 -60.00   50
 12  ω     88.00 178.00   0.50    5.00    --  107.75  71.00 -47.00  180
 13  ω    126.00 152.00   0.50    5.00    --  107.75  61.00  30.00   52
 14  ω    107.00 177.00   0.50    5.00    --  107.75  45.00   0.00  140
 15  ω    122.00 169.00   0.50    5.00    --  107.75  77.00 120.00   94
 16  ω    135.00 161.00   0.50    5.00    --  107.75  61.00 150.00   52
 17  ω     91.00 178.00   0.50    5.00    --  107.75  61.00  60.00  174
 18  ω     97.00 157.00   0.50    5.00    --  107.75  61.00  90.00  120
 19  ω     91.00 178.00   0.50    5.00    --  107.75  61.00   0.00  174
 20  ω     95.00 147.00   0.50    5.00    --  107.75  61.00-120.00  104
 21  ω     91.00 176.00   0.50    5.00    --  107.75  68.00-165.23  170
 22  ω     85.00 178.00   0.50    5.00    --  107.75  77.00   0.00  186
 23  ω     85.00 178.00   0.50    5.00    --  107.75  77.00 150.00  186
 24  ω     85.00 178.00   0.50    5.00    --  107.75  77.00  60.00  186
 25  ω     87.00 147.00   0.50    5.00    --  107.75  77.00 -90.00  120
 26  ω     85.00 174.00   0.50    5.00    --  107.75  77.00 -60.00  178
 27  ω     91.00 120.00   0.50    5.00    --  107.75  61.00  30.00   58
 28  ω     85.00 114.00   0.50    5.00    --  107.75  77.00 -30.00   58
 29  ω     88.00 178.00   0.50    5.00    --  107.75  77.00  30.00  180
 30  ω     91.00 120.00   0.50    5.00    --  107.75  61.00 150.00   58
 31  ω     92.00 157.00   0.50    5.00    --  107.75  61.00 120.00  130
 32  ω     87.00 114.00   0.50    5.00    --  107.75  77.00 120.00   54
 33  ω     86.00 166.00   0.50    5.00    --  107.75  77.00  90.00  160
 34  ω     77.00 170.00   0.50    5.00    --   98.00  73.00 156.11  186
 35  ω     90.00 131.00   0.50    5.00    --  107.75 -77.00 -30.00   82
 36  ω     76.00 112.00   0.50    5.00    --  107.75-125.00 -30.00   72
 37  ω     81.00 106.00   0.50    5.00    --  107.75 -94.00 -60.00   50
 38  ω     77.00 108.00   0.50    5.00    --  107.75-125.00 -60.00   62
 39  ω    106.00 131.00   0.50    5.00    --  107.75 -77.00-120.00   50
 40  ω     76.00 106.00   0.50    5.00    --  107.75 -94.00-150.00   60
 41  ω     36.00  69.00   0.50    5.00    --  107.75 -77.00-120.00   66
 42  ω     41.00  76.00   0.50    5.00    --  107.75 -61.00-180.00   70
 43  ω     45.00  71.00   0.50    5.00    --  107.75 -94.00-150.00   52
 44  ω     44.00 104.00   0.50    5.00    --  107.75 -94.00-180.00  120
 45  ω     35.00  98.00   0.50    5.00    --  107.75 -71.00-178.00  126
 46  ω     35.00  79.00   0.50    5.00    --  107.75 -61.00 -60.00   88
 47  ω     36.00 104.00   0.50    5.00    --  107.75 -94.00   0.00  136
 48  ω     81.00 106.00   0.50    5.00    --  107.75 -94.00  60.00   50
 49  ω     83.00 112.00   0.50    5.00    --  107.75-125.00 150.00   58
 50  ω     73.00 106.00   0.50    5.00    --  107.75 -94.00 150.00   66
 51  ω     50.00  76.00   0.50    5.00    --  107.75 -61.00  90.00   52
 52  ω     35.00 106.00   0.50    5.00    --  107.75 -94.00  30.00  142
 53  ω     39.00  65.00   0.50    5.00    --  107.75-125.00 -30.00   52
 54  ω     41.00  68.00   0.50    5.00    --  107.75-125.00 -60.00   54
 55  ω     40.00  70.00   0.50    5.00    --  107.75 -94.00 -60.00   60
 56  ω     35.00  66.00   0.50    5.00    --  107.75 -77.00 -30.00   62
 57  ω     35.00 131.00   0.50    5.00    --  107.75 -77.00  60.00  192
 58  ω     37.00  66.00   0.50    5.00    --  107.75 -94.00  60.00   58
 59  ω     35.00  79.00   0.50    5.00    --  107.75 -61.00  60.00   88
 60  ω     36.00  75.00   0.50    5.00    --  107.75-125.00 150.00   78
 61  ω     36.00  67.00   0.50    5.00    --  107.75 -94.00 150.00   62
 62  ω     37.00 131.00   0.50    0.84    --   58.00  73.00 168.94  188
 63  ω     48.00 143.00   0.50    0.84    --   70.00  76.00 116.96  190
 64  ω     48.00 143.00   0.50    0.84    --   70.00  76.00   2.64  190
 65  ω     86.00 115.00   0.50    5.00    --  107.75  77.00-120.00   58
 66  ω     85.00 111.00   0.50    5.00    --  107.75  77.00-150.00   52
 67  ω     30.00 126.00   0.50    0.84    --   54.00  80.00-109.57  192
 68  ω     32.00 126.00   0.50    0.84    --   54.00  76.00  -6.64  188
 69  ω     44.00 139.00   0.50    0.84    --   66.00  76.00  58.65  190
 70  ω     44.00 139.00   0.50    0.84    --   66.00  76.00  95.92  190
 71  ω     36.00 131.00   0.50    0.84    --   58.00  76.00  48.48  190
 72  ω     37.00 131.00   0.50    0.84    --   58.00  74.00 138.32  188
 73  ω     14.00  43.00   0.50    0.84    --   42.00  88.00 -79.54   58
 74  ω     37.00 131.00   0.50    0.84    --   58.00  74.00-161.57  188
 75  ω     39.00 135.00   0.50    0.84    --   62.00  77.00-158.65  192
 76  ω     36.00  73.00   0.50    5.00    --  107.75 -61.00-120.00   74
 77  ω      7.00  43.00   0.50    0.84    --   34.00  87.00  79.28   72
 78  ω     14.00  43.00   0.50    0.84    --   42.00  89.00  36.45   58
 79  ω    -14.00  29.00   0.50    0.84    --   18.00  96.00  -2.45   86
 80  ω     -5.00  34.00   0.50    0.84    --   26.00  94.00 -55.91   78
 81  ω    -14.00  28.00   0.50    0.84    --   18.00  97.00-111.67   84
 82  ω      8.00  39.00   0.50    0.84    --   38.00  92.00-171.64   62
 83  ω    -34.00  25.00   0.50    0.84    --  -47.95  37.00-120.00  118
 84  ω    -68.00  25.00   0.50    0.84    --  -47.95  71.00 -47.00  186
 85  ω    -18.00  29.00   0.50    0.84    --   14.00  96.00 108.27   94
 86  ω    -84.00 -13.00   0.50    5.00    --  -86.25  71.00 -47.00  142
 87  ω   -120.00 -28.00   0.50    0.84    --  -47.95 -71.00-178.00  184
 88  ω    -24.00  68.00   0.50    0.84    --   47.95 -71.00-178.00  184
 89  ω   -120.00 -25.00   0.50    0.84    --  -47.95 -77.00  90.00  190
 90  ω   -126.00 -30.00   0.50    0.84    --  -54.00 -80.00 -97.31  192
 91  ω   -126.00 -30.00   0.50    0.84    --  -54.00 -79.00 -42.63  192
 92  ω   -126.00 -31.00   0.50    0.84    --  -54.00 -77.00  76.23  190
 93  ω   -139.00 -42.00   0.50    0.84    --  -66.00 -79.00-104.73  194
 94  ω   -139.00 -47.00   0.50    0.84    --  -66.00 -68.00 -99.23  184
 95  ω   -139.00 -47.00   0.50    0.84    --  -66.00 -68.00 -52.33  184
 96  ω   -139.00 -44.00   0.50    0.84    --  -66.00 -74.00 -66.53  190
 97  ω   -146.00 -51.00   0.50    5.00    --  -74.00 -76.00 119.77  190
 98  ω   -151.00 -56.00   0.50    5.00    --  -78.00 -74.00  44.75  190
 99  ω   -146.00 -52.00   0.50    5.00    --  -74.00 -75.00-145.51  188
100  ω   -159.00 -66.00   0.50    5.00    --  -86.25 -71.00-178.00  186
101  ω   -151.00 -59.00   0.50    5.00    --  -78.00 -67.00-139.24  184
102  ω   -151.00 -56.00   0.50    5.00    --  -78.00 -75.00 -74.35  190
103  ω   -151.00 -57.00   0.50    5.00    --  -78.00 -72.00   0.54  188
104  ω   -151.00 -56.00   0.50    5.00    --  -78.00 -74.00 146.80  190
105  ω   -154.00 -59.00   0.50    5.00    --  -82.00 -76.00 -28.29  190
106  ω   -154.00 -59.00   0.50    5.00    --  -82.00 -76.00-157.16  190
107  ω   -154.00 -60.00   0.50    5.00    --  -82.00 -75.00  25.24  188
108  ω   -154.00 -60.00   0.50    5.00    --  -82.00 -74.00  -9.28  188
109  ω   -154.00 -61.00   0.50    5.00    --  -82.00 -72.00  30.60  186
110  ω   -159.00 -63.00   0.50    5.00    --  -86.25 -78.00 -69.20  192
111  ω   -159.00 -66.00   0.50    5.00    --  -86.25 -70.00 -50.78  186
112  ω   -159.00 -64.00   0.50    5.00    --  -86.25 -76.00 -97.94  190
113  ω   -159.00 -65.00   0.50    5.00    --  -86.25 -74.00 -54.86  188
114  ω   -159.00 -66.00   0.50    5.00    --  -86.25 -71.00 102.58  186
115  ω   -159.00 -66.00   0.50    5.00    --  -86.25 -70.00  70.79  186
116  ω   -159.00 -64.00   0.50    5.00    --  -86.25 -75.00 -82.56  190
117  ω   -159.00 -62.00   0.50    5.00    --  -86.25 -79.00-160.04  194
118  ω   -159.00 -68.00   0.50    5.00    --  -86.25 -65.00 -10.40  182
119  ω   -159.00 -68.00   0.50    5.00    --  -86.25 -66.00 114.62  182
120  ω   -159.00 -64.00   0.50    5.00    --  -86.25 -76.00  96.19  190
121  ω   -159.00 -63.00   0.50    5.00    --  -86.25 -77.00  60.00  192
122  ω   -159.00 -63.00   0.50    5.00    --  -86.25 -77.00 120.00  192
123  ω   -159.00 -65.00   0.50    5.00    --  -86.25 -74.00 171.14  188
124  ω   -159.00 -65.00   0.50    5.00    --  -86.25 -73.00 147.58  188
125  ω   -159.00 -67.00   0.50    5.00    --  -86.25 -69.00  13.53  184
126  ω   -159.00 -64.00   0.50    5.00    --  -86.25 -75.00-139.49  190
127  ω   -159.00 -65.00   0.50    5.00    --  -86.25 -74.00-119.55  188
128  ω   -159.00 -65.00   0.50    5.00    --  -86.25 -73.00-179.49  188
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1020013000
_diffrn_orient_matrix_UB_12      0.1058741000
_diffrn_orient_matrix_UB_13      0.0348603000
_diffrn_orient_matrix_UB_21      -0.0095699000
_diffrn_orient_matrix_UB_22      -0.0560682000
_diffrn_orient_matrix_UB_23      0.0803378000
_diffrn_orient_matrix_UB_31      0.1264327000
_diffrn_orient_matrix_UB_32      0.0978259000
_diffrn_orient_matrix_UB_33      0.0668682000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            92741
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.468
_diffrn_reflns_theta_min         3.161
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69144
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.057
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         6042
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1485P)²+0.5444P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2427
_refine_ls_wR_factor_ref         0.2540
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5063
_reflns_number_total             6042
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07013k2.cif
_cod_data_source_block           mf63_4th
_cod_depositor_comments
'Adding full bibliography for 7127545--7127552.cif.'
_cod_database_code               7127550
_shelx_shelxl_version_number     2018/3
_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.
;
_diffrn_oxdiff_digest_frames
;
01f111939387de07d1598b7898e672326e173861321
;
_diffrn_oxdiff_digest_hkl
;
01a3226f3cb49845e2a8c84e3888c5a9d26cb9
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C21A-O1
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C35C) = Uanis(C36C) = Uanis(C37C) = Uanis(C38C) = Uanis(C39C) =
Uanis(C40C)
Uanis(C24A) = Uanis(C23A)
Uanis(C24C) = Uanis(C23C)
4. Others
 1*[Sof(C23)+Sof(H23)+Sof(C24)+Sof(H24)+Sof(C25)+Sof(H25)+Sof(C26)+Sof(H26)+
 Sof(C27)+Sof(H27)+Sof(C22)]+1*[Sof(C23B)+Sof(H23B)+Sof(C22B)+Sof(C27B)+
 Sof(H27B)+Sof(C26B)+Sof(H26B)+Sof(C25B)+Sof(H25B)+Sof(C24B)+Sof(H24B)]+1*
 [Sof(C22A)+Sof(C27A)+Sof(H27A)+Sof(C26A)+Sof(H26A)+Sof(C25A)+Sof(H25A)+
 Sof(C24A)+Sof(H24A)+Sof(C23A)+Sof(H23A)]+1*[Sof(C22C)+Sof(H22C)+Sof(C23C)+
 Sof(H23C)+Sof(C24C)+Sof(C25C)+Sof(H25C)+Sof(C26C)+Sof(H26C)+Sof(C27C)+
 Sof(H27C)]=1 with esd of 0.001
 1*[Sof(C40)+Sof(H40)+Sof(C35)+Sof(C36)+Sof(H36)+Sof(C37)+Sof(H37)+Sof(C38)+
 Sof(H38)+Sof(C39)+Sof(H39)]+1*[Sof(C36A)+Sof(H36A)+Sof(C35A)+Sof(C40A)+
 Sof(H40A)+Sof(C39A)+Sof(H39A)+Sof(C38A)+Sof(H38A)+Sof(C37A)+Sof(H37A)]+1*
 [Sof(C36B)+Sof(H36B)+Sof(C35B)+Sof(C40B)+Sof(H40B)+Sof(C39B)+Sof(H39B)+
 Sof(C38B)+Sof(H38B)+Sof(C37B)+Sof(H37B)]+1*[Sof(C38C)+Sof(H38C)+Sof(C39C)+
 Sof(H39C)+Sof(C40C)+Sof(H40C)+Sof(C35C)+Sof(C36C)+Sof(H36C)+Sof(C37C)+
 Sof(H37C)]=1 with esd of 0.001
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=
 Sof(C27)=Sof(H27)=Sof(C22)=FVAR(1)
 Sof(C23B)=Sof(H23B)=Sof(C22B)=Sof(C27B)=Sof(H27B)=Sof(C26B)=Sof(H26B)=
 Sof(C25B)=Sof(H25B)=Sof(C24B)=Sof(H24B)=FVAR(2)
 Sof(C34A)=Sof(H34C)=Sof(H34D)=1-FVAR(3)
 Sof(C34)=Sof(H34A)=Sof(H34B)=FVAR(3)
 Sof(C40)=Sof(H40)=Sof(C35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=Sof(C38)=
 Sof(H38)=Sof(C39)=Sof(H39)=FVAR(4)
 Sof(C21A)=Sof(H21C)=Sof(H21D)=1-FVAR(5)
 Sof(C21)=Sof(H21A)=Sof(H21B)=FVAR(5)
 Sof(C22A)=Sof(C27A)=Sof(H27A)=Sof(C26A)=Sof(H26A)=Sof(C25A)=Sof(H25A)=
 Sof(C24A)=Sof(H24A)=Sof(C23A)=Sof(H23A)=FVAR(6)
 Sof(C36A)=Sof(H36A)=Sof(C35A)=Sof(C40A)=Sof(H40A)=Sof(C39A)=Sof(H39A)=
 Sof(C38A)=Sof(H38A)=Sof(C37A)=Sof(H37A)=FVAR(7)
 Sof(C36B)=Sof(H36B)=Sof(C35B)=Sof(C40B)=Sof(H40B)=Sof(C39B)=Sof(H39B)=
 Sof(C38B)=Sof(H38B)=Sof(C37B)=Sof(H37B)=FVAR(8)
 Sof(C22C)=Sof(H22C)=Sof(C23C)=Sof(H23C)=Sof(C24C)=Sof(C25C)=Sof(H25C)=
 Sof(C26C)=Sof(H26C)=Sof(C27C)=Sof(H27C)=FVAR(9)
 Sof(C38C)=Sof(H38C)=Sof(C39C)=Sof(H39C)=Sof(C40C)=Sof(H40C)=Sof(C35C)=
 Sof(C36C)=Sof(H36C)=Sof(C37C)=Sof(H37C)=FVAR(10)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C21A(H21C,H21D), C34(H34A,H34B), C34A(H34C,H34D)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C16(H16), C17(H17), C18(H18), C20(H20), C27A(H27A), C26A(H26A), C25A(H25A),
 C24A(H24A), C23A(H23A), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27),
 C29(H29), C31(H31), C32(H32), C33(H33), C36A(H36A), C40A(H40A), C39A(H39A),
 C38A(H38A), C37A(H37A), C40(H40), C36(H36), C37(H37), C38(H38), C39(H39),
 C23B(H23B), C27B(H27B), C26B(H26B), C25B(H25B), C24B(H24B), C22C(H22C),
 C23C(H23C), C25C(H25C), C26C(H26C), C27C(H27C), C36B(H36B), C40B(H40B),
 C39B(H39B), C38B(H38B), C37B(H37B), C38C(H38C), C39C(H39C), C40C(H40C),
 C36C(H36C), C37C(H37C)
5.c Fitted hexagon refined as free rotating group:
 C22A(C27A,C26A,C25A,C24A,C23A), C23(C24,C25,C26,C27,C22), C36A(C35A,C40A,C39A,
 C38A,C37A), C40(C35,C36,C37,C38,C39), C23B(C22B,C27B,C26B,C25B,C24B),
 C22C(C23C,C24C,C25C,C26C,C27C), C36B(C35B,C40B,C39B,C38B,C37B), C38C(C39C,C40C,
 C35C,C36C,C37C)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.519
_oxdiff_exptl_absorpt_empirical_full_min 0.720
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.1777(2) 0.4478(2) 0.16659(17) 0.0893(6) Uani 1 1 d D . . . .
O2 O 0.3106(2) 0.7622(2) 0.83133(15) 0.0876(6) Uani 1 1 d . . . . .
C1 C 0.2516(2) 0.3356(2) 0.50211(17) 0.0531(5) Uani 1 1 d . . . . .
C2 C 0.1567(2) 0.2179(2) 0.43512(17) 0.0526(5) Uani 1 1 d . . . . .
C3 C 0.0380(2) 0.2063(2) 0.36166(18) 0.0578(6) Uani 1 1 d . . . . .
H3 H 0.013120 0.280949 0.341648 0.069 Uiso 1 1 calc R . . . .
C4 C -0.0428(3) 0.0850(2) 0.31839(19) 0.0618(6) Uani 1 1 d . . . . .
H4 H -0.124245 0.077083 0.268877 0.074 Uiso 1 1 calc R . . . .
C5 C -0.0071(3) -0.0251(3) 0.34593(19) 0.0671(6) Uani 1 1 d . . . . .
H5 H -0.063964 -0.107681 0.314911 0.081 Uiso 1 1 calc R . . . .
C6 C 0.1103(3) -0.0163(2) 0.41804(18) 0.0641(6) Uani 1 1 d . . . . .
H6 H 0.135423 -0.092108 0.436565 0.077 Uiso 1 1 calc R . . . .
C7 C 0.1906(2) 0.1058(2) 0.46282(17) 0.0544(5) Uani 1 1 d . . . . .
C8 C 0.3131(2) 0.1453(2) 0.54444(17) 0.0551(5) Uani 1 1 d . . . . .
C9 C 0.3921(3) 0.0682(2) 0.59075(19) 0.0675(6) Uani 1 1 d . . . . .
H9 H 0.366893 -0.025135 0.573078 0.081 Uiso 1 1 calc R . . . .
C10 C 0.5091(3) 0.1300(3) 0.6637(2) 0.0721(7) Uani 1 1 d . . . . .
H10 H 0.564791 0.078529 0.696498 0.087 Uiso 1 1 calc R . . . .
C11 C 0.5454(3) 0.2667(2) 0.68914(19) 0.0653(6) Uani 1 1 d . . . . .
H11 H 0.626666 0.307250 0.738545 0.078 Uiso 1 1 calc R . . . .
C12 C 0.4655(2) 0.3442(2) 0.64396(18) 0.0589(6) Uani 1 1 d . . . . .
H12 H 0.490896 0.437714 0.662526 0.071 Uiso 1 1 calc R . . . .
C13 C 0.3467(2) 0.2842(2) 0.57045(17) 0.0531(5) Uani 1 1 d . . . . .
C14 C 0.2510(2) 0.4640(2) 0.50145(18) 0.0555(6) Uani 1 1 d . . . . .
C15 C 0.1771(2) 0.5003(2) 0.41781(19) 0.0574(6) Uani 1 1 d . . . . .
C16 C 0.0757(2) 0.5944(2) 0.4284(2) 0.0614(6) Uani 1 1 d . . . . .
H16 H 0.052992 0.633760 0.488741 0.074 Uiso 1 1 calc R . . . .
C17 C 0.0090(2) 0.6298(2) 0.3512(2) 0.0678(7) Uani 1 1 d . . . . .
H17 H -0.062204 0.690944 0.358505 0.081 Uiso 1 1 calc R . . . .
C18 C 0.0432(3) 0.5789(3) 0.2642(2) 0.0703(7) Uani 1 1 d . . . . .
H18 H -0.003214 0.604736 0.211811 0.084 Uiso 1 1 calc R . . . .
C19 C 0.1481(3) 0.4876(3) 0.2538(2) 0.0671(7) Uani 1 1 d . . . . .
C20 C 0.2120(2) 0.4473(2) 0.32996(19) 0.0626(6) Uani 1 1 d . . . . .
H20 H 0.280007 0.382937 0.321864 0.075 Uiso 1 1 calc R . . . .
C21 C 0.2773(4) 0.3594(4) 0.1486(3) 0.0715(10) Uani 0.806(7) 1 d . . P A 1
H21A H 0.243384 0.270253 0.147288 0.086 Uiso 0.806(7) 1 calc R . P A 1
H21B H 0.365407 0.391120 0.199046 0.086 Uiso 0.806(7) 1 calc R . P A 1
C21A C 0.1606(12) 0.4368(14) 0.0847(8) 0.060(4) Uani 0.194(7) 1 d D . P A 2
H21C H 0.165209 0.530097 0.084071 0.072 Uiso 0.194(7) 1 calc R . P A 2
H21D H 0.060924 0.400720 0.055805 0.072 Uiso 0.194(7) 1 calc R . P A 2
C22A C 0.2385(10) 0.3639(10) 0.0151(6) 0.059(4) Uani 0.208(6) 1 d . . P A 2
C27A C 0.3351(11) 0.2741(11) 0.0333(6) 0.066(4) Uani 0.208(6) 1 d G . P A 2
H27A H 0.354812 0.261773 0.093765 0.079 Uiso 0.208(6) 1 calc R . P A 2
C26A C 0.4027(10) 0.2023(11) -0.0371(8) 0.079(4) Uani 0.208(6) 1 d G . P A 2
H26A H 0.468686 0.140943 -0.024634 0.095 Uiso 0.208(6) 1 calc R . P A 2
C25A C 0.3738(12) 0.2203(11) -0.1256(7) 0.068(4) Uani 0.208(6) 1 d G . P A 2
H25A H 0.420064 0.171272 -0.173678 0.081 Uiso 0.208(6) 1 calc R . P A 2
C24A C 0.2773(12) 0.3101(12) -0.1438(5) 0.065(3) Uani 0.208(6) 1 d G . P A 2
H24A H 0.257569 0.322432 -0.204323 0.078 Uiso 0.208(6) 1 calc R . P A 2
C23A C 0.2097(10) 0.3819(10) -0.0735(7) 0.065(3) Uani 0.208(6) 1 d G . P A 2
H23A H 0.143694 0.443264 -0.085925 0.078 Uiso 0.208(6) 1 calc R . P A 2
C23 C 0.4079(8) 0.4225(17) 0.0436(9) 0.096(5) Uani 0.288(10) 1 d . . P A 1
H23 H 0.472279 0.485952 0.095679 0.115 Uiso 0.288(10) 1 calc R . P A 1
C24 C 0.4192(10) 0.402(2) -0.0496(11) 0.157(12) Uani 0.288(10) 1 d G . P A 1
H24 H 0.491350 0.450603 -0.061266 0.188 Uiso 0.288(10) 1 calc R . P A 1
C25 C 0.3249(18) 0.3087(18) -0.1258(8) 0.136(13) Uani 0.288(10) 1 d G . P A 1
H25 H 0.332673 0.294390 -0.189467 0.163 Uiso 0.288(10) 1 calc R . P A 1
C26 C 0.219(2) 0.2369(13) -0.1087(7) 0.139(10) Uani 0.288(10) 1 d G . P A 1
H26 H 0.154924 0.173525 -0.160724 0.167 Uiso 0.288(10) 1 calc R . P A 1
C27 C 0.2080(17) 0.2579(10) -0.0154(8) 0.086(5) Uani 0.288(10) 1 d G . P A 1
H27 H 0.135851 0.208872 -0.003780 0.103 Uiso 0.288(10) 1 calc R . P A 1
C22 C 0.3023(11) 0.3507(11) 0.0607(7) 0.057(4) Uani 0.288(10) 1 d G . P A 1
C28 C 0.3245(2) 0.5813(2) 0.58477(19) 0.0573(6) Uani 1 1 d . . . . .
C29 C 0.2881(2) 0.6129(2) 0.67239(19) 0.0602(6) Uani 1 1 d . . . . .
H29 H 0.220201 0.555490 0.680800 0.072 Uiso 1 1 calc R . . . .
C30 C 0.3494(2) 0.7268(2) 0.7476(2) 0.0638(6) Uani 1 1 d . . . . .
C31 C 0.4544(2) 0.8095(2) 0.7370(2) 0.0678(7) Uani 1 1 d . . . . .
H31 H 0.499604 0.886261 0.788896 0.081 Uiso 1 1 calc R . . . .
C32 C 0.4901(2) 0.7764(2) 0.6496(2) 0.0667(7) Uani 1 1 d . . . . .
H32 H 0.560838 0.831472 0.641708 0.080 Uiso 1 1 calc R . . . .
C33 C 0.4257(2) 0.6656(2) 0.5735(2) 0.0632(6) Uani 1 1 d . . . . .
H33 H 0.450042 0.646508 0.513488 0.076 Uiso 1 1 calc R . . . .
C34 C 0.3429(6) 0.8583(6) 0.9148(4) 0.0602(17) Uani 0.418(6) 1 d . . P B 1
H34A H 0.329247 0.944889 0.903470 0.072 Uiso 0.418(6) 1 calc R . P B 1
H34B H 0.444911 0.858170 0.942228 0.072 Uiso 0.418(6) 1 calc R . P B 1
C34A C 0.2115(5) 0.6984(5) 0.8475(4) 0.0703(14) Uani 0.582(6) 1 d . . P B 2
H34C H 0.233822 0.604885 0.840361 0.084 Uiso 0.582(6) 1 calc R . P B 2
H34D H 0.120737 0.696562 0.802444 0.084 Uiso 0.582(6) 1 calc R . P B 2
C36A C 0.1956(10) 0.6987(9) 1.0098(7) 0.084(4) Uani 0.347(10) 1 d . . P B 2
H36A H 0.198401 0.604060 0.984750 0.101 Uiso 0.347(10) 1 calc R . P B 2
C35A C 0.2025(13) 0.7763(10) 0.9524(5) 0.109(10) Uani 0.347(10) 1 d G . P B 2
C40A C 0.1985(19) 0.9147(10) 0.9890(7) 0.136(8) Uani 0.347(10) 1 d G . P B 2
H40A H 0.203163 0.967785 0.949765 0.163 Uiso 0.347(10) 1 calc R . P B 2
C39A C 0.188(2) 0.9755(9) 1.0830(8) 0.152(9) Uani 0.347(10) 1 d G . P B 2
H39A H 0.184764 1.070106 1.107981 0.182 Uiso 0.347(10) 1 calc R . P B 2
C38A C 0.1807(13) 0.8979(13) 1.1403(4) 0.115(9) Uani 0.347(10) 1 d G . P B 2
H38A H 0.173184 0.939406 1.204583 0.139 Uiso 0.347(10) 1 calc R . P B 2
C37A C 0.1847(9) 0.7594(13) 1.1037(6) 0.111(6) Uani 0.347(10) 1 d G . P B 2
H37A H 0.180002 0.706383 1.142968 0.134 Uiso 0.347(10) 1 calc R . P B 2
C40 C 0.1726(7) 0.7463(5) 0.9784(4) 0.080(5) Uani 0.308(7) 1 d . . P B 1
H40 H 0.160354 0.669271 0.922550 0.096 Uiso 0.308(7) 1 calc R . P B 1
C35 C 0.2636(6) 0.8556(5) 0.9904(4) 0.0423(18) Uani 0.308(7) 1 d G . P B 1
C36 C 0.2816(6) 0.9683(4) 1.0722(4) 0.0499(19) Uani 0.308(7) 1 d G . P B 1
H36 H 0.343734 1.043024 1.080434 0.060 Uiso 0.308(7) 1 calc R . P B 1
C37 C 0.2085(8) 0.9717(6) 1.1420(4) 0.056(3) Uani 0.308(7) 1 d G . P B 1
H37 H 0.220822 1.048682 1.197932 0.068 Uiso 0.308(7) 1 calc R . P B 1
C38 C 0.1176(8) 0.8623(7) 1.1300(4) 0.065(3) Uani 0.308(7) 1 d G . P B 1
H38 H 0.067675 0.864635 1.177739 0.078 Uiso 0.308(7) 1 calc R . P B 1
C39 C 0.0996(7) 0.7496(6) 1.0482(5) 0.071(3) Uani 0.308(7) 1 d G . P B 1
H39 H 0.037440 0.674929 1.040049 0.085 Uiso 0.308(7) 1 calc R . P B 1
C23B C 0.3012(9) 0.4319(6) 0.0024(4) 0.085(3) Uani 0.351(6) 1 d . . P C 3
H23B H 0.297535 0.520798 0.043516 0.101 Uiso 0.351(6) 1 calc R . P C 3
C22B C 0.2864(9) 0.3239(7) 0.0337(4) 0.051(3) Uani 0.351(6) 1 d G . P C 3
C27B C 0.2918(7) 0.1938(6) -0.0265(5) 0.073(2) Uani 0.351(6) 1 d G . P C 3
H27B H 0.281707 0.120061 -0.005087 0.088 Uiso 0.351(6) 1 calc R . P C 3
C26B C 0.3119(8) 0.1716(7) -0.1180(5) 0.083(3) Uani 0.351(6) 1 d G . P C 3
H26B H 0.315512 0.082704 -0.159105 0.099 Uiso 0.351(6) 1 calc R . P C 3
C25B C 0.3266(9) 0.2796(9) -0.1493(4) 0.104(7) Uani 0.351(6) 1 d G . P C 3
H25B H 0.340330 0.264391 -0.211813 0.124 Uiso 0.351(6) 1 calc R . P C 3
C24B C 0.3213(9) 0.4097(8) -0.0891(5) 0.090(3) Uani 0.351(6) 1 d G . P C 3
H24B H 0.331342 0.483439 -0.110505 0.108 Uiso 0.351(6) 1 calc R . P C 3
C22C C 0.1717(10) 0.2525(19) -0.1157(10) 0.054(5) Uani 0.152(9) 1 d . . P D 4
H22C H 0.087930 0.228972 -0.165091 0.065 Uiso 0.152(9) 1 calc R . P D 4
C23C C 0.1634(11) 0.286(3) -0.0207(12) 0.077(8) Uani 0.152(9) 1 d G . P D 4
H23C H 0.073957 0.284516 -0.005297 0.093 Uiso 0.152(9) 1 calc R . P D 4
C24C C 0.2861(15) 0.320(3) 0.0516(9) 0.077(8) Uani 0.152(9) 1 d G . P D 4
C25C C 0.4170(11) 0.321(3) 0.0290(8) 0.076(8) Uani 0.152(9) 1 d G . P D 4
H25C H 0.500782 0.345054 0.078458 0.092 Uiso 0.152(9) 1 calc R . P D 4
C26C C 0.4253(10) 0.288(3) -0.0659(9) 0.104(13) Uani 0.152(9) 1 d G . P D 4
H26C H 0.514758 0.289511 -0.081335 0.125 Uiso 0.152(9) 1 calc R . P D 4
C27C C 0.3027(13) 0.2540(19) -0.1382(7) 0.055(8) Uani 0.152(9) 1 d G . P D 4
H27C H 0.308334 0.231470 -0.203110 0.066 Uiso 0.152(9) 1 calc R . P D 4
C36B C 0.2430(17) 0.7453(12) 1.0322(9) 0.150(16) Uani 0.228(10) 1 d . . P E 3
H36B H 0.297817 0.671064 1.031018 0.180 Uiso 0.228(10) 1 calc R . P E 3
C35B C 0.1890(10) 0.7715(10) 0.9481(7) 0.074(9) Uani 0.228(10) 1 d G . P E 3
C40B C 0.1087(12) 0.8802(11) 0.9498(7) 0.059(4) Uani 0.228(10) 1 d G . P E 3
H40B H 0.071838 0.898040 0.892270 0.071 Uiso 0.228(10) 1 calc R . P E 3
C39B C 0.0825(12) 0.9627(10) 1.0356(9) 0.067(4) Uani 0.228(10) 1 d G . P E 3
H39B H 0.027682 1.036934 1.036789 0.080 Uiso 0.228(10) 1 calc R . P E 3
C38B C 0.1365(15) 0.9365(12) 1.1198(7) 0.077(5) Uani 0.228(10) 1 d G . P E 3
H38B H 0.118592 0.992894 1.178424 0.092 Uiso 0.228(10) 1 calc R . P E 3
C37B C 0.217(2) 0.8278(14) 1.1180(7) 0.134(15) Uani 0.228(10) 1 d G . P E 3
H37B H 0.253660 0.809960 1.175539 0.161 Uiso 0.228(10) 1 calc R . P E 3
C38C C 0.198(2) 0.925(3) 1.1337(15) 0.089(6) Uani 0.117(8) 1 d . . P F 4
H38C H 0.196245 0.970896 1.198523 0.107 Uiso 0.117(8) 1 calc R . P F 4
C39C C 0.319(2) 0.867(3) 1.1111(14) 0.089(6) Uani 0.117(8) 1 d G . P F 4
H39C H 0.400350 0.873291 1.160483 0.107 Uiso 0.117(8) 1 calc R . P F 4
C40C C 0.322(2) 0.800(3) 1.0162(15) 0.089(6) Uani 0.117(8) 1 d G . P F 4
H40C H 0.404675 0.760232 1.000749 0.107 Uiso 0.117(8) 1 calc R . P F 4
C35C C 0.203(2) 0.791(3) 0.9439(13) 0.089(6) Uani 0.117(8) 1 d G . P F 4
C36C C 0.082(2) 0.849(3) 0.9665(18) 0.089(6) Uani 0.117(8) 1 d G . P F 4
H36C H 0.000790 0.842381 0.917092 0.107 Uiso 0.117(8) 1 calc R . P F 4
C37C C 0.0793(19) 0.916(3) 1.061(2) 0.089(6) Uani 0.117(8) 1 d G . P F 4
H37C H -0.003538 0.955441 1.076826 0.107 Uiso 0.117(8) 1 calc R . P F 4
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -3 -3 0.0521
-4 -4 6 0.0754
-1 5 5 0.0522
4 3 2 0.0206
4 -3 5 0.0475
-5 -1 -4 0.0578
2 3 -10 0.0636
-6 0 0 0.0704
0 -6 0 0.0251
0 -5 -5 0.0370
0 0 9 0.0492
-5 -4 5 0.0711
6 2 -6 0.0486
1 7 -2 0.0224
0 -6 6 0.0456
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
C19 O1 C21 119.1(3) . . ?
C21A O1 C19 155.8(6) . . ?
C34 O2 C30 138.4(3) . . ?
C34A O2 C30 123.9(3) . . ?
C2 C1 C13 105.33(17) . . ?
C14 C1 C2 127.3(2) . . ?
C14 C1 C13 127.3(2) . . ?
C3 C2 C1 131.72(19) . . ?
C3 C2 C7 119.0(2) . . ?
C7 C2 C1 108.9(2) . . ?
C4 C3 C2 119.2(2) . . ?
C3 C4 C5 121.1(2) . . ?
C6 C5 C4 120.7(2) . . ?
C5 C6 C7 118.5(2) . . ?
C2 C7 C8 108.6(2) . . ?
C6 C7 C2 121.5(2) . . ?
C6 C7 C8 129.8(2) . . ?
C9 C8 C7 130.0(2) . . ?
C9 C8 C13 121.8(2) . . ?
C13 C8 C7 108.2(2) . . ?
C8 C9 C10 118.6(2) . . ?
C9 C10 C11 120.4(2) . . ?
C12 C11 C10 121.1(3) . . ?
C11 C12 C13 119.4(2) . . ?
C8 C13 C1 108.9(2) . . ?
C12 C13 C1 132.01(19) . . ?
C12 C13 C8 118.7(2) . . ?
C1 C14 C15 123.2(2) . . ?
C1 C14 C28 123.0(2) . . ?
C15 C14 C28 113.84(18) . . ?
C16 C15 C14 120.0(2) . . ?
C20 C15 C14 120.84(19) . . ?
C20 C15 C16 119.1(2) . . ?
C17 C16 C15 120.0(2) . . ?
C18 C17 C16 121.5(2) . . ?
C17 C18 C19 118.9(3) . . ?
O1 C19 C18 114.2(2) . . ?
O1 C19 C20 125.8(2) . . ?
C20 C19 C18 120.0(2) . . ?
C15 C20 C19 120.4(2) . . ?
O1 C21 C22 107.5(5) . . ?
O1 C21A C22A 129.3(10) . . ?
C27A C22A C21A 122.1(8) . . ?
C27A C22A C23A 120.0 . . ?
C23A C22A C21A 117.9(8) . . ?
C26A C27A C22A 120.0 . . ?
C27A C26A C25A 120.0 . . ?
C26A C25A C24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C24A C23A C22A 120.0 . . ?
C24 C23 C22 120.0 . . ?
C25 C24 C23 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C27 120.0 . . ?
C22 C27 C26 120.0 . . ?
C21 C22 C23 127.1(7) . . ?
C21 C22 C27 112.9(7) . . ?
C27 C22 C23 120.0 . . ?
C29 C28 C14 120.90(19) . . ?
C29 C28 C33 119.1(2) . . ?
C33 C28 C14 119.9(2) . . ?
C30 C29 C28 120.8(2) . . ?
O2 C30 C29 121.6(2) . . ?
O2 C30 C31 118.4(3) . . ?
C29 C30 C31 120.0(2) . . ?
C32 C31 C30 118.5(2) . . ?
C33 C32 C31 121.6(2) . . ?
C32 C33 C28 119.9(2) . . ?
O2 C34 C35 118.5(5) . . ?
O2 C34A C35A 105.9(5) . . ?
C35A C36A C37A 120.0 . . ?
C36A C35A C34A 116.1(6) . . ?
C40A C35A C34A 123.9(6) . . ?
C40A C35A C36A 120.0 . . ?
C35A C40A C39A 120.0 . . ?
C38A C39A C40A 120.0 . . ?
C39A C38A C37A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C35 C40 C39 120.0 . . ?
C40 C35 C34 122.0(4) . . ?
C40 C35 C36 120.0 . . ?
C36 C35 C34 118.0(4) . . ?
C37 C36 C35 120.0 . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C27B C22B C23B 120.0 . . ?
C22B C27B C26B 120.0 . . ?
C27B C26B C25B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C25B C24B C23B 120.0 . . ?
C23C C22C C27C 120.0 . . ?
C22C C23C C24C 120.0 . . ?
C23C C24C C25C 120.0 . . ?
C24C C25C C26C 120.0 . . ?
C27C C26C C25C 120.0 . . ?
C26C C27C C22C 120.0 . . ?
C35B C36B C37B 120.0 . . ?
C36B C35B C40B 120.0 . . ?
C39B C40B C35B 120.0 . . ?
C40B C39B C38B 120.0 . . ?
C39B C38B C37B 120.0 . . ?
C38B C37B C36B 120.0 . . ?
C39C C38C C37C 120.0 . . ?
C38C C39C C40C 120.0 . . ?
C35C C40C C39C 120.0 . . ?
C40C C35C C36C 120.0 . . ?
C37C C36C C35C 120.0 . . ?
C36C C37C C38C 120.0 . . ?
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 C19 1.348(3) . ?
O1 C21 1.359(4) . ?
O1 C21A 1.187(10) . ?
O2 C30 1.342(3) . ?
O2 C34 1.313(6) . ?
O2 C34A 1.284(5) . ?
C1 C2 1.480(3) . ?
C1 C13 1.481(3) . ?
C1 C14 1.362(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.401(3) . ?
C3 C4 1.381(4) . ?
C4 C5 1.383(3) . ?
C5 C6 1.381(4) . ?
C6 C7 1.387(3) . ?
C7 C8 1.467(4) . ?
C8 C9 1.379(3) . ?
C8 C13 1.406(3) . ?
C9 C10 1.388(4) . ?
C10 C11 1.390(4) . ?
C11 C12 1.376(3) . ?
C12 C13 1.399(3) . ?
C14 C15 1.486(3) . ?
C14 C28 1.492(3) . ?
C15 C16 1.403(3) . ?
C15 C20 1.386(3) . ?
C16 C17 1.379(4) . ?
C17 C18 1.369(4) . ?
C18 C19 1.409(3) . ?
C19 C20 1.388(4) . ?
C21 C22 1.382(8) . ?
C21A C22A 1.453(13) . ?
C22A C27A 1.3900 . ?
C22A C23A 1.3900 . ?
C27A C26A 1.3900 . ?
C26A C25A 1.3900 . ?
C25A C24A 1.3900 . ?
C24A C23A 1.3900 . ?
C23 C24 1.3900 . ?
C23 C22 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 C22 1.3900 . ?
C28 C29 1.388(3) . ?
C28 C33 1.398(3) . ?
C29 C30 1.382(4) . ?
C30 C31 1.408(3) . ?
C31 C32 1.381(4) . ?
C32 C33 1.376(4) . ?
C34 C35 1.524(7) . ?
C34A C35A 1.559(8) . ?
C36A C35A 1.3900 . ?
C36A C37A 1.3900 . ?
C35A C40A 1.3900 . ?
C40A C39A 1.3900 . ?
C39A C38A 1.3900 . ?
C38A C37A 1.3900 . ?
C40 C35 1.3900 . ?
C40 C39 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C23B C22B 1.3900 . ?
C23B C24B 1.3900 . ?
C22B C27B 1.3900 . ?
C27B C26B 1.3900 . ?
C26B C25B 1.3900 . ?
C25B C24B 1.3900 . ?
C22C C23C 1.3900 . ?
C22C C27C 1.3900 . ?
C23C C24C 1.3900 . ?
C24C C25C 1.3900 . ?
C25C C26C 1.3900 . ?
C26C C27C 1.3900 . ?
C36B C35B 1.3900 . ?
C36B C37B 1.3900 . ?
C35B C40B 1.3900 . ?
C40B C39B 1.3900 . ?
C39B C38B 1.3900 . ?
C38B C37B 1.3900 . ?
C38C C39C 1.3900 . ?
C38C C37C 1.3900 . ?
C39C C40C 1.3900 . ?
C40C C35C 1.3900 . ?
C35C C36C 1.3900 . ?
C36C C37C 1.3900 . ?
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
-4.0861 -3.0759 -2.7284 -0.0040 -0.0076 -1.0000
-4.3261 -4.4616 6.4780 0.1947 0.8120 -0.5502
-1.4934 4.5345 4.8491 0.8015 0.1496 0.5790
4.2965 3.3642 1.8588 -0.0173 -0.0804 0.9966
4.4477 -2.5613 5.2033 -0.5435 0.5191 0.6597
-4.5740 -1.3467 -3.7941 0.1917 -0.1855 -0.9638
2.1399 3.0407 -9.6844 -0.2339 -0.9690 -0.0796
-6.1685 -0.3412 0.3835 0.6064 0.1090 -0.7876
-0.3919 -6.4946 0.3235 -0.6364 0.3939 -0.6633
-0.0568 -4.5307 -4.6604 -0.6364 -0.1198 -0.7620
0.2508 -0.2824 9.1088 0.2621 0.7452 0.6132
-4.9568 -4.1056 4.8996 0.2417 0.6713 -0.7007
5.7539 1.9182 -5.5581 -0.5776 -0.6091 0.5435
1.0411 6.6135 -1.6032 0.5381 -0.5096 0.6714
0.0105 -6.4312 6.2047 -0.4657 0.8590 -0.2129
