# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_zhous_191118
_database_code_depnum_ccdc_archive 'CCDC 2022220'
loop_
_audit_author_name
_audit_author_address
zsoxide
;Sun Yat sen University
China
;
_audit_update_record             
;
2020-08-08 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_audit_creation_date             2019-11-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H10 N2 O2'
_chemical_formula_sum            'C16 H10 N2 O2'
_chemical_formula_weight         262.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.0020(3)
_cell_length_b                   7.4177(2)
_cell_length_c                   42.7748(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.813(2)
_cell_angle_gamma                90
_cell_volume                     4690.35(18)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    17305
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.0000
_cell_measurement_theta_min      4.1750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1927
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            168920
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.186
_diffrn_reflns_theta_min         2.096
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -68.00   0.50    0.05    --  -46.12-130.00-120.00   70
  2  ω   -114.00 -89.00   0.50    0.05    --  -46.12-140.00  65.00   50
  3  ω    -93.00 -41.00   0.50    0.05    --  -46.12 130.00 -48.00  104
  4  ω   -103.00 -20.00   0.50    0.05    --  -46.12 140.00 125.00  166
  5  ω     34.00  60.00   0.50    0.05    --   46.12-130.00-120.00   52
  6  ω     40.00  66.00   0.50    0.05    --   46.12-140.00  65.00   52
  7  ω     78.00 103.00   0.50    0.05    --   46.12 140.00 125.00   50
  8  ω     72.00  97.00   0.50    0.05    --   46.12 130.00 -48.00   50
  9  ω   -145.00-120.00   0.50    0.05    -- -100.00-130.00-120.00   50
 10  ω    -78.00 -53.00   0.50    0.05    -- -100.00 140.00 125.00   50
 11  ω    -92.00 -58.00   0.50    0.05    -- -100.00 130.00 -48.00   68
 12  ω   -115.00 -84.00   0.50    0.05    -- -100.00-140.00  65.00   62
 13  ω     59.00  86.00   0.50    0.05    --  105.44-130.00-120.00   54
 14  ω     79.00 134.00   0.50    0.05    --  105.44 130.00 -48.00  110
 15  ω     34.00 127.00   0.50    0.05    --  105.44-140.00  65.00  186
 16  ω     98.00 123.00   0.50    0.05    --  105.44 140.00 125.00   50
 17  ω   -117.00 -81.00   0.50    0.05    --  -46.12-125.00 -60.00   72
 18  ω     29.00 118.00   0.50    0.05    --   46.12  77.00 150.00  178
 19  ω     87.00 115.00   0.50    0.05    --   46.12  77.00 -60.00   56
 20  ω     24.00  73.00   0.50    0.05    --   46.12  77.00 -60.00   98
 21  ω     88.00 116.00   0.50    0.05    --   46.12  57.00-150.00   56
 22  ω   -116.00 -29.00   0.50    0.05    -- -100.00 125.00  90.00  174
 23  ω   -116.00 -25.00   0.50    0.05    -- -100.00  15.00  30.00  182
 24  ω   -166.00-123.00   0.50    0.05    -- -100.00 -45.00 -60.00   86
 25  ω   -164.00 -77.00   0.50    0.05    -- -100.00 -77.00-120.00  174
 26  ω    -74.00 -31.00   0.50    0.05    -- -100.00  45.00 120.00   86
 27  ω   -108.00 -71.00   0.50    0.05    -- -100.00  45.00-180.00   74
 28  ω   -113.00 -88.00   0.50    0.05    -- -100.00 -45.00 -60.00   50
 29  ω     34.00 108.00   0.50    0.05    --  105.44 -61.00-150.00  148
 30  ω     49.00 106.00   0.50    0.05    --  105.44 -94.00 -90.00  114
 31  ω     33.00 119.00   0.50    0.05    --  105.44 -61.00  30.00  172
 32  ω     87.00 168.00   0.50    0.05    --  105.44  77.00  30.00  162
 33  ω     94.00 120.00   0.50    0.05    --  105.44 -45.00-150.00   52
 34  ω     34.00 106.00   0.50    0.05    --  105.44-125.00-150.00  144
 35  ω   -117.00 -92.00   0.50    0.10    --  -46.37-130.00-120.00   50
 36  ω    -13.00  12.00   0.50    0.10    --   20.00  96.00  96.20   50
 37  ω    -10.00  15.00   0.50    0.10    --   20.00  91.00-142.00   50
 38  ω      5.00  30.00   0.50    0.10    --   36.00  93.00-158.54   50
 39  ω      9.00  35.00   0.50    0.10    --   40.00  93.00  80.24   52
 40  ω      9.00  34.00   0.50    0.10    --   40.00  93.00   5.98   50
 41  ω    -70.00 -35.00   0.50    0.10    --  -46.37 -38.00   0.00   70
 42  ω    -52.00 -23.00   0.50    0.10    --  -46.37 -77.00 -90.00   58
 43  ω     80.00 121.00   0.50    0.10    --   46.37  19.00  60.00   82
 44  ω     76.00 110.00   0.50    0.10    --   46.37  38.00 120.00   68
 45  ω     34.00  66.00   0.50    0.10    --   46.37  38.00 120.00   64
 46  ω     37.00  63.00   0.50    0.10    --   46.37  19.00  60.00   52
 47  ω     19.00  44.00   0.50    0.10    --   48.00  88.00-150.02   50
 48  ω     28.00  54.00   0.50    0.10    --   52.00  78.00  41.32   52
 49  ω     26.00  64.00   0.50    0.10    --   52.00  82.00  -2.00   76
 50  ω    -56.00 -31.00   0.50    0.10    --  -56.00 -79.00-156.93   50
 51  ω     35.00  60.00   0.50    0.10    --   56.00  74.00  96.30   50
 52  ω     32.00  58.00   0.50    0.10    --   56.00  81.00  54.28   52
 53  ω     97.00 123.00   0.50    0.10    --   56.00  74.00  96.30   52
 54  ω     31.00  57.00   0.50    0.10    --   56.00  79.00 157.64   52
 55  ω     35.00  60.00   0.50    0.10    --   60.00  81.00 122.20   50
 56  ω     39.00  64.00   0.50    0.10    --   60.00  70.00  14.79   50
 57  ω     35.00  61.00   0.50    0.10    --   60.00  79.00 -67.61   52
 58  ω    -70.00 -44.00   0.50    0.10    --  -64.00 -69.00  26.85   52
 59  ω     43.00  69.00   0.50    0.10    --   64.00  76.00-102.63   52
 60  ω     46.00  72.00   0.50    0.10    --   64.00  77.00 120.29   52
 61  ω    -73.00 -47.00   0.50    0.10    --  -68.00 -69.00  11.01   52
 62  ω    -75.00 -47.00   0.50    0.10    --  -72.00 -83.00 107.52   56
 63  ω    -72.00 -46.00   0.50    0.10    --  -72.00 -83.00 -48.70   52
 64  ω    -72.00 -46.00   0.50    0.10    --  -72.00 -82.00-171.59   52
 65  ω    -71.00 -45.00   0.50    0.10    --  -72.00 -83.00   4.61   52
 66  ω     49.00  75.00   0.50    0.10    --   72.00  76.00-177.43   52
 67  ω    -79.00 -53.00   0.50    0.30    --  -76.00 -74.00 -93.94   52
 68  ω    -80.00 -54.00   0.50    0.30    --  -76.00 -73.00  14.78   52
 69  ω    -77.00 -51.00   0.50    0.30    --  -76.00 -83.00-175.32   52
 70  ω    -77.00 -51.00   0.50    0.30    --  -76.00 -82.00 -19.82   52
 71  ω    -90.00 -64.00   0.50    0.30    --  -80.00 -60.00-128.21   52
 72  ω    -82.00 -56.00   0.50    0.30    --  -80.00 -82.00-133.10   52
 73  ω    -85.00 -59.00   0.50    0.30    --  -80.00 -73.00 146.71   52
 74  ω    -82.00 -56.00   0.50    0.30    --  -80.00 -76.00 138.72   52
 75  ω    -81.00 -55.00   0.50    0.30    --  -80.00 -83.00  71.64   52
 76  ω    -88.00 -62.00   0.50    0.30    --  -84.00 -75.00 -23.27   52
 77  ω    -89.00 -61.00   0.50    0.30    --  -84.00 -74.00  86.60   56
 78  ω    -89.00 -61.00   0.50    0.30    --  -84.00 -75.00   0.01   56
 79  ω    -87.00 -61.00   0.50    0.30    --  -84.00 -74.00 -88.27   52
 80  ω    -92.00 -66.00   0.50    0.30    --  -88.00 -75.00 -35.15   52
 81  ω    -92.00 -66.00   0.50    0.30    --  -88.00 -72.00  52.98   52
 82  ω    -91.00 -65.00   0.50    0.30    --  -88.00 -76.00  44.49   52
 83  ω    -96.00 -70.00   0.50    0.30    --  -88.00 -61.00 156.92   52
 84  ω    -95.00 -69.00   0.50    0.30    --  -92.00 -75.00 -39.59   52
 85  ω    -95.00 -69.00   0.50    0.30    --  -92.00 -74.00-127.96   52
 86  ω    -93.00 -66.00   0.50    0.30    --  -92.00 -81.00  35.90   54
 87  ω   -103.00 -77.00   0.50    0.30    -- -100.00 -79.00 -30.77   52
 88  ω   -107.00 -78.00   0.50    0.30    -- -100.00 -77.00-180.00   58
 89  ω   -135.00-109.00   0.50    0.30    -- -100.00 -74.00   5.78   52
 90  ω   -140.00-114.00   0.50    0.30    -- -100.00 -77.00-180.00   52
 91  ω   -130.00 -83.00   0.50    0.30    -- -100.00 -64.00 -29.67   94
 92  ω   -100.00 -74.00   0.50    0.30    -- -100.00 -83.00-109.94   52
 93  ω   -102.00 -77.00   0.50    0.30    -- -100.00 -74.00   5.78   50
 94  ω   -172.00-146.00   0.50    0.30    -- -100.00 -83.00-109.94   52
 95  ω   -113.00 -74.00   0.50    0.30    -- -100.00 -82.00 139.61   78
 96  ω   -136.00 -78.00   0.50    0.30    -- -100.00 -76.00 143.37  116
 97  ω   -126.00 -76.00   0.50    0.30    -- -100.00 -77.00 -60.00  100
 98  ω   -137.00 -77.00   0.50    0.30    -- -100.00 -76.00 103.96  120
 99  ω   -158.00-133.00   0.50    0.30    -- -100.00 -77.00 -60.00   50
100  ω   -121.00 -77.00   0.50    0.30    -- -100.00 -77.00  60.00   88
101  ω   -108.00 -82.00   0.50    0.30    -- -100.00 -77.00 -90.00   52
102  ω   -158.00-119.00   0.50    0.30    -- -100.00 -82.00 139.61   78
103  ω   -151.00-125.00   0.50    0.30    -- -100.00 -82.00  88.67   52
104  ω   -141.00 -84.00   0.50    0.30    -- -100.00 -61.00-180.00  114
105  ω   -106.00 -80.00   0.50    0.30    -- -100.00 -71.00  -0.87   52
106  ω   -118.00 -84.00   0.50    0.30    -- -100.00 -54.00-131.83   68
107  ω   -171.00-144.00   0.50    0.30    -- -100.00 -54.00-131.83   54
108  ω   -119.00 -77.00   0.50    0.30    -- -100.00 -82.00  88.67   84
109  ω   -111.00 -73.00   0.50    0.30    -- -100.00 -83.00-125.84   76
110  ω   -109.00 -76.00   0.50    0.30    -- -100.00 -83.00 162.09   66
111  ω   -101.00 -76.00   0.50    0.30    -- -100.00 -78.00 -43.64   50
112  ω   -133.00 -80.00   0.50    0.30    -- -100.00 -77.00 120.00  106
113  ω   -161.00-136.00   0.50    0.30    -- -100.00 -83.00 162.09   50
114  ω   -102.00 -76.00   0.50    0.30    -- -100.00 -76.00 -86.31   52
115  ω   -150.00-124.00   0.50    0.30    -- -100.00 -76.00 -86.31   52
116  ω   -103.00 -77.00   0.50    0.30    -- -100.00 -77.00-150.00   52
117  ω   -112.00 -78.00   0.50    0.30    -- -100.00 -73.00 157.10   68
118  ω   -172.00-146.00   0.50    0.30    -- -100.00 -77.00-150.00   52
119  ω     76.00 112.00   0.50    0.30    --  107.00-125.00 -90.00   72
120  ω     34.00  66.00   0.50    0.30    --  107.00-125.00 -90.00   64
121  ω    139.00 171.00   0.50    0.30    --  107.00  77.00 -60.00   64
122  ω     79.00 105.00   0.50    0.30    --  107.00 -94.00 150.00   52
123  ω     50.00 103.00   0.50    0.30    --  107.00 -94.00  60.00  106
124  ω     35.00  61.00   0.50    0.30    --  107.00 -94.00 150.00   52
125  ω     90.00 134.00   0.50    0.30    --  107.00  77.00 -60.00   88
126  ω    120.00 155.00   0.50    0.30    --  107.00  77.00   0.00   70
127  ω     34.00  61.00   0.50    0.30    --  107.00 -94.00   0.00   54
128  ω     92.00 118.00   0.50    0.30    --  107.00  77.00   0.00   52
129  ω    139.00 166.00   0.50    0.30    --  107.00  61.00-150.00   54
130  ω     84.00 109.00   0.50    0.30    --  107.00 -94.00 -30.00   50
131  ω     46.00  72.00   0.50    0.30    --  107.00 -94.00 -30.00   52
132  ω     90.00 136.00   0.50    0.30    --  107.00  61.00-150.00   92
133  ω    111.00 155.00   0.50    0.30    --  107.00 125.00  30.00   88
134  ω     93.00 162.00   0.50    0.30    --  107.00  61.00 -90.00  138
135  ω      5.00  36.00   0.50    0.10    --   36.00  93.00-158.54   62
136  ω      9.00  36.00   0.50    0.10    --   40.00  93.00  80.24   54
137  ω      9.00  36.00   0.50    0.10    --   40.00  93.00   5.98   54
138  ω   -118.00 -30.00   0.50    0.10    --  -46.37 -57.00 -30.00  176
139  ω     19.00  45.00   0.50    0.10    --   48.00  88.00-150.02   52
140  ω     31.00 129.00   0.50    0.10    --   56.00  79.00 157.64  196
141  ω   -145.00 -50.00   0.50    0.10    --  -72.00 -72.00  94.43  190
142  ω   -145.00 -48.00   0.50    0.10    --  -72.00 -77.00-168.23  194
143  ω   -145.00 -45.00   0.50    0.10    --  -72.00 -83.00 -48.70  200
144  ω   -145.00 -56.00   0.50    0.10    --  -72.00 -55.00 -53.35  178
145  ω   -145.00 -52.00   0.50    0.10    --  -72.00 -68.00-115.39  186
146  ω   -117.00 -92.00   0.50    0.10    --  -46.37-130.00-120.00   50
147  ω    -80.00 -55.00   0.50    0.10    --  -46.37 130.00 -48.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0432603000
_diffrn_orient_matrix_UB_12      0.0667947000
_diffrn_orient_matrix_UB_13      -0.0332316000
_diffrn_orient_matrix_UB_21      0.0943751000
_diffrn_orient_matrix_UB_22      0.0114890000
_diffrn_orient_matrix_UB_23      -0.0095594000
_diffrn_orient_matrix_UB_31      -0.0091231000
_diffrn_orient_matrix_UB_32      -0.1962944000
_diffrn_orient_matrix_UB_33      -0.0118199000
_diffrn_oxdiff_digest_frames     
;
0192bbd18f885a6c95d0b080a98de24a6b11088eb4e
;
_diffrn_oxdiff_digest_hkl        
;
0137e2b072904c8d636aeaaacb022ec0f1317f
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4707
_reflns_number_total             9707
_reflns_odcompleteness_completeness 99.99
_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 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_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         1.004
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.00006(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         9707
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1444
_refine_ls_R_factor_gt           0.0945
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2660
_refine_ls_wR_factor_ref         0.3277
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N30(H30), N18(H18), N57(H57), N70(H70), C27(H27), C34(H34), C37(H37), C6(H6),
 C24(H24), C13(H13), C14(H14), C35(H35), C55(H55), C7(H7), C66(H66), C10(H10),
 C54(H54), C25(H25), C77(H77), C65(H65), C75(H75), C36(H36), C5(H5), C15(H15),
 C74(H74), C4(H4), C76(H76), C52(H52), C31(H31), C53(H53), C47(H47), C45(H45),
 C71(H71), C46(H46), C58(H58), C16(H16), C44(H44), C26(H26), C64(H64), C67(H67)
;
_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
O20 O 0.82798(14) 0.8371(4) 0.45074(5) 0.0366(6) Uani 1 1 d . . . . .
O39 O 0.37613(15) 0.2880(4) 0.49370(5) 0.0376(6) Uani 1 1 d . . . . .
O40 O 0.67222(14) 0.3399(4) 0.54939(5) 0.0368(6) Uani 1 1 d . . . . .
O59 O 0.87333(14) 0.4626(3) 0.75636(5) 0.0319(5) Uani 1 1 d . . . . .
O80 O 0.37369(14) 0.5366(3) 0.75655(5) 0.0323(5) Uani 1 1 d . . . . .
O19 O 1.12303(14) 0.7871(4) 0.50632(5) 0.0366(6) Uani 1 1 d . . . . .
O79 O 0.07794(14) 0.5886(3) 0.70077(5) 0.0321(5) Uani 1 1 d . . . . .
O60 O 0.57785(14) 0.4094(3) 0.70048(5) 0.0330(5) Uani 1 1 d . . . . .
N30 N 0.68915(18) 0.0916(4) 0.46396(6) 0.0343(7) Uani 1 1 d . . . . .
H30 H 0.742450 0.065741 0.460454 0.041 Uiso 1 1 calc R . . . .
N69 N 0.16398(16) 0.5886(4) 0.70952(6) 0.0283(6) Uani 1 1 d . . . . .
N49 N 0.66413(16) 0.4104(4) 0.70936(6) 0.0276(6) Uani 1 1 d . . . . .
N29 N 0.58561(17) 0.3403(4) 0.54061(6) 0.0324(6) Uani 1 1 d . . . . .
N18 N 0.81137(19) 0.5918(4) 0.53628(7) 0.0371(7) Uani 1 1 d . . . . .
H18 H 0.758204 0.565877 0.539916 0.044 Uiso 1 1 calc R . . . .
N57 N 0.56100(17) 0.6573(4) 0.78596(6) 0.0314(6) Uani 1 1 d . . . . .
H57 H 0.507913 0.684042 0.789571 0.038 Uiso 1 1 calc R . . . .
N70 N 0.06099(17) 0.3404(4) 0.78607(6) 0.0312(6) Uani 1 1 d . . . . .
H70 H 0.007852 0.314265 0.789698 0.037 Uiso 1 1 calc R . . . .
N9 N 0.91377(17) 0.8372(4) 0.45959(6) 0.0320(6) Uani 1 1 d . . . . .
C3 C 1.0606(2) 0.8978(5) 0.45430(8) 0.0294(8) Uani 1 1 d . . . . .
C22 C 0.4411(2) 0.3159(5) 0.51424(8) 0.0262(7) Uani 1 1 d . . . . .
C8 C 0.9720(2) 0.9098(5) 0.43906(8) 0.0284(7) Uani 1 1 d . . . . .
C11 C 0.9216(2) 0.6911(5) 0.51153(8) 0.0280(7) Uani 1 1 d . . . . .
C17 C 0.8905(2) 0.5601(5) 0.55684(8) 0.0280(7) Uani 1 1 d . . . . .
C33 C 0.5380(2) 0.1212(5) 0.45792(8) 0.0291(8) Uani 1 1 d . . . . .
C1 C 0.9618(2) 0.7737(5) 0.48684(7) 0.0298(7) Uani 1 1 d . . . . .
C27 C 0.5517(2) 0.4786(5) 0.59128(8) 0.0308(8) Uani 1 1 d . . . . .
H27 H 0.611920 0.487750 0.600990 0.037 Uiso 1 1 calc R . . . .
C34 C 0.4499(2) 0.0987(5) 0.44132(8) 0.0305(8) Uani 1 1 d . . . . .
H34 H 0.400375 0.133299 0.450339 0.037 Uiso 1 1 calc R . . . .
C50 C 0.6713(2) 0.5550(5) 0.76118(7) 0.0273(7) Uani 1 1 d . . . . .
C72 C 0.1716(2) 0.4433(5) 0.76127(7) 0.0267(7) Uani 1 1 d . . . . .
C37 C 0.5973(3) -0.0190(5) 0.41351(8) 0.0327(8) Uani 1 1 d . . . . .
H37 H 0.646273 -0.058606 0.404659 0.039 Uiso 1 1 calc R . . . .
C6 C 1.0184(3) 1.0417(5) 0.39453(8) 0.0342(8) Uani 1 1 d . . . . .
H6 H 1.005495 1.090525 0.374239 0.041 Uiso 1 1 calc R . . . .
C78 C 0.1410(2) 0.3068(5) 0.80652(8) 0.0320(8) Uani 1 1 d . . . . .
C12 C 0.9638(2) 0.6184(5) 0.54210(8) 0.0288(8) Uani 1 1 d . . . . .
C24 C 0.3692(2) 0.4516(5) 0.56071(8) 0.0320(8) Uani 1 1 d . . . . .
H24 H 0.309236 0.444968 0.550640 0.038 Uiso 1 1 calc R . . . .
C32 C 0.5778(2) 0.1947(5) 0.48882(8) 0.0270(7) Uani 1 1 d . . . . .
C38 C 0.6103(2) 0.0579(5) 0.44351(8) 0.0311(8) Uani 1 1 d . . . . .
C13 C 1.0508(2) 0.5986(5) 0.55906(8) 0.0316(8) Uani 1 1 d . . . . .
H13 H 1.100303 0.634522 0.550147 0.038 Uiso 1 1 calc R . . . .
C51 C 0.7138(2) 0.6302(5) 0.79195(7) 0.0278(7) Uani 1 1 d . . . . .
C2 C 1.0587(2) 0.8120(5) 0.48547(8) 0.0296(8) Uani 1 1 d . . . . .
C14 C 1.0636(3) 0.5254(5) 0.58924(8) 0.0343(8) Uani 1 1 d . . . . .
H14 H 1.122099 0.509895 0.600271 0.041 Uiso 1 1 calc R . . . .
C35 C 0.4377(2) 0.0234(5) 0.41104(8) 0.0299(8) Uani 1 1 d . . . . .
H35 H 0.379456 0.011827 0.399631 0.036 Uiso 1 1 calc R . . . .
C62 C 0.3082(2) 0.5630(5) 0.73560(8) 0.0298(8) Uani 1 1 d . . . . .
C73 C 0.2135(2) 0.3694(5) 0.79202(7) 0.0284(7) Uani 1 1 d . . . . .
C55 C 0.6521(3) 0.7619(5) 0.83713(8) 0.0336(8) Uani 1 1 d . . . . .
H55 H 0.602868 0.799706 0.846038 0.040 Uiso 1 1 calc R . . . .
C63 C 0.3107(2) 0.6473(5) 0.70416(7) 0.0282(7) Uani 1 1 d . . . . .
C43 C 0.8119(2) 0.3533(5) 0.70394(7) 0.0282(7) Uani 1 1 d . . . . .
C28 C 0.5275(2) 0.4102(5) 0.56122(8) 0.0275(7) Uani 1 1 d . . . . .
C56 C 0.6412(2) 0.6887(5) 0.80661(8) 0.0289(7) Uani 1 1 d . . . . .
C7 C 0.9463(2) 0.9795(5) 0.40928(8) 0.0331(8) Uani 1 1 d . . . . .
H7 H 0.886149 0.985769 0.399442 0.040 Uiso 1 1 calc R . . . .
C66 C 0.2677(3) 0.7913(6) 0.64415(8) 0.0355(9) Uani 1 1 d . . . . .
H66 H 0.254327 0.839059 0.623789 0.043 Uiso 1 1 calc R . . . .
C10 C 0.8291(2) 0.6691(5) 0.50967(7) 0.0318(7) Uani 1 1 d . . . . .
H10 H 0.785703 0.702982 0.492480 0.038 Uiso 1 1 calc R . . . .
C42 C 0.8080(2) 0.4349(5) 0.73551(8) 0.0284(7) Uani 1 1 d . . . . .
C54 C 0.7402(3) 0.7756(5) 0.85352(9) 0.0365(9) Uani 1 1 d . . . . .
H54 H 0.750572 0.818865 0.874225 0.044 Uiso 1 1 calc R . . . .
C25 C 0.3925(3) 0.5209(5) 0.59164(9) 0.0353(8) Uani 1 1 d . . . . .
H25 H 0.346791 0.559030 0.602331 0.042 Uiso 1 1 calc R . . . .
C68 C 0.2229(2) 0.6602(5) 0.68858(7) 0.0285(7) Uani 1 1 d . . . . .
C77 C 0.1531(3) 0.2303(5) 0.83664(8) 0.0341(8) Uani 1 1 d . . . . .
H77 H 0.104170 0.190009 0.845469 0.041 Uiso 1 1 calc R . . . .
C48 C 0.7234(2) 0.3393(5) 0.68856(8) 0.0288(7) Uani 1 1 d . . . . .
C41 C 0.7115(2) 0.4726(4) 0.73679(7) 0.0269(7) Uani 1 1 d . . . . .
C61 C 0.21184(19) 0.5267(4) 0.73706(7) 0.0257(6) Uani 1 1 d . . . . .
C65 C 0.3581(2) 0.7824(5) 0.65929(8) 0.0330(8) Uani 1 1 d . . . . .
H65 H 0.403490 0.826638 0.649041 0.040 Uiso 1 1 calc R . . . .
C75 C 0.3133(2) 0.2724(5) 0.83910(8) 0.0327(8) Uani 1 1 d . . . . .
H75 H 0.371537 0.258153 0.850416 0.039 Uiso 1 1 calc R . . . .
C36 C 0.5115(3) -0.0356(5) 0.39730(8) 0.0334(8) Uani 1 1 d . . . . .
H36 H 0.501449 -0.085881 0.377087 0.040 Uiso 1 1 calc R . . . .
C5 C 1.1076(2) 1.0313(5) 0.40964(9) 0.0327(8) Uani 1 1 d . . . . .
H5 H 1.153198 1.074438 0.399378 0.039 Uiso 1 1 calc R . . . .
C15 C 0.9891(3) 0.4734(5) 0.60365(9) 0.0367(9) Uani 1 1 d . . . . .
H15 H 0.999340 0.429347 0.624306 0.044 Uiso 1 1 calc R . . . .
C21 C 0.5383(2) 0.2788(5) 0.51321(7) 0.0298(7) Uani 1 1 d . . . . .
C74 C 0.3018(2) 0.3489(5) 0.80903(8) 0.0307(8) Uani 1 1 d . . . . .
H74 H 0.351527 0.385796 0.800316 0.037 Uiso 1 1 calc R . . . .
C4 C 1.1305(2) 0.9575(5) 0.43989(8) 0.0316(8) Uani 1 1 d . . . . .
H4 H 1.190419 0.948861 0.449929 0.038 Uiso 1 1 calc R . . . .
C76 C 0.2400(3) 0.2165(6) 0.85279(8) 0.0360(9) Uani 1 1 d . . . . .
H76 H 0.250188 0.169114 0.873219 0.043 Uiso 1 1 calc R . . . .
C52 C 0.8022(2) 0.6518(5) 0.80887(8) 0.0304(8) Uani 1 1 d . . . . .
H52 H 0.851917 0.617786 0.799909 0.036 Uiso 1 1 calc R . . . .
C23 C 0.4391(2) 0.3937(5) 0.54587(8) 0.0296(8) Uani 1 1 d . . . . .
C31 C 0.6705(2) 0.1720(5) 0.49056(8) 0.0352(8) Uani 1 1 d . . . . .
H31 H 0.713923 0.207171 0.507665 0.042 Uiso 1 1 calc R . . . .
C53 C 0.8137(2) 0.7244(5) 0.83907(8) 0.0335(8) Uani 1 1 d . . . . .
H53 H 0.872057 0.740015 0.850189 0.040 Uiso 1 1 calc R . . . .
C47 C 0.6981(3) 0.2711(5) 0.65864(8) 0.0335(8) Uani 1 1 d . . . . .
H47 H 0.637772 0.261380 0.649063 0.040 Uiso 1 1 calc R . . . .
C45 C 0.8586(3) 0.2281(6) 0.65859(9) 0.0363(9) Uani 1 1 d . . . . .
H45 H 0.904002 0.188213 0.647922 0.044 Uiso 1 1 calc R . . . .
C71 C 0.0790(2) 0.4204(5) 0.75962(7) 0.0288(7) Uani 1 1 d . . . . .
H71 H 0.035450 0.455574 0.742558 0.035 Uiso 1 1 calc R . . . .
C46 C 0.7685(3) 0.2175(6) 0.64358(9) 0.0376(9) Uani 1 1 d . . . . .
H46 H 0.755403 0.173413 0.622956 0.045 Uiso 1 1 calc R . . . .
C58 C 0.5790(2) 0.5780(5) 0.75924(7) 0.0292(7) Uani 1 1 d . . . . .
H58 H 0.535639 0.543957 0.742053 0.035 Uiso 1 1 calc R . . . .
C16 C 0.9020(2) 0.4875(5) 0.58748(8) 0.0326(8) Uani 1 1 d . . . . .
H16 H 0.852891 0.450373 0.596497 0.039 Uiso 1 1 calc R . . . .
C44 C 0.8821(2) 0.2970(5) 0.68917(8) 0.0328(8) Uani 1 1 d . . . . .
H44 H 0.942125 0.304775 0.699167 0.039 Uiso 1 1 calc R . . . .
C26 C 0.4811(3) 0.5337(5) 0.60646(9) 0.0351(9) Uani 1 1 d . . . . .
H26 H 0.494169 0.579830 0.626946 0.042 Uiso 1 1 calc R . . . .
C64 C 0.3809(2) 0.7079(5) 0.68964(8) 0.0341(8) Uani 1 1 d . . . . .
H64 H 0.440833 0.699259 0.699675 0.041 Uiso 1 1 calc R . . . .
C67 C 0.1972(3) 0.7301(5) 0.65890(8) 0.0346(8) Uani 1 1 d . . . . .
H67 H 0.136927 0.736540 0.649171 0.042 Uiso 1 1 calc R . . . .


_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
O20 N9 1.278(3) . ?
O39 C22 1.213(4) . ?
O40 N29 1.289(3) . ?
O59 C42 1.225(4) . ?
O80 C62 1.227(4) . ?
O19 C2 1.211(4) . ?
O79 N69 1.281(3) . ?
O60 N49 1.285(3) . ?
N30 H30 0.8600 . ?
N30 C38 1.369(4) . ?
N30 C31 1.355(4) . ?
N69 C68 1.462(4) . ?
N69 C61 1.351(4) . ?
N49 C48 1.459(4) . ?
N49 C41 1.346(4) . ?
N29 C28 1.438(4) . ?
N29 C21 1.342(4) . ?
N18 H18 0.8600 . ?
N18 C17 1.372(4) . ?
N18 C10 1.341(4) . ?
N57 H57 0.8600 . ?
N57 C56 1.385(4) . ?
N57 C58 1.353(4) . ?
N70 H70 0.8600 . ?
N70 C78 1.382(4) . ?
N70 C71 1.345(4) . ?
N9 C8 1.444(4) . ?
N9 C1 1.346(4) . ?
C3 C8 1.380(5) . ?
C3 C2 1.482(5) . ?
C3 C4 1.377(5) . ?
C22 C21 1.493(4) . ?
C22 C23 1.476(5) . ?
C8 C7 1.368(5) . ?
C11 C1 1.439(5) . ?
C11 C12 1.455(5) . ?
C11 C10 1.386(5) . ?
C17 C12 1.425(5) . ?
C17 C16 1.400(5) . ?
C33 C34 1.399(5) . ?
C33 C32 1.460(4) . ?
C33 C38 1.417(5) . ?
C1 C2 1.493(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.372(5) . ?
C27 C26 1.395(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.394(5) . ?
C50 C51 1.471(4) . ?
C50 C41 1.428(4) . ?
C50 C58 1.383(4) . ?
C72 C73 1.464(4) . ?
C72 C61 1.425(4) . ?
C72 C71 1.390(4) . ?
C37 H37 0.9300 . ?
C37 C38 1.388(5) . ?
C37 C36 1.360(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.419(5) . ?
C6 C5 1.386(5) . ?
C78 C73 1.419(4) . ?
C78 C77 1.391(5) . ?
C12 C13 1.389(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.407(5) . ?
C24 C23 1.383(5) . ?
C32 C21 1.428(5) . ?
C32 C31 1.391(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.384(5) . ?
C51 C56 1.415(4) . ?
C51 C52 1.407(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.418(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.408(5) . ?
C62 C63 1.489(5) . ?
C62 C61 1.483(4) . ?
C73 C74 1.407(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.398(5) . ?
C55 C54 1.390(5) . ?
C63 C68 1.374(5) . ?
C63 C64 1.385(5) . ?
C43 C42 1.490(5) . ?
C43 C48 1.382(5) . ?
C43 C44 1.382(5) . ?
C28 C23 1.381(5) . ?
C7 H7 0.9300 . ?
C66 H66 0.9300 . ?
C66 C65 1.402(5) . ?
C66 C67 1.396(5) . ?
C10 H10 0.9300 . ?
C42 C41 1.484(4) . ?
C54 H54 0.9300 . ?
C54 C53 1.405(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.375(5) . ?
C68 C67 1.365(5) . ?
C77 H77 0.9300 . ?
C77 C76 1.371(5) . ?
C48 C47 1.369(5) . ?
C65 H65 0.9300 . ?
C65 C64 1.399(5) . ?
C75 H75 0.9300 . ?
C75 C74 1.389(5) . ?
C75 C76 1.394(5) . ?
C36 H36 0.9300 . ?
C5 H5 0.9300 . ?
C5 C4 1.393(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.374(5) . ?
C74 H74 0.9300 . ?
C4 H4 0.9300 . ?
C76 H76 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.383(5) . ?
C31 H31 0.9300 . ?
C53 H53 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.386(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.397(5) . ?
C45 C44 1.393(5) . ?
C71 H71 0.9300 . ?
C46 H46 0.9300 . ?
C58 H58 0.9300 . ?
C16 H16 0.9300 . ?
C44 H44 0.9300 . ?
C26 H26 0.9300 . ?
C64 H64 0.9300 . ?
C67 H67 0.9300 . ?

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
C38 N30 H30 125.1 . . ?
C31 N30 H30 125.1 . . ?
C31 N30 C38 109.7(3) . . ?
O79 N69 C68 120.4(2) . . ?
O79 N69 C61 127.9(3) . . ?
C61 N69 C68 111.8(3) . . ?
O60 N49 C48 120.4(3) . . ?
O60 N49 C41 128.0(3) . . ?
C41 N49 C48 111.7(3) . . ?
O40 N29 C28 120.5(3) . . ?
O40 N29 C21 127.6(3) . . ?
C21 N29 C28 111.9(3) . . ?
C17 N18 H18 125.0 . . ?
C10 N18 H18 125.0 . . ?
C10 N18 C17 110.0(3) . . ?
C56 N57 H57 125.2 . . ?
C58 N57 H57 125.2 . . ?
C58 N57 C56 109.6(3) . . ?
C78 N70 H70 125.2 . . ?
C71 N70 H70 125.2 . . ?
C71 N70 C78 109.6(3) . . ?
O20 N9 C8 120.2(3) . . ?
O20 N9 C1 128.2(3) . . ?
C1 N9 C8 111.6(3) . . ?
C8 C3 C2 106.8(3) . . ?
C4 C3 C8 120.9(3) . . ?
C4 C3 C2 132.3(3) . . ?
O39 C22 C21 128.0(3) . . ?
O39 C22 C23 126.3(3) . . ?
C23 C22 C21 105.8(3) . . ?
C3 C8 N9 108.8(3) . . ?
C7 C8 N9 127.1(3) . . ?
C7 C8 C3 124.1(3) . . ?
C1 C11 C12 130.2(3) . . ?
C10 C11 C1 123.2(3) . . ?
C10 C11 C12 106.6(3) . . ?
N18 C17 C12 108.2(3) . . ?
N18 C17 C16 128.4(3) . . ?
C16 C17 C12 123.3(3) . . ?
C34 C33 C32 135.2(3) . . ?
C34 C33 C38 117.8(3) . . ?
C38 C33 C32 107.0(3) . . ?
N9 C1 C11 123.8(3) . . ?
N9 C1 C2 106.3(3) . . ?
C11 C1 C2 129.9(3) . . ?
C28 C27 H27 121.8 . . ?
C28 C27 C26 116.3(3) . . ?
C26 C27 H27 121.8 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.8(3) . . ?
C35 C34 H34 120.6 . . ?
C41 C50 C51 130.0(3) . . ?
C58 C50 C51 106.5(3) . . ?
C58 C50 C41 123.5(3) . . ?
C61 C72 C73 130.2(3) . . ?
C71 C72 C73 105.8(3) . . ?
C71 C72 C61 124.0(3) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C36 C37 C38 118.7(3) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.6(4) . . ?
N70 C78 C73 108.2(3) . . ?
N70 C78 C77 128.5(3) . . ?
C77 C78 C73 123.3(3) . . ?
C17 C12 C11 105.1(3) . . ?
C13 C12 C11 137.2(3) . . ?
C13 C12 C17 117.7(3) . . ?
C25 C24 H24 121.3 . . ?
C23 C24 H24 121.3 . . ?
C23 C24 C25 117.3(3) . . ?
C21 C32 C33 131.9(3) . . ?
C31 C32 C33 104.7(3) . . ?
C31 C32 C21 123.3(3) . . ?
N30 C38 C33 107.7(3) . . ?
N30 C38 C37 129.5(3) . . ?
C37 C38 C33 122.7(3) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C56 C51 C50 105.3(3) . . ?
C52 C51 C50 136.9(3) . . ?
C52 C51 C56 117.8(3) . . ?
O19 C2 C3 126.4(3) . . ?
O19 C2 C1 126.9(3) . . ?
C3 C2 C1 106.5(3) . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.7(3) . . ?
C36 C35 H35 119.2 . . ?
O80 C62 C63 125.9(3) . . ?
O80 C62 C61 127.2(3) . . ?
C61 C62 C63 106.8(3) . . ?
C78 C73 C72 105.8(3) . . ?
C74 C73 C72 136.7(3) . . ?
C74 C73 C78 117.6(3) . . ?
C56 C55 H55 121.6 . . ?
C54 C55 H55 121.6 . . ?
C54 C55 C56 116.7(3) . . ?
C68 C63 C62 107.3(3) . . ?
C68 C63 C64 119.9(3) . . ?
C64 C63 C62 132.8(3) . . ?
C48 C43 C42 106.2(3) . . ?
C44 C43 C42 133.5(3) . . ?
C44 C43 C48 120.4(3) . . ?
C27 C28 N29 128.0(3) . . ?
C27 C28 C23 123.9(3) . . ?
C23 C28 N29 108.1(3) . . ?
N57 C56 C51 108.4(3) . . ?
N57 C56 C55 127.7(3) . . ?
C55 C56 C51 123.8(3) . . ?
C8 C7 C6 115.0(3) . . ?
C8 C7 H7 122.5 . . ?
C6 C7 H7 122.5 . . ?
C65 C66 H66 119.2 . . ?
C67 C66 H66 119.2 . . ?
C67 C66 C65 121.6(3) . . ?
N18 C10 C11 110.1(3) . . ?
N18 C10 H10 125.0 . . ?
C11 C10 H10 125.0 . . ?
O59 C42 C43 125.3(3) . . ?
O59 C42 C41 127.3(3) . . ?
C41 C42 C43 107.4(3) . . ?
C55 C54 H54 119.7 . . ?
C55 C54 C53 120.6(3) . . ?
C53 C54 H54 119.7 . . ?
C24 C25 H25 119.2 . . ?
C26 C25 C24 121.6(4) . . ?
C26 C25 H25 119.2 . . ?
C63 C68 N69 107.9(3) . . ?
C67 C68 N69 127.1(3) . . ?
C67 C68 C63 125.0(3) . . ?
C78 C77 H77 121.3 . . ?
C76 C77 C78 117.4(3) . . ?
C76 C77 H77 121.3 . . ?
C43 C48 N49 108.6(3) . . ?
C47 C48 N49 127.1(3) . . ?
C47 C48 C43 124.3(3) . . ?
N49 C41 C50 123.9(3) . . ?
N49 C41 C42 106.1(3) . . ?
C50 C41 C42 130.0(3) . . ?
N69 C61 C72 123.6(3) . . ?
N69 C61 C62 106.2(3) . . ?
C72 C61 C62 130.2(3) . . ?
C66 C65 H65 119.6 . . ?
C64 C65 C66 120.8(3) . . ?
C64 C65 H65 119.6 . . ?
C74 C75 H75 119.1 . . ?
C74 C75 C76 121.9(3) . . ?
C76 C75 H75 119.1 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C4 121.4(4) . . ?
C4 C5 H5 119.3 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
N29 C21 C22 106.6(3) . . ?
N29 C21 C32 124.3(3) . . ?
C32 C21 C22 129.1(3) . . ?
C73 C74 H74 120.7 . . ?
C75 C74 C73 118.7(3) . . ?
C75 C74 H74 120.7 . . ?
C3 C4 C5 117.2(3) . . ?
C3 C4 H4 121.4 . . ?
C5 C4 H4 121.4 . . ?
C77 C76 C75 121.1(3) . . ?
C77 C76 H76 119.5 . . ?
C75 C76 H76 119.5 . . ?
C51 C52 H52 120.6 . . ?
C53 C52 C51 118.8(3) . . ?
C53 C52 H52 120.6 . . ?
C24 C23 C22 132.6(3) . . ?
C28 C23 C22 107.6(3) . . ?
C28 C23 C24 119.7(3) . . ?
N30 C31 C32 110.8(3) . . ?
N30 C31 H31 124.6 . . ?
C32 C31 H31 124.6 . . ?
C54 C53 H53 118.9 . . ?
C52 C53 C54 122.3(3) . . ?
C52 C53 H53 118.9 . . ?
C48 C47 H47 122.3 . . ?
C48 C47 C46 115.4(3) . . ?
C46 C47 H47 122.3 . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C44 C45 C46 121.5(3) . . ?
N70 C71 C72 110.7(3) . . ?
N70 C71 H71 124.6 . . ?
C72 C71 H71 124.6 . . ?
C47 C46 C45 121.7(3) . . ?
C47 C46 H46 119.2 . . ?
C45 C46 H46 119.2 . . ?
N57 C58 C50 110.2(3) . . ?
N57 C58 H58 124.9 . . ?
C50 C58 H58 124.9 . . ?
C17 C16 H16 121.4 . . ?
C15 C16 C17 117.1(3) . . ?
C15 C16 H16 121.4 . . ?
C43 C44 C45 116.7(3) . . ?
C43 C44 H44 121.6 . . ?
C45 C44 H44 121.6 . . ?
C27 C26 H26 119.4 . . ?
C25 C26 C27 121.1(3) . . ?
C25 C26 H26 119.4 . . ?
C63 C64 C65 117.4(3) . . ?
C63 C64 H64 121.3 . . ?
C65 C64 H64 121.3 . . ?
C66 C67 H67 122.3 . . ?
C68 C67 C66 115.3(3) . . ?
C68 C67 H67 122.3 . . ?

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
O20 N9 C8 C3 178.7(3) . . . . ?
O20 N9 C8 C7 -1.5(5) . . . . ?
O20 N9 C1 C11 0.1(5) . . . . ?
O20 N9 C1 C2 -178.5(3) . . . . ?
O39 C22 C21 N29 176.9(4) . . . . ?
O39 C22 C21 C32 -3.3(6) . . . . ?
O39 C22 C23 C24 0.8(7) . . . . ?
O39 C22 C23 C28 -177.3(4) . . . . ?
O40 N29 C28 C27 -1.4(6) . . . . ?
O40 N29 C28 C23 -180.0(3) . . . . ?
O40 N29 C21 C22 -178.1(3) . . . . ?
O40 N29 C21 C32 2.1(6) . . . . ?
O59 C42 C41 N49 -176.4(4) . . . . ?
O59 C42 C41 C50 2.9(6) . . . . ?
O80 C62 C63 C68 -176.9(4) . . . . ?
O80 C62 C63 C64 3.4(7) . . . . ?
O80 C62 C61 N69 175.7(4) . . . . ?
O80 C62 C61 C72 -4.8(6) . . . . ?
O79 N69 C68 C63 178.6(3) . . . . ?
O79 N69 C68 C67 -0.7(5) . . . . ?
O79 N69 C61 C72 1.9(5) . . . . ?
O79 N69 C61 C62 -178.5(3) . . . . ?
O60 N49 C48 C43 -178.9(3) . . . . ?
O60 N49 C48 C47 1.8(5) . . . . ?
O60 N49 C41 C50 -1.5(5) . . . . ?
O60 N49 C41 C42 177.8(3) . . . . ?
N69 C68 C67 C66 179.3(3) . . . . ?
N49 C48 C47 C46 178.0(4) . . . . ?
N29 C28 C23 C22 -1.6(4) . . . . ?
N29 C28 C23 C24 180.0(3) . . . . ?
N18 C17 C12 C11 1.4(4) . . . . ?
N18 C17 C12 C13 179.9(3) . . . . ?
N18 C17 C16 C15 -178.4(4) . . . . ?
N70 C78 C73 C72 -0.1(4) . . . . ?
N70 C78 C73 C74 179.7(3) . . . . ?
N70 C78 C77 C76 -177.9(4) . . . . ?
N9 C8 C7 C6 179.9(3) . . . . ?
N9 C1 C2 O19 174.6(4) . . . . ?
N9 C1 C2 C3 -1.8(4) . . . . ?
C3 C8 C7 C6 -0.3(5) . . . . ?
C8 N9 C1 C11 -179.0(3) . . . . ?
C8 N9 C1 C2 2.4(4) . . . . ?
C8 C3 C2 O19 -175.9(4) . . . . ?
C8 C3 C2 C1 0.6(4) . . . . ?
C8 C3 C4 C5 0.6(5) . . . . ?
C11 C1 C2 O19 -3.9(6) . . . . ?
C11 C1 C2 C3 179.7(4) . . . . ?
C11 C12 C13 C14 177.5(4) . . . . ?
C17 N18 C10 C11 0.3(4) . . . . ?
C17 C12 C13 C14 -0.4(5) . . . . ?
C33 C34 C35 C36 2.1(6) . . . . ?
C33 C32 C21 N29 -179.7(4) . . . . ?
C33 C32 C21 C22 0.5(6) . . . . ?
C33 C32 C31 N30 -0.4(4) . . . . ?
C1 N9 C8 C3 -2.2(4) . . . . ?
C1 N9 C8 C7 177.7(4) . . . . ?
C1 C11 C12 C17 178.1(4) . . . . ?
C1 C11 C12 C13 0.0(7) . . . . ?
C1 C11 C10 N18 -178.7(3) . . . . ?
C27 C28 C23 C22 179.8(4) . . . . ?
C27 C28 C23 C24 1.4(6) . . . . ?
C34 C33 C32 C21 -2.9(7) . . . . ?
C34 C33 C32 C31 178.9(4) . . . . ?
C34 C33 C38 N30 -179.2(3) . . . . ?
C34 C33 C38 C37 2.2(6) . . . . ?
C34 C35 C36 C37 -0.3(6) . . . . ?
C50 C51 C56 N57 -1.9(4) . . . . ?
C50 C51 C56 C55 177.1(4) . . . . ?
C50 C51 C52 C53 -176.8(4) . . . . ?
C72 C73 C74 C75 178.5(4) . . . . ?
C6 C5 C4 C3 -0.9(6) . . . . ?
C78 N70 C71 C72 0.1(4) . . . . ?
C78 C73 C74 C75 -1.2(5) . . . . ?
C78 C77 C76 C75 -1.8(6) . . . . ?
C12 C11 C1 N9 -179.3(3) . . . . ?
C12 C11 C1 C2 -1.0(6) . . . . ?
C12 C11 C10 N18 0.6(4) . . . . ?
C12 C17 C16 C15 0.1(6) . . . . ?
C12 C13 C14 C15 -1.5(6) . . . . ?
C24 C25 C26 C27 0.2(6) . . . . ?
C32 C33 C34 C35 178.9(4) . . . . ?
C32 C33 C38 N30 -0.5(4) . . . . ?
C32 C33 C38 C37 -179.2(4) . . . . ?
C38 N30 C31 C32 0.1(4) . . . . ?
C38 C33 C34 C35 -2.9(5) . . . . ?
C38 C33 C32 C21 178.7(4) . . . . ?
C38 C33 C32 C31 0.6(4) . . . . ?
C38 C37 C36 C35 -0.5(6) . . . . ?
C13 C14 C15 C16 2.8(6) . . . . ?
C51 C50 C41 N49 -179.4(3) . . . . ?
C51 C50 C41 C42 1.4(7) . . . . ?
C51 C50 C58 N57 -0.9(4) . . . . ?
C51 C52 C53 C54 0.7(6) . . . . ?
C2 C3 C8 N9 0.9(4) . . . . ?
C2 C3 C8 C7 -179.0(3) . . . . ?
C2 C3 C4 C5 179.3(4) . . . . ?
C14 C15 C16 C17 -2.0(6) . . . . ?
C62 C63 C68 N69 0.9(4) . . . . ?
C62 C63 C68 C67 -179.8(4) . . . . ?
C62 C63 C64 C65 -179.7(4) . . . . ?
C73 C72 C61 N69 179.8(3) . . . . ?
C73 C72 C61 C62 0.4(6) . . . . ?
C73 C72 C71 N70 -0.1(4) . . . . ?
C73 C78 C77 C76 0.3(6) . . . . ?
C55 C54 C53 C52 -2.9(6) . . . . ?
C63 C62 C61 N69 -1.5(4) . . . . ?
C63 C62 C61 C72 178.0(3) . . . . ?
C63 C68 C67 C66 0.1(6) . . . . ?
C43 C42 C41 N49 2.9(4) . . . . ?
C43 C42 C41 C50 -177.8(3) . . . . ?
C43 C48 C47 C46 -1.2(6) . . . . ?
C28 N29 C21 C22 2.6(4) . . . . ?
C28 N29 C21 C32 -177.1(3) . . . . ?
C28 C27 C26 C25 -0.6(6) . . . . ?
C56 N57 C58 C50 -0.3(4) . . . . ?
C56 C51 C52 C53 1.5(5) . . . . ?
C56 C55 C54 C53 2.6(6) . . . . ?
C7 C6 C5 C4 0.7(6) . . . . ?
C66 C65 C64 C63 -1.3(6) . . . . ?
C10 N18 C17 C12 -1.1(4) . . . . ?
C10 N18 C17 C16 177.6(4) . . . . ?
C10 C11 C1 N9 -0.1(5) . . . . ?
C10 C11 C1 C2 178.1(4) . . . . ?
C10 C11 C12 C17 -1.2(4) . . . . ?
C10 C11 C12 C13 -179.3(4) . . . . ?
C42 C43 C48 N49 0.4(4) . . . . ?
C42 C43 C48 C47 179.7(4) . . . . ?
C42 C43 C44 C45 -179.1(4) . . . . ?
C54 C55 C56 N57 178.4(4) . . . . ?
C54 C55 C56 C51 -0.4(6) . . . . ?
C25 C24 C23 C22 -179.7(4) . . . . ?
C25 C24 C23 C28 -1.8(6) . . . . ?
C68 N69 C61 C72 -177.5(3) . . . . ?
C68 N69 C61 C62 2.1(4) . . . . ?
C68 C63 C64 C65 0.7(6) . . . . ?
C77 C78 C73 C72 -178.5(4) . . . . ?
C77 C78 C73 C74 1.3(6) . . . . ?
C48 N49 C41 C50 177.9(3) . . . . ?
C48 N49 C41 C42 -2.7(4) . . . . ?
C48 C43 C42 O59 177.3(4) . . . . ?
C48 C43 C42 C41 -2.0(4) . . . . ?
C48 C43 C44 C45 0.4(6) . . . . ?
C48 C47 C46 C45 1.9(6) . . . . ?
C41 N49 C48 C43 1.5(4) . . . . ?
C41 N49 C48 C47 -177.7(4) . . . . ?
C41 C50 C51 C56 -178.3(4) . . . . ?
C41 C50 C51 C52 0.1(7) . . . . ?
C41 C50 C58 N57 179.1(3) . . . . ?
C61 N69 C68 C63 -1.9(4) . . . . ?
C61 N69 C68 C67 178.7(4) . . . . ?
C61 C72 C73 C78 178.9(4) . . . . ?
C61 C72 C73 C74 -0.9(7) . . . . ?
C61 C72 C71 N70 -179.0(3) . . . . ?
C61 C62 C63 C68 0.3(4) . . . . ?
C61 C62 C63 C64 -179.4(4) . . . . ?
C65 C66 C67 C68 -0.7(6) . . . . ?
C36 C37 C38 N30 -178.7(4) . . . . ?
C36 C37 C38 C33 -0.4(6) . . . . ?
C5 C6 C7 C8 -0.1(5) . . . . ?
C21 N29 C28 C27 177.9(4) . . . . ?
C21 N29 C28 C23 -0.7(4) . . . . ?
C21 C22 C23 C24 -178.8(4) . . . . ?
C21 C22 C23 C28 3.1(4) . . . . ?
C21 C32 C31 N30 -178.8(3) . . . . ?
C74 C75 C76 C77 1.9(6) . . . . ?
C4 C3 C8 N9 179.9(3) . . . . ?
C4 C3 C8 C7 0.0(6) . . . . ?
C4 C3 C2 O19 5.3(7) . . . . ?
C4 C3 C2 C1 -178.3(4) . . . . ?
C76 C75 C74 C73 -0.2(6) . . . . ?
C52 C51 C56 N57 179.3(3) . . . . ?
C52 C51 C56 C55 -1.7(6) . . . . ?
C23 C22 C21 N29 -3.5(4) . . . . ?
C23 C22 C21 C32 176.3(4) . . . . ?
C23 C24 C25 C26 1.0(6) . . . . ?
C31 N30 C38 C33 0.3(4) . . . . ?
C31 N30 C38 C37 178.8(4) . . . . ?
C31 C32 C21 N29 -1.9(6) . . . . ?
C31 C32 C21 C22 178.4(4) . . . . ?
C71 N70 C78 C73 0.0(4) . . . . ?
C71 N70 C78 C77 178.4(4) . . . . ?
C71 C72 C73 C78 0.1(4) . . . . ?
C71 C72 C73 C74 -179.6(4) . . . . ?
C71 C72 C61 N69 -1.6(6) . . . . ?
C71 C72 C61 C62 179.0(3) . . . . ?
C46 C45 C44 C43 0.3(6) . . . . ?
C58 N57 C56 C51 1.4(4) . . . . ?
C58 N57 C56 C55 -177.5(4) . . . . ?
C58 C50 C51 C56 1.7(4) . . . . ?
C58 C50 C51 C52 -179.9(4) . . . . ?
C58 C50 C41 N49 0.6(6) . . . . ?
C58 C50 C41 C42 -178.6(3) . . . . ?
C16 C17 C12 C11 -177.4(3) . . . . ?
C16 C17 C12 C13 1.1(5) . . . . ?
C44 C43 C42 O59 -3.1(7) . . . . ?
C44 C43 C42 C41 177.6(4) . . . . ?
C44 C43 C48 N49 -179.2(3) . . . . ?
C44 C43 C48 C47 0.1(6) . . . . ?
C44 C45 C46 C47 -1.5(7) . . . . ?
C26 C27 C28 N29 -178.4(3) . . . . ?
C26 C27 C28 C23 -0.1(6) . . . . ?
C64 C63 C68 N69 -179.4(3) . . . . ?
C64 C63 C68 C67 0.0(6) . . . . ?
C67 C66 C65 C64 1.4(6) . . . . ?

_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 1.942
_oxdiff_exptl_absorpt_empirical_full_min 0.622
####################################################################### 
# 
# 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_zhous_2s_191206
_database_code_depnum_ccdc_archive 'CCDC 2022225'
loop_
_audit_author_name
_audit_author_address
zsCl
;Sun Yat sen University
China
;
_audit_update_record             
;
2020-08-08 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;
_audit_creation_date             2019-12-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C23 H15 Cl N2 O), C H2 Cl2'
_chemical_formula_sum            'C47 H32 Cl4 N4 O2'
_chemical_formula_weight         826.56
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
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           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3666(3)
_cell_length_b                   15.6359(10)
_cell_length_c                   16.4108(8)
_cell_angle_alpha                113.858(5)
_cell_angle_beta                 92.451(4)
_cell_angle_gamma                103.993(5)
_cell_volume                     1881.08(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3804
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      74.3500
_cell_measurement_theta_min      5.3950
_shelx_estimated_absorpt_T_max   0.737
_shelx_estimated_absorpt_T_min   0.737
_exptl_absorpt_coefficient_mu    3.243
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74666
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20988
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.178
_diffrn_reflns_theta_min         2.982
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00   8.00   0.50    0.50    --  -46.12  54.00  44.00  136
  2  ω    -96.00 -69.00   0.50    0.50    --  -46.12 -54.00 -98.00   54
  3  ω     32.00 116.00   0.50    0.50    --   46.12  54.00  44.00  168
  4  ω    -26.00  40.00   0.50    0.50    --   46.12 -54.00 -98.00  132
  5  ω   -168.00 -84.00   0.50    1.00    -- -100.00 -54.00 -98.00  168
  6  ω   -111.00 -85.00   0.50    1.00    -- -100.00  54.00  44.00   52
  7  ω    -72.00 -46.00   0.50    1.00    -- -100.00  54.00  44.00   52
  8  ω     89.00 157.00   0.50    1.00    --  105.44  54.00  44.00  136
  9  ω   -118.00 -78.00   0.50    0.50    --  -46.12-125.00-180.00   80
 10  ω   -117.00 -81.00   0.50    0.50    --  -46.12-125.00-150.00   72
 11  ω    -93.00 -12.00   0.50    0.50    --  -46.12 125.00 150.00  162
 12  ω    -69.00  -6.00   0.50    0.50    --  -46.12  77.00 -90.00  126
 13  ω   -116.00 -82.00   0.50    1.00    -- -100.00 125.00  60.00   68
 14  ω   -105.00 -79.00   0.50    1.00    -- -100.00  77.00  90.00   52
 15  ω    -52.00 -27.00   0.50    1.00    -- -100.00  45.00-120.00   50
 16  ω   -117.00 -91.00   0.50    1.00    -- -100.00 125.00 -90.00   52
 17  ω   -108.00 -64.00   0.50    1.00    -- -100.00  45.00-120.00   88
 18  ω    -68.00 -38.00   0.50    1.00    -- -100.00  77.00  90.00   60
 19  ω    -93.00 -28.00   0.50    1.00    -- -100.00  61.00-120.00  130
 20  ω   -114.00 -31.00   0.50    1.00    -- -100.00  15.00-120.00  166
 21  ω    -78.00 -31.00   0.50    1.00    -- -100.00 125.00  60.00   94
 22  ω     90.00 178.00   0.50    1.00    --  105.44  15.00 150.00  176
 23  ω     34.00 104.00   0.50    1.00    --  105.44 -94.00  90.00  140
 24  ω     37.00  66.00   0.50    1.00    --  105.44 -94.00 150.00   58
 25  ω    151.00 178.00   0.50    1.00    --  105.44  30.00  60.00   54
 26  ω     34.00 127.00   0.50    1.00    --  105.44 -77.00 -90.00  186
 27  ω     33.00 106.00   0.50    1.00    --  105.44-125.00 -90.00  146
 28  ω     91.00 116.00   0.50    1.00    --  105.44  30.00  60.00   50
 29  ω     87.00 117.00   0.50    1.00    --  105.44-125.00-120.00   60
 30  ω    128.00 178.00   0.50    1.00    --  105.44  30.00-180.00  100
 31  ω     36.00 122.00   0.50    1.00    --  105.44 -54.00 -98.00  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0703473000
_diffrn_orient_matrix_UB_12      -0.0821433000
_diffrn_orient_matrix_UB_13      -0.0609572000
_diffrn_orient_matrix_UB_21      0.1770709000
_diffrn_orient_matrix_UB_22      0.0712348000
_diffrn_orient_matrix_UB_23      0.0309475000
_diffrn_orient_matrix_UB_31      0.0251915000
_diffrn_orient_matrix_UB_32      -0.0282743000
_diffrn_orient_matrix_UB_33      0.0783183000
_diffrn_oxdiff_digest_frames     
;
01f0bf073b88d6e3fd75700f888a6812ac0003981f3
;
_diffrn_oxdiff_digest_hkl        
;
01824f6c588f9c2a4c7868eee0b117817053e1
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5798
_reflns_number_total             7466
_reflns_odcompleteness_completeness 99.82
_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 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_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         2.629
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.318
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         7466
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.1241
_refine_ls_restrained_S_all      1.318
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3243
_refine_ls_wR_factor_ref         0.3400
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C012(H01E,H01G), C013(H01A,H01B), C01L(H01N,H01O)
2.b Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00N(H00N), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010),
 C011(H011), C014(H014), C017(H017), C018(H018), C019(H019), C01A(H01H),
 C01B(H01C), C01D(H01D), C01E(H01K), C01F(H01F), C01H(H01L), C01I(H01I),
 C01J(H01J), C01K(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
Cl01 Cl 1.77523(17) 1.09072(10) 0.96100(10) 0.0421(4) Uani 1 1 d . . . . .
Cl02 Cl -0.31580(18) -0.06914(10) 0.51386(9) 0.0426(4) Uani 1 1 d . . . . .
Cl03 Cl 0.2313(3) 0.04115(14) 0.72043(12) 0.0590(5) Uani 1 1 d . . . . .
Cl04 Cl 0.1785(2) -0.07364(17) 0.82349(18) 0.0748(7) Uani 1 1 d . . . . .
O005 O 0.4824(4) 0.5712(3) 0.8041(2) 0.0293(8) Uani 1 1 d . . . . .
O006 O 1.0226(4) 0.4339(3) 0.6911(2) 0.0291(8) Uani 1 1 d . . . . .
N007 N 0.7292(5) 0.4804(3) 0.9090(3) 0.0249(8) Uani 1 1 d . . . . .
N008 N 1.3442(5) 0.6587(3) 0.6328(3) 0.0268(9) Uani 1 1 d . . . . .
N009 N 0.7688(5) 0.5234(3) 0.5885(3) 0.0252(8) Uani 1 1 d . . . . .
N00A N 0.1541(5) 0.3458(3) 0.8608(3) 0.0265(9) Uani 1 1 d . . . . .
C00B C 0.5942(6) 0.5540(4) 0.8372(3) 0.0240(10) Uani 1 1 d . . . . .
C00C C 0.2334(6) 0.3004(4) 0.9001(3) 0.0249(10) Uani 1 1 d . . . . .
C00D C 1.2638(6) 0.7056(4) 0.5959(3) 0.0262(10) Uani 1 1 d . . . . .
C00E C 0.9087(6) 0.4501(4) 0.6584(3) 0.0254(10) Uani 1 1 d . . . . .
C00F C 1.0912(6) 0.6642(4) 0.5852(3) 0.0264(10) Uani 1 1 d . . . . .
C00G C 0.4065(6) 0.3421(4) 0.9127(3) 0.0255(10) Uani 1 1 d . . . . .
C00H C 0.8506(6) 0.5531(4) 0.8942(3) 0.0262(10) Uani 1 1 d . . . . .
C00I C 1.2287(6) 0.5900(4) 0.6460(3) 0.0273(10) Uani 1 1 d . . . . .
H00I H 1.252755 0.549929 0.671083 0.033 Uiso 1 1 calc R . . . .
C00J C 0.9175(6) 0.5243(3) 0.6174(3) 0.0239(9) Uani 1 1 d . . . . .
C00K C 0.5825(6) 0.4799(4) 0.8787(3) 0.0246(10) Uani 1 1 d . . . . .
C00L C 1.0698(6) 0.5880(4) 0.6166(3) 0.0257(10) Uani 1 1 d . . . . .
C00M C 0.7265(6) 0.4048(4) 0.6453(3) 0.0273(10) Uani 1 1 d . . . . .
C00N C 0.2706(6) 0.4141(4) 0.8481(3) 0.0269(10) Uani 1 1 d . . . . .
H00N H 0.247733 0.453739 0.822219 0.032 Uiso 1 1 calc R . . . .
C00O C 0.7779(6) 0.5980(4) 0.8504(3) 0.0270(10) Uani 1 1 d . . . . .
C00P C 0.4293(6) 0.4166(4) 0.8795(3) 0.0270(10) Uani 1 1 d . . . . .
C00Q C 0.6508(6) 0.4495(4) 0.6034(3) 0.0274(10) Uani 1 1 d . . . . .
C00R C 0.6343(6) 0.3333(4) 0.6673(4) 0.0294(10) Uani 1 1 d . . . . .
H00R H 0.686681 0.302769 0.693872 0.035 Uiso 1 1 calc R . . . .
C00S C 0.5141(6) 0.3076(4) 0.9501(3) 0.0281(10) Uani 1 1 d . . . . .
H00S H 0.629142 0.333477 0.958280 0.034 Uiso 1 1 calc R . . . .
C00T C 0.4620(6) 0.3082(4) 0.6488(3) 0.0293(10) Uani 1 1 d . . . . .
H00T H 0.396951 0.261250 0.664004 0.035 Uiso 1 1 calc R . . . .
C00U C 0.8733(6) 0.6690(4) 0.8287(3) 0.0290(10) Uani 1 1 d . . . . .
H00U H 0.823957 0.700114 0.801353 0.035 Uiso 1 1 calc R . . . .
C00V C 0.9817(6) 0.7009(4) 0.5504(3) 0.0291(10) Uani 1 1 d . . . . .
H00V H 0.866704 0.675156 0.543062 0.035 Uiso 1 1 calc R . . . .
C00W C 0.4799(6) 0.4248(4) 0.5834(3) 0.0266(10) Uani 1 1 d . . . . .
H00W H 0.428331 0.454235 0.555117 0.032 Uiso 1 1 calc R . . . .
C00X C 1.3321(6) 0.7809(4) 0.5712(4) 0.0309(11) Uani 1 1 d . . . . .
H00X H 1.446847 0.806840 0.578076 0.037 Uiso 1 1 calc R . . . .
C00Y C 0.1630(6) 0.2255(4) 0.9255(4) 0.0313(11) Uani 1 1 d . . . . .
H00Y H 0.048111 0.198595 0.916682 0.038 Uiso 1 1 calc R . . . .
C00Z C 1.0205(6) 0.5778(4) 0.9164(3) 0.0252(10) Uani 1 1 d . . . . .
H00Z H 1.069814 0.549402 0.946680 0.030 Uiso 1 1 calc R . . . .
C010 C 0.3867(6) 0.3538(4) 0.6072(3) 0.0310(11) Uani 1 1 d . . . . .
H010 H 0.270856 0.336353 0.594979 0.037 Uiso 1 1 calc R . . . .
C011 C 1.1173(6) 0.6474(4) 0.8917(3) 0.0301(11) Uani 1 1 d . . . . .
H011 H 1.232997 0.663919 0.904338 0.036 Uiso 1 1 calc R . . . .
C012 C -0.0264(6) 0.3199(4) 0.8346(4) 0.0301(11) Uani 1 1 d . . . . .
H01E H -0.052627 0.368354 0.817819 0.036 Uiso 1 1 calc R . . . .
H01G H -0.080553 0.321150 0.885997 0.036 Uiso 1 1 calc R . . . .
C013 C 1.5259(6) 0.6848(4) 0.6595(4) 0.0288(10) Uani 1 1 d . . . . .
H01A H 1.580536 0.681262 0.607768 0.035 Uiso 1 1 calc R . . . .
H01B H 1.551818 0.638075 0.678950 0.035 Uiso 1 1 calc R . . . .
C014 C 1.0453(6) 0.6921(4) 0.8491(4) 0.0299(11) Uani 1 1 d . . . . .
H014 H 1.112948 0.738284 0.833898 0.036 Uiso 1 1 calc R . . . .
C015 C 1.5923(6) 0.7862(4) 0.7351(3) 0.0264(10) Uani 1 1 d . . . . .
C016 C -0.0952(6) 0.2200(4) 0.7564(4) 0.0271(10) Uani 1 1 d . . . . .
C017 C 0.2713(6) 0.1938(4) 0.9638(4) 0.0325(11) Uani 1 1 d . . . . .
H017 H 0.229125 0.145290 0.982703 0.039 Uiso 1 1 calc R . . . .
C018 C 1.2225(6) 0.8146(4) 0.5364(4) 0.0332(11) Uani 1 1 d . . . . .
H018 H 1.264080 0.863935 0.518436 0.040 Uiso 1 1 calc R . . . .
C019 C -0.0671(6) 0.0938(4) 0.6166(4) 0.0333(11) Uani 1 1 d . . . . .
H019 H -0.002066 0.069037 0.573215 0.040 Uiso 1 1 calc R . . . .
C01A C 0.4447(6) 0.2332(4) 0.9751(4) 0.0306(11) Uani 1 1 d . . . . .
H01H H 0.514955 0.208957 0.999774 0.037 Uiso 1 1 calc R . . . .
C01B C 1.5812(6) 0.9032(4) 0.8841(4) 0.0302(11) Uani 1 1 d . . . . .
H01C H 1.535423 0.918940 0.937120 0.036 Uiso 1 1 calc R . . . .
C01C C -0.2310(6) 0.0428(4) 0.6082(4) 0.0307(11) Uani 1 1 d . . . . .
C01D C 1.0499(7) 0.7768(4) 0.5272(4) 0.0342(12) Uani 1 1 d . . . . .
H01D H 0.979270 0.802942 0.505181 0.041 Uiso 1 1 calc R . . . .
C01E C -0.0012(6) 0.1826(4) 0.6907(4) 0.0325(11) Uani 1 1 d . . . . .
H01K H 0.108775 0.217866 0.696309 0.039 Uiso 1 1 calc R . . . .
C01F C 1.5245(6) 0.8105(4) 0.8146(4) 0.0328(11) Uani 1 1 d . . . . .
H01F H 1.439977 0.763742 0.821150 0.039 Uiso 1 1 calc R . . . .
C01G C 1.7078(6) 0.9730(4) 0.8739(4) 0.0304(11) Uani 1 1 d . . . . .
C01H C -0.2611(6) 0.1664(4) 0.7466(4) 0.0336(11) Uani 1 1 d . . . . .
H01L H -0.325663 0.190198 0.790600 0.040 Uiso 1 1 calc R . . . .
C01I C 1.7763(6) 0.9504(4) 0.7953(4) 0.0340(11) Uani 1 1 d . . . . .
H01I H 1.859809 0.997438 0.788624 0.041 Uiso 1 1 calc R . . . .
C01J C 1.7199(6) 0.8576(4) 0.7272(4) 0.0342(11) Uani 1 1 d . . . . .
H01J H 1.767477 0.842044 0.674759 0.041 Uiso 1 1 calc R . . . .
C01K C -0.3296(7) 0.0787(4) 0.6721(4) 0.0372(12) Uani 1 1 d . . . . .
H01M H -0.440621 0.044123 0.665031 0.045 Uiso 1 1 calc R . . . .
C01L C 0.3261(8) -0.0131(5) 0.7772(5) 0.0463(15) Uani 1 1 d . . . . .
H01N H 0.376302 -0.059307 0.735327 0.056 Uiso 1 1 calc R . . . .
H01O H 0.413748 0.036729 0.825049 0.056 Uiso 1 1 calc R . . . .


_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 C01G 1.746(6) . ?
Cl02 C01C 1.754(6) . ?
Cl03 C01L 1.766(7) . ?
Cl04 C01L 1.758(7) . ?
O005 C00B 1.201(6) . ?
O006 C00E 1.201(6) . ?
N007 C00H 1.438(6) . ?
N007 C00K 1.301(6) . ?
N008 C00D 1.384(7) . ?
N008 C00I 1.357(7) . ?
N008 C013 1.472(6) . ?
N009 C00J 1.306(6) . ?
N009 C00Q 1.438(7) . ?
N00A C00C 1.387(7) . ?
N00A C00N 1.352(7) . ?
N00A C012 1.462(6) . ?
C00B C00K 1.549(7) . ?
C00B C00O 1.491(6) . ?
C00C C00G 1.405(6) . ?
C00C C00Y 1.404(7) . ?
C00D C00F 1.404(7) . ?
C00D C00X 1.399(7) . ?
C00E C00J 1.550(7) . ?
C00E C00M 1.483(6) . ?
C00F C00L 1.455(7) . ?
C00F C00V 1.403(7) . ?
C00G C00P 1.451(7) . ?
C00G C00S 1.392(7) . ?
C00H C00O 1.398(7) . ?
C00H C00Z 1.371(6) . ?
C00I H00I 0.9300 . ?
C00I C00L 1.384(7) . ?
C00J C00L 1.419(7) . ?
C00K C00P 1.422(7) . ?
C00M C00Q 1.389(7) . ?
C00M C00R 1.380(7) . ?
C00N H00N 0.9300 . ?
C00N C00P 1.389(7) . ?
C00O C00U 1.384(7) . ?
C00Q C00W 1.376(6) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.384(7) . ?
C00S H00S 0.9300 . ?
C00S C01A 1.391(7) . ?
C00T H00T 0.9300 . ?
C00T C010 1.394(8) . ?
C00U H00U 0.9300 . ?
C00U C014 1.387(7) . ?
C00V H00V 0.9300 . ?
C00V C01D 1.392(8) . ?
C00W H00W 0.9300 . ?
C00W C010 1.397(7) . ?
C00X H00X 0.9300 . ?
C00X C018 1.371(8) . ?
C00Y H00Y 0.9300 . ?
C00Y C017 1.373(8) . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.401(7) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C014 1.379(8) . ?
C012 H01E 0.9700 . ?
C012 H01G 0.9700 . ?
C012 C016 1.516(7) . ?
C013 H01A 0.9700 . ?
C013 H01B 0.9700 . ?
C013 C015 1.512(7) . ?
C014 H014 0.9300 . ?
C015 C01F 1.392(7) . ?
C015 C01J 1.398(7) . ?
C016 C01E 1.382(7) . ?
C016 C01H 1.401(7) . ?
C017 H017 0.9300 . ?
C017 C01A 1.404(7) . ?
C018 H018 0.9300 . ?
C018 C01D 1.398(7) . ?
C019 H019 0.9300 . ?
C019 C01C 1.379(7) . ?
C019 C01E 1.385(8) . ?
C01A H01H 0.9300 . ?
C01B H01C 0.9300 . ?
C01B C01F 1.383(8) . ?
C01B C01G 1.394(7) . ?
C01C C01K 1.385(8) . ?
C01D H01D 0.9300 . ?
C01E H01K 0.9300 . ?
C01F H01F 0.9300 . ?
C01G C01I 1.382(7) . ?
C01H H01L 0.9300 . ?
C01H C01K 1.381(8) . ?
C01I H01I 0.9300 . ?
C01I C01J 1.374(8) . ?
C01J H01J 0.9300 . ?
C01K H01M 0.9300 . ?
C01L H01N 0.9700 . ?
C01L H01O 0.9700 . ?

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
C00K N007 C00H 107.3(4) . . ?
C00D N008 C013 125.1(4) . . ?
C00I N008 C00D 109.2(4) . . ?
C00I N008 C013 125.6(4) . . ?
C00J N009 C00Q 107.0(4) . . ?
C00C N00A C012 124.6(4) . . ?
C00N N00A C00C 109.0(4) . . ?
C00N N00A C012 126.4(4) . . ?
O005 C00B C00K 128.2(4) . . ?
O005 C00B C00O 129.7(4) . . ?
C00O C00B C00K 102.1(4) . . ?
N00A C00C C00G 108.4(4) . . ?
N00A C00C C00Y 129.0(4) . . ?
C00Y C00C C00G 122.6(5) . . ?
N008 C00D C00F 108.2(4) . . ?
N008 C00D C00X 129.2(4) . . ?
C00X C00D C00F 122.6(5) . . ?
O006 C00E C00J 127.9(4) . . ?
O006 C00E C00M 129.9(5) . . ?
C00M C00E C00J 102.2(4) . . ?
C00D C00F C00L 106.4(4) . . ?
C00V C00F C00D 119.1(4) . . ?
C00V C00F C00L 134.5(5) . . ?
C00C C00G C00P 106.1(4) . . ?
C00S C00G C00C 119.4(4) . . ?
C00S C00G C00P 134.5(4) . . ?
C00O C00H N007 112.6(4) . . ?
C00Z C00H N007 126.7(4) . . ?
C00Z C00H C00O 120.6(5) . . ?
N008 C00I H00I 124.9 . . ?
N008 C00I C00L 110.1(4) . . ?
C00L C00I H00I 124.9 . . ?
N009 C00J C00E 111.6(4) . . ?
N009 C00J C00L 125.4(5) . . ?
C00L C00J C00E 123.0(4) . . ?
N007 C00K C00B 111.9(4) . . ?
N007 C00K C00P 124.7(5) . . ?
C00P C00K C00B 123.4(4) . . ?
C00I C00L C00F 106.1(4) . . ?
C00I C00L C00J 126.5(5) . . ?
C00J C00L C00F 127.3(4) . . ?
C00Q C00M C00E 106.3(4) . . ?
C00R C00M C00E 132.0(4) . . ?
C00R C00M C00Q 121.7(4) . . ?
N00A C00N H00N 124.9 . . ?
N00A C00N C00P 110.2(4) . . ?
C00P C00N H00N 124.9 . . ?
C00H C00O C00B 106.0(4) . . ?
C00U C00O C00B 132.2(5) . . ?
C00U C00O C00H 121.8(4) . . ?
C00K C00P C00G 127.3(4) . . ?
C00N C00P C00G 106.3(4) . . ?
C00N C00P C00K 126.4(5) . . ?
C00M C00Q N009 112.8(4) . . ?
C00W C00Q N009 126.3(4) . . ?
C00W C00Q C00M 120.8(5) . . ?
C00M C00R H00R 120.8 . . ?
C00M C00R C00T 118.5(5) . . ?
C00T C00R H00R 120.8 . . ?
C00G C00S H00S 120.9 . . ?
C01A C00S C00G 118.1(4) . . ?
C01A C00S H00S 120.9 . . ?
C00R C00T H00T 120.2 . . ?
C00R C00T C010 119.6(5) . . ?
C010 C00T H00T 120.2 . . ?
C00O C00U H00U 121.3 . . ?
C00O C00U C014 117.4(5) . . ?
C014 C00U H00U 121.3 . . ?
C00F C00V H00V 120.9 . . ?
C01D C00V C00F 118.1(5) . . ?
C01D C00V H00V 120.9 . . ?
C00Q C00W H00W 121.3 . . ?
C00Q C00W C010 117.4(5) . . ?
C010 C00W H00W 121.3 . . ?
C00D C00X H00X 121.4 . . ?
C018 C00X C00D 117.1(5) . . ?
C018 C00X H00X 121.4 . . ?
C00C C00Y H00Y 121.5 . . ?
C017 C00Y C00C 117.0(5) . . ?
C017 C00Y H00Y 121.5 . . ?
C00H C00Z H00Z 121.2 . . ?
C00H C00Z C011 117.6(5) . . ?
C011 C00Z H00Z 121.2 . . ?
C00T C010 C00W 122.0(5) . . ?
C00T C010 H010 119.0 . . ?
C00W C010 H010 119.0 . . ?
C00Z C011 H011 119.2 . . ?
C014 C011 C00Z 121.6(4) . . ?
C014 C011 H011 119.2 . . ?
N00A C012 H01E 109.1 . . ?
N00A C012 H01G 109.1 . . ?
N00A C012 C016 112.5(4) . . ?
H01E C012 H01G 107.8 . . ?
C016 C012 H01E 109.1 . . ?
C016 C012 H01G 109.1 . . ?
N008 C013 H01A 109.3 . . ?
N008 C013 H01B 109.3 . . ?
N008 C013 C015 111.6(4) . . ?
H01A C013 H01B 108.0 . . ?
C015 C013 H01A 109.3 . . ?
C015 C013 H01B 109.3 . . ?
C00U C014 H014 119.6 . . ?
C011 C014 C00U 120.9(5) . . ?
C011 C014 H014 119.6 . . ?
C01F C015 C013 119.7(5) . . ?
C01F C015 C01J 118.5(5) . . ?
C01J C015 C013 121.8(4) . . ?
C01E C016 C012 121.4(4) . . ?
C01E C016 C01H 118.6(5) . . ?
C01H C016 C012 119.8(5) . . ?
C00Y C017 H017 119.4 . . ?
C00Y C017 C01A 121.2(5) . . ?
C01A C017 H017 119.4 . . ?
C00X C018 H018 119.2 . . ?
C00X C018 C01D 121.6(5) . . ?
C01D C018 H018 119.2 . . ?
C01C C019 H019 120.6 . . ?
C01C C019 C01E 118.8(5) . . ?
C01E C019 H019 120.6 . . ?
C00S C01A C017 121.7(5) . . ?
C00S C01A H01H 119.2 . . ?
C017 C01A H01H 119.2 . . ?
C01F C01B H01C 120.3 . . ?
C01F C01B C01G 119.3(5) . . ?
C01G C01B H01C 120.3 . . ?
C019 C01C Cl02 119.0(4) . . ?
C019 C01C C01K 121.3(5) . . ?
C01K C01C Cl02 119.7(4) . . ?
C00V C01D C018 121.3(5) . . ?
C00V C01D H01D 119.3 . . ?
C018 C01D H01D 119.3 . . ?
C016 C01E C019 121.4(5) . . ?
C016 C01E H01K 119.3 . . ?
C019 C01E H01K 119.3 . . ?
C015 C01F H01F 119.6 . . ?
C01B C01F C015 120.8(5) . . ?
C01B C01F H01F 119.6 . . ?
C01B C01G Cl01 119.0(4) . . ?
C01I C01G Cl01 120.3(4) . . ?
C01I C01G C01B 120.7(5) . . ?
C016 C01H H01L 119.7 . . ?
C01K C01H C016 120.6(5) . . ?
C01K C01H H01L 119.7 . . ?
C01G C01I H01I 120.3 . . ?
C01J C01I C01G 119.3(5) . . ?
C01J C01I H01I 120.3 . . ?
C015 C01J H01J 119.3 . . ?
C01I C01J C015 121.3(5) . . ?
C01I C01J H01J 119.3 . . ?
C01C C01K H01M 120.4 . . ?
C01H C01K C01C 119.2(5) . . ?
C01H C01K H01M 120.4 . . ?
Cl03 C01L H01N 109.5 . . ?
Cl03 C01L H01O 109.5 . . ?
Cl04 C01L Cl03 110.8(4) . . ?
Cl04 C01L H01N 109.5 . . ?
Cl04 C01L H01O 109.5 . . ?
H01N C01L H01O 108.1 . . ?

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
Cl01 C01G C01I C01J -179.1(4) . . . . ?
Cl02 C01C C01K C01H 179.4(4) . . . . ?
O005 C00B C00K N007 -179.7(5) . . . . ?
O005 C00B C00K C00P 2.8(8) . . . . ?
O005 C00B C00O C00H 178.6(5) . . . . ?
O005 C00B C00O C00U -0.7(9) . . . . ?
O006 C00E C00J N009 -179.5(5) . . . . ?
O006 C00E C00J C00L -2.6(8) . . . . ?
O006 C00E C00M C00Q -179.2(5) . . . . ?
O006 C00E C00M C00R 1.2(10) . . . . ?
N007 C00H C00O C00B 1.5(6) . . . . ?
N007 C00H C00O C00U -179.1(5) . . . . ?
N007 C00H C00Z C011 176.8(5) . . . . ?
N007 C00K C00P C00G -0.3(9) . . . . ?
N007 C00K C00P C00N 179.7(5) . . . . ?
N008 C00D C00F C00L -0.7(6) . . . . ?
N008 C00D C00F C00V 178.7(5) . . . . ?
N008 C00D C00X C018 -179.6(5) . . . . ?
N008 C00I C00L C00F -1.6(6) . . . . ?
N008 C00I C00L C00J 178.4(5) . . . . ?
N008 C013 C015 C01F 55.0(6) . . . . ?
N008 C013 C015 C01J -124.3(5) . . . . ?
N009 C00J C00L C00F 0.7(9) . . . . ?
N009 C00J C00L C00I -179.4(5) . . . . ?
N009 C00Q C00W C010 -177.0(5) . . . . ?
N00A C00C C00G C00P 0.5(6) . . . . ?
N00A C00C C00G C00S -179.0(4) . . . . ?
N00A C00C C00Y C017 -179.8(5) . . . . ?
N00A C00N C00P C00G 0.9(6) . . . . ?
N00A C00N C00P C00K -179.1(5) . . . . ?
N00A C012 C016 C01E -31.2(7) . . . . ?
N00A C012 C016 C01H 153.1(5) . . . . ?
C00B C00K C00P C00G 176.8(5) . . . . ?
C00B C00K C00P C00N -3.1(8) . . . . ?
C00B C00O C00U C014 -178.6(5) . . . . ?
C00C N00A C00N C00P -0.6(6) . . . . ?
C00C N00A C012 C016 -67.9(6) . . . . ?
C00C C00G C00P C00K 179.2(5) . . . . ?
C00C C00G C00P C00N -0.9(6) . . . . ?
C00C C00G C00S C01A -0.9(7) . . . . ?
C00C C00Y C017 C01A -1.4(8) . . . . ?
C00D N008 C00I C00L 1.3(6) . . . . ?
C00D N008 C013 C015 63.5(6) . . . . ?
C00D C00F C00L C00I 1.4(6) . . . . ?
C00D C00F C00L C00J -178.6(5) . . . . ?
C00D C00F C00V C01D 0.6(7) . . . . ?
C00D C00X C018 C01D 1.0(8) . . . . ?
C00E C00J C00L C00F -175.8(5) . . . . ?
C00E C00J C00L C00I 4.2(8) . . . . ?
C00E C00M C00Q N009 -1.0(6) . . . . ?
C00E C00M C00Q C00W -178.7(5) . . . . ?
C00E C00M C00R C00T 177.8(5) . . . . ?
C00F C00D C00X C018 0.9(8) . . . . ?
C00F C00V C01D C018 1.3(8) . . . . ?
C00G C00C C00Y C017 0.1(8) . . . . ?
C00G C00S C01A C017 -0.5(8) . . . . ?
C00H N007 C00K C00B 1.3(5) . . . . ?
C00H N007 C00K C00P 178.7(5) . . . . ?
C00H C00O C00U C014 2.2(8) . . . . ?
C00H C00Z C011 C014 2.0(8) . . . . ?
C00I N008 C00D C00F -0.3(6) . . . . ?
C00I N008 C00D C00X -179.9(5) . . . . ?
C00I N008 C013 C015 -111.7(5) . . . . ?
C00J N009 C00Q C00M 2.0(6) . . . . ?
C00J N009 C00Q C00W 179.4(5) . . . . ?
C00J C00E C00M C00Q -0.2(5) . . . . ?
C00J C00E C00M C00R -179.7(6) . . . . ?
C00K N007 C00H C00O -1.8(6) . . . . ?
C00K N007 C00H C00Z 179.8(5) . . . . ?
C00K C00B C00O C00H -0.7(5) . . . . ?
C00K C00B C00O C00U 180.0(5) . . . . ?
C00L C00F C00V C01D 179.7(6) . . . . ?
C00M C00E C00J N009 1.4(5) . . . . ?
C00M C00E C00J C00L 178.3(4) . . . . ?
C00M C00Q C00W C010 0.3(7) . . . . ?
C00M C00R C00T C010 1.3(8) . . . . ?
C00N N00A C00C C00G 0.0(6) . . . . ?
C00N N00A C00C C00Y 179.9(5) . . . . ?
C00N N00A C012 C016 109.5(5) . . . . ?
C00O C00B C00K N007 -0.4(5) . . . . ?
C00O C00B C00K C00P -177.9(5) . . . . ?
C00O C00H C00Z C011 -1.5(7) . . . . ?
C00O C00U C014 C011 -1.7(8) . . . . ?
C00P C00G C00S C01A 179.7(5) . . . . ?
C00Q N009 C00J C00E -2.0(5) . . . . ?
C00Q N009 C00J C00L -178.8(5) . . . . ?
C00Q C00M C00R C00T -1.7(8) . . . . ?
C00Q C00W C010 C00T -0.7(8) . . . . ?
C00R C00M C00Q N009 178.6(5) . . . . ?
C00R C00M C00Q C00W 0.9(8) . . . . ?
C00R C00T C010 C00W -0.1(8) . . . . ?
C00S C00G C00P C00K -1.4(10) . . . . ?
C00S C00G C00P C00N 178.6(5) . . . . ?
C00V C00F C00L C00I -177.9(6) . . . . ?
C00V C00F C00L C00J 2.1(10) . . . . ?
C00X C00D C00F C00L 178.9(5) . . . . ?
C00X C00D C00F C00V -1.7(8) . . . . ?
C00X C018 C01D C00V -2.1(9) . . . . ?
C00Y C00C C00G C00P -179.3(5) . . . . ?
C00Y C00C C00G C00S 1.1(7) . . . . ?
C00Y C017 C01A C00S 1.7(9) . . . . ?
C00Z C00H C00O C00B -180.0(5) . . . . ?
C00Z C00H C00O C00U -0.6(8) . . . . ?
C00Z C011 C014 C00U -0.4(8) . . . . ?
C012 N00A C00C C00G 177.9(4) . . . . ?
C012 N00A C00C C00Y -2.3(8) . . . . ?
C012 N00A C00N C00P -178.4(5) . . . . ?
C012 C016 C01E C019 -176.3(5) . . . . ?
C012 C016 C01H C01K 175.0(5) . . . . ?
C013 N008 C00D C00F -176.2(4) . . . . ?
C013 N008 C00D C00X 4.2(8) . . . . ?
C013 N008 C00I C00L 177.1(5) . . . . ?
C013 C015 C01F C01B -178.9(4) . . . . ?
C013 C015 C01J C01I 178.3(5) . . . . ?
C016 C01H C01K C01C 1.7(8) . . . . ?
C019 C01C C01K C01H -1.3(8) . . . . ?
C01B C01G C01I C01J -0.8(8) . . . . ?
C01C C019 C01E C016 0.9(8) . . . . ?
C01E C016 C01H C01K -0.8(8) . . . . ?
C01E C019 C01C Cl02 179.4(4) . . . . ?
C01E C019 C01C C01K 0.0(8) . . . . ?
C01F C015 C01J C01I -1.0(8) . . . . ?
C01F C01B C01G Cl01 178.5(4) . . . . ?
C01F C01B C01G C01I 0.1(8) . . . . ?
C01G C01B C01F C015 0.1(8) . . . . ?
C01G C01I C01J C015 1.2(8) . . . . ?
C01H C016 C01E C019 -0.5(8) . . . . ?
C01J C015 C01F C01B 0.4(7) . . . . ?

_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 2.675
_oxdiff_exptl_absorpt_empirical_full_min 0.535
