# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_a23091303a0377
_database_code_depnum_ccdc_archive 'CCDC 2369613'
loop_
_audit_author_name
_audit_author_address
cl-s
;Sun Yat sen University
China
;
_audit_update_record             
;
2024-07-10 deposited with the CCDC.	2025-02-28 downloaded from the CCDC.
;
_audit_creation_date             2023-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 Cl N2 O3'
_chemical_formula_sum            'C20 H17 Cl N2 O3'
_chemical_formula_weight         368.80
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H17ClN2O3
_chemical_oxdiff_usercomment     Cl1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   5.872(3)
_cell_length_b                   7.735(3)
_cell_length_c                   20.137(3)
_cell_angle_alpha                98.57(2)
_cell_angle_beta                 97.62(2)
_cell_angle_gamma                91.31(3)
_cell_volume                     895.6(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1296
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      75.8680
_cell_measurement_theta_min      4.4838
_shelx_estimated_absorpt_T_max   0.921
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    2.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25218
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        65.079
_diffrn_reflns_theta_max         65.079
_diffrn_reflns_theta_min         4.484
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -47.00 -13.00   1.00    1.50    --  -40.69 125.00 120.00   34
  2  ω   -112.00 -25.00   1.00    1.50    --  -40.69 -38.00-120.00   87
  3  ω   -113.00 -27.00   1.00    1.50    --  -40.69 -38.00 -30.00   86
  4  ω    -75.00  -7.00   1.00    1.50    --  -40.69 125.00  30.00   68
  5  ω     46.00  92.00   1.00    1.50    --   40.69-125.00 -60.00   46
  6  ω    108.00 156.00   1.00    6.00    --  104.75 125.00 150.00   48
  7  ω     46.00  78.00   1.00    6.00    --  104.75-125.00-120.00   32
  8  ω     32.00 132.00   1.00    6.00    --  104.75 -77.00  60.00  100
  9  ω     95.00 125.00   1.00    6.00    --  104.75 -30.00  30.00   30
 10  ω     44.00  73.00   1.00    6.00    --  104.75 -30.00  30.00   29
 11  ω     84.00 111.00   1.00    6.00    --  104.75-125.00   0.00   27
 12  ω     82.00 113.00   1.00    6.00    --  104.75-125.00-120.00   31
 13  ω     64.00 175.00   1.00    6.00    --  104.75  15.00-120.00  111
 14  ω     37.00  64.00   1.00    6.00    --  104.75-125.00   0.00   27
 15  ω     44.00 113.00   1.00    6.00    --  104.75-125.00  30.00   69
 16  ω    112.00 178.00   1.00    6.00    --  104.75 102.00  59.00   66
 17  ω     85.00 174.00   1.00    6.00    --  104.75  61.00 120.00   89
 18  ω    141.00 168.00   1.00    6.00    --  104.75  77.00-180.00   27
 19  ω     41.00 119.00   1.00    6.00    --  104.75-133.00 -62.78   78
 20  ω      3.00  28.00   1.00    2.00    --   38.00  89.00-113.55   25
 21  ω      4.00  30.00   1.00    2.00    --   38.00  86.00  -9.87   26
 22  ω    -57.00  35.00   1.00    2.00    --  -42.19  19.00 -30.00   92
 23  ω   -110.00 -54.00   1.00    2.00    --  -42.19 -57.00 150.00   56
 24  ω    -44.00 -17.00   1.00    2.00    --  -42.19 -57.00 150.00   27
 25  ω     14.00  39.00   1.00    2.00    --   46.00  78.00  87.49   25
 26  ω     14.00  39.00   1.00    2.00    --   46.00  81.00 139.67   25
 27  ω     32.00  66.00   1.00    2.00    --   58.00  60.00 -11.31   34
 28  ω     29.00  58.00   1.00    2.00    --   58.00  66.00-126.98   29
 29  ω     28.00  63.00   1.00    2.00    --   58.00  70.00 164.56   35
 30  ω     28.00  53.00   1.00    2.00    --   58.00  71.00 -86.67   25
 31  ω     33.00  72.00   1.00    2.00    --   62.00  71.00  18.59   39
 32  ω     38.00  64.00   1.00    2.00    --   66.00  64.00 135.04   26
 33  ω     42.00  82.00   1.00    2.00    --   70.00  69.00 -75.21   40
 34  ω     40.00  68.00   1.00    2.00    --   70.00  71.00 -13.26   28
 35  ω     42.00  75.00   1.00    2.00    --   70.00  70.00  68.01   33
 36  ω     50.00  81.00   1.00    8.00    --   78.00  61.00 159.15   31
 37  ω     54.00  80.00   1.00    8.00    --   78.00  47.00-100.84   26
 38  ω    114.00 147.00   1.00    8.00    --   90.00  69.00 150.98   33
 39  ω     64.00  92.00   1.00    8.00    --   90.00  69.00 150.98   28
 40  ω     78.00 122.00   1.00    8.00    --  104.75  61.00 -60.00   44
 41  ω     77.00 139.00   1.00    8.00    --  104.75  62.00  60.76   62
 42  ω     77.00 103.00   1.00    8.00    --  104.75  61.00-150.00   26
 43  ω    132.00 161.00   1.00    8.00    --  104.75  61.00 -30.00   29
 44  ω     78.00 116.00   1.00    8.00    --  104.75  61.00 -30.00   38
 45  ω     78.00 104.00   1.00    8.00    --  104.75  61.00-180.00   26
 46  ω     77.00 151.00   1.00    8.00    --  104.75  61.00  30.00   74
 47  ω    135.00 171.00   1.00    8.00    --  104.75  61.00   0.00   36
 48  ω     77.00 111.00   1.00    8.00    --  104.75  61.00   0.00   34
 49  ω     77.00 123.00   1.00    8.00    --  104.75  61.00  90.00   46
 50  ω    128.00 173.00   1.00    8.00    --  104.75  61.00 -90.00   45
 51  ω     81.00 121.00   1.00    8.00    --  104.75  61.00 -90.00   40
 52  ω     77.00 103.00   1.00    8.00    --  104.75  61.00-120.00   26
 53  ω    133.00 172.00   1.00    8.00    --  104.75  61.00 -60.00   39
 54  ω     57.00  83.00   1.00    8.00    --   82.00  69.00 -72.09   26
 55  ω     52.00  81.00   1.00    8.00    --   82.00  71.00 113.04   29
 56  ω    129.00 154.00   1.00    8.00    --   82.00  71.00 113.04   25
 57  ω     62.00  88.00   1.00    8.00    --   90.00  67.00 -51.12   26
 58  ω     67.00  93.00   1.00    8.00    --   90.00  53.00-149.21   26
 59  ω     58.00  84.00   1.00    8.00    --   82.00  66.00-115.08   26
 60  ω      3.00  28.00   1.00    3.00    --  -42.19  57.00-120.00   25
 61  ω     14.00  39.00   1.00    3.00    --   46.00  80.00-169.67   25
 62  ω     42.00  68.00   1.00    3.00    --   62.00  71.00 -94.20   26
 63  ω     63.00  89.00   1.00   12.00    --   86.00  48.00  64.81   26
 64  ω     66.00  92.00   1.00   12.00    --   94.00  64.00  -7.95   26
 65  ω     89.00 136.00   1.00   12.00    --  104.75 -77.00   0.00   47
 66  ω     77.00 103.00   1.00   12.00    --  104.75  61.00 111.92   26
 67  ω     93.00 119.00   1.00   12.00    --  104.75  45.00-150.00   26
 68  ω     92.00 118.00   1.00   12.00    --  104.75  45.00 -90.00   26
 69  ω     80.00 106.00   1.00   12.00    --  104.75  61.00 120.00   26
 70  ω     86.00 112.00   1.00   12.00    --  104.75  45.00-180.00   26
 71  ω     23.00  49.00   1.00    4.00    --   50.00  70.00 150.79   26
 72  ω     34.00  60.00   1.00    4.00    --   62.00  71.00-119.78   26
 73  ω     45.00  71.00   1.00    4.00    --   70.00  64.00-162.18   26
 74  ω     44.00  70.00   1.00    4.00    --   74.00  71.00 -98.02   26
 75  ω     55.00  81.00   1.00   16.00    --   82.00  69.00-152.36   26
 76  ω     64.00  90.00   1.00   16.00    --   90.00  55.00-157.09   26
 77  ω     78.00 104.00   1.00   16.00    --  106.00  68.00 130.52   26
 78  ω     81.00 107.00   1.00   16.00    --  106.00  66.00-140.21   26
 79  ω     84.00 109.00   1.00   16.00    --  111.00-111.00 -60.00   25
 80  ω    125.00 163.00   1.00   16.00    --  111.00  61.00-180.00   38
 81  ω    110.00 146.00   1.00   16.00    --  111.00 111.00  30.00   36
 82  ω     54.00  81.00   1.00   16.00    --  111.00-111.00 -60.00   27
 83  ω     44.00  71.00   1.00   16.00    --  111.00 -77.00   0.00   27
 84  ω     61.00  93.00   1.00   16.00    --  111.00 178.00 -60.00   32
 85  ω    146.00 172.00   1.00   16.00    --  111.00  30.00   0.00   26
 86  ω     87.00 122.00   1.00   16.00    --  111.00  30.00   0.00   35
 87  ω     77.00 109.00   1.00   16.00    --  111.00-111.00 -90.00   32
 88  ω    127.00 178.00   1.00   16.00    --  111.00  61.00-120.00   51
 89  ω     80.00 108.00   1.00   16.00    --  111.00-111.00  60.00   28
 90  ω     92.00 124.00   1.00   16.00    --  111.00  45.00-150.00   32
 91  ω    132.00 177.00   1.00   16.00    --  111.00  45.00-150.00   45
 92  ω    120.00 155.00   1.00   16.00    --  111.00 111.00   0.00   35
 93  ω     84.00 115.00   1.00   16.00    --  111.00  61.00-120.00   31
 94  ω    117.00 145.00   1.00   16.00    --  111.00 111.00  90.00   28
 95  ω    149.00 175.00   1.00   16.00    --  111.00 111.00  90.00   26
 96  ω     71.00 106.00   1.00   16.00    --  111.00-111.00-180.00   35
 97  ω     74.00 109.00   1.00   16.00    --  111.00-111.00  90.00   35
 98  ω    110.00 142.00   1.00   16.00    --  111.00 -77.00   0.00   32
 99  ω     40.00  66.00   1.00   16.00    --  111.00-111.00-120.00   26
100  ω     84.00 109.00   1.00   16.00    --  111.00-111.00-120.00   25
101  ω     71.00 110.00   1.00   16.00    --  111.00 -45.00  60.00   39
102  ω     90.00 129.00   1.00   16.00    --  111.00  61.00   0.00   39
103  ω    144.00 170.00   1.00   16.00    --  111.00  61.00 -90.00   26
104  ω    103.00 159.00   1.00   16.00    --  111.00  77.00  90.00   56
105  ω     52.00 101.00   1.00   16.00    --  111.00-102.00 -43.00   49
106  ω    123.00 168.00   1.00   16.00    --  111.00 111.00 -60.00   45
107  ω     87.00 116.00   1.00   16.00    --  111.00  61.00 150.00   29
108  ω    130.00 168.00   1.00   16.00    --  111.00  61.00 150.00   38
109  ω     83.00 115.00   1.00   16.00    --  111.00  61.00 -90.00   32
110  ω     85.00 111.00   1.00   16.00    --  111.00  61.00 -60.00   26
111  ω    134.00 160.00   1.00   16.00    --  111.00  61.00 -60.00   26
112  ω     87.00 113.00   1.00   16.00    --  111.00  61.00  30.00   26
113  ω     76.00 125.00   1.00   16.00    --  111.00 -45.00 -30.00   49
114  ω     89.00 127.00   1.00   16.00    --  111.00  45.00  90.00   38
115  ω     91.00 117.00   1.00   16.00    --  111.00  45.00 150.00   26
116  ω     86.00 112.00   1.00   16.00    --  111.00  61.00-180.00   26
117  ω    129.00 174.00   1.00   16.00    --  111.00  77.00 120.00   45
118  ω    115.00 142.00   1.00   16.00    --  111.00 178.00 -60.00   27
119  ω    -44.00 129.00   1.00    4.00    --   42.19   0.00   0.00  173
120  ω    -44.00 129.00   1.00    4.00    --   42.19   0.00  30.00  173
121  ω    -44.00 125.00   1.00    4.00    --   42.19   0.00  60.00  169
122  ω    -44.00 129.00   1.00    4.00    --   42.19   0.00-180.00  173
123  ω    -44.00 129.00   1.00    4.00    --   42.19   0.00-150.00  173
124  ω    -44.00 129.00   1.00    4.00    --   42.19   0.00-120.00  173
125  ω    -44.00 129.00   1.00    4.00    --   42.19   0.00 -90.00  173
126  ω    -44.00 129.00   1.00    4.00    --   42.19   0.00 -60.00  173
127  ω    -44.00 129.00   1.00    4.00    --   42.19   0.00 -30.00  173
128  ω     20.00 122.00   1.00    4.00    --   50.00  70.00 150.79  102
129  ω     32.00  79.00   1.00    4.00    --   62.00  71.00-119.78   47
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0246811000
_diffrn_orient_matrix_UB_12      -0.0166806000
_diffrn_orient_matrix_UB_13      0.0740220000
_diffrn_orient_matrix_UB_21      -0.0839009000
_diffrn_orient_matrix_UB_22      0.1880610000
_diffrn_orient_matrix_UB_23      0.0110012000
_diffrn_orient_matrix_UB_31      -0.2500898000
_diffrn_orient_matrix_UB_32      -0.0707356000
_diffrn_orient_matrix_UB_33      -0.0223878000
_diffrn_oxdiff_digest_frames     
;
011cb8b7c74b36100f8f6ffa1132a0795b029181868
;
_diffrn_oxdiff_digest_hkl        
;
015b165af6cc74c507b4c7b6c7028196cc7586
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.896
_reflns_Friedel_fraction_max     0.896
_reflns_number_gt                4941
_reflns_number_total             5766
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 2032 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.024(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         5766
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0582
_refine_ls_restrained_S_all      1.079
_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)+(0.1099P)²+0.3326P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1722
_refine_ls_wR_factor_ref         0.1779
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00W(H00A,H00B), C00Z(H00C,H00D), C01D(H01I,H01J), C01E(H01C,H01D)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00F(H00F), C00H(H00H), C00K(H00K), C00L(H00L), C00M(H00M),
 C00N(H00N), C00O(H00O), C00R(H00R), C00X(H00X), C010(H010), C012(H012),
 C014(H014), C015(H015), C017(H017), C018(H018), C019(H019), C01A(H01A),
 C01B(H01B), C01C(H01H)
2.c Idealised Me refined as rotating group:
 C01F(H01E,H01F,H01G), C01G(H01K,H01L,H01M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl00 Cl 0.3801(3) 0.6507(3) 0.94129(9) 0.0676(6) Uani 1 1 d . . . . .
Cl1 Cl 0.9178(3) 1.1502(2) 0.94193(9) 0.0653(6) Uani 1 1 d . . . . .
O003 O 0.2436(7) -0.1511(4) 0.43797(19) 0.0327(8) Uani 1 1 d . . . . .
O004 O 0.6486(7) 0.3466(4) 0.43854(19) 0.0335(8) Uani 1 1 d . . . . .
N005 N 0.1648(7) 0.2704(6) 0.3993(2) 0.0298(9) Uani 1 1 d . . . . .
O006 O 0.4052(8) 0.1502(6) 0.2170(2) 0.0502(11) Uani 1 1 d . . . . .
O007 O 0.9030(8) 0.6492(6) 0.2156(2) 0.0509(11) Uani 1 1 d . . . . .
N008 N 0.6964(7) 0.7709(6) 0.4008(2) 0.0304(10) Uani 1 1 d . . . . .
O009 O 0.6676(9) 0.7180(7) 0.1278(2) 0.0578(12) Uani 1 1 d . . . . .
O00A O 0.1731(9) 0.2202(8) 0.1280(2) 0.0583(13) Uani 1 1 d . . . . .
N00B N 0.1570(8) 0.4165(6) 0.4040(3) 0.0406(11) Uani 1 1 d . . . . .
C00C C 0.7164(8) 0.6061(6) 0.5179(3) 0.0286(11) Uani 1 1 d . . . . .
N00D N 0.7054(8) 0.9176(6) 0.4056(3) 0.0426(12) Uani 1 1 d . . . . .
C00E C 0.9055(9) 0.7207(7) 0.5423(3) 0.0308(11) Uani 1 1 d . . . . .
H00E H 1.0121 0.7432 0.5127 0.037 Uiso 1 1 calc R . . . .
C00F C 0.0907(9) 0.2974(7) 0.6059(3) 0.0318(11) Uani 1 1 d . . . . .
H00F H -0.0286 0.3692 0.6199 0.038 Uiso 1 1 calc R . . . .
C00G C 0.2389(8) 0.1061(6) 0.5176(3) 0.0278(11) Uani 1 1 d . . . . .
C00H C 0.9397(9) 0.8012(7) 0.6083(3) 0.0324(11) Uani 1 1 d . . . . .
H00H H 1.0741 0.8742 0.6241 0.039 Uiso 1 1 calc R . . . .
C00I C 0.8157(9) 0.8684(7) 0.7246(3) 0.0301(11) Uani 1 1 d . . . . .
C00J C 0.3073(9) 0.3670(7) 0.7240(3) 0.0304(11) Uani 1 1 d . . . . .
C00K C 0.4505(9) 0.1652(7) 0.6301(3) 0.0330(12) Uani 1 1 d . . . . .
H00K H 0.5816 0.1456 0.6607 0.040 Uiso 1 1 calc R . . . .
C00L C 0.0688(9) 0.2159(6) 0.5398(3) 0.0299(11) Uani 1 1 d . . . . .
H00L H -0.0624 0.2340 0.5090 0.036 Uiso 1 1 calc R . . . .
C00M C 0.4279(9) 0.0832(7) 0.5643(3) 0.0332(12) Uani 1 1 d . . . . .
H00M H 0.5444 0.0086 0.5502 0.040 Uiso 1 1 calc R . . . .
C00N C 0.5612(9) 0.5785(7) 0.5621(3) 0.0354(12) Uani 1 1 d . . . . .
H00N H 0.4310 0.5010 0.5464 0.042 Uiso 1 1 calc R . . . .
C00O C 0.5934(9) 0.6618(7) 0.6283(3) 0.0355(12) Uani 1 1 d . . . . .
H00O H 0.4854 0.6391 0.6575 0.043 Uiso 1 1 calc R . . . .
C00P C 0.6794(8) 0.5069(6) 0.4477(3) 0.0275(11) Uani 1 1 d . . . . .
C00Q C 0.7814(8) 0.7792(6) 0.6537(3) 0.0268(10) Uani 1 1 d . . . . .
C00R C 1.0093(11) 0.9791(8) 0.7514(3) 0.0434(14) Uani 1 1 d . . . . .
H00R H 1.1231 0.9953 0.7232 0.052 Uiso 1 1 calc R . . . .
C00S C 0.6783(8) 0.5987(7) 0.3905(3) 0.0310(11) Uani 1 1 d . . . . .
C00T C 0.2823(9) 0.2789(6) 0.6535(3) 0.0270(10) Uani 1 1 d . . . . .
C00U C 0.2198(8) 0.0087(6) 0.4475(3) 0.0279(11) Uani 1 1 d . . . . .
C00V C 0.1720(8) 0.0983(6) 0.3897(3) 0.0297(11) Uani 1 1 d . . . . .
C00W C 0.1457(10) 0.0067(8) 0.3178(3) 0.0393(13) Uani 1 1 d . . . . .
H00A H 0.2954 0.0130 0.3005 0.047 Uiso 1 1 calc R . . . .
H00B H 0.1035 -0.1184 0.3169 0.047 Uiso 1 1 calc R . . . .
C00X C -0.0044(10) 0.1527(8) 0.2169(3) 0.0393(13) Uani 1 1 d . . . . .
H00X H -0.1376 0.1947 0.1933 0.047 Uiso 1 1 calc R . . . .
C00Y C 0.8785(12) 1.0424(8) 0.8584(3) 0.0443(15) Uani 1 1 d . . . . .
C00Z C 0.6507(10) 0.5078(8) 0.3181(3) 0.0399(13) Uani 1 1 d . . . . .
H00C H 0.7994 0.5153 0.3003 0.048 Uiso 1 1 calc R . . . .
H00D H 0.6091 0.3825 0.3168 0.048 Uiso 1 1 calc R . . . .
C010 C -0.0326(10) 0.0830(8) 0.2716(3) 0.0410(13) Uani 1 1 d . . . . .
H010 H -0.1844 0.0812 0.2829 0.049 Uiso 1 1 calc R . . . .
C011 C 0.3503(12) 0.5414(8) 0.8577(3) 0.0462(15) Uani 1 1 d . . . . .
C012 C 0.5001(11) 0.3533(9) 0.7712(3) 0.0435(14) Uani 1 1 d . . . . .
H012 H 0.6207 0.2830 0.7571 0.052 Uiso 1 1 calc R . . . .
C013 C 0.2136(11) 0.1716(9) 0.1888(3) 0.0451(14) Uani 1 1 d . . . . .
C014 C 1.0397(12) 1.0644(9) 0.8168(3) 0.0488(15) Uani 1 1 d . . . . .
H014 H 1.1724 1.1388 0.8332 0.059 Uiso 1 1 calc R . . . .
C015 C 0.4950(10) 0.6564(8) 0.2182(3) 0.0400(13) Uani 1 1 d . . . . .
H015 H 0.3619 0.7007 0.1954 0.048 Uiso 1 1 calc R . . . .
C016 C 0.7127(11) 0.6719(8) 0.1892(3) 0.0434(14) Uani 1 1 d . . . . .
C017 C 0.1559(12) 0.5618(9) 0.8139(3) 0.0479(15) Uani 1 1 d . . . . .
H017 H 0.0375 0.6336 0.8286 0.057 Uiso 1 1 calc R . . . .
C018 C 0.4700(11) 0.5860(9) 0.2732(3) 0.0435(14) Uani 1 1 d . . . . .
H018 H 0.3195 0.5852 0.2856 0.052 Uiso 1 1 calc R . . . .
C019 C 0.6852(12) 0.9340(10) 0.8351(3) 0.0527(16) Uani 1 1 d . . . . .
H019 H 0.5747 0.9173 0.8642 0.063 Uiso 1 1 calc R . . . .
C01A C 0.1364(11) 0.4752(8) 0.7480(3) 0.0427(14) Uani 1 1 d . . . . .
H01A H 0.0022 0.4893 0.7176 0.051 Uiso 1 1 calc R . . . .
C01B C 0.5234(11) 0.4366(10) 0.8370(3) 0.0518(16) Uani 1 1 d . . . . .
H01B H 0.6564 0.4225 0.8678 0.062 Uiso 1 1 calc R . . . .
C01C C 0.6550(11) 0.8506(9) 0.7691(3) 0.0459(15) Uani 1 1 d . . . . .
H01H H 0.5202 0.7782 0.7530 0.055 Uiso 1 1 calc R . . . .
C01D C 0.8641(16) 0.7373(12) 0.0923(4) 0.070(2) Uani 1 1 d . . . . .
H01I H 0.9976 0.7906 0.1247 0.085 Uiso 1 1 calc R . . . .
H01J H 0.8276 0.8151 0.0578 0.085 Uiso 1 1 calc R . . . .
C01E C 0.3748(15) 0.2469(11) 0.0947(4) 0.066(2) Uani 1 1 d . . . . .
H01C H 0.5036 0.3021 0.1285 0.079 Uiso 1 1 calc R . . . .
H01D H 0.3389 0.3251 0.0604 0.079 Uiso 1 1 calc R . . . .
C01F C 0.4399(19) 0.0758(12) 0.0620(5) 0.080(3) Uani 1 1 d . . . . .
H01E H 0.5606 0.0929 0.0340 0.120 Uiso 1 1 calc GR . . . .
H01F H 0.3052 0.0151 0.0333 0.120 Uiso 1 1 calc GR . . . .
H01G H 0.4972 0.0055 0.0968 0.120 Uiso 1 1 calc GR . . . .
C01G C 0.920(2) 0.5649(14) 0.0594(5) 0.088(3) Uani 1 1 d . . . . .
H01K H 1.0382 0.5783 0.0302 0.132 Uiso 1 1 calc GR . . . .
H01L H 0.7816 0.5065 0.0320 0.132 Uiso 1 1 calc GR . . . .
H01M H 0.9779 0.4942 0.0941 0.132 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
Cl00 C011 1.751(6) . ?
Cl1 C00Y 1.746(6) . ?
O003 C00U 1.237(6) . ?
O004 C00P 1.232(6) . ?
N005 N00B 1.122(6) . ?
N005 C00V 1.319(7) . ?
O006 C013 1.218(8) . ?
O007 C016 1.200(8) . ?
N008 N00D 1.124(6) . ?
N008 C00S 1.316(7) . ?
O009 C016 1.333(7) . ?
O009 C01D 1.452(10) . ?
O00A C013 1.327(7) . ?
O00A C01E 1.461(10) . ?
C00C C00E 1.393(8) . ?
C00C C00N 1.388(7) . ?
C00C C00P 1.492(8) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.369(8) . ?
C00F H00F 0.9500 . ?
C00F C00L 1.373(7) . ?
C00F C00T 1.402(7) . ?
C00G C00L 1.401(7) . ?
C00G C00M 1.389(7) . ?
C00G C00U 1.488(7) . ?
C00H H00H 0.9500 . ?
C00H C00Q 1.412(7) . ?
C00I C00Q 1.475(7) . ?
C00I C00R 1.404(8) . ?
C00I C01C 1.403(8) . ?
C00J C00T 1.467(7) . ?
C00J C012 1.395(8) . ?
C00J C01A 1.410(8) . ?
C00K H00K 0.9500 . ?
C00K C00M 1.369(8) . ?
C00K C00T 1.418(7) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00O 1.378(8) . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.404(8) . ?
C00P C00S 1.440(7) . ?
C00R H00R 0.9500 . ?
C00R C014 1.370(9) . ?
C00S C00Z 1.508(7) . ?
C00U C00V 1.440(7) . ?
C00V C00W 1.501(7) . ?
C00W H00A 0.9900 . ?
C00W H00B 0.9900 . ?
C00W C010 1.498(8) . ?
C00X H00X 0.9500 . ?
C00X C010 1.324(9) . ?
C00X C013 1.479(9) . ?
C00Y C014 1.369(10) . ?
C00Y C019 1.382(10) . ?
C00Z H00C 0.9900 . ?
C00Z H00D 0.9900 . ?
C00Z C018 1.498(8) . ?
C010 H010 0.9500 . ?
C011 C017 1.374(10) . ?
C011 C01B 1.384(10) . ?
C012 H012 0.9500 . ?
C012 C01B 1.372(9) . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C016 1.483(9) . ?
C015 C018 1.329(9) . ?
C017 H017 0.9500 . ?
C017 C01A 1.384(8) . ?
C018 H018 0.9500 . ?
C019 H019 0.9500 . ?
C019 C01C 1.375(9) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01C H01H 0.9500 . ?
C01D H01I 0.9900 . ?
C01D H01J 0.9900 . ?
C01D C01G 1.462(13) . ?
C01E H01C 0.9900 . ?
C01E H01D 0.9900 . ?
C01E C01F 1.470(12) . ?
C01F H01E 0.9800 . ?
C01F H01F 0.9800 . ?
C01F H01G 0.9800 . ?
C01G H01K 0.9800 . ?
C01G H01L 0.9800 . ?
C01G H01M 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
N00B N005 C00V 176.5(5) . . ?
N00D N008 C00S 175.7(5) . . ?
C016 O009 C01D 116.2(6) . . ?
C013 O00A C01E 116.1(5) . . ?
C00E C00C C00P 122.8(4) . . ?
C00N C00C C00E 118.2(5) . . ?
C00N C00C C00P 118.9(5) . . ?
C00C C00E H00E 119.6 . . ?
C00H C00E C00C 120.8(5) . . ?
C00H C00E H00E 119.6 . . ?
C00L C00F H00F 118.7 . . ?
C00L C00F C00T 122.6(4) . . ?
C00T C00F H00F 118.7 . . ?
C00L C00G C00U 122.7(4) . . ?
C00M C00G C00L 118.0(5) . . ?
C00M C00G C00U 119.3(4) . . ?
C00E C00H H00H 119.0 . . ?
C00E C00H C00Q 122.0(5) . . ?
C00Q C00H H00H 119.0 . . ?
C00R C00I C00Q 122.1(5) . . ?
C01C C00I C00Q 122.1(5) . . ?
C01C C00I C00R 115.8(5) . . ?
C012 C00J C00T 123.1(5) . . ?
C012 C00J C01A 115.5(5) . . ?
C01A C00J C00T 121.3(4) . . ?
C00M C00K H00K 119.3 . . ?
C00M C00K C00T 121.4(5) . . ?
C00T C00K H00K 119.3 . . ?
C00F C00L C00G 120.3(5) . . ?
C00F C00L H00L 119.8 . . ?
C00G C00L H00L 119.8 . . ?
C00G C00M H00M 119.1 . . ?
C00K C00M C00G 121.7(4) . . ?
C00K C00M H00M 119.1 . . ?
C00C C00N H00N 119.5 . . ?
C00O C00N C00C 121.0(5) . . ?
C00O C00N H00N 119.5 . . ?
C00N C00O H00O 119.1 . . ?
C00N C00O C00Q 121.8(5) . . ?
C00Q C00O H00O 119.1 . . ?
O004 C00P C00C 120.0(4) . . ?
O004 C00P C00S 120.0(5) . . ?
C00S C00P C00C 120.0(4) . . ?
C00H C00Q C00I 122.1(4) . . ?
C00O C00Q C00H 116.0(5) . . ?
C00O C00Q C00I 121.8(4) . . ?
C00I C00R H00R 118.9 . . ?
C014 C00R C00I 122.2(5) . . ?
C014 C00R H00R 118.9 . . ?
N008 C00S C00P 119.3(5) . . ?
N008 C00S C00Z 117.4(4) . . ?
C00P C00S C00Z 123.3(5) . . ?
C00F C00T C00J 122.8(4) . . ?
C00F C00T C00K 116.0(5) . . ?
C00K C00T C00J 121.2(4) . . ?
O003 C00U C00G 120.3(4) . . ?
O003 C00U C00V 119.0(5) . . ?
C00V C00U C00G 120.8(4) . . ?
N005 C00V C00U 119.3(5) . . ?
N005 C00V C00W 117.3(4) . . ?
C00U C00V C00W 123.2(4) . . ?
C00V C00W H00A 108.9 . . ?
C00V C00W H00B 108.9 . . ?
H00A C00W H00B 107.8 . . ?
C010 C00W C00V 113.2(4) . . ?
C010 C00W H00A 108.9 . . ?
C010 C00W H00B 108.9 . . ?
C010 C00X H00X 116.7 . . ?
C010 C00X C013 126.5(5) . . ?
C013 C00X H00X 116.7 . . ?
C014 C00Y Cl1 119.9(5) . . ?
C014 C00Y C019 120.5(6) . . ?
C019 C00Y Cl1 119.5(5) . . ?
C00S C00Z H00C 109.1 . . ?
C00S C00Z H00D 109.1 . . ?
H00C C00Z H00D 107.9 . . ?
C018 C00Z C00S 112.4(4) . . ?
C018 C00Z H00C 109.1 . . ?
C018 C00Z H00D 109.1 . . ?
C00W C010 H010 116.0 . . ?
C00X C010 C00W 128.0(6) . . ?
C00X C010 H010 116.0 . . ?
C017 C011 Cl00 119.4(5) . . ?
C017 C011 C01B 121.2(6) . . ?
C01B C011 Cl00 119.4(5) . . ?
C00J C012 H012 118.5 . . ?
C01B C012 C00J 123.0(5) . . ?
C01B C012 H012 118.5 . . ?
O006 C013 O00A 123.8(6) . . ?
O006 C013 C00X 125.9(6) . . ?
O00A C013 C00X 110.3(5) . . ?
C00R C014 H014 120.0 . . ?
C00Y C014 C00R 119.9(6) . . ?
C00Y C014 H014 120.0 . . ?
C016 C015 H015 117.2 . . ?
C018 C015 H015 117.2 . . ?
C018 C015 C016 125.7(5) . . ?
O007 C016 O009 123.6(6) . . ?
O007 C016 C015 127.0(6) . . ?
O009 C016 C015 109.5(5) . . ?
C011 C017 H017 120.7 . . ?
C011 C017 C01A 118.5(6) . . ?
C01A C017 H017 120.7 . . ?
C00Z C018 H018 116.1 . . ?
C015 C018 C00Z 127.8(6) . . ?
C015 C018 H018 116.1 . . ?
C00Y C019 H019 120.5 . . ?
C01C C019 C00Y 119.1(6) . . ?
C01C C019 H019 120.5 . . ?
C00J C01A H01A 118.6 . . ?
C017 C01A C00J 122.7(6) . . ?
C017 C01A H01A 118.6 . . ?
C011 C01B H01B 120.5 . . ?
C012 C01B C011 119.0(6) . . ?
C012 C01B H01B 120.5 . . ?
C00I C01C H01H 118.8 . . ?
C019 C01C C00I 122.5(6) . . ?
C019 C01C H01H 118.8 . . ?
O009 C01D H01I 109.9 . . ?
O009 C01D H01J 109.9 . . ?
O009 C01D C01G 109.0(8) . . ?
H01I C01D H01J 108.3 . . ?
C01G C01D H01I 109.9 . . ?
C01G C01D H01J 109.9 . . ?
O00A C01E H01C 110.0 . . ?
O00A C01E H01D 110.0 . . ?
O00A C01E C01F 108.5(7) . . ?
H01C C01E H01D 108.4 . . ?
C01F C01E H01C 110.0 . . ?
C01F C01E H01D 110.0 . . ?
C01E C01F H01E 109.5 . . ?
C01E C01F H01F 109.5 . . ?
C01E C01F H01G 109.5 . . ?
H01E C01F H01F 109.5 . . ?
H01E C01F H01G 109.5 . . ?
H01F C01F H01G 109.5 . . ?
C01D C01G H01K 109.5 . . ?
C01D C01G H01L 109.5 . . ?
C01D C01G H01M 109.5 . . ?
H01K C01G H01L 109.5 . . ?
H01K C01G H01M 109.5 . . ?
H01L C01G H01M 109.5 . . ?

_olex2_date_sample_data_collection 2023-09-13
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.481
_oxdiff_exptl_absorpt_empirical_full_min 0.651
####################################################################### 
# 
# 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_b23091906a0377_0ma
_database_code_depnum_ccdc_archive 'CCDC 2369614'
loop_
_audit_author_name
_audit_author_address
cl-x
;Sun Yat sen University
China
;
_audit_update_record             
;
2024-07-10 deposited with the CCDC.	2025-02-28 downloaded from the CCDC.
;
_audit_creation_date             2023-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H17 Cl N2 O3'
_chemical_formula_sum            'C20 H17 Cl N2 O3'
_chemical_formula_weight         368.80
_chemical_absolute_configuration ?
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   7.6916(4)
_cell_length_b                   5.8380(3)
_cell_length_c                   40.645(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1825.08(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      59.26
_cell_measurement_theta_min      5.09
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6430
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1406 before and 0.0753 after correction.
The Ratio of minimum to maximum transmission is 0.8555.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            28617
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.279
_diffrn_reflns_theta_min         3.785
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.836
_reflns_Friedel_fraction_full    0.930
_reflns_Friedel_fraction_max     0.860
_reflns_number_gt                3448
_reflns_number_total             3750
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 1450 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.072(7)
_refine_ls_extinction_coef       0.0051(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3750
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.086
_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)+(0.0495P)²+0.1209P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0851
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00J(H00A,H00C), C00P(H00E,H00F)
2.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00B(H00B), C00D(H00D), C00G(H00G), C00I(H00I),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N)
2.c Idealised Me refined as rotating group:
 C00Q(H00H,H00J,H00O)
;
_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
Cl01 Cl 0.21747(10) 0.22468(13) 0.28015(2) 0.0579(2) Uani 1 1 d . . . . .
O002 O 0.80339(17) 0.2955(2) 0.52673(4) 0.0285(3) Uani 1 1 d . . . . .
O003 O 0.3017(2) 0.6018(3) 0.67565(4) 0.0389(4) Uani 1 1 d . . . . .
O004 O 0.4311(3) 0.8296(3) 0.63884(5) 0.0483(5) Uani 1 1 d . . . . .
N005 N 0.3600(2) 0.2283(2) 0.54255(4) 0.0266(4) Uani 1 1 d . . . . .
N006 N 0.2148(2) 0.2245(3) 0.53879(6) 0.0360(5) Uani 1 1 d . . . . .
C007 C 0.4779(3) 0.0799(3) 0.47546(5) 0.0268(4) Uani 1 1 d . . . . .
H007 H 0.4455 -0.0404 0.4900 0.032 Uiso 1 1 calc R . . . .
C008 C 0.4236(3) 0.0746(3) 0.44281(5) 0.0281(4) Uani 1 1 d . . . . .
H008 H 0.3554 -0.0507 0.4354 0.034 Uiso 1 1 calc R . . . .
C009 C 0.4669(3) 0.2484(3) 0.42072(5) 0.0249(4) Uani 1 1 d . . . . .
C00A C 0.5793(3) 0.2604(3) 0.48699(5) 0.0245(4) Uani 1 1 d . . . . .
C00B C 0.6272(3) 0.4319(3) 0.46509(5) 0.0298(4) Uani 1 1 d . . . . .
H00B H 0.6998 0.5534 0.4724 0.036 Uiso 1 1 calc R . . . .
C00C C 0.4060(3) 0.2445(3) 0.38600(5) 0.0266(4) Uani 1 1 d . . . . .
C00D C 0.5279(3) 0.4304(4) 0.60317(5) 0.0313(5) Uani 1 1 d . . . . .
H00D H 0.5606 0.5763 0.5949 0.038 Uiso 1 1 calc R . . . .
C00E C 0.6469(3) 0.2663(3) 0.52153(5) 0.0251(4) Uani 1 1 d . . . . .
C00F C 0.3931(3) 0.6399(4) 0.64804(5) 0.0326(5) Uani 1 1 d . . . . .
C00G C 0.5703(3) 0.4279(3) 0.43273(5) 0.0301(5) Uani 1 1 d . . . . .
H00G H 0.6020 0.5493 0.4184 0.036 Uiso 1 1 calc R . . . .
C00H C 0.5288(3) 0.2367(3) 0.54849(5) 0.0271(4) Uani 1 1 d . . . . .
C00I C 0.4363(3) 0.4251(4) 0.63088(5) 0.0320(5) Uani 1 1 d . . . . .
H00I H 0.3987 0.2826 0.6396 0.038 Uiso 1 1 calc R . . . .
C00J C 0.5835(3) 0.2240(4) 0.58406(6) 0.0330(5) Uani 1 1 d . . . . .
H00A H 0.5322 0.0854 0.5942 0.040 Uiso 1 1 calc R . . . .
H00C H 0.7116 0.2095 0.5852 0.040 Uiso 1 1 calc R . . . .
C00K C 0.4432(3) 0.4205(4) 0.36406(6) 0.0386(5) Uani 1 1 d . . . . .
H00K H 0.5090 0.5479 0.3715 0.046 Uiso 1 1 calc R . . . .
C00L C 0.3088(3) 0.0613(4) 0.37383(6) 0.0377(5) Uani 1 1 d . . . . .
H00L H 0.2810 -0.0621 0.3881 0.045 Uiso 1 1 calc R . . . .
C00M C 0.2513(4) 0.0541(5) 0.34141(6) 0.0434(6) Uani 1 1 d . . . . .
H00M H 0.1855 -0.0726 0.3337 0.052 Uiso 1 1 calc R . . . .
C00N C 0.3872(4) 0.4160(4) 0.33160(6) 0.0438(6) Uani 1 1 d . . . . .
H00N H 0.4150 0.5382 0.3171 0.053 Uiso 1 1 calc R . . . .
C00O C 0.2910(3) 0.2323(4) 0.32072(6) 0.0378(6) Uani 1 1 d . . . . .
C00P C 0.2452(4) 0.8054(5) 0.69291(7) 0.0471(6) Uani 1 1 d . . . . .
H00E H 0.1774 0.9054 0.6780 0.057 Uiso 1 1 calc R . . . .
H00F H 0.3471 0.8925 0.7010 0.057 Uiso 1 1 calc R . . . .
C00Q C 0.1348(5) 0.7295(5) 0.72123(8) 0.0620(8) Uani 1 1 d . . . . .
H00H H 0.0313 0.6506 0.7129 0.093 Uiso 1 1 calc GR . . . .
H00J H 0.0992 0.8633 0.7341 0.093 Uiso 1 1 calc GR . . . .
H00O H 0.2015 0.6248 0.7352 0.093 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
Cl01 C00O 1.744(3) . ?
O002 C00E 1.234(3) . ?
O003 C00F 1.343(3) . ?
O003 C00P 1.447(3) . ?
O004 C00F 1.205(3) . ?
N005 N006 1.127(3) . ?
N005 C00H 1.322(3) . ?
C007 H007 0.9500 . ?
C007 C008 1.392(3) . ?
C007 C00A 1.392(3) . ?
C008 H008 0.9500 . ?
C008 C009 1.395(3) . ?
C009 C00C 1.487(3) . ?
C009 C00G 1.403(3) . ?
C00A C00B 1.389(3) . ?
C00A C00E 1.497(3) . ?
C00B H00B 0.9500 . ?
C00B C00G 1.387(3) . ?
C00C C00K 1.390(3) . ?
C00C C00L 1.395(3) . ?
C00D H00D 0.9500 . ?
C00D C00I 1.329(3) . ?
C00D C00J 1.496(3) . ?
C00E C00H 1.434(3) . ?
C00F C00I 1.473(3) . ?
C00G H00G 0.9500 . ?
C00H C00J 1.508(3) . ?
C00I H00I 0.9500 . ?
C00J H00A 0.9900 . ?
C00J H00C 0.9900 . ?
C00K H00K 0.9500 . ?
C00K C00N 1.388(3) . ?
C00L H00L 0.9500 . ?
C00L C00M 1.391(3) . ?
C00M H00M 0.9500 . ?
C00M C00O 1.372(4) . ?
C00N H00N 0.9500 . ?
C00N C00O 1.376(4) . ?
C00P H00E 0.9900 . ?
C00P H00F 0.9900 . ?
C00P C00Q 1.498(4) . ?
C00Q H00H 0.9800 . ?
C00Q H00J 0.9800 . ?
C00Q H00O 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
C00F O003 C00P 115.24(19) . . ?
N006 N005 C00H 177.1(2) . . ?
C008 C007 H007 119.8 . . ?
C008 C007 C00A 120.38(18) . . ?
C00A C007 H007 119.8 . . ?
C007 C008 H008 119.1 . . ?
C007 C008 C009 121.74(19) . . ?
C009 C008 H008 119.1 . . ?
C008 C009 C00C 121.63(18) . . ?
C008 C009 C00G 117.0(2) . . ?
C00G C009 C00C 121.33(18) . . ?
C007 C00A C00E 121.84(17) . . ?
C00B C00A C007 118.58(19) . . ?
C00B C00A C00E 119.46(17) . . ?
C00A C00B H00B 119.6 . . ?
C00G C00B C00A 120.80(18) . . ?
C00G C00B H00B 119.6 . . ?
C00K C00C C009 122.18(18) . . ?
C00K C00C C00L 116.7(2) . . ?
C00L C00C C009 121.11(19) . . ?
C00I C00D H00D 117.5 . . ?
C00I C00D C00J 125.0(2) . . ?
C00J C00D H00D 117.5 . . ?
O002 C00E C00A 120.16(18) . . ?
O002 C00E C00H 120.2(2) . . ?
C00H C00E C00A 119.59(19) . . ?
O003 C00F C00I 111.91(19) . . ?
O004 C00F O003 122.6(2) . . ?
O004 C00F C00I 125.5(2) . . ?
C009 C00G H00G 119.3 . . ?
C00B C00G C009 121.42(18) . . ?
C00B C00G H00G 119.3 . . ?
N005 C00H C00E 119.2(2) . . ?
N005 C00H C00J 116.59(19) . . ?
C00E C00H C00J 124.2(2) . . ?
C00D C00I C00F 120.1(2) . . ?
C00D C00I H00I 120.0 . . ?
C00F C00I H00I 120.0 . . ?
C00D C00J C00H 112.25(18) . . ?
C00D C00J H00A 109.2 . . ?
C00D C00J H00C 109.2 . . ?
C00H C00J H00A 109.2 . . ?
C00H C00J H00C 109.2 . . ?
H00A C00J H00C 107.9 . . ?
C00C C00K H00K 118.9 . . ?
C00N C00K C00C 122.1(2) . . ?
C00N C00K H00K 118.9 . . ?
C00C C00L H00L 119.0 . . ?
C00M C00L C00C 122.0(2) . . ?
C00M C00L H00L 119.0 . . ?
C00L C00M H00M 120.4 . . ?
C00O C00M C00L 119.2(2) . . ?
C00O C00M H00M 120.4 . . ?
C00K C00N H00N 120.4 . . ?
C00O C00N C00K 119.1(2) . . ?
C00O C00N H00N 120.4 . . ?
C00M C00O Cl01 119.2(2) . . ?
C00M C00O C00N 120.9(2) . . ?
C00N C00O Cl01 119.9(2) . . ?
O003 C00P H00E 110.2 . . ?
O003 C00P H00F 110.2 . . ?
O003 C00P C00Q 107.4(2) . . ?
H00E C00P H00F 108.5 . . ?
C00Q C00P H00E 110.2 . . ?
C00Q C00P H00F 110.2 . . ?
C00P C00Q H00H 109.5 . . ?
C00P C00Q H00J 109.5 . . ?
C00P C00Q H00O 109.5 . . ?
H00H C00Q H00J 109.5 . . ?
H00H C00Q H00O 109.5 . . ?
H00J C00Q H00O 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
O002 C00E C00H N005 173.39(16) . . . . ?
O002 C00E C00H C00J -3.9(3) . . . . ?
O003 C00F C00I C00D -179.4(2) . . . . ?
O004 C00F C00I C00D 1.5(4) . . . . ?
N005 C00H C00J C00D -66.8(2) . . . . ?
C007 C008 C009 C00C -178.85(18) . . . . ?
C007 C008 C009 C00G 1.0(3) . . . . ?
C007 C00A C00B C00G 2.2(3) . . . . ?
C007 C00A C00E O002 127.2(2) . . . . ?
C007 C00A C00E C00H -52.5(3) . . . . ?
C008 C007 C00A C00B -1.1(3) . . . . ?
C008 C007 C00A C00E -177.11(19) . . . . ?
C008 C009 C00C C00K 177.8(2) . . . . ?
C008 C009 C00C C00L -2.6(3) . . . . ?
C008 C009 C00G C00B 0.1(3) . . . . ?
C009 C00C C00K C00N 179.6(2) . . . . ?
C009 C00C C00L C00M -179.7(2) . . . . ?
C00A C007 C008 C009 -0.5(3) . . . . ?
C00A C00B C00G C009 -1.8(3) . . . . ?
C00A C00E C00H N005 -6.9(3) . . . . ?
C00A C00E C00H C00J 175.81(17) . . . . ?
C00B C00A C00E O002 -48.8(3) . . . . ?
C00B C00A C00E C00H 131.5(2) . . . . ?
C00C C009 C00G C00B 180.00(19) . . . . ?
C00C C00K C00N C00O 0.3(4) . . . . ?
C00C C00L C00M C00O -0.1(4) . . . . ?
C00E C00A C00B C00G 178.34(18) . . . . ?
C00E C00H C00J C00D 110.5(2) . . . . ?
C00F O003 C00P C00Q 175.7(2) . . . . ?
C00G C009 C00C C00K -2.1(3) . . . . ?
C00G C009 C00C C00L 177.5(2) . . . . ?
C00I C00D C00J C00H 126.3(2) . . . . ?
C00J C00D C00I C00F 178.4(2) . . . . ?
C00K C00C C00L C00M -0.1(3) . . . . ?
C00K C00N C00O Cl01 179.3(2) . . . . ?
C00K C00N C00O C00M -0.5(4) . . . . ?
C00L C00C C00K C00N -0.1(4) . . . . ?
C00L C00M C00O Cl01 -179.5(2) . . . . ?
C00L C00M C00O C00N 0.4(4) . . . . ?
C00P O003 C00F O004 2.6(3) . . . . ?
C00P O003 C00F C00I -176.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_b23121001a0316_0m
_database_code_depnum_ccdc_archive 'CCDC 2369627'
loop_
_audit_author_name
_audit_author_address
CH
;Sun Yat sen University
China
;
_audit_update_record             
;
2024-07-10 deposited with the CCDC.	2025-02-28 downloaded from the CCDC.
;
_audit_creation_date             2023-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H19 Cl N2 O3'
_chemical_formula_sum            'C21 H19 Cl N2 O3'
_chemical_formula_weight         382.83
_chemical_absolute_configuration ad
_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 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.171(5)
_cell_length_b                   9.765(4)
_cell_length_c                   39.079(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.308(11)
_cell_angle_gamma                90
_cell_volume                     7596(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9698
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      59.150
_cell_measurement_theta_min      3.863
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1436 before and 0.0830 after correction.
The Ratio of minimum to maximum transmission is 0.7855.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            106316
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         59.619
_diffrn_reflns_theta_min         1.993
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.24947159999999996
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                13456
_reflns_number_total             16782
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         16782
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.088
_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)+(0.1077P)²+2.2691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1768
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.54(2)
 0.46(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C20(H20A,H20B), C24(H24A,H24B), C41(H41A,H41B), C44(H44A,H44B),
 C62(H62A,H62B), C66(H66A,H66B), C83(H83A,H83B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C10(H10), C12(H12), C13(H13), C15(H15), C16(H16), C18(H18),
 C19(H19), C27(H27), C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37),
  C39(H39), C40(H40), C47(H47), C51(H51), C52(H52), C54(H54), C55(H55),
 C57(H57), C58(H58), C60(H60), C61(H61), C69(H69), C72(H72), C73(H73), C75(H75),
  C76(H76), C78(H78), C79(H79), C81(H81), C82(H82)
3.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C21(H21A,H21B,H21C), C26(H26A,H26B,H26C), C42(H42A,H42B,
 H42C), C46(H46A,H46B,H46C), C63(H63A,H63B,H63C), C68(H68A,H68B,H68C), C84(H84A,
 H84B,H84C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.27357(8) 0.36467(18) 0.60661(4) 0.0553(4) Uani 1 1 d . . . . .
O1 O 0.5163(2) 0.6976(4) 0.38841(10) 0.0501(10) Uani 1 1 d . . . . .
O2 O 0.3497(3) 0.5426(6) 0.27620(13) 0.0737(16) Uani 1 1 d . . . . .
O3 O 0.3586(2) 0.4096(5) 0.23012(12) 0.0419(10) Uani 1 1 d . . . . .
N1 N 0.3984(3) 0.4580(6) 0.35105(13) 0.0400(11) Uani 1 1 d . . . . .
N2 N 0.3593(3) 0.3744(6) 0.34777(16) 0.0492(13) Uani 1 1 d . . . . .
C1 C 0.4698(3) 0.6163(6) 0.38585(16) 0.0359(12) Uani 1 1 d . . . . .
C2 C 0.4471(3) 0.5497(6) 0.35340(16) 0.0378(12) Uani 1 1 d . . . . .
C3 C 0.4762(4) 0.5877(7) 0.32144(18) 0.0494(16) Uani 1 1 d . . . . .
H3A H 0.5180 0.6408 0.3284 0.059 Uiso 1 1 calc R U . . .
H3B H 0.4439 0.6469 0.3064 0.059 Uiso 1 1 calc R U . . .
C4 C 0.4916(3) 0.4630(6) 0.30101(16) 0.0399(13) Uani 1 1 d . . . . .
C5 C 0.5590(3) 0.3996(8) 0.3133(2) 0.0500(16) Uani 1 1 d . . . . .
H5A H 0.5637 0.3160 0.3000 0.075 Uiso 1 1 calc R U . . .
H5B H 0.5630 0.3770 0.3380 0.075 Uiso 1 1 calc R U . . .
H5C H 0.5945 0.4645 0.3099 0.075 Uiso 1 1 calc R U . . .
C6 C 0.4502(3) 0.4115(6) 0.27508(15) 0.0356(12) Uani 1 1 d . . . . .
H6 H 0.4655 0.3336 0.2640 0.043 Uiso 1 1 calc R U . . .
C7 C 0.3811(3) 0.4624(7) 0.26098(16) 0.0428(14) Uani 1 1 d . . . . .
C8 C 0.4394(3) 0.5792(5) 0.41768(15) 0.0311(11) Uani 1 1 d . . . . .
C9 C 0.4811(2) 0.5621(4) 0.44840(12) 0.0372(9) Uani 1 1 d . . . . .
H9 H 0.5282 0.5714 0.4494 0.045 Uiso 1 1 calc R U . . .
C10 C 0.4553(2) 0.5311(4) 0.47817(11) 0.0360(9) Uani 1 1 d . . . . .
H10 H 0.4855 0.5177 0.4992 0.043 Uiso 1 1 calc R U . . .
C11 C 0.3867(3) 0.5188(5) 0.47842(14) 0.0297(11) Uani 1 1 d . . . . .
C12 C 0.3441(2) 0.5449(4) 0.44672(11) 0.0370(9) Uani 1 1 d . . . . .
H12 H 0.2968 0.5426 0.4459 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3698(2) 0.5737(5) 0.41679(12) 0.0391(10) Uani 1 1 d . . . . .
H13 H 0.3402 0.5896 0.3957 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3587(3) 0.4819(5) 0.51028(13) 0.0304(11) Uani 1 1 d . . . . .
C15 C 0.3998(2) 0.4624(5) 0.54171(12) 0.0401(10) Uani 1 1 d . . . . .
H15 H 0.4469 0.4745 0.5431 0.048 Uiso 1 1 calc R U . . .
C16 C 0.3745(3) 0.4257(5) 0.57126(13) 0.0448(11) Uani 1 1 d . . . . .
H16 H 0.4042 0.4122 0.5925 0.054 Uiso 1 1 calc R U . . .
C17 C 0.3067(3) 0.4088(6) 0.56988(15) 0.0399(12) Uani 1 1 d . . . . .
C18 C 0.2636(2) 0.4288(5) 0.53889(12) 0.0412(10) Uani 1 1 d . . . . .
H18 H 0.2166 0.4177 0.5378 0.049 Uiso 1 1 calc R U . . .
C19 C 0.2897(2) 0.4652(5) 0.50940(12) 0.0384(10) Uani 1 1 d . . . . .
H19 H 0.2600 0.4790 0.4882 0.046 Uiso 1 1 calc R U . . .
C20 C 0.2927(3) 0.4573(8) 0.21394(18) 0.0511(16) Uani 1 1 d . . . . .
H20A H 0.2934 0.5575 0.2102 0.061 Uiso 1 1 calc R U . . .
H20B H 0.2588 0.4366 0.2289 0.061 Uiso 1 1 calc R U . . .
C21 C 0.2758(4) 0.3851(8) 0.1804(2) 0.0548(17) Uani 1 1 d . . . . .
H21A H 0.3093 0.4075 0.1656 0.082 Uiso 1 1 calc R U . . .
H21B H 0.2313 0.4140 0.1688 0.082 Uiso 1 1 calc R U . . .
H21C H 0.2758 0.2861 0.1844 0.082 Uiso 1 1 calc R U . . .
Cl2 Cl 0.29527(8) -0.14291(19) 0.61374(4) 0.0563(4) Uani 1 1 d . . . . .
O4 O 0.4888(2) 0.2364(4) 0.38509(10) 0.0487(9) Uani 1 1 d . . . . .
O5 O 0.3425(3) 0.0186(8) 0.27695(14) 0.0829(19) Uani 1 1 d . . . . .
O6 O 0.3602(2) -0.0936(5) 0.22915(13) 0.0435(10) Uani 1 1 d . . . . .
N3 N 0.4003(3) -0.0554(6) 0.35457(13) 0.0401(11) Uani 1 1 d . . . . .
N4 N 0.3647(3) -0.1453(6) 0.35290(16) 0.0481(13) Uani 1 1 d . . . . .
C22 C 0.4587(3) 0.1300(6) 0.38595(16) 0.0352(12) Uani 1 1 d . . . . .
C23 C 0.4444(3) 0.0452(6) 0.35528(16) 0.0375(12) Uani 1 1 d . . . . .
C24 C 0.4678(4) 0.0860(7) 0.32222(19) 0.0563(18) Uani 1 1 d . . . . .
H24A H 0.5068 0.1482 0.3278 0.068 Uiso 1 1 calc R U . . .
H24B H 0.4314 0.1375 0.3077 0.068 Uiso 1 1 calc R U . . .
C25 C 0.4877(3) -0.0332(7) 0.30157(18) 0.0446(15) Uani 1 1 d . . . . .
C26 C 0.5571(3) -0.0875(9) 0.3141(2) 0.0580(19) Uani 1 1 d . . . . .
H26A H 0.5668 -0.1623 0.2989 0.087 Uiso 1 1 calc R U . . .
H26B H 0.5597 -0.1216 0.3378 0.087 Uiso 1 1 calc R U . . .
H26C H 0.5899 -0.0139 0.3136 0.087 Uiso 1 1 calc R U . . .
C27 C 0.4495(3) -0.0879(6) 0.27535(16) 0.0364(13) Uani 1 1 d . . . . .
H27 H 0.4683 -0.1611 0.2641 0.044 Uiso 1 1 calc R U . . .
C28 C 0.3781(3) -0.0477(7) 0.26079(17) 0.0442(14) Uani 1 1 d . . . . .
C29 C 0.4352(3) 0.0839(6) 0.41885(15) 0.0322(11) Uani 1 1 d . . . . .
C30 C 0.4074(2) 0.1835(5) 0.43823(12) 0.0403(10) Uani 1 1 d . . . . .
H30 H 0.4029 0.2752 0.4301 0.048 Uiso 1 1 calc R U . . .
C31 C 0.3865(2) 0.1489(4) 0.46927(12) 0.0381(9) Uani 1 1 d . . . . .
H31 H 0.3670 0.2167 0.4820 0.046 Uiso 1 1 calc R U . . .
C32 C 0.3940(3) 0.0148(5) 0.48194(14) 0.0300(11) Uani 1 1 d . . . . .
C33 C 0.4225(2) -0.0812(4) 0.46281(12) 0.0369(9) Uani 1 1 d . . . . .
H33 H 0.4285 -0.1725 0.4712 0.044 Uiso 1 1 calc R U . . .
C34 C 0.4425(2) -0.0466(4) 0.43151(12) 0.0376(9) Uani 1 1 d . . . . .
H34 H 0.4616 -0.1147 0.4187 0.045 Uiso 1 1 calc R U . . .
C35 C 0.3709(3) -0.0225(5) 0.51525(14) 0.0319(11) Uani 1 1 d . . . . .
C36 C 0.3272(3) 0.0613(5) 0.53006(13) 0.0439(11) Uani 1 1 d . . . . .
H36 H 0.3125 0.1450 0.5190 0.053 Uiso 1 1 calc R U . . .
C37 C 0.3047(3) 0.0252(5) 0.56057(13) 0.0466(11) Uani 1 1 d . . . . .
H37 H 0.2753 0.0840 0.5704 0.056 Uiso 1 1 calc R U . . .
C38 C 0.3254(3) -0.0965(6) 0.57643(15) 0.0399(13) Uani 1 1 d . . . . .
C39 C 0.3699(3) -0.1794(5) 0.56301(12) 0.0453(11) Uani 1 1 d . . . . .
H39 H 0.3851 -0.2621 0.5745 0.054 Uiso 1 1 calc R U . . .
C40 C 0.3927(2) -0.1420(5) 0.53260(12) 0.0392(10) Uani 1 1 d . . . . .
H40 H 0.4238 -0.1994 0.5236 0.047 Uiso 1 1 calc R U . . .
C41 C 0.2933(3) -0.0535(8) 0.21200(19) 0.0547(17) Uani 1 1 d . . . . .
H41A H 0.2914 0.0466 0.2080 0.066 Uiso 1 1 calc R U . . .
H41B H 0.2593 -0.0779 0.2266 0.066 Uiso 1 1 calc R U . . .
C42 C 0.2796(4) -0.1271(8) 0.1787(2) 0.0587(18) Uani 1 1 d . . . . .
H42A H 0.3130 -0.1009 0.1642 0.088 Uiso 1 1 calc R U . . .
H42B H 0.2345 -0.1032 0.1667 0.088 Uiso 1 1 calc R U . . .
H42C H 0.2820 -0.2260 0.1829 0.088 Uiso 1 1 calc R U . . .
Cl3 Cl 0.72762(8) 0.38346(19) 0.39188(4) 0.0585(4) Uani 1 1 d . . . . .
O7 O 0.4918(2) 0.0523(4) 0.61291(11) 0.0548(11) Uani 1 1 d . . . . .
O8 O 0.6639(3) 0.2253(8) 0.72715(15) 0.090(2) Uani 1 1 d . . . . .
O9 O 0.6486(2) 0.3460(5) 0.77273(11) 0.0433(10) Uani 1 1 d . . . . .
N5 N 0.6084(3) 0.2990(5) 0.64838(13) 0.0389(11) Uani 1 1 d . . . . .
N6 N 0.6460(3) 0.3839(6) 0.65132(17) 0.0528(14) Uani 1 1 d . . . . .
C43 C 0.5645(3) 0.1990(6) 0.64721(16) 0.0394(13) Uani 1 1 d . . . . .
C44 C 0.5414(4) 0.1612(6) 0.68073(16) 0.0469(15) Uani 1 1 d . . . . .
H44A H 0.5029 0.0973 0.6758 0.056 Uiso 1 1 calc R U . . .
H44B H 0.5782 0.1130 0.6958 0.056 Uiso 1 1 calc R U . . .
C45 C 0.5207(3) 0.2836(7) 0.69962(15) 0.0405(14) Uani 1 1 d . . . . .
C46 C 0.4527(3) 0.3357(7) 0.68736(18) 0.0501(16) Uani 1 1 d . . . . .
H46A H 0.4465 0.4228 0.6989 0.075 Uiso 1 1 calc R U . . .
H46B H 0.4196 0.2691 0.6928 0.075 Uiso 1 1 calc R U . . .
H46C H 0.4468 0.3499 0.6622 0.075 Uiso 1 1 calc R U . . .
C47 C 0.5618(3) 0.3413(7) 0.72730(16) 0.0426(15) Uani 1 1 d . . . . .
H47 H 0.5448 0.4172 0.7384 0.051 Uiso 1 1 calc R U . . .
C48 C 0.6283(4) 0.2956(8) 0.74066(18) 0.0523(17) Uani 1 1 d . . . . .
C49 C 0.5385(3) 0.1366(6) 0.61442(18) 0.0403(13) Uani 1 1 d . . . . .
C50 C 0.5675(3) 0.1675(6) 0.58293(15) 0.0331(12) Uani 1 1 d . . . . .
C51 C 0.5241(2) 0.1882(4) 0.55176(12) 0.0368(9) Uani 1 1 d . . . . .
H51 H 0.4770 0.1816 0.5512 0.044 Uiso 1 1 calc R U . . .
C52 C 0.5489(2) 0.2183(4) 0.52168(12) 0.0349(9) Uani 1 1 d . . . . .
H52 H 0.5183 0.2330 0.5008 0.042 Uiso 1 1 calc R U . . .
C53 C 0.6180(3) 0.2276(5) 0.52112(14) 0.0301(11) Uani 1 1 d . . . . .
C54 C 0.6609(2) 0.2043(5) 0.55241(11) 0.0372(9) Uani 1 1 d . . . . .
H54 H 0.7082 0.2085 0.5530 0.045 Uiso 1 1 calc R U . . .
C55 C 0.6359(2) 0.1753(4) 0.58254(11) 0.0375(9) Uani 1 1 d . . . . .
H55 H 0.6663 0.1605 0.6034 0.045 Uiso 1 1 calc R U . . .
C56 C 0.6446(3) 0.2649(5) 0.48900(14) 0.0316(11) Uani 1 1 d . . . . .
C57 C 0.6027(2) 0.2856(5) 0.45762(12) 0.0405(10) Uani 1 1 d . . . . .
H57 H 0.5556 0.2743 0.4565 0.049 Uiso 1 1 calc R U . . .
C58 C 0.6274(3) 0.3222(5) 0.42779(13) 0.0445(11) Uani 1 1 d . . . . .
H58 H 0.5977 0.3367 0.4067 0.053 Uiso 1 1 calc R U . . .
C59 C 0.6955(3) 0.3373(6) 0.42917(14) 0.0382(12) Uani 1 1 d . . . . .
C60 C 0.7391(2) 0.3199(5) 0.45982(12) 0.0415(10) Uani 1 1 d . . . . .
H60 H 0.7861 0.3316 0.4606 0.050 Uiso 1 1 calc R U . . .
C61 C 0.7136(2) 0.2852(5) 0.48941(12) 0.0382(10) Uani 1 1 d . . . . .
H61 H 0.7436 0.2748 0.5106 0.046 Uiso 1 1 calc R U . . .
C62 C 0.7145(3) 0.3041(7) 0.78972(18) 0.0492(15) Uani 1 1 d . . . . .
H62A H 0.7486 0.3247 0.7748 0.059 Uiso 1 1 calc R U . . .
H62B H 0.7152 0.2044 0.7944 0.059 Uiso 1 1 calc R U . . .
C63 C 0.7296(4) 0.3830(7) 0.8234(2) 0.0531(16) Uani 1 1 d . . . . .
H63A H 0.7336 0.4807 0.8184 0.080 Uiso 1 1 calc R U . . .
H63B H 0.7719 0.3501 0.8368 0.080 Uiso 1 1 calc R U . . .
H63C H 0.6931 0.3692 0.8368 0.080 Uiso 1 1 calc R U . . .
Cl4 Cl 0.70754(8) 0.89814(18) 0.38397(4) 0.0540(4) Uani 1 1 d . . . . .
O10 O 0.5150(2) 0.5086(4) 0.61193(10) 0.0462(9) Uani 1 1 d . . . . .
O11 O 0.6533(3) 0.7114(8) 0.72040(16) 0.088(2) Uani 1 1 d . . . . .
O12 O 0.6443(2) 0.8366(5) 0.76675(11) 0.0406(9) Uani 1 1 d . . . . .
N7 N 0.5990(2) 0.8029(5) 0.64397(13) 0.0352(10) Uani 1 1 d . . . . .
N8 N 0.6359(3) 0.8904(6) 0.64695(17) 0.0487(13) Uani 1 1 d . . . . .
C64 C 0.5449(3) 0.6191(6) 0.61085(17) 0.0379(13) Uani 1 1 d . . . . .
C65 C 0.5568(3) 0.6996(6) 0.64215(16) 0.0383(13) Uani 1 1 d . . . . .
C66 C 0.5308(4) 0.6626(6) 0.67502(16) 0.0474(15) Uani 1 1 d . . . . .
H66A H 0.4907 0.6036 0.6690 0.057 Uiso 1 1 calc R U . . .
H66B H 0.5655 0.6083 0.6900 0.057 Uiso 1 1 calc R U . . .
C67 C 0.5124(3) 0.7827(7) 0.69529(15) 0.0374(13) Uani 1 1 d . . . . .
C68 C 0.4442(3) 0.8399(8) 0.68388(18) 0.0478(15) Uani 1 1 d . . . . .
H68A H 0.4387 0.8632 0.6592 0.072 Uiso 1 1 calc R U . . .
H68B H 0.4384 0.9225 0.6973 0.072 Uiso 1 1 calc R U . . .
H68C H 0.4104 0.7717 0.6876 0.072 Uiso 1 1 calc R U . . .
C69 C 0.5538(3) 0.8355(7) 0.72289(16) 0.0414(14) Uani 1 1 d . . . . .
H69 H 0.5379 0.9097 0.7350 0.050 Uiso 1 1 calc R U . . .
C70 C 0.6206(3) 0.7854(7) 0.73488(15) 0.0448(14) Uani 1 1 d . . . . .
C71 C 0.5696(3) 0.6608(6) 0.57909(15) 0.0328(11) Uani 1 1 d . . . . .
C72 C 0.5973(2) 0.5656(4) 0.55930(12) 0.0390(10) Uani 1 1 d . . . . .
H72 H 0.6023 0.4735 0.5671 0.047 Uiso 1 1 calc R U . . .
C73 C 0.6179(2) 0.6012(4) 0.52859(12) 0.0382(9) Uani 1 1 d . . . . .
H73 H 0.6373 0.5333 0.5159 0.046 Uiso 1 1 calc R U . . .
C74 C 0.6111(3) 0.7328(6) 0.51585(15) 0.0333(12) Uani 1 1 d . . . . .
C75 C 0.5819(2) 0.8311(4) 0.53539(12) 0.0355(9) Uani 1 1 d . . . . .
H75 H 0.5760 0.9225 0.5272 0.043 Uiso 1 1 calc R U . . .
C76 C 0.5617(2) 0.7950(4) 0.56647(12) 0.0360(9) Uani 1 1 d . . . . .
H76 H 0.5424 0.8623 0.5794 0.043 Uiso 1 1 calc R U . . .
C77 C 0.6334(3) 0.7718(6) 0.48267(15) 0.0342(12) Uani 1 1 d . . . . .
C78 C 0.6773(2) 0.6899(5) 0.46775(13) 0.0422(10) Uani 1 1 d . . . . .
H78 H 0.6924 0.6062 0.4787 0.051 Uiso 1 1 calc R U . . .
C79 C 0.6995(3) 0.7264(5) 0.43743(13) 0.0460(11) Uani 1 1 d . . . . .
H79 H 0.7291 0.6683 0.4276 0.055 Uiso 1 1 calc R U . . .
C80 C 0.6783(3) 0.8474(6) 0.42177(15) 0.0419(13) Uani 1 1 d . . . . .
C81 C 0.6341(3) 0.9324(5) 0.43492(13) 0.0442(11) Uani 1 1 d . . . . .
H81 H 0.6190 1.0151 0.4234 0.053 Uiso 1 1 calc R U . . .
C82 C 0.6118(2) 0.8939(5) 0.46551(12) 0.0392(10) Uani 1 1 d . . . . .
H82 H 0.5814 0.9516 0.4749 0.047 Uiso 1 1 calc R U . . .
C83 C 0.7112(3) 0.7941(7) 0.78211(17) 0.0445(14) Uani 1 1 d . . . . .
H83A H 0.7442 0.8213 0.7671 0.053 Uiso 1 1 calc R U . . .
H83B H 0.7131 0.6933 0.7850 0.053 Uiso 1 1 calc R U . . .
C84 C 0.7270(4) 0.8635(8) 0.8168(2) 0.0574(18) Uani 1 1 d . . . . .
H84A H 0.7288 0.9628 0.8134 0.086 Uiso 1 1 calc R U . . .
H84B H 0.7705 0.8311 0.8289 0.086 Uiso 1 1 calc R U . . .
H84C H 0.6919 0.8419 0.8306 0.086 Uiso 1 1 calc R U . . .


_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
Cl1 C17 1.733(6) . ?
O1 C1 1.221(7) . ?
O2 C7 1.221(7) . ?
O3 C7 1.322(8) . ?
O3 C20 1.454(8) . ?
N1 N2 1.128(7) . ?
N1 C2 1.321(8) . ?
C1 C2 1.433(8) . ?
C1 C8 1.517(8) . ?
C2 C3 1.509(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.516(9) . ?
C4 C5 1.501(10) . ?
C4 C6 1.305(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
C6 C7 1.498(8) . ?
C8 C9 1.360(8) . ?
C8 C13 1.400(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(7) . ?
C11 C12 1.412(7) . ?
C11 C14 1.492(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(7) . ?
C14 C19 1.396(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.370(7) . ?
C17 C18 1.386(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(6) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.480(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Cl2 C38 1.729(6) . ?
O4 C22 1.208(7) . ?
O5 C28 1.218(8) . ?
O6 C28 1.310(8) . ?
O6 C41 1.460(8) . ?
N3 N4 1.129(7) . ?
N3 C23 1.323(8) . ?
C22 C23 1.447(9) . ?
C22 C29 1.509(9) . ?
C23 C24 1.499(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.507(10) . ?
C25 C26 1.503(10) . ?
C25 C27 1.293(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C28 1.512(8) . ?
C29 C30 1.404(7) . ?
C29 C34 1.366(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(7) . ?
C32 C33 1.381(7) . ?
C32 C35 1.496(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(7) . ?
C35 C40 1.385(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.374(8) . ?
C38 C39 1.375(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.391(6) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.474(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Cl3 C59 1.747(6) . ?
O7 C49 1.245(8) . ?
O8 C48 1.178(8) . ?
O9 C48 1.347(8) . ?
O9 C62 1.446(8) . ?
N5 N6 1.117(8) . ?
N5 C43 1.315(8) . ?
C43 C44 1.506(8) . ?
C43 C49 1.439(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.499(9) . ?
C45 C46 1.467(10) . ?
C45 C47 1.373(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.430(10) . ?
C49 C50 1.476(9) . ?
C50 C51 1.395(7) . ?
C50 C55 1.383(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.381(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.400(7) . ?
C53 C54 1.398(7) . ?
C53 C56 1.488(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.384(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.387(7) . ?
C56 C61 1.403(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.387(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.373(7) . ?
C59 C60 1.377(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.382(6) . ?
C61 H61 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.512(10) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
Cl4 C80 1.749(6) . ?
O10 C64 1.240(7) . ?
O11 C70 1.182(8) . ?
O12 C70 1.356(8) . ?
O12 C83 1.447(7) . ?
N7 N8 1.126(7) . ?
N7 C65 1.315(8) . ?
C64 C65 1.441(9) . ?
C64 C71 1.468(9) . ?
C65 C66 1.508(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C67 1.496(9) . ?
C67 C68 1.486(9) . ?
C67 C69 1.355(9) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C70 1.438(9) . ?
C71 C72 1.384(7) . ?
C71 C76 1.400(7) . ?
C72 H72 0.9500 . ?
C72 C73 1.376(6) . ?
C73 H73 0.9500 . ?
C73 C74 1.377(7) . ?
C74 C75 1.413(7) . ?
C74 C77 1.489(8) . ?
C75 H75 0.9500 . ?
C75 C76 1.387(6) . ?
C76 H76 0.9500 . ?
C77 C78 1.389(7) . ?
C77 C82 1.402(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.380(6) . ?
C79 H79 0.9500 . ?
C79 C80 1.366(8) . ?
C80 C81 1.378(8) . ?
C81 H81 0.9500 . ?
C81 C82 1.394(6) . ?
C82 H82 0.9500 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.502(9) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 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
C7 O3 C20 115.3(5) . . ?
N2 N1 C2 175.4(6) . . ?
O1 C1 C2 119.9(6) . . ?
O1 C1 C8 119.7(5) . . ?
C2 C1 C8 120.3(5) . . ?
N1 C2 C1 119.8(5) . . ?
N1 C2 C3 119.5(5) . . ?
C1 C2 C3 120.6(5) . . ?
C2 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C2 C3 C4 112.3(5) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
C5 C4 C3 114.5(6) . . ?
C6 C4 C3 124.0(6) . . ?
C6 C4 C5 121.5(6) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6 116.7 . . ?
C4 C6 C7 126.7(6) . . ?
C7 C6 H6 116.7 . . ?
O2 C7 O3 124.4(6) . . ?
O2 C7 C6 124.0(6) . . ?
O3 C7 C6 111.6(5) . . ?
C9 C8 C1 118.7(5) . . ?
C9 C8 C13 119.4(5) . . ?
C13 C8 C1 121.7(5) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.5(4) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.4(4) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C12 116.3(5) . . ?
C10 C11 C14 122.6(5) . . ?
C12 C11 C14 121.1(5) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.4(4) . . ?
C13 C12 H12 119.3 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.9(4) . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C11 121.5(5) . . ?
C15 C14 C19 117.4(5) . . ?
C19 C14 C11 121.2(4) . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 122.0(5) . . ?
C16 C15 H15 119.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 119.9(5) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 Cl1 120.9(4) . . ?
C16 C17 C18 119.9(5) . . ?
C18 C17 Cl1 119.2(4) . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 H19 119.4 . . ?
C18 C19 C14 121.3(4) . . ?
C18 C19 H19 119.4 . . ?
O3 C20 H20A 110.3 . . ?
O3 C20 H20B 110.3 . . ?
O3 C20 C21 107.2(6) . . ?
H20A C20 H20B 108.5 . . ?
C21 C20 H20A 110.3 . . ?
C21 C20 H20B 110.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C28 O6 C41 115.8(5) . . ?
N4 N3 C23 176.2(7) . . ?
O4 C22 C23 120.2(6) . . ?
O4 C22 C29 120.7(5) . . ?
C23 C22 C29 119.2(5) . . ?
N3 C23 C22 119.0(5) . . ?
N3 C23 C24 118.9(6) . . ?
C22 C23 C24 120.9(5) . . ?
C23 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C23 C24 C25 113.9(6) . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C26 C25 C24 114.4(7) . . ?
C27 C25 C24 124.6(7) . . ?
C27 C25 C26 121.0(7) . . ?
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 . . ?
C25 C27 H27 116.6 . . ?
C25 C27 C28 126.8(6) . . ?
C28 C27 H27 116.6 . . ?
O5 C28 O6 125.1(6) . . ?
O5 C28 C27 123.3(6) . . ?
O6 C28 C27 111.5(5) . . ?
C30 C29 C22 117.4(5) . . ?
C34 C29 C22 123.8(5) . . ?
C34 C29 C30 118.7(5) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(4) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C35 120.3(5) . . ?
C33 C32 C31 118.3(5) . . ?
C33 C32 C35 121.4(5) . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.1(4) . . ?
C34 C33 H33 119.5 . . ?
C29 C34 C33 121.0(4) . . ?
C29 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C36 C35 C32 121.6(5) . . ?
C40 C35 C32 120.8(5) . . ?
C40 C35 C36 117.6(5) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.6(5) . . ?
C37 C36 H36 119.2 . . ?
C36 C37 H37 120.4 . . ?
C38 C37 C36 119.3(5) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 Cl2 119.0(4) . . ?
C37 C38 C39 120.5(5) . . ?
C39 C38 Cl2 120.5(4) . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.9(5) . . ?
C40 C39 H39 120.1 . . ?
C35 C40 C39 121.1(5) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
O6 C41 H41A 110.2 . . ?
O6 C41 H41B 110.2 . . ?
O6 C41 C42 107.6(6) . . ?
H41A C41 H41B 108.5 . . ?
C42 C41 H41A 110.2 . . ?
C42 C41 H41B 110.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 O9 C62 116.3(5) . . ?
N6 N5 C43 176.1(6) . . ?
N5 C43 C44 117.0(6) . . ?
N5 C43 C49 119.4(5) . . ?
C49 C43 C44 123.5(6) . . ?
C43 C44 H44A 109.1 . . ?
C43 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
C45 C44 C43 112.5(5) . . ?
C45 C44 H44A 109.1 . . ?
C45 C44 H44B 109.1 . . ?
C46 C45 C44 115.8(6) . . ?
C47 C45 C44 122.3(6) . . ?
C47 C45 C46 121.9(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47 117.6 . . ?
C45 C47 C48 124.8(7) . . ?
C48 C47 H47 117.6 . . ?
O8 C48 O9 120.9(7) . . ?
O8 C48 C47 128.5(7) . . ?
O9 C48 C47 110.6(6) . . ?
O7 C49 C43 119.0(6) . . ?
O7 C49 C50 119.6(6) . . ?
C43 C49 C50 121.3(5) . . ?
C51 C50 C49 118.7(5) . . ?
C55 C50 C49 123.4(5) . . ?
C55 C50 C51 117.9(5) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 C50 120.8(4) . . ?
C52 C51 H51 119.6 . . ?
C51 C52 H52 119.2 . . ?
C51 C52 C53 121.7(4) . . ?
C53 C52 H52 119.2 . . ?
C52 C53 C56 121.6(5) . . ?
C54 C53 C52 116.9(5) . . ?
C54 C53 C56 121.4(5) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 C53 121.2(4) . . ?
C55 C54 H54 119.4 . . ?
C50 C55 C54 121.5(4) . . ?
C50 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C57 C56 C53 122.1(5) . . ?
C57 C56 C61 116.8(5) . . ?
C61 C56 C53 121.1(5) . . ?
C56 C57 H57 119.0 . . ?
C56 C57 C58 122.0(5) . . ?
C58 C57 H57 119.0 . . ?
C57 C58 H58 120.4 . . ?
C59 C58 C57 119.2(5) . . ?
C59 C58 H58 120.4 . . ?
C58 C59 Cl3 119.9(4) . . ?
C58 C59 C60 121.0(5) . . ?
C60 C59 Cl3 119.1(4) . . ?
C59 C60 H60 120.5 . . ?
C59 C60 C61 119.1(5) . . ?
C61 C60 H60 120.5 . . ?
C56 C61 H61 119.1 . . ?
C60 C61 C56 121.9(4) . . ?
C60 C61 H61 119.1 . . ?
O9 C62 H62A 110.3 . . ?
O9 C62 H62B 110.3 . . ?
O9 C62 C63 107.2(5) . . ?
H62A C62 H62B 108.5 . . ?
C63 C62 H62A 110.3 . . ?
C63 C62 H62B 110.3 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C70 O12 C83 116.2(5) . . ?
N8 N7 C65 177.1(7) . . ?
O10 C64 C65 117.5(6) . . ?
O10 C64 C71 120.2(5) . . ?
C65 C64 C71 122.2(5) . . ?
N7 C65 C64 118.8(5) . . ?
N7 C65 C66 116.7(5) . . ?
C64 C65 C66 124.0(5) . . ?
C65 C66 H66A 108.7 . . ?
C65 C66 H66B 108.7 . . ?
H66A C66 H66B 107.6 . . ?
C67 C66 C65 114.4(5) . . ?
C67 C66 H66A 108.7 . . ?
C67 C66 H66B 108.7 . . ?
C68 C67 C66 115.6(6) . . ?
C69 C67 C66 123.1(6) . . ?
C69 C67 C68 121.2(6) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69 118.2 . . ?
C67 C69 C70 123.7(6) . . ?
C70 C69 H69 118.2 . . ?
O11 C70 O12 121.6(6) . . ?
O11 C70 C69 128.1(6) . . ?
O12 C70 C69 110.3(6) . . ?
C72 C71 C64 120.6(5) . . ?
C72 C71 C76 117.7(5) . . ?
C76 C71 C64 121.5(5) . . ?
C71 C72 H72 119.2 . . ?
C73 C72 C71 121.6(4) . . ?
C73 C72 H72 119.2 . . ?
C72 C73 H73 119.2 . . ?
C72 C73 C74 121.6(4) . . ?
C74 C73 H73 119.2 . . ?
C73 C74 C75 117.7(5) . . ?
C73 C74 C77 121.8(5) . . ?
C75 C74 C77 120.5(5) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 C74 120.5(4) . . ?
C76 C75 H75 119.7 . . ?
C71 C76 H76 119.6 . . ?
C75 C76 C71 120.9(4) . . ?
C75 C76 H76 119.6 . . ?
C78 C77 C74 121.4(5) . . ?
C78 C77 C82 117.3(5) . . ?
C82 C77 C74 121.3(5) . . ?
C77 C78 H78 119.0 . . ?
C79 C78 C77 121.9(5) . . ?
C79 C78 H78 119.0 . . ?
C78 C79 H79 120.4 . . ?
C80 C79 C78 119.1(5) . . ?
C80 C79 H79 120.4 . . ?
C79 C80 Cl4 120.0(5) . . ?
C79 C80 C81 121.9(5) . . ?
C81 C80 Cl4 118.1(5) . . ?
C80 C81 H81 120.8 . . ?
C80 C81 C82 118.3(5) . . ?
C82 C81 H81 120.8 . . ?
C77 C82 H82 119.3 . . ?
C81 C82 C77 121.4(5) . . ?
C81 C82 H82 119.3 . . ?
O12 C83 H83A 110.3 . . ?
O12 C83 H83B 110.3 . . ?
O12 C83 C84 107.0(5) . . ?
H83A C83 H83B 108.6 . . ?
C84 C83 H83A 110.3 . . ?
C84 C83 H83B 110.3 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 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
Cl1 C17 C18 C19 179.5(4) . . . . ?
O1 C1 C2 N1 177.4(6) . . . . ?
O1 C1 C2 C3 -5.2(9) . . . . ?
O1 C1 C8 C9 -39.7(8) . . . . ?
O1 C1 C8 C13 134.9(6) . . . . ?
N1 C2 C3 C4 -46.5(8) . . . . ?
C1 C2 C3 C4 136.2(6) . . . . ?
C1 C8 C9 C10 178.6(4) . . . . ?
C1 C8 C13 C12 -177.4(4) . . . . ?
C2 C1 C8 C9 136.2(6) . . . . ?
C2 C1 C8 C13 -49.2(8) . . . . ?
C2 C3 C4 C5 -85.2(7) . . . . ?
C2 C3 C4 C6 93.8(8) . . . . ?
C3 C4 C6 C7 -0.7(10) . . . . ?
C4 C6 C7 O2 -14.9(11) . . . . ?
C4 C6 C7 O3 165.2(6) . . . . ?
C5 C4 C6 C7 178.2(6) . . . . ?
C7 O3 C20 C21 -178.8(6) . . . . ?
C8 C1 C2 N1 1.6(9) . . . . ?
C8 C1 C2 C3 178.9(6) . . . . ?
C8 C9 C10 C11 -1.3(7) . . . . ?
C9 C8 C13 C12 -2.8(7) . . . . ?
C9 C10 C11 C12 -2.4(7) . . . . ?
C9 C10 C11 C14 178.4(4) . . . . ?
C10 C11 C12 C13 3.4(7) . . . . ?
C10 C11 C14 C15 2.2(7) . . . . ?
C10 C11 C14 C19 -177.5(5) . . . . ?
C11 C12 C13 C8 -0.9(7) . . . . ?
C11 C14 C15 C16 -178.8(5) . . . . ?
C11 C14 C19 C18 179.0(4) . . . . ?
C12 C11 C14 C15 -177.0(5) . . . . ?
C12 C11 C14 C19 3.3(7) . . . . ?
C13 C8 C9 C10 3.9(7) . . . . ?
C14 C11 C12 C13 -177.3(4) . . . . ?
C14 C15 C16 C17 -0.6(8) . . . . ?
C15 C14 C19 C18 -0.8(7) . . . . ?
C15 C16 C17 Cl1 -179.3(4) . . . . ?
C15 C16 C17 C18 -0.1(8) . . . . ?
C16 C17 C18 C19 0.3(8) . . . . ?
C17 C18 C19 C14 0.1(7) . . . . ?
C19 C14 C15 C16 1.0(7) . . . . ?
C20 O3 C7 O2 2.1(10) . . . . ?
C20 O3 C7 C6 -178.0(5) . . . . ?
Cl2 C38 C39 C40 178.8(4) . . . . ?
O4 C22 C23 N3 -166.5(6) . . . . ?
O4 C22 C23 C24 1.2(9) . . . . ?
O4 C22 C29 C30 41.8(8) . . . . ?
O4 C22 C29 C34 -134.8(6) . . . . ?
N3 C23 C24 C25 -47.2(9) . . . . ?
C22 C23 C24 C25 145.1(6) . . . . ?
C22 C29 C30 C31 -178.2(5) . . . . ?
C22 C29 C34 C33 177.1(5) . . . . ?
C23 C22 C29 C30 -138.0(6) . . . . ?
C23 C22 C29 C34 45.4(8) . . . . ?
C23 C24 C25 C26 -80.7(8) . . . . ?
C23 C24 C25 C27 98.7(8) . . . . ?
C24 C25 C27 C28 -1.7(10) . . . . ?
C25 C27 C28 O5 -18.5(11) . . . . ?
C25 C27 C28 O6 161.8(6) . . . . ?
C26 C25 C27 C28 177.6(6) . . . . ?
C28 O6 C41 C42 -173.7(6) . . . . ?
C29 C22 C23 N3 13.3(9) . . . . ?
C29 C22 C23 C24 -179.0(6) . . . . ?
C29 C30 C31 C32 1.2(7) . . . . ?
C30 C29 C34 C33 0.5(8) . . . . ?
C30 C31 C32 C33 -0.1(7) . . . . ?
C30 C31 C32 C35 -179.5(4) . . . . ?
C31 C32 C33 C34 -0.8(7) . . . . ?
C31 C32 C35 C36 16.2(8) . . . . ?
C31 C32 C35 C40 -163.4(5) . . . . ?
C32 C33 C34 C29 0.6(7) . . . . ?
C32 C35 C36 C37 178.6(5) . . . . ?
C32 C35 C40 C39 -178.1(5) . . . . ?
C33 C32 C35 C36 -163.2(5) . . . . ?
C33 C32 C35 C40 17.2(8) . . . . ?
C34 C29 C30 C31 -1.4(8) . . . . ?
C35 C32 C33 C34 178.6(5) . . . . ?
C35 C36 C37 C38 -0.6(8) . . . . ?
C36 C35 C40 C39 2.3(8) . . . . ?
C36 C37 C38 Cl2 -178.2(4) . . . . ?
C36 C37 C38 C39 2.4(8) . . . . ?
C37 C38 C39 C40 -1.9(8) . . . . ?
C38 C39 C40 C35 -0.5(8) . . . . ?
C40 C35 C36 C37 -1.7(8) . . . . ?
C41 O6 C28 O5 3.7(10) . . . . ?
C41 O6 C28 C27 -176.6(5) . . . . ?
Cl3 C59 C60 C61 179.1(4) . . . . ?
O7 C49 C50 C51 44.3(8) . . . . ?
O7 C49 C50 C55 -134.9(6) . . . . ?
N5 C43 C44 C45 48.7(8) . . . . ?
N5 C43 C49 O7 -172.4(6) . . . . ?
N5 C43 C49 C50 9.4(9) . . . . ?
C43 C44 C45 C46 80.9(7) . . . . ?
C43 C44 C45 C47 -100.9(7) . . . . ?
C43 C49 C50 C51 -137.6(6) . . . . ?
C43 C49 C50 C55 43.3(8) . . . . ?
C44 C43 C49 O7 4.3(10) . . . . ?
C44 C43 C49 C50 -173.9(6) . . . . ?
C44 C45 C47 C48 1.7(10) . . . . ?
C45 C47 C48 O8 17.5(13) . . . . ?
C45 C47 C48 O9 -163.3(6) . . . . ?
C46 C45 C47 C48 179.8(6) . . . . ?
C48 O9 C62 C63 174.5(6) . . . . ?
C49 C43 C44 C45 -128.0(7) . . . . ?
C49 C50 C51 C52 179.6(5) . . . . ?
C49 C50 C55 C54 179.9(5) . . . . ?
C50 C51 C52 C53 0.7(7) . . . . ?
C51 C50 C55 C54 0.7(7) . . . . ?
C51 C52 C53 C54 0.4(7) . . . . ?
C51 C52 C53 C56 -177.8(4) . . . . ?
C52 C53 C54 C55 -0.9(7) . . . . ?
C52 C53 C56 C57 -3.3(8) . . . . ?
C52 C53 C56 C61 174.6(5) . . . . ?
C53 C54 C55 C50 0.3(7) . . . . ?
C53 C56 C57 C58 179.1(5) . . . . ?
C53 C56 C61 C60 -180.0(4) . . . . ?
C54 C53 C56 C57 178.6(5) . . . . ?
C54 C53 C56 C61 -3.5(7) . . . . ?
C55 C50 C51 C52 -1.3(7) . . . . ?
C56 C53 C54 C55 177.2(4) . . . . ?
C56 C57 C58 C59 0.7(8) . . . . ?
C57 C56 C61 C60 -2.0(7) . . . . ?
C57 C58 C59 Cl3 -180.0(4) . . . . ?
C57 C58 C59 C60 -1.6(8) . . . . ?
C58 C59 C60 C61 0.8(8) . . . . ?
C59 C60 C61 C56 1.1(7) . . . . ?
C61 C56 C57 C58 1.1(7) . . . . ?
C62 O9 C48 O8 -2.6(10) . . . . ?
C62 O9 C48 C47 178.2(6) . . . . ?
Cl4 C80 C81 C82 -178.5(4) . . . . ?
O10 C64 C65 N7 167.1(6) . . . . ?
O10 C64 C65 C66 -4.7(9) . . . . ?
O10 C64 C71 C72 -38.8(8) . . . . ?
O10 C64 C71 C76 136.6(6) . . . . ?
N7 C65 C66 C67 42.2(8) . . . . ?
C64 C65 C66 C67 -145.8(6) . . . . ?
C64 C71 C72 C73 176.9(5) . . . . ?
C64 C71 C76 C75 -176.3(5) . . . . ?
C65 C64 C71 C72 138.1(6) . . . . ?
C65 C64 C71 C76 -46.5(8) . . . . ?
C65 C66 C67 C68 83.6(7) . . . . ?
C65 C66 C67 C69 -98.0(7) . . . . ?
C66 C67 C69 C70 2.4(10) . . . . ?
C67 C69 C70 O11 13.7(12) . . . . ?
C67 C69 C70 O12 -166.9(6) . . . . ?
C68 C67 C69 C70 -179.3(6) . . . . ?
C70 O12 C83 C84 179.5(6) . . . . ?
C71 C64 C65 N7 -9.9(9) . . . . ?
C71 C64 C65 C66 178.3(6) . . . . ?
C71 C72 C73 C74 -0.9(7) . . . . ?
C72 C71 C76 C75 -0.7(7) . . . . ?
C72 C73 C74 C75 -0.1(8) . . . . ?
C72 C73 C74 C77 179.9(5) . . . . ?
C73 C74 C75 C76 0.7(7) . . . . ?
C73 C74 C77 C78 -17.1(8) . . . . ?
C73 C74 C77 C82 163.9(5) . . . . ?
C74 C75 C76 C71 -0.3(7) . . . . ?
C74 C77 C78 C79 -178.5(5) . . . . ?
C74 C77 C82 C81 178.3(5) . . . . ?
C75 C74 C77 C78 162.9(5) . . . . ?
C75 C74 C77 C82 -16.0(8) . . . . ?
C76 C71 C72 C73 1.3(7) . . . . ?
C77 C74 C75 C76 -179.3(4) . . . . ?
C77 C78 C79 C80 0.7(8) . . . . ?
C78 C77 C82 C81 -0.7(7) . . . . ?
C78 C79 C80 Cl4 178.3(4) . . . . ?
C78 C79 C80 C81 -1.7(8) . . . . ?
C79 C80 C81 C82 1.4(8) . . . . ?
C80 C81 C82 C77 -0.2(8) . . . . ?
C82 C77 C78 C79 0.5(8) . . . . ?
C83 O12 C70 O11 -0.8(10) . . . . ?
C83 O12 C70 C69 179.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54(2)
2 0.46(2)

