# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_KR1112_AsSw_a
_database_code_depnum_ccdc_archive 'CCDC 2315652'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Radacki'
;Julius Maximilians University of Wuerzburg, Institute of inorganic Chemistry
Germany
;
_audit_update_record             
;
2023-12-18 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;


_audit_creation_method           'CIF-fill 1.3e (K.Radacki, 2005-22)'
_audit_creation_date             2022-07-19
_shelx_SHELXL_version_number     2018/3
_chemical_formula_moiety         'C68 H70, 2(C H2 Cl2)'
_chemical_formula_sum            'C70 H74 Cl4'
_chemical_formula_weight         1057.09
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'

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


_cell_length_a                   14.16160(10)
_cell_length_b                   14.61250(10)
_cell_length_c                   15.92860(10)
_cell_angle_alpha                66.4050(10)
_cell_angle_beta                 76.5680(10)
_cell_angle_gamma                74.1110(10)
_cell_volume                     2876.94(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    74644
_cell_measurement_theta_min      3.0540
_cell_measurement_theta_max      73.5530

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.176
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
 CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022) Numerical 
 absorption correction based on gaussian integration over a multifaceted 
 crystal model Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_preparation       
;
 Crystalls were grown from saturated solution of dichloromethane at 23 °C. 
 For data collection the crystal was immersed in a film of perfluoropolyether 
 oil, mounted on a polyimide loop and transferred to stream of cold nitrogen 
 (Oxford Cryostream 800).
;
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.0799
-1 1 -1 0.0889
0 0 -1 0.0647
1 0 -1 0.0286
-1 0 1 0.0350
0 1 1 0.0406
0 -1 -1 0.0414
1 0 1 0.0683
-1 0 -1 0.0674
2 1 -1 0.0279
-1 -1 0 0.0404
2 1 1 0.0455
-1 -1 -2 0.0564

_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.881
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet-R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 --------------------------------------------------------------------------
  1  ω     29.00  54.00   0.50    0.50    --   58.61 -95.00 -77.00   50
  2  ω    -56.00 -30.00   0.50    0.50    --  -60.19  95.00  32.00   52
  3  ω    -76.00 -51.00   0.50    0.50    --  -69.72  95.00  32.00   50
  4  ω     30.00  56.00   0.50    0.50    --   71.30 -95.00 -77.00   52
  5  ω    -84.00 -58.00   0.50    1.10    --  -76.37  95.00  32.00   52
  6  ω     40.00  65.00   0.50    1.10    --   82.31 -95.00 -77.00   50
  7  ω     12.00  37.00   0.50    0.50    --    2.00  66.00  68.04   50
  8  ω     12.00  37.00   0.50    0.50    --    2.00  66.00 171.80   50
  9  ω     16.00  41.00   0.50    0.50    --    6.00  65.00 -96.15   50
 10  ω     16.00  41.00   0.50    0.50    --    6.00  65.00 -55.45   50
 11  ω     16.00  41.00   0.50    0.50    --    6.00  65.00-162.60   50
 12  ω     17.00  42.00   0.50    0.50    --    6.00  64.00 106.85   50
 13  ω     17.00  42.00   0.50    0.50    --    6.00  64.00 -19.08   50
 14  ω     21.00  46.00   0.50    0.50    --   10.00  62.00   7.10   50
 15  ω    -44.00 -19.00   0.50    0.50    --  -14.00 130.00 -78.45   50
 16  ω     25.00  50.00   0.50    0.50    --   14.00  61.00-129.22   50
 17  ω     25.00  50.00   0.50    0.50    --   14.00  61.00 133.43   50
 18  ω     25.00  50.00   0.50    0.50    --   14.00  61.00  53.54   50
 19  ω    -48.00 -23.00   0.50    0.50    --  -18.00 130.00  45.23   50
 20  ω     30.00  55.00   0.50    0.50    --   18.00  60.00  90.24   50
 21  ω     30.00  55.00   0.50    0.50    --   18.00  59.00 -82.54   50
 22  ω     30.00  55.00   0.50    0.50    --   18.00  60.00-164.10   50
 23  ω     30.00  55.00   0.50    0.50    --   18.00  58.00 163.50   50
 24  ω     34.00  59.00   0.50    0.50    --   22.00  58.00  -4.96   50
 25  ω     34.00  59.00   0.50    0.50    --   22.00  58.00 -55.35   50
 26  ω     34.00  59.00   0.50    0.50    --   22.00  58.00 139.61   50
 27  ω     34.00  59.00   0.50    0.50    --   22.00  59.00-101.14   50
 28  ω     34.00  59.00   0.50    0.50    --   22.00  57.00 -28.76   50
 29  ω     34.00  59.00   0.50    0.50    --   22.00  59.00 107.65   50
 30  ω     34.00  59.00   0.50    0.50    --   22.00  57.00  43.73   50
 31  ω     34.00  59.00   0.50    0.50    --   22.00  57.00  66.73   50
 32  ω     34.00  59.00   0.50    0.50    --   22.00  57.00-124.00   50
 33  ω     34.00  59.00   0.50    0.50    --   22.00  59.00  14.55   50
 34  ω    -64.00 -39.00   0.50    0.50    --  -26.00 -51.00-149.29   50
 35  ω     39.00  64.00   0.50    0.50    --   26.00  52.00-154.61   50
 36  ω     39.00  64.00   0.50    0.50    --   26.00  52.00-100.33   50
 37  ω    -74.00 -48.00   0.50    0.50    --  -30.00 -47.00 -98.58   52
 38  ω    -74.00 -48.00   0.50    0.50    --  -34.00 -52.00   4.70   52
 39  ω    -74.00 -48.00   0.50    0.50    --  -34.00 -51.00-102.28   52
 40  ω     47.00  72.00   0.50    0.50    --   34.00  52.00 175.65   50
 41  ω     48.00  73.00   0.50    0.50    --   34.00  51.00 -37.60   50
 42  ω     48.00  73.00   0.50    0.50    --   34.00  51.00 165.67   50
 43  ω     48.00  73.00   0.50    0.50    --   34.00  51.00-135.25   50
 44  ω    -79.00 -53.00   0.50    0.50    --  -38.00 -49.00 -52.40   52
 45  ω    -79.00 -53.00   0.50    0.50    --  -38.00 -50.00  34.10   52
 46  ω    -81.00 -55.00   0.50    0.50    --  -38.00 -49.00 -27.19   52
 47  ω     51.00  76.00   0.50    0.50    --   38.00  52.00 139.74   50
 48  ω     52.00  77.00   0.50    0.50    --   38.00  50.00 -96.73   50
 49  ω     52.00  77.00   0.50    0.50    --   38.00  50.00-169.36   50
 50  ω     51.00  76.00   0.50    0.50    --   38.00  52.00-109.36   50
 51  ω     51.00  76.00   0.50    0.50    --   38.00  52.00-151.54   50
 52  ω     51.00  76.00   0.50    0.50    --   38.00  52.00 -84.42   50
 53  ω     56.00  81.00   0.50    0.50    --   42.00  51.00-132.73   50
 54  ω     55.00  80.00   0.50    0.50    --   42.00  52.00  29.57   50
 55  ω     55.00  80.00   0.50    0.50    --   42.00  52.00  89.81   50
 56  ω     55.00  80.00   0.50    0.50    --   42.00  52.00 -10.47   50
 57  ω    -85.00 -59.00   0.50    0.50    --  -46.00 -51.00  63.90   52
 58  ω    -86.00 -60.00   0.50    0.50    --  -46.00 -52.00  -3.66   52
 59  ω     59.00  84.00   0.50    0.50    --   46.00  52.00 -90.20   50
 60  ω     59.00  84.00   0.50    0.50    --   46.00  52.00 149.03   50
 61  ω    -89.00 -63.00   0.50    0.50    --  -50.00 -52.00-109.29   52
 62  ω    -89.00 -63.00   0.50    0.50    --  -50.00 -45.00 158.81   52
 63  ω    -89.00 -63.00   0.50    0.50    --  -50.00 -52.00 153.37   52
 64  ω    -94.00 -68.00   0.50    0.50    --  -54.00 -52.00 134.64   52
 65  ω    -94.00 -68.00   0.50    0.50    --  -54.00 -50.00-169.28   52
 66  ω    -93.00 -67.00   0.50    0.50    --  -54.00 -52.00  41.76   52
 67  ω    -92.00 -67.00   0.50    0.50    --  -54.00 -52.00  25.80   50
 68  ω    -93.00 -67.00   0.50    0.50    --  -54.00 -52.00 -84.55   52
 69  ω    -94.00 -68.00   0.50    0.50    --  -54.00 -50.00 -32.27   52
 70  ω    -94.00 -68.00   0.50    0.50    --  -54.00 -52.00 112.95   52
 71  ω    -95.00 -69.00   0.50    0.50    --  -54.00 -52.00 -68.56   52
 72  ω    -93.00 -67.00   0.50    0.50    --  -54.00 -52.00  81.92   52
 73  ω    -94.00 -68.00   0.50    0.50    --  -54.00 -51.00 -40.87   52
 74  ω    -98.00 -72.00   0.50    0.50    --  -58.00 -51.00 -47.42   52
 75  ω    -98.00 -72.00   0.50    0.50    --  -58.00 -52.00 129.26   52
 76  ω    -97.00 -72.00   0.50    0.50    --  -58.00 -49.00  65.05   50
 77  ω    -97.00 -71.00   0.50    0.50    --  -58.00 -52.00-135.68   52
 78  ω    -97.00 -71.00   0.50    0.50    --  -58.00 -51.00-130.24   52
 79  ω    -98.00 -72.00   0.50    0.50    --  -58.00 -47.00   9.34   52
 80  ω    -99.00 -73.00   0.50    0.50    --  -58.00 -52.00-150.64   52
 81  ω    -98.00 -72.00   0.50    0.50    --  -58.00 -50.00-118.70   52
 82  ω    -96.00 -71.00   0.50    0.50    --  -58.00 -52.00-172.71   50
 83  ω     23.00  51.00   0.50    0.50    --   58.61-126.00 -60.00   56
 84  ω     16.00  51.00   0.50    0.50    --   58.61 -95.00  30.00   70
 85  ω     20.00  52.00   0.50    0.50    --   58.61-126.00-180.00   64
 86  ω     17.00  45.00   0.50    0.50    --   58.61 -95.00 -30.00   56
 87  ω    -39.00 -14.00   0.50    0.50    --  -60.19 126.00 -60.00   50
 88  ω    -69.00 -22.00   0.50    0.50    --  -60.19 126.00 150.00   94
 89  ω   -102.00 -76.00   0.50    0.50    --  -62.00 -48.00 -15.94   52
 90  ω   -103.00 -77.00   0.50    0.50    --  -62.00 -50.00 104.25   52
 91  ω   -104.00 -78.00   0.50    0.50    --  -62.00 -47.00-106.37   52
 92  ω   -106.00 -80.00   0.50    0.50    --  -66.00 -48.00   0.13   52
 93  ω   -109.00 -83.00   0.50    0.50    --  -70.00 -56.00-164.13   52
 94  ω   -110.00 -84.00   0.50    0.50    --  -70.00 -56.00 -66.09   52
 95  ω   -110.00 -84.00   0.50    0.50    --  -70.00 -56.00  64.58   52
 96  ω   -109.00 -83.00   0.50    0.50    --  -70.00 -55.00  75.21   52
 97  ω   -109.00 -83.00   0.50    0.50    --  -70.00 -56.00  87.21   52
 98  ω   -112.00 -86.00   0.50    1.10    --  -74.00 -59.00  12.05   52
 99  ω   -114.00 -86.00   0.50    1.10    --  -74.00 -59.00  46.22   56
 100  ω   -112.00 -86.00   0.50    1.10    --  -74.00 -58.00  55.93   52
 101  ω   -112.00 -86.00   0.50    1.10    --  -74.00 -55.00-177.73   52
 102  ω   -113.00 -87.00   0.50    1.10    --  -74.00 -59.00 -71.46   52
 103  ω   -114.00 -88.00   0.50    1.10    --  -74.00 -55.00-117.89   52
 104  ω   -112.00 -86.00   0.50    1.10    --  -74.00 -58.00 -42.20   52
 105  ω   -112.00 -86.00   0.50    1.10    --  -74.00 -57.00 -78.45   52
 106  ω   -115.00 -89.00   0.50    1.10    --  -74.00 -59.00 138.49   52
 107  ω   -115.00 -88.00   0.50    1.10    --  -74.00 -59.00 -94.21   54
 108  ω   -113.00 -87.00   0.50    1.10    --  -74.00 -60.00 115.17   52
 109  ω   -112.00 -86.00   0.50    1.10    --  -74.00 -56.00-170.23   52
 110  ω   -113.00 -87.00   0.50    1.10    --  -74.00 -58.00  -4.19   52
 111  ω   -114.00 -88.00   0.50    1.10    --  -74.00 -59.00 167.27   52
 112  ω   -112.00 -86.00   0.50    1.10    --  -74.00 -57.00  27.29   52
 113  ω   -113.00 -87.00   0.50    1.10    --  -74.00 -53.00-159.32   52
 114  ω   -116.00 -90.00   0.50    1.10    --  -78.00 -59.00 -23.87   52
 115  ω   -118.00 -92.00   0.50    1.10    --  -79.50 -63.00 -51.13   52
 116  ω   -123.00 -91.00   0.50    1.10    --  -79.50 -60.00-113.79   64
 117  ω   -124.00 -94.00   0.50    1.10    --  -79.50 -64.00 -92.10   60
 118  ω   -117.00 -91.00   0.50    1.10    --  -79.50 -60.00 -43.49   52
 119  ω   -119.00 -92.00   0.50    1.10    --  -79.50 -60.00-173.18   54
 120  ω   -125.00 -91.00   0.50    1.10    --  -79.50 -60.00 -81.22   68
 121  ω   -117.00 -91.00   0.50    1.10    --  -79.50 -58.00   8.76   52
 122  ω   -122.00 -91.00   0.50    1.10    --  -79.50 -59.00 177.61   62
 123  ω   -126.00-100.00   0.50    1.10    --  -79.50-124.00  50.42   52
 124  ω   -118.00 -91.00   0.50    1.10    --  -79.50 -56.00  17.51   54
 125  ω   -122.00 -93.00   0.50    1.10    --  -79.50 -60.00 100.15   58
 126  ω   -125.00 -97.00   0.50    1.10    --  -79.50-134.00 157.43   56
 127  ω   -120.00 -94.00   0.50    1.10    --  -79.50 -60.00  86.80   52
 128  ω   -129.00 -93.00   0.50    1.10    --  -79.50 -48.00-138.84   72
 129  ω   -121.00 -90.00   0.50    1.10    --  -79.50 -62.00  64.47   62
 130  ω   -123.00 -96.00   0.50    1.10    --  -79.50-129.00 -19.78   54
 131  ω   -125.00 -92.00   0.50    1.10    --  -79.50-128.00-176.33   66
 132  ω   -116.00 -91.00   0.50    1.10    --  -79.50 -58.00 149.70   50
 133  ω   -100.00 -33.00   0.50    1.10    --  -79.50 122.00-173.75  134
 134  ω   -116.00 -90.00   0.50    1.10    --  -79.50 -62.00-134.50   52
 135  ω    -60.00 -32.00   0.50    1.10    --  -79.50 131.00 -11.17   56
 136  ω    -65.00 -32.00   0.50    1.10    --  -79.50 127.00  40.32   66
 137  ω    -91.00 -66.00   0.50    1.10    --  -79.50 127.00  40.32   50
 138  ω   -116.00 -91.00   0.50    1.10    --  -79.50 -58.00 124.50   50
 139  ω   -118.00 -92.00   0.50    1.10    --  -79.50 -57.00 109.50   52
 140  ω   -122.00 -91.00   0.50    1.10    --  -79.50 -60.00 -77.93   62
 141  ω    -57.00 -32.00   0.50    1.10    --  -79.50 134.00 -47.59   50
 142  ω   -126.00 -88.00   0.50    1.10    --  -79.50-136.00  90.05   76
 143  ω   -118.00 -92.00   0.50    1.10    --  -79.50 -57.00 -54.01   52
 144  ω    -97.00 -71.00   0.50    1.10    --  -79.50 134.00 -47.59   52
 145  ω   -117.00 -91.00   0.50    1.10    --  -79.50 -60.00 -40.19   52
 146  ω   -123.00 -91.00   0.50    1.10    --  -79.50 -60.00  -9.22   64
 147  ω   -118.00 -92.00   0.50    1.10    --  -79.50 -63.00  -0.27   52
 148  ω   -121.00 -94.00   0.50    1.10    --  -79.50 -64.00 171.89   54
 149  ω   -122.00 -96.00   0.50    1.10    --  -79.50 -60.00 125.54   52
 150  ω   -121.00 -92.00   0.50    1.10    --  -79.50 -61.00-152.21   58
 151  ω    -73.00 -33.00   0.50    1.10    --  -79.50 130.00  97.53   80
 152  ω   -102.00 -33.00   0.50    1.10    --  -79.50 126.00  81.43  138
 153  ω   -101.00 -33.00   0.50    1.10    --  -79.50 131.00 -76.70  136
 154  ω   -123.00 -91.00   0.50    1.10    --  -79.50 -59.00  73.79   64
 155  ω   -117.00 -91.00   0.50    1.10    --  -79.50 -59.00 104.20   52
 156  ω   -116.00 -90.00   0.50    1.10    --  -79.50 -62.00  38.99   52
 157  ω   -115.00 -90.00   0.50    1.10    --  -79.50 -62.00   6.37   50
 158  ω   -115.00 -90.00   0.50    1.10    --  -79.50 -62.00-127.25   50
 159  ω   -128.00-103.00   0.50    1.10    --  -79.50-118.00  16.46   50
 160  ω   -118.00 -92.00   0.50    1.10    --  -79.50 -57.00 -29.65   52
 161  ω   -117.00 -91.00   0.50    1.10    --  -79.50 -59.00  44.23   52
 162  ω     40.00  90.00   0.50    1.10    --   82.31 -95.00 -30.00  100
 163  ω     38.00  97.00   0.50    1.10    --   82.31-112.00  90.00  118
 164  ω     46.00 128.00   0.50    1.10    --   82.31  15.00-120.00  164
 165  ω     40.00  97.00   0.50    1.10    --   82.31-112.00 -90.00  114
 166  ω     37.00  97.00   0.50    1.10    --   82.31-112.00 150.00  120
 167  ω     36.00  97.00   0.50    1.10    --   82.31-112.00  30.00  122
 168  ω     69.00  97.00   0.50    1.10    --   82.31-112.00 120.00   56
 169  ω    102.00 127.00   0.50    1.10    --   82.31  15.00 150.00   50
 170  ω     54.00 131.00   0.50    1.10    --   82.31  15.00   0.00  154
 171  ω     72.00  97.00   0.50    1.10    --   82.31-112.00   0.00   50
 172  ω     39.00  97.00   0.50    1.10    --   82.31-112.00 -30.00  116
 173  ω     35.00  96.00   0.50    1.10    --   82.31-112.00  60.00  122
 174  ω     72.00  97.00   0.50    1.10    --   82.31-112.00 -60.00   50
 175  ω     37.00  67.00   0.50    1.10    --   82.31-112.00 -60.00   60
 176  ω     37.00  68.00   0.50    1.10    --   82.31-112.00   0.00   62
 177  ω     41.00  96.00   0.50    1.10    --   82.31-112.00-180.00  110
 178  ω     35.00  97.00   0.50    1.10    --   82.31-112.00-120.00  124
 179  ω    100.00 131.00   0.50    1.10    --   82.31  15.00  90.00   62
 180  ω     46.00  84.00   0.50    1.10    --   82.31  15.00  90.00   76
 181  ω     40.00 101.00   0.50    1.10    --   85.25-131.00-125.96  122
 182  ω     40.00 100.00   0.50    1.10    --   85.25-133.00 130.81  120
 183  ω     99.00 127.00   0.50    1.10    --   85.25 121.00-163.15   56
 184  ω    104.00 132.00   0.50    1.10    --   85.25 113.00  38.51   56
;
_diffrn_orient_matrix_type       
;
 CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      -0.0440209000
_diffrn_orient_matrix_UB_12      0.0519031000
_diffrn_orient_matrix_UB_13      -0.0916669000
_diffrn_orient_matrix_UB_21      -0.0731120000
_diffrn_orient_matrix_UB_22      -0.0729811000
_diffrn_orient_matrix_UB_23      0.0375376000
_diffrn_orient_matrix_UB_31      -0.0759111000
_diffrn_orient_matrix_UB_32      0.0760472000
_diffrn_orient_matrix_UB_33      0.0393310000
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            123212
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.057
_diffrn_reflns_theta_max         75.002
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11428
_reflns_number_gt                10627
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal class for the 
 calculation of statistics and refinement. _reflns_Friedel_fraction is 
 defined as the number of unique Friedel pairs measured divided by the number 
 that would be possible theoretically, ignoring centric projections and 
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          
;
 Two tert-butyl groups were rotationally disordered. The displacement 
 parameters of opposit atoms belonging to these groups were constrained to 
 each other with EADP keyword. Additionally all ADPs were restraint with RIGU 
 keyword in ShelXL input ('enhanced rigid bond' restraint for all bonds in 
 the connectivity list), similarity restraint SIMU and their Uii parameters 
 were restrained with ISOR keyword to approximate isotropic behavior.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0805P)²+3.2811P] where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11428
_refine_ls_number_parameters     687
_refine_ls_number_restraints     413
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0643
_refine_ls_wR_factor_ref         0.1710
_refine_ls_wR_factor_gt          0.1687
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.170
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.062
_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_
_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
C1_1 C 0.29574(16) 0.35074(16) 0.68852(14) 0.0263(4) Uani 1 1 d . . . . .
C2_1 C 0.23940(16) 0.31974(16) 0.64810(14) 0.0266(4) Uani 1 1 d . . . . .
H2_1 H 0.205549 0.368890 0.598527 0.032 Uiso 1 1 calc R U . . .
C3_1 C 0.23130(15) 0.21742(16) 0.67878(13) 0.0240(4) Uani 1 1 d . . . . .
C4_1 C 0.17255(15) 0.18469(17) 0.63815(14) 0.0271(4) Uani 1 1 d . . . . .
H4_1 H 0.138987 0.233163 0.588113 0.033 Uiso 1 1 calc R U . . .
C5_1 C 0.16401(15) 0.08607(17) 0.66971(14) 0.0273(4) Uani 1 1 d . . . . .
H5_1 H 0.122848 0.067255 0.642558 0.033 Uiso 1 1 calc R U . . .
C6_1 C 0.21555(15) 0.00925(16) 0.74312(14) 0.0242(4) Uani 1 1 d . . . . .
C7_1 C 0.20343(16) -0.09222(16) 0.78044(15) 0.0268(4) Uani 1 1 d . . . . .
H7_1 H 0.161111 -0.111799 0.755112 0.032 Uiso 1 1 calc R U . . .
C8_1 C 0.25147(14) -0.16455(15) 0.85316(14) 0.0261(4) Uani 1 1 d D . . . .
C9_1 C 0.32064(15) -0.13597(15) 0.88403(14) 0.0238(4) Uani 1 1 d . . . . .
H9_1 H 0.357282 -0.186145 0.931168 0.029 Uiso 1 1 calc R U . . .
C10_1 C 0.33728(14) -0.03653(15) 0.84781(13) 0.0220(4) Uani 1 1 d . . . . .
C11_1 C 0.40134(14) -0.00400(15) 0.88579(13) 0.0213(4) Uani 1 1 d . . . . .
C12_1 C 0.48204(14) -0.07555(14) 0.93562(13) 0.0204(4) Uani 1 1 d . . . . .
C13_1 C 0.53332(15) -0.16340(15) 0.91642(13) 0.0218(4) Uani 1 1 d . . . . .
H13_1 H 0.511639 -0.179998 0.873099 0.026 Uiso 1 1 calc R U . . .
C14_1 C 0.61545(14) -0.22712(14) 0.95934(13) 0.0211(4) Uani 1 1 d . . . . .
C15_1 C 0.63803(14) -0.20924(14) 1.03135(13) 0.0204(4) Uani 1 1 d . . . . .
H15_1 H 0.688128 -0.256914 1.066411 0.025 Uiso 1 1 calc R U . . .
C16_1 C 0.58863(14) -0.12248(14) 1.05348(13) 0.0194(4) Uani 1 1 d . . . . .
C17_1 C 0.51806(14) -0.04944(14) 0.99697(13) 0.0195(4) Uani 1 1 d . . . . .
C18_1 C 0.38205(14) 0.09772(15) 0.87740(13) 0.0205(4) Uani 1 1 d . . . . .
C19_1 C 0.33223(14) 0.17537(15) 0.80023(13) 0.0212(4) Uani 1 1 d . . . . .
C20_1 C 0.34067(15) 0.27754(15) 0.76510(14) 0.0235(4) Uani 1 1 d . . . . .
H20_1 H 0.378195 0.298365 0.794055 0.028 Uiso 1 1 calc R U . . .
C21_1 C 0.28177(14) 0.14363(15) 0.75271(13) 0.0220(4) Uani 1 1 d . . . . .
C22_1 C 0.27832(14) 0.03886(15) 0.78111(13) 0.0219(4) Uani 1 1 d . . . . .
C23_1 C 0.31204(19) 0.46041(17) 0.65205(16) 0.0342(5) Uani 1 1 d . . . . .
C24_1 C 0.2499(3) 0.5317(2) 0.5749(2) 0.0615(9) Uani 1 1 d . . . . .
H24A_1 H 0.256622 0.602041 0.558512 0.092 Uiso 1 1 calc R U . . .
H24B_1 H 0.180129 0.526876 0.596443 0.092 Uiso 1 1 calc R U . . .
H24C_1 H 0.273199 0.511842 0.520537 0.092 Uiso 1 1 calc R U . . .
C25_1 C 0.4221(2) 0.4600(2) 0.61641(19) 0.0467(6) Uani 1 1 d . . . . .
H25A_1 H 0.433413 0.529607 0.593824 0.070 Uiso 1 1 calc R U . . .
H25B_1 H 0.442197 0.433643 0.565793 0.070 Uiso 1 1 calc R U . . .
H25C_1 H 0.461223 0.416321 0.666756 0.070 Uiso 1 1 calc R U . . .
C26_1 C 0.2813(2) 0.50326(18) 0.73054(19) 0.0402(6) Uani 1 1 d . . . . .
H26A_1 H 0.291692 0.573383 0.706618 0.060 Uiso 1 1 calc R U . . .
H26B_1 H 0.321603 0.460999 0.780310 0.060 Uiso 1 1 calc R U . . .
H26C_1 H 0.211136 0.502687 0.754669 0.060 Uiso 1 1 calc R U . . .
C27_2 C 0.22987(12) -0.27325(11) 0.90483(11) 0.0318(5) Uani 0.136(4) 1 d DG U P
A 1
C28_2 C 0.2897(2) -0.32881(19) 0.98602(18) 0.0878(15) Uani 0.136(4) 1 d DG U P
A 1
H28A_2 H 0.257838 -0.383461 1.032745 0.132 Uiso 0.136(4) 1 calc R U P A 1
H28B_2 H 0.292366 -0.280469 1.013430 0.132 Uiso 0.136(4) 1 calc R U P A 1
H28C_2 H 0.357133 -0.358092 0.963892 0.132 Uiso 0.136(4) 1 calc R U P A 1
C29_2 C 0.11920(12) -0.2663(2) 0.9413(3) 0.0777(14) Uani 0.136(4) 1 d DG U P A
1
H29A_2 H 0.094216 -0.313144 0.925834 0.117 Uiso 0.136(4) 1 calc R U P A 1
H29B_2 H 0.083283 -0.196430 0.912688 0.117 Uiso 0.136(4) 1 calc R U P A 1
H29C_2 H 0.109219 -0.285051 1.008564 0.117 Uiso 0.136(4) 1 calc R U P A 1
C30_2 C 0.2597(3) -0.33208(19) 0.83884(17) 0.0648(11) Uani 0.136(4) 1 d DG U P
A 1
H30A_2 H 0.235788 -0.396193 0.868401 0.097 Uiso 0.136(4) 1 calc R U P A 1
H30B_2 H 0.332073 -0.346867 0.823989 0.097 Uiso 0.136(4) 1 calc R U P A 1
H30C_2 H 0.230307 -0.290868 0.781851 0.097 Uiso 0.136(4) 1 calc R U P A 1
C27_20 C 0.22987(12) -0.27325(11) 0.90483(11) 0.0318(5) Uani 0.864(4) 1 d DG U
P A 2
C28_20 C 0.1560(3) -0.2893(2) 0.8581(2) 0.0878(15) Uani 0.864(4) 1 d DG U P A 2
H28A_20 H 0.138571 -0.356151 0.893892 0.132 Uiso 0.864(4) 1 calc R U P A 2
H28B_20 H 0.186136 -0.286438 0.795306 0.132 Uiso 0.864(4) 1 calc R U P A 2
H28C_20 H 0.096109 -0.235773 0.854996 0.132 Uiso 0.864(4) 1 calc R U P A 2
C29_20 C 0.32651(17) -0.35181(15) 0.9028(2) 0.0777(14) Uani 0.864(4) 1 d DG U P
A 2
H29A_20 H 0.312364 -0.420633 0.932133 0.117 Uiso 0.864(4) 1 calc R U P A 2
H29B_20 H 0.372125 -0.344566 0.936509 0.117 Uiso 0.864(4) 1 calc R U P A 2
H29C_20 H 0.356947 -0.340565 0.838533 0.117 Uiso 0.864(4) 1 calc R U P A 2
C30_20 C 0.1860(3) -0.2861(2) 1.00524(13) 0.0648(11) Uani 0.864(4) 1 d DG U P A
2
H30A_20 H 0.174389 -0.355583 1.038778 0.097 Uiso 0.864(4) 1 calc R U P A 2
H30B_20 H 0.123115 -0.237114 1.006582 0.097 Uiso 0.864(4) 1 calc R U P A 2
H30C_20 H 0.232470 -0.273759 1.034660 0.097 Uiso 0.864(4) 1 calc R U P A 2
C31 C 0.67961(15) -0.31115(15) 0.92368(14) 0.0245(4) Uani 1 1 d . . . . .
C32 C 0.61492(17) -0.37588(17) 0.91681(17) 0.0324(5) Uani 1 1 d . . . . .
H32A H 0.657128 -0.429713 0.895068 0.049 Uiso 1 1 calc R U . . .
H32B H 0.567913 -0.332510 0.873106 0.049 Uiso 1 1 calc R U . . .
H32C H 0.578346 -0.406809 0.977856 0.049 Uiso 1 1 calc R U . . .
C33 C 0.75847(17) -0.38134(17) 0.98534(17) 0.0321(5) Uani 1 1 d . . . . .
H33A H 0.795543 -0.435199 0.961454 0.048 Uiso 1 1 calc R U . . .
H33B H 0.726327 -0.412150 1.048566 0.048 Uiso 1 1 calc R U . . .
H33C H 0.804062 -0.341647 0.985504 0.048 Uiso 1 1 calc R U . . .
C34 C 0.7326(2) -0.25975(19) 0.82658(17) 0.0398(6) Uani 1 1 d . . . . .
H34A H 0.772896 -0.312090 0.802005 0.060 Uiso 1 1 calc R U . . .
H34B H 0.775539 -0.219326 0.830125 0.060 Uiso 1 1 calc R U . . .
H34C H 0.683311 -0.215045 0.785658 0.060 Uiso 1 1 calc R U . . .
C1_11 C 0.40861(15) 0.31861(15) 0.35395(14) 0.0247(4) Uani 1 1 d D . . . .
C2_11 C 0.45960(15) 0.38921(16) 0.28479(15) 0.0261(4) Uani 1 1 d . . . . .
H2_11 H 0.526277 0.366742 0.261461 0.031 Uiso 1 1 calc R U . . .
C3_11 C 0.41532(15) 0.49278(15) 0.24845(14) 0.0230(4) Uani 1 1 d . . . . .
C4_11 C 0.46726(15) 0.56685(16) 0.17708(14) 0.0267(4) Uani 1 1 d . . . . .
H4_11 H 0.532934 0.544935 0.151158 0.032 Uiso 1 1 calc R U . . .
C5_11 C 0.42443(15) 0.66740(16) 0.14598(14) 0.0258(4) Uani 1 1 d . . . . .
H5_11 H 0.459686 0.714188 0.097151 0.031 Uiso 1 1 calc R U . . .
C6_11 C 0.32666(15) 0.70432(15) 0.18564(13) 0.0224(4) Uani 1 1 d . . . . .
C7_11 C 0.28213(15) 0.80846(15) 0.15563(13) 0.0237(4) Uani 1 1 d . . . . .
H7_11 H 0.317622 0.856012 0.108049 0.028 Uiso 1 1 calc R U . . .
C8_11 C 0.18748(15) 0.84337(15) 0.19395(13) 0.0229(4) Uani 1 1 d . . . . .
C9_11 C 0.13902(15) 0.77242(14) 0.26822(13) 0.0213(4) Uani 1 1 d . . . . .
H9_11 H 0.074816 0.795958 0.295830 0.026 Uiso 1 1 calc R U . . .
C10_11 C 0.18164(14) 0.66849(14) 0.30306(13) 0.0200(4) Uani 1 1 d . . . . .
C11_11 C 0.13068(14) 0.59320(14) 0.37821(13) 0.0192(4) Uani 1 1 d . . . . .
C12_11 C 0.05307(14) 0.61913(14) 0.44800(13) 0.0187(4) Uani 1 1 d . . . . .
C13_11 C 0.04697(14) 0.70369(14) 0.47188(13) 0.0195(4) Uani 1 1 d . . . . .
H13_11 H 0.089702 0.750083 0.436737 0.023 Uiso 1 1 calc R U . . .
C14_11 C -0.02022(14) 0.72105(14) 0.54584(13) 0.0198(4) Uani 1 1 d . . . . .
C15_11 C -0.09143(14) 0.66043(14) 0.58886(13) 0.0200(4) Uani 1 1 d . . . . .
H15_11 H -0.142831 0.677089 0.633829 0.024 Uiso 1 1 calc R U . . .
C16_11 C -0.08883(14) 0.57562(14) 0.56728(13) 0.0189(4) Uani 1 1 d . . . . .
C17_11 C -0.00857(14) 0.54871(13) 0.50413(13) 0.0182(4) Uani 1 1 d . . . . .
C18_11 C 0.15907(14) 0.49165(14) 0.38464(13) 0.0195(4) Uani 1 1 d . . . . .
C19_11 C 0.26013(14) 0.45461(14) 0.34756(13) 0.0200(4) Uani 1 1 d . . . . .
C20_11 C 0.30832(15) 0.35190(15) 0.38209(13) 0.0223(4) Uani 1 1 d . . . . .
H20_11 H 0.271459 0.303333 0.426127 0.027 Uiso 1 1 calc R U . . .
C21_11 C 0.31669(14) 0.52677(14) 0.28427(13) 0.0204(4) Uani 1 1 d . . . . .
C22_11 C 0.27439(14) 0.63329(14) 0.25696(13) 0.0205(4) Uani 1 1 d . . . . .
C23_12 C 0.4597(2) 0.20725(15) 0.40484(19) 0.0293(5) Uani 0.542(3) 1 d DG U P B
1
C24_12 C 0.5634(3) 0.1808(4) 0.3544(3) 0.0694(15) Uani 0.542(3) 1 d G U P B 1
H24A_12 H 0.585943 0.106534 0.375499 0.104 Uiso 0.542(3) 1 calc R U P B 1
H24B_12 H 0.609423 0.210939 0.367737 0.104 Uiso 0.542(3) 1 calc R U P B 1
H24C_12 H 0.561294 0.207948 0.287599 0.104 Uiso 0.542(3) 1 calc R U P B 1
C25_12 C 0.4678(4) 0.1966(3) 0.5026(2) 0.0471(9) Uani 0.542(3) 1 d G U P B 1
H25A_12 H 0.503543 0.127834 0.534879 0.071 Uiso 0.542(3) 1 calc R U P B 1
H25B_12 H 0.401138 0.208357 0.536537 0.071 Uiso 0.542(3) 1 calc R U P B 1
H25C_12 H 0.503726 0.246938 0.498969 0.071 Uiso 0.542(3) 1 calc R U P B 1
C26_12 C 0.3967(4) 0.1345(3) 0.4105(4) 0.0642(12) Uani 0.542(3) 1 d G U P B 1
H26A_12 H 0.425698 0.064634 0.447513 0.096 Uiso 0.542(3) 1 calc R U P B 1
H26B_12 H 0.394762 0.138375 0.348033 0.096 Uiso 0.542(3) 1 calc R U P B 1
H26C_12 H 0.329134 0.153979 0.439542 0.096 Uiso 0.542(3) 1 calc R U P B 1
C23_120 C 0.4630(3) 0.20715(17) 0.3989(2) 0.0293(5) Uani 0.458(3) 1 d DG U P B
2
C24_120 C 0.3922(4) 0.1402(4) 0.4683(4) 0.0694(15) Uani 0.458(3) 1 d G U P B 2
H24A_120 H 0.428468 0.069588 0.492396 0.104 Uiso 0.458(3) 1 calc R U P B 2
H24B_120 H 0.338464 0.143169 0.437456 0.104 Uiso 0.458(3) 1 calc R U P B 2
H24C_120 H 0.364254 0.164971 0.519491 0.104 Uiso 0.458(3) 1 calc R U P B 2
C25_120 C 0.5153(4) 0.1616(4) 0.3247(3) 0.0471(9) Uani 0.458(3) 1 d G U P B 2
H25A_120 H 0.552802 0.092641 0.353952 0.071 Uiso 0.458(3) 1 calc R U P B 2
H25B_120 H 0.560789 0.204401 0.280351 0.071 Uiso 0.458(3) 1 calc R U P B 2
H25C_120 H 0.465896 0.158603 0.292346 0.071 Uiso 0.458(3) 1 calc R U P B 2
C26_120 C 0.5402(5) 0.2121(4) 0.4493(4) 0.0642(12) Uani 0.458(3) 1 d G U P B 2
H26A_120 H 0.573601 0.142736 0.483195 0.096 Uiso 0.458(3) 1 calc R U P B 2
H26B_120 H 0.507244 0.246916 0.492842 0.096 Uiso 0.458(3) 1 calc R U P B 2
H26C_120 H 0.589085 0.249704 0.404117 0.096 Uiso 0.458(3) 1 calc R U P B 2
C27_13 C 0.13345(16) 0.95525(15) 0.15698(14) 0.0270(4) Uani 1 1 d . . . . .
C28_13 C 0.2010(2) 1.02320(17) 0.08323(18) 0.0427(6) Uani 1 1 d . . . . .
H28A_13 H 0.165269 1.094381 0.064263 0.064 Uiso 1 1 calc R U . . .
H28B_13 H 0.220784 1.002041 0.029476 0.064 Uiso 1 1 calc R U . . .
H28C_13 H 0.260180 1.016674 0.108769 0.064 Uiso 1 1 calc R U . . .
C29_13 C 0.09716(18) 0.99648(16) 0.23603(16) 0.0317(5) Uani 1 1 d . . . . .
H29A_13 H 0.064045 1.068264 0.211540 0.047 Uiso 1 1 calc R U . . .
H29B_13 H 0.153865 0.990639 0.264607 0.047 Uiso 1 1 calc R U . . .
H29C_13 H 0.050378 0.956909 0.282489 0.047 Uiso 1 1 calc R U . . .
C30_13 C 0.04408(19) 0.96081(18) 0.11473(17) 0.0373(5) Uani 1 1 d . . . . .
H30A_13 H 0.008227 1.031715 0.091570 0.056 Uiso 1 1 calc R U . . .
H30B_13 H -0.000234 0.918791 0.162103 0.056 Uiso 1 1 calc R U . . .
H30C_13 H 0.067208 0.935474 0.063536 0.056 Uiso 1 1 calc R U . . .
C31_13 C -0.01689(15) 0.80148(14) 0.58377(14) 0.0224(4) Uani 1 1 d . . . . .
C32_13 C 0.06255(18) 0.86365(17) 0.52652(16) 0.0314(5) Uani 1 1 d . . . . .
H32A_13 H 0.063011 0.913140 0.553491 0.047 Uiso 1 1 calc R U . . .
H32B_13 H 0.047882 0.899828 0.462821 0.047 Uiso 1 1 calc R U . . .
H32C_13 H 0.127633 0.817772 0.526574 0.047 Uiso 1 1 calc R U . . .
C33_13 C 0.00804(18) 0.74584(16) 0.68322(15) 0.0299(5) Uani 1 1 d . . . . .
H33A_13 H 0.009466 0.795961 0.709107 0.045 Uiso 1 1 calc R U . . .
H33B_13 H 0.073068 0.699963 0.682678 0.045 Uiso 1 1 calc R U . . .
H33C_13 H -0.042517 0.706160 0.721238 0.045 Uiso 1 1 calc R U . . .
C34_13 C -0.11835(16) 0.87411(15) 0.58540(15) 0.0262(4) Uani 1 1 d . . . . .
H34A_13 H -0.115316 0.925155 0.609520 0.039 Uiso 1 1 calc R U . . .
H34B_13 H -0.168780 0.835106 0.625238 0.039 Uiso 1 1 calc R U . . .
H34C_13 H -0.135655 0.908392 0.522481 0.039 Uiso 1 1 calc R U . . .
C1_3 C 0.5882(2) 0.1564(2) 0.69226(19) 0.0452(6) Uani 1 1 d . . . . .
H1A_3 H 0.585092 0.160565 0.753402 0.054 Uiso 1 1 calc R U . . .
H1B_3 H 0.519932 0.178780 0.676301 0.054 Uiso 1 1 calc R U . . .
Cl2_3 Cl 0.63307(8) 0.03044(7) 0.69970(8) 0.0805(3) Uani 1 1 d . . . . .
Cl3_3 Cl 0.66181(6) 0.23866(6) 0.60963(5) 0.0580(2) Uani 1 1 d . . . . .
C1_4 C 0.0093(2) 0.3513(3) 0.8071(2) 0.0560(8) Uani 1 1 d . . . . .
H1A_4 H 0.045087 0.356102 0.744634 0.067 Uiso 1 1 calc R U . . .
H1B_4 H -0.053074 0.328728 0.814637 0.067 Uiso 1 1 calc R U . . .
Cl2_4 Cl 0.08239(6) 0.26036(7) 0.89058(6) 0.0624(2) Uani 1 1 d . . . . .
Cl3_4 Cl -0.01904(9) 0.47135(7) 0.81592(9) 0.0914(4) Uani 1 1 d . . . . .


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
C1_1 C2_1 1.388(3) . ?
C1_1 C20_1 1.407(3) . ?
C1_1 C23_1 1.534(3) . ?
C2_1 C3_1 1.404(3) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C21_1 1.419(3) . ?
C3_1 C4_1 1.434(3) . ?
C4_1 C5_1 1.353(3) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.434(3) . ?
C5_1 H5_1 0.9500 . ?
C6_1 C7_1 1.403(3) . ?
C6_1 C22_1 1.419(3) . ?
C7_1 C8_1 1.383(3) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.410(3) . ?
C8_1 C27_20 1.548(2) . ?
C8_1 C27_2 1.548(2) . ?
C9_1 C10_1 1.398(3) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C22_1 1.418(3) . ?
C10_1 C11_1 1.462(3) . ?
C11_1 C18_1 1.392(3) . ?
C11_1 C12_1 1.460(3) . ?
C12_1 C13_1 1.403(3) . ?
C12_1 C17_1 1.413(3) . ?
C13_1 C14_1 1.398(3) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.394(3) . ?
C14_1 C31 1.537(3) . ?
C15_1 C16_1 1.407(3) . ?
C15_1 H15_1 0.9500 . ?
C16_1 C17_1 1.419(3) . ?
C16_1 C18_1 1.459(3) 2_657 ?
C17_1 C17_1 1.429(4) 2_657 ?
C18_1 C19_1 1.464(3) . ?
C19_1 C20_1 1.398(3) . ?
C19_1 C21_1 1.419(3) . ?
C20_1 H20_1 0.9500 . ?
C21_1 C22_1 1.424(3) . ?
C23_1 C25_1 1.529(4) . ?
C23_1 C24_1 1.531(3) . ?
C23_1 C26_1 1.539(4) . ?
C24_1 H24A_1 0.9800 . ?
C24_1 H24B_1 0.9800 . ?
C24_1 H24C_1 0.9800 . ?
C25_1 H25A_1 0.9800 . ?
C25_1 H25B_1 0.9800 . ?
C25_1 H25C_1 0.9800 . ?
C26_1 H26A_1 0.9800 . ?
C26_1 H26B_1 0.9800 . ?
C26_1 H26C_1 0.9800 . ?
C27_2 C28_2 1.5300 . ?
C27_2 C29_2 1.5300 . ?
C27_2 C30_2 1.5300 . ?
C28_2 H28A_2 0.9800 . ?
C28_2 H28B_2 0.9800 . ?
C28_2 H28C_2 0.9800 . ?
C29_2 H29A_2 0.9800 . ?
C29_2 H29B_2 0.9800 . ?
C29_2 H29C_2 0.9800 . ?
C30_2 H30A_2 0.9800 . ?
C30_2 H30B_2 0.9800 . ?
C30_2 H30C_2 0.9800 . ?
C27_20 C28_20 1.5300 . ?
C27_20 C30_20 1.5300 . ?
C27_20 C29_20 1.5300 . ?
C28_20 H28A_20 0.9800 . ?
C28_20 H28B_20 0.9800 . ?
C28_20 H28C_20 0.9800 . ?
C29_20 H29A_20 0.9800 . ?
C29_20 H29B_20 0.9800 . ?
C29_20 H29C_20 0.9800 . ?
C30_20 H30A_20 0.9800 . ?
C30_20 H30B_20 0.9800 . ?
C30_20 H30C_20 0.9800 . ?
C31 C33 1.530(3) . ?
C31 C32 1.533(3) . ?
C31 C34 1.536(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C1_11 C2_11 1.388(3) . ?
C1_11 C20_11 1.398(3) . ?
C1_11 C23_120 1.547(3) . ?
C1_11 C23_12 1.549(3) . ?
C2_11 C3_11 1.402(3) . ?
C2_11 H2_11 0.9500 . ?
C3_11 C21_11 1.414(3) . ?
C3_11 C4_11 1.438(3) . ?
C4_11 C5_11 1.357(3) . ?
C4_11 H4_11 0.9500 . ?
C5_11 C6_11 1.437(3) . ?
C5_11 H5_11 0.9500 . ?
C6_11 C7_11 1.405(3) . ?
C6_11 C22_11 1.415(3) . ?
C7_11 C8_11 1.387(3) . ?
C7_11 H7_11 0.9500 . ?
C8_11 C9_11 1.406(3) . ?
C8_11 C27_13 1.536(3) . ?
C9_11 C10_11 1.399(3) . ?
C9_11 H9_11 0.9500 . ?
C10_11 C22_11 1.419(3) . ?
C10_11 C11_11 1.464(3) . ?
C11_11 C18_11 1.395(3) . ?
C11_11 C12_11 1.459(3) . ?
C12_11 C13_11 1.408(3) . ?
C12_11 C17_11 1.419(3) . ?
C13_11 C14_11 1.394(3) . ?
C13_11 H13_11 0.9500 . ?
C14_11 C15_11 1.398(3) . ?
C14_11 C31_13 1.536(3) . ?
C15_11 C16_11 1.402(3) . ?
C15_11 H15_11 0.9500 . ?
C16_11 C17_11 1.414(3) . ?
C16_11 C18_11 1.456(3) 2_566 ?
C17_11 C17_11 1.431(4) 2_566 ?
C18_11 C19_11 1.459(3) . ?
C19_11 C20_11 1.405(3) . ?
C19_11 C21_11 1.416(3) . ?
C20_11 H20_11 0.9500 . ?
C21_11 C22_11 1.428(3) . ?
C23_12 C25_12 1.5299 . ?
C23_12 C26_12 1.5300 . ?
C23_12 C24_12 1.5300 . ?
C24_12 H24A_12 0.9800 . ?
C24_12 H24B_12 0.9800 . ?
C24_12 H24C_12 0.9800 . ?
C25_12 H25A_12 0.9800 . ?
C25_12 H25B_12 0.9800 . ?
C25_12 H25C_12 0.9800 . ?
C26_12 H26A_12 0.9800 . ?
C26_12 H26B_12 0.9800 . ?
C26_12 H26C_12 0.9800 . ?
C23_120 C26_120 1.5300 . ?
C23_120 C24_120 1.5300 . ?
C23_120 C25_120 1.5300 . ?
C24_120 H24A_120 0.9800 . ?
C24_120 H24B_120 0.9800 . ?
C24_120 H24C_120 0.9800 . ?
C25_120 H25A_120 0.9800 . ?
C25_120 H25B_120 0.9800 . ?
C25_120 H25C_120 0.9800 . ?
C26_120 H26A_120 0.9800 . ?
C26_120 H26B_120 0.9800 . ?
C26_120 H26C_120 0.9800 . ?
C27_13 C28_13 1.531(3) . ?
C27_13 C29_13 1.533(3) . ?
C27_13 C30_13 1.535(3) . ?
C28_13 H28A_13 0.9800 . ?
C28_13 H28B_13 0.9800 . ?
C28_13 H28C_13 0.9800 . ?
C29_13 H29A_13 0.9800 . ?
C29_13 H29B_13 0.9800 . ?
C29_13 H29C_13 0.9800 . ?
C30_13 H30A_13 0.9800 . ?
C30_13 H30B_13 0.9800 . ?
C30_13 H30C_13 0.9800 . ?
C31_13 C32_13 1.530(3) . ?
C31_13 C34_13 1.537(3) . ?
C31_13 C33_13 1.539(3) . ?
C32_13 H32A_13 0.9800 . ?
C32_13 H32B_13 0.9800 . ?
C32_13 H32C_13 0.9800 . ?
C33_13 H33A_13 0.9800 . ?
C33_13 H33B_13 0.9800 . ?
C33_13 H33C_13 0.9800 . ?
C34_13 H34A_13 0.9800 . ?
C34_13 H34B_13 0.9800 . ?
C34_13 H34C_13 0.9800 . ?
C1_3 Cl2_3 1.740(3) . ?
C1_3 Cl3_3 1.746(3) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?
C1_4 Cl3_4 1.746(4) . ?
C1_4 Cl2_4 1.755(3) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 C1_1 C20_1 118.12(19) . . ?
C2_1 C1_1 C23_1 122.66(18) . . ?
C20_1 C1_1 C23_1 119.21(19) . . ?
C1_1 C2_1 C3_1 121.51(18) . . ?
C1_1 C2_1 H2_1 119.2 . . ?
C3_1 C2_1 H2_1 119.2 . . ?
C2_1 C3_1 C21_1 119.51(19) . . ?
C2_1 C3_1 C4_1 121.99(18) . . ?
C21_1 C3_1 C4_1 118.49(19) . . ?
C5_1 C4_1 C3_1 121.25(19) . . ?
C5_1 C4_1 H4_1 119.4 . . ?
C3_1 C4_1 H4_1 119.4 . . ?
C4_1 C5_1 C6_1 121.65(19) . . ?
C4_1 C5_1 H5_1 119.2 . . ?
C6_1 C5_1 H5_1 119.2 . . ?
C7_1 C6_1 C22_1 119.26(18) . . ?
C7_1 C6_1 C5_1 122.60(19) . . ?
C22_1 C6_1 C5_1 118.09(19) . . ?
C8_1 C7_1 C6_1 121.76(19) . . ?
C8_1 C7_1 H7_1 119.1 . . ?
C6_1 C7_1 H7_1 119.1 . . ?
C7_1 C8_1 C9_1 118.00(19) . . ?
C7_1 C8_1 C27_20 123.43(16) . . ?
C9_1 C8_1 C27_20 118.51(15) . . ?
C7_1 C8_1 C27_2 123.43(16) . . ?
C9_1 C8_1 C27_2 118.51(15) . . ?
C10_1 C9_1 C8_1 122.40(18) . . ?
C10_1 C9_1 H9_1 118.8 . . ?
C8_1 C9_1 H9_1 118.8 . . ?
C9_1 C10_1 C22_1 118.22(18) . . ?
C9_1 C10_1 C11_1 122.60(18) . . ?
C22_1 C10_1 C11_1 118.48(18) . . ?
C18_1 C11_1 C12_1 119.05(18) . . ?
C18_1 C11_1 C10_1 118.78(17) . . ?
C12_1 C11_1 C10_1 122.12(17) . . ?
C13_1 C12_1 C17_1 118.35(17) . . ?
C13_1 C12_1 C11_1 122.23(18) . . ?
C17_1 C12_1 C11_1 118.94(17) . . ?
C14_1 C13_1 C12_1 121.76(18) . . ?
C14_1 C13_1 H13_1 119.1 . . ?
C12_1 C13_1 H13_1 119.1 . . ?
C15_1 C14_1 C13_1 118.15(17) . . ?
C15_1 C14_1 C31 122.38(17) . . ?
C13_1 C14_1 C31 119.42(17) . . ?
C14_1 C15_1 C16_1 121.75(17) . . ?
C14_1 C15_1 H15_1 119.1 . . ?
C16_1 C15_1 H15_1 119.1 . . ?
C15_1 C16_1 C17_1 118.16(17) . . ?
C15_1 C16_1 C18_1 122.28(17) . 2_657 ?
C17_1 C16_1 C18_1 118.89(17) . 2_657 ?
C12_1 C17_1 C16_1 119.62(17) . . ?
C12_1 C17_1 C17_1 119.9(2) . 2_657 ?
C16_1 C17_1 C17_1 120.4(2) . 2_657 ?
C11_1 C18_1 C16_1 118.60(17) . 2_657 ?
C11_1 C18_1 C19_1 118.72(17) . . ?
C16_1 C18_1 C19_1 122.68(17) 2_657 . ?
C20_1 C19_1 C21_1 118.23(18) . . ?
C20_1 C19_1 C18_1 123.01(18) . . ?
C21_1 C19_1 C18_1 118.42(17) . . ?
C19_1 C20_1 C1_1 122.56(19) . . ?
C19_1 C20_1 H20_1 118.7 . . ?
C1_1 C20_1 H20_1 118.7 . . ?
C3_1 C21_1 C19_1 119.63(18) . . ?
C3_1 C21_1 C22_1 119.94(18) . . ?
C19_1 C21_1 C22_1 120.38(17) . . ?
C10_1 C22_1 C6_1 119.58(18) . . ?
C10_1 C22_1 C21_1 120.22(18) . . ?
C6_1 C22_1 C21_1 120.21(18) . . ?
C25_1 C23_1 C24_1 109.9(2) . . ?
C25_1 C23_1 C1_1 108.9(2) . . ?
C24_1 C23_1 C1_1 112.1(2) . . ?
C25_1 C23_1 C26_1 108.8(2) . . ?
C24_1 C23_1 C26_1 107.1(2) . . ?
C1_1 C23_1 C26_1 109.99(19) . . ?
C23_1 C24_1 H24A_1 109.5 . . ?
C23_1 C24_1 H24B_1 109.5 . . ?
H24A_1 C24_1 H24B_1 109.5 . . ?
C23_1 C24_1 H24C_1 109.5 . . ?
H24A_1 C24_1 H24C_1 109.5 . . ?
H24B_1 C24_1 H24C_1 109.5 . . ?
C23_1 C25_1 H25A_1 109.5 . . ?
C23_1 C25_1 H25B_1 109.5 . . ?
H25A_1 C25_1 H25B_1 109.5 . . ?
C23_1 C25_1 H25C_1 109.5 . . ?
H25A_1 C25_1 H25C_1 109.5 . . ?
H25B_1 C25_1 H25C_1 109.5 . . ?
C23_1 C26_1 H26A_1 109.5 . . ?
C23_1 C26_1 H26B_1 109.5 . . ?
H26A_1 C26_1 H26B_1 109.5 . . ?
C23_1 C26_1 H26C_1 109.5 . . ?
H26A_1 C26_1 H26C_1 109.5 . . ?
H26B_1 C26_1 H26C_1 109.5 . . ?
C28_2 C27_2 C29_2 109.5 . . ?
C28_2 C27_2 C30_2 109.5 . . ?
C29_2 C27_2 C30_2 109.5 . . ?
C28_2 C27_2 C8_1 109.10(7) . . ?
C29_2 C27_2 C8_1 109.57(7) . . ?
C30_2 C27_2 C8_1 109.74(7) . . ?
C27_2 C28_2 H28A_2 109.5 . . ?
C27_2 C28_2 H28B_2 109.5 . . ?
H28A_2 C28_2 H28B_2 109.5 . . ?
C27_2 C28_2 H28C_2 109.5 . . ?
H28A_2 C28_2 H28C_2 109.5 . . ?
H28B_2 C28_2 H28C_2 109.5 . . ?
C27_2 C29_2 H29A_2 109.5 . . ?
C27_2 C29_2 H29B_2 109.5 . . ?
H29A_2 C29_2 H29B_2 109.5 . . ?
C27_2 C29_2 H29C_2 109.5 . . ?
H29A_2 C29_2 H29C_2 109.5 . . ?
H29B_2 C29_2 H29C_2 109.5 . . ?
C27_2 C30_2 H30A_2 109.5 . . ?
C27_2 C30_2 H30B_2 109.5 . . ?
H30A_2 C30_2 H30B_2 109.5 . . ?
C27_2 C30_2 H30C_2 109.5 . . ?
H30A_2 C30_2 H30C_2 109.5 . . ?
H30B_2 C30_2 H30C_2 109.5 . . ?
C28_20 C27_20 C30_20 109.5 . . ?
C28_20 C27_20 C29_20 109.5 . . ?
C30_20 C27_20 C29_20 109.5 . . ?
C28_20 C27_20 C8_1 109.84(7) . . ?
C30_20 C27_20 C8_1 109.20(7) . . ?
C29_20 C27_20 C8_1 109.37(7) . . ?
C27_20 C28_20 H28A_20 109.5 . . ?
C27_20 C28_20 H28B_20 109.5 . . ?
H28A_20 C28_20 H28B_20 109.5 . . ?
C27_20 C28_20 H28C_20 109.5 . . ?
H28A_20 C28_20 H28C_20 109.5 . . ?
H28B_20 C28_20 H28C_20 109.5 . . ?
C27_20 C29_20 H29A_20 109.5 . . ?
C27_20 C29_20 H29B_20 109.5 . . ?
H29A_20 C29_20 H29B_20 109.5 . . ?
C27_20 C29_20 H29C_20 109.5 . . ?
H29A_20 C29_20 H29C_20 109.5 . . ?
H29B_20 C29_20 H29C_20 109.5 . . ?
C27_20 C30_20 H30A_20 109.5 . . ?
C27_20 C30_20 H30B_20 109.5 . . ?
H30A_20 C30_20 H30B_20 109.5 . . ?
C27_20 C30_20 H30C_20 109.5 . . ?
H30A_20 C30_20 H30C_20 109.5 . . ?
H30B_20 C30_20 H30C_20 109.5 . . ?
C33 C31 C32 108.83(17) . . ?
C33 C31 C34 108.14(19) . . ?
C32 C31 C34 108.55(19) . . ?
C33 C31 C14_1 112.40(17) . . ?
C32 C31 C14_1 110.63(17) . . ?
C34 C31 C14_1 108.18(17) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C2_11 C1_11 C20_11 118.06(18) . . ?
C2_11 C1_11 C23_120 120.2(2) . . ?
C20_11 C1_11 C23_120 121.7(2) . . ?
C2_11 C1_11 C23_12 122.7(2) . . ?
C20_11 C1_11 C23_12 119.1(2) . . ?
C1_11 C2_11 C3_11 121.78(19) . . ?
C1_11 C2_11 H2_11 119.1 . . ?
C3_11 C2_11 H2_11 119.1 . . ?
C2_11 C3_11 C21_11 119.23(18) . . ?
C2_11 C3_11 C4_11 122.43(19) . . ?
C21_11 C3_11 C4_11 118.32(18) . . ?
C5_11 C4_11 C3_11 121.38(19) . . ?
C5_11 C4_11 H4_11 119.3 . . ?
C3_11 C4_11 H4_11 119.3 . . ?
C4_11 C5_11 C6_11 121.13(19) . . ?
C4_11 C5_11 H5_11 119.4 . . ?
C6_11 C5_11 H5_11 119.4 . . ?
C7_11 C6_11 C22_11 119.49(18) . . ?
C7_11 C6_11 C5_11 121.84(18) . . ?
C22_11 C6_11 C5_11 118.67(18) . . ?
C8_11 C7_11 C6_11 121.45(18) . . ?
C8_11 C7_11 H7_11 119.3 . . ?
C6_11 C7_11 H7_11 119.3 . . ?
C7_11 C8_11 C9_11 118.17(18) . . ?
C7_11 C8_11 C27_13 122.58(18) . . ?
C9_11 C8_11 C27_13 119.23(18) . . ?
C10_11 C9_11 C8_11 122.57(18) . . ?
C10_11 C9_11 H9_11 118.7 . . ?
C8_11 C9_11 H9_11 118.7 . . ?
C9_11 C10_11 C22_11 118.05(17) . . ?
C9_11 C10_11 C11_11 123.17(17) . . ?
C22_11 C10_11 C11_11 118.46(17) . . ?
C18_11 C11_11 C12_11 118.44(17) . . ?
C18_11 C11_11 C10_11 118.55(17) . . ?
C12_11 C11_11 C10_11 122.99(16) . . ?
C13_11 C12_11 C17_11 117.97(17) . . ?
C13_11 C12_11 C11_11 122.16(17) . . ?
C17_11 C12_11 C11_11 119.09(16) . . ?
C14_11 C13_11 C12_11 121.63(17) . . ?
C14_11 C13_11 H13_11 119.2 . . ?
C12_11 C13_11 H13_11 119.2 . . ?
C13_11 C14_11 C15_11 118.42(17) . . ?
C13_11 C14_11 C31_13 122.69(17) . . ?
C15_11 C14_11 C31_13 118.86(17) . . ?
C14_11 C15_11 C16_11 121.60(17) . . ?
C14_11 C15_11 H15_11 119.2 . . ?
C16_11 C15_11 H15_11 119.2 . . ?
C15_11 C16_11 C17_11 118.28(17) . . ?
C15_11 C16_11 C18_11 122.17(17) . 2_566 ?
C17_11 C16_11 C18_11 119.16(16) . 2_566 ?
C16_11 C17_11 C12_11 119.88(16) . . ?
C16_11 C17_11 C17_11 119.7(2) . 2_566 ?
C12_11 C17_11 C17_11 120.4(2) . 2_566 ?
C11_11 C18_11 C16_11 119.04(17) . 2_566 ?
C11_11 C18_11 C19_11 118.93(17) . . ?
C16_11 C18_11 C19_11 121.93(16) 2_566 . ?
C20_11 C19_11 C21_11 118.26(18) . . ?
C20_11 C19_11 C18_11 122.45(17) . . ?
C21_11 C19_11 C18_11 118.61(17) . . ?
C1_11 C20_11 C19_11 122.35(18) . . ?
C1_11 C20_11 H20_11 118.8 . . ?
C19_11 C20_11 H20_11 118.8 . . ?
C3_11 C21_11 C19_11 119.65(17) . . ?
C3_11 C21_11 C22_11 120.19(18) . . ?
C19_11 C21_11 C22_11 120.16(17) . . ?
C6_11 C22_11 C10_11 119.79(17) . . ?
C6_11 C22_11 C21_11 119.87(18) . . ?
C10_11 C22_11 C21_11 120.30(17) . . ?
C25_12 C23_12 C26_12 109.5 . . ?
C25_12 C23_12 C24_12 109.5 . . ?
C26_12 C23_12 C24_12 109.5 . . ?
C25_12 C23_12 C1_11 108.0(2) . . ?
C26_12 C23_12 C1_11 109.4(2) . . ?
C24_12 C23_12 C1_11 111.0(2) . . ?
C23_12 C24_12 H24A_12 109.5 . . ?
C23_12 C24_12 H24B_12 109.5 . . ?
H24A_12 C24_12 H24B_12 109.5 . . ?
C23_12 C24_12 H24C_12 109.5 . . ?
H24A_12 C24_12 H24C_12 109.5 . . ?
H24B_12 C24_12 H24C_12 109.5 . . ?
C23_12 C25_12 H25A_12 109.5 . . ?
C23_12 C25_12 H25B_12 109.5 . . ?
H25A_12 C25_12 H25B_12 109.5 . . ?
C23_12 C25_12 H25C_12 109.5 . . ?
H25A_12 C25_12 H25C_12 109.5 . . ?
H25B_12 C25_12 H25C_12 109.5 . . ?
C23_12 C26_12 H26A_12 109.5 . . ?
C23_12 C26_12 H26B_12 109.5 . . ?
H26A_12 C26_12 H26B_12 109.5 . . ?
C23_12 C26_12 H26C_12 109.5 . . ?
H26A_12 C26_12 H26C_12 109.5 . . ?
H26B_12 C26_12 H26C_12 109.5 . . ?
C26_120 C23_120 C24_120 109.5 . . ?
C26_120 C23_120 C25_120 109.5 . . ?
C24_120 C23_120 C25_120 109.5 . . ?
C26_120 C23_120 C1_11 105.9(3) . . ?
C24_120 C23_120 C1_11 111.9(3) . . ?
C25_120 C23_120 C1_11 110.5(3) . . ?
C23_120 C24_120 H24A_120 109.5 . . ?
C23_120 C24_120 H24B_120 109.5 . . ?
H24A_120 C24_120 H24B_120 109.5 . . ?
C23_120 C24_120 H24C_120 109.5 . . ?
H24A_120 C24_120 H24C_120 109.5 . . ?
H24B_120 C24_120 H24C_120 109.5 . . ?
C23_120 C25_120 H25A_120 109.5 . . ?
C23_120 C25_120 H25B_120 109.5 . . ?
H25A_120 C25_120 H25B_120 109.5 . . ?
C23_120 C25_120 H25C_120 109.5 . . ?
H25A_120 C25_120 H25C_120 109.5 . . ?
H25B_120 C25_120 H25C_120 109.5 . . ?
C23_120 C26_120 H26A_120 109.5 . . ?
C23_120 C26_120 H26B_120 109.5 . . ?
H26A_120 C26_120 H26B_120 109.5 . . ?
C23_120 C26_120 H26C_120 109.5 . . ?
H26A_120 C26_120 H26C_120 109.5 . . ?
H26B_120 C26_120 H26C_120 109.5 . . ?
C28_13 C27_13 C29_13 107.79(19) . . ?
C28_13 C27_13 C30_13 109.2(2) . . ?
C29_13 C27_13 C30_13 109.34(19) . . ?
C28_13 C27_13 C8_11 111.93(18) . . ?
C29_13 C27_13 C8_11 110.09(17) . . ?
C30_13 C27_13 C8_11 108.48(17) . . ?
C27_13 C28_13 H28A_13 109.5 . . ?
C27_13 C28_13 H28B_13 109.5 . . ?
H28A_13 C28_13 H28B_13 109.5 . . ?
C27_13 C28_13 H28C_13 109.5 . . ?
H28A_13 C28_13 H28C_13 109.5 . . ?
H28B_13 C28_13 H28C_13 109.5 . . ?
C27_13 C29_13 H29A_13 109.5 . . ?
C27_13 C29_13 H29B_13 109.5 . . ?
H29A_13 C29_13 H29B_13 109.5 . . ?
C27_13 C29_13 H29C_13 109.5 . . ?
H29A_13 C29_13 H29C_13 109.5 . . ?
H29B_13 C29_13 H29C_13 109.5 . . ?
C27_13 C30_13 H30A_13 109.5 . . ?
C27_13 C30_13 H30B_13 109.5 . . ?
H30A_13 C30_13 H30B_13 109.5 . . ?
C27_13 C30_13 H30C_13 109.5 . . ?
H30A_13 C30_13 H30C_13 109.5 . . ?
H30B_13 C30_13 H30C_13 109.5 . . ?
C32_13 C31_13 C14_11 112.03(16) . . ?
C32_13 C31_13 C34_13 109.20(17) . . ?
C14_11 C31_13 C34_13 110.17(16) . . ?
C32_13 C31_13 C33_13 108.23(17) . . ?
C14_11 C31_13 C33_13 108.16(16) . . ?
C34_13 C31_13 C33_13 108.98(17) . . ?
C31_13 C32_13 H32A_13 109.5 . . ?
C31_13 C32_13 H32B_13 109.5 . . ?
H32A_13 C32_13 H32B_13 109.5 . . ?
C31_13 C32_13 H32C_13 109.5 . . ?
H32A_13 C32_13 H32C_13 109.5 . . ?
H32B_13 C32_13 H32C_13 109.5 . . ?
C31_13 C33_13 H33A_13 109.5 . . ?
C31_13 C33_13 H33B_13 109.5 . . ?
H33A_13 C33_13 H33B_13 109.5 . . ?
C31_13 C33_13 H33C_13 109.5 . . ?
H33A_13 C33_13 H33C_13 109.5 . . ?
H33B_13 C33_13 H33C_13 109.5 . . ?
C31_13 C34_13 H34A_13 109.5 . . ?
C31_13 C34_13 H34B_13 109.5 . . ?
H34A_13 C34_13 H34B_13 109.5 . . ?
C31_13 C34_13 H34C_13 109.5 . . ?
H34A_13 C34_13 H34C_13 109.5 . . ?
H34B_13 C34_13 H34C_13 109.5 . . ?
Cl2_3 C1_3 Cl3_3 112.47(16) . . ?
Cl2_3 C1_3 H1A_3 109.1 . . ?
Cl3_3 C1_3 H1A_3 109.1 . . ?
Cl2_3 C1_3 H1B_3 109.1 . . ?
Cl3_3 C1_3 H1B_3 109.1 . . ?
H1A_3 C1_3 H1B_3 107.8 . . ?
Cl3_4 C1_4 Cl2_4 111.96(18) . . ?
Cl3_4 C1_4 H1A_4 109.2 . . ?
Cl2_4 C1_4 H1A_4 109.2 . . ?
Cl3_4 C1_4 H1B_4 109.2 . . ?
Cl2_4 C1_4 H1B_4 109.2 . . ?
H1A_4 C1_4 H1B_4 107.9 . . ?


####################################################################### 
# 
# 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_KR1104
_database_code_depnum_ccdc_archive 'CCDC 2315653'
loop_
_audit_author_name
_audit_author_address
'Krzysztof Radacki'
;Julius Maximilians University of Wuerzburg, Institute of inorganic Chemistry
Germany
;
_audit_update_record             
;
2023-12-18 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT029_KR1104              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.954 Why?  
RESPONSE: Quality of crystals was relatively low. Also due to solvents they 
 diffracted reasonably good only to resolution of 0.95 A. Twining did not help 
 either.
;
_vrf_PLAT340_KR1104              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01795 Ang.  
RESPONSE: see PLAT029 response
;

_audit_creation_method           'CIF-fill 1.2z (K.Radacki, 2005-22)'
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H54, 3(C H2 Cl2)'
_chemical_formula_sum            'C83 H60 Cl6'
_chemical_formula_weight         1270.01

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   14.6922(4)
_cell_length_b                   15.4658(4)
_cell_length_c                   16.5251(4)
_cell_angle_alpha                114.189(3)
_cell_angle_beta                 109.595(3)
_cell_angle_gamma                93.418(2)
_cell_volume                     3140.90(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10672
_cell_measurement_theta_min      3.1690
_cell_measurement_theta_max      69.1630


_exptl_special_details           
;
The crystal was immersed in a film of perfluoropolyether oil, mounted on a 
polyimide loop and transferred to stream of cold nitrogen (Oxford Cryostream 800).
;
_exptl_crystal_description       plate
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    2.862
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64500
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.57a (Rigaku Oxford Diffraction, 2022) Empirical 
absorption correction using spherical harmonics, implemented in SCALE3 
ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 -1 0.0413
1 -1 1 0.0570
-1 0 0 0.0581
1 0 0 0.0335
0 0 -1 0.0046
0 0 1 0.0196
1 2 -2 0.0835
-1 -2 2 0.0641
0 -1 1 0.0623
-2 1 1 0.0626

_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_details      
;
 List of Runs (angles in degrees, time in seconds):
 
   # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
 --------------------------------------------------------------------------
   1  ω    -81.00 -49.00   0.50    2.00    --  -65.03 -15.00-120.00   64
   2  ω     28.00  98.00   0.50    2.00    --   65.06   0.00  60.00  140
   3  ω     40.00 109.00   0.50    2.00    --   65.06  15.00 120.00  138
   4  ω     28.00  74.00   0.50    2.00    --   65.06 -95.00 120.00   92
   5  ω     36.00 109.00   0.50    2.00    --   65.06  15.00 -30.00  146
   6  ω     29.00  61.00   0.50    2.00    --   65.06 -95.00 150.00   64
   7  ω     30.00  69.00   0.50    2.00    --   65.06 -95.00   0.00   78
   8  ω     31.00  57.00   0.50    2.00    --   65.06 -95.00 -90.00   52
   9  ω     61.00  92.00   0.50    2.00    --   65.06-126.00 -90.00   62
  10  ω     28.00  61.00   0.50    2.00    --   65.06 -95.00-150.00   66
  11  ω     39.00  92.00   0.50    2.00    --   65.06-126.00  90.00  106
  12  ω     24.00  51.00   0.50    2.00    --   65.06-126.00 -90.00   54
  13  ω     59.00 108.00   0.50    2.00    --   65.06  15.00-120.00   98
  14  ω     36.00  70.00   0.50    2.00    --   71.48 -95.00  60.00   68
  15  ω   -102.00 -59.00   0.50    2.00    --  -73.64 126.00-150.00   86
  16  ω    -81.00 -48.00   0.50    2.00    --  -73.64 -15.00 -60.00   66
  17  ω   -110.00 -83.00   0.50    2.00    --  -73.64 -15.00 -60.00   54
  18  ω    -59.00 -30.00   0.50    2.00    --  -73.64 126.00  60.00   58
  19  ω   -102.00 -66.00   0.50    2.00    --  -73.64 126.00  60.00   72
  20  ω   -101.00 -35.00   0.50    2.00    --  -73.64 126.00-120.00  132
  21  ω   -101.00 -34.00   0.50    2.00    --  -75.71 126.00-180.00  134
  22  ω   -118.00 -74.00   0.50    2.00    --  -75.71-126.00 120.00   88
  23  ω    -89.00 -33.00   0.50    2.00    --  -75.71 126.00 -30.00  112
  24  ω   -117.00 -77.00   0.50    2.00    --  -75.71-126.00 -90.00   80
  25  ω   -120.00 -46.00   0.50    2.00    --  -75.71 -15.00  60.00  148
  26  ω   -115.00-112.50   0.50    2.00    --  -75.71-126.00  60.00    5

;
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 HPA
_diffrn_detector_type            'HyPix Arc150'
_diffrn_detector_area_resol_mean 10.0
_diffrn_reflns_number            31564
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.191
_diffrn_reflns_theta_max         73.493
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.636
_diffrn_reflns_point_group_measured_fraction_full 0.681
_reflns_number_total             31564
_reflns_number_gt                24246
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.414
_reflns_Friedel_fraction_max     0.372
_reflns_Friedel_fraction_full    0.408

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.57a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_twin_formation_mechanism        gt
_twin_dimensionality             triperiodic
_twin_morphology                 polysynthetic
_twin_special_details            
;
 Component 2 rotated by 179.8918° around [-0.01 0.90 -0.44] (reciprocal) or 
 [0.04 1.00 -0.04] (direct)
;
loop_

_refine_special_details
;
 Structure was refined as two component twin. Solvent molecules 
 (dichloromethane) were fitted to idealized geometry. Two of these molecules 
 showed positional disordered. Atomic displacement parameters off all 
 disordered atoms were restraint with similarity restraint SIMU, rigid-body 
 restraint RIGU and isotropic restraint ISOR.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.003(19)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         31564
_refine_ls_number_parameters     1648
_refine_ls_number_restraints     235
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0936
_refine_ls_wR_factor_ref         0.2691
_refine_ls_wR_factor_gt          0.2424
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.7322(7) 0.6666(8) 0.3185(7) 0.038(2) Uani 1 1 d . . . . .
H1_1 H 0.704586 0.610995 0.320876 0.046 Uiso 1 1 calc R U . . .
C2_1 C 0.8300(7) 0.7120(9) 0.3736(8) 0.043(3) Uani 1 1 d . . . . .
H2_1 H 0.869480 0.687583 0.414191 0.052 Uiso 1 1 calc R U . . .
C3_1 C 0.8727(8) 0.7926(10) 0.3714(9) 0.050(3) Uani 1 1 d . . . . .
H3_1 H 0.941286 0.821707 0.409127 0.061 Uiso 1 1 calc R U . . .
C4_1 C 0.8165(8) 0.8312(8) 0.3150(9) 0.044(3) Uani 1 1 d . . . . .
H4_1 H 0.845335 0.888913 0.316833 0.053 Uiso 1 1 calc R U . . .
C5_1 C 0.7154(8) 0.7840(8) 0.2543(8) 0.040(2) Uani 1 1 d . . . . .
C6_1 C 0.6587(8) 0.8141(9) 0.1833(8) 0.043(3) Uani 1 1 d . . . . .
H6_1 H 0.683771 0.874321 0.187218 0.052 Uiso 1 1 calc R U . . .
C7_1 C 0.5729(7) 0.7586(8) 0.1139(8) 0.038(2) Uani 1 1 d . . . . .
H7_1 H 0.539922 0.775583 0.064247 0.045 Uiso 1 1 calc R U . . .
C8_1 C 0.5293(7) 0.6730(8) 0.1129(8) 0.037(2) Uani 1 1 d . . . . .
C9_1 C 0.4456(7) 0.6021(9) 0.0303(9) 0.041(2) Uani 1 1 d . . . . .
H9_1 H 0.418033 0.613963 -0.023979 0.049 Uiso 1 1 calc R U . . .
C10_1 C 0.4058(7) 0.5220(8) 0.0267(8) 0.035(2) Uani 1 1 d . . . . .
H10_1 H 0.357765 0.473032 -0.033028 0.042 Uiso 1 1 calc R U . . .
C11_1 C 0.4328(7) 0.5061(8) 0.1106(7) 0.035(2) Uani 1 1 d . . . . .
C12_1 C 0.3917(7) 0.4175(8) 0.1080(8) 0.035(2) Uani 1 1 d . . . . .
C13_1 C 0.2994(7) 0.3475(8) 0.0322(7) 0.031(2) Uani 1 1 d . . . . .
C14_1 C 0.2262(7) 0.3722(8) -0.0277(8) 0.034(2) Uani 1 1 d . . . . .
H14_1 H 0.234914 0.437694 -0.017628 0.041 Uiso 1 1 calc R U . . .
C15_1 C 0.1411(7) 0.3053(8) -0.1012(8) 0.036(2) Uani 1 1 d . . . . .
C16_1 C 0.1240(7) 0.2123(8) -0.1101(8) 0.034(2) Uani 1 1 d . . . . .
H16_1 H 0.066751 0.165419 -0.161935 0.041 Uiso 1 1 calc R U . . .
C17_1 C 0.1876(7) 0.1856(8) -0.0461(8) 0.036(2) Uani 1 1 d . . . . .
C18_1 C 0.1712(7) 0.0884(8) -0.0538(8) 0.037(2) Uani 1 1 d . . . . .
C19_1 C 0.0734(8) 0.0267(8) -0.0956(8) 0.038(2) Uani 1 1 d . . . . .
C20_1 C -0.0127(7) 0.0650(8) -0.1029(9) 0.041(3) Uani 1 1 d . . . . .
H20_1 H -0.007323 0.132118 -0.086649 0.050 Uiso 1 1 calc R U . . .
C21_1 C -0.1025(8) 0.0077(9) -0.1325(9) 0.045(3) Uani 1 1 d . . . . .
H21_1 H -0.159749 0.033932 -0.142494 0.054 Uiso 1 1 calc R U . . .
C22_1 C -0.1128(8) -0.0895(8) -0.1489(8) 0.039(2) Uani 1 1 d . . . . .
C23_1 C -0.2080(8) -0.1484(8) -0.1799(8) 0.040(2) Uani 1 1 d . . . . .
H23_1 H -0.264751 -0.122338 -0.194781 0.048 Uiso 1 1 calc R U . . .
C24_1 C -0.2208(8) -0.2388(9) -0.1891(9) 0.045(3) Uani 1 1 d . . . . .
H24_1 H -0.285770 -0.278241 -0.216646 0.054 Uiso 1 1 calc R U . . .
C25_1 C -0.1336(8) -0.2768(9) -0.1562(8) 0.046(3) Uani 1 1 d . . . . .
C26_1 C -0.1453(8) -0.3645(9) -0.1508(9) 0.048(3) Uani 1 1 d . . . . .
H26_1 H -0.210103 -0.402640 -0.174188 0.058 Uiso 1 1 calc R U . . .
C27_1 C -0.0666(9) -0.3950(9) -0.1133(10) 0.053(3) Uani 1 1 d . . . . .
H27_1 H -0.075076 -0.454722 -0.109998 0.063 Uiso 1 1 calc R U . . .
C28_1 C 0.0299(9) -0.3382(9) -0.0782(9) 0.047(3) Uani 1 1 d . . . . .
H28_1 H 0.086156 -0.360237 -0.051981 0.057 Uiso 1 1 calc R U . . .
C29_1 C 0.0427(8) -0.2522(8) -0.0818(8) 0.041(2) Uani 1 1 d . . . . .
H29_1 H 0.107834 -0.212910 -0.053983 0.049 Uiso 1 1 calc R U . . .
C30_1 C -0.0390(7) -0.2203(8) -0.1261(8) 0.037(2) Uani 1 1 d . . . . .
C31_1 C -0.0297(7) -0.1279(8) -0.1320(8) 0.036(2) Uani 1 1 d . . . . .
C32_1 C 0.0630(8) -0.0741(8) -0.1182(8) 0.039(2) Uani 1 1 d . . . . .
C33_1 C 0.1489(7) -0.1139(8) -0.1267(7) 0.035(2) Uani 1 1 d . . . . .
C34_1 C 0.1406(7) -0.2122(8) -0.1945(8) 0.035(2) Uani 1 1 d . . . . .
C35_1 C 0.0522(8) -0.2738(9) -0.2814(8) 0.041(2) Uani 1 1 d . . . . .
C36_1 C -0.0267(8) -0.2331(9) -0.3218(8) 0.044(3) Uani 1 1 d . . . . .
H36_1 H -0.021306 -0.164799 -0.291102 0.052 Uiso 1 1 calc R U . . .
C37_1 C -0.1100(8) -0.2922(10) -0.4047(8) 0.049(3) Uani 1 1 d . . . . .
H37_1 H -0.161076 -0.265169 -0.431729 0.059 Uiso 1 1 calc R U . . .
C38_1 C -0.1167(9) -0.3941(11) -0.4481(10) 0.061(4) Uani 1 1 d . . . . .
H38_1 H -0.174256 -0.435896 -0.503536 0.074 Uiso 1 1 calc R U . . .
C39_1 C -0.0434(9) -0.4323(10) -0.4124(10) 0.056(3) Uani 1 1 d . . . . .
H39_1 H -0.050316 -0.500871 -0.442405 0.067 Uiso 1 1 calc R U . . .
C40_1 C 0.0446(8) -0.3723(8) -0.3305(9) 0.043(3) Uani 1 1 d . . . . .
C41_1 C 0.1260(8) -0.4142(8) -0.3021(9) 0.048(3) Uani 1 1 d . . . . .
H41_1 H 0.118627 -0.482814 -0.331979 0.058 Uiso 1 1 calc R U . . .
C42_1 C 0.2155(9) -0.3537(8) -0.2306(9) 0.047(3) Uani 1 1 d . . . . .
H42_1 H 0.271796 -0.380538 -0.216009 0.056 Uiso 1 1 calc R U . . .
C43_1 C 0.2249(8) -0.2519(8) -0.1784(8) 0.039(2) Uani 1 1 d . . . . .
C44_1 C 0.3184(8) -0.1905(8) -0.1108(8) 0.038(2) Uani 1 1 d . . . . .
H44_1 H 0.375534 -0.216795 -0.099982 0.045 Uiso 1 1 calc R U . . .
C45_1 C 0.3263(7) -0.0943(8) -0.0615(8) 0.039(2) Uani 1 1 d . . . . .
H45_1 H 0.390677 -0.052643 -0.022775 0.046 Uiso 1 1 calc R U . . .
C46_1 C 0.2433(7) -0.0527(8) -0.0649(8) 0.035(2) Uani 1 1 d . . . . .
C47_1 C 0.2543(7) 0.0526(8) -0.0158(8) 0.037(2) Uani 1 1 d . . . . .
C48_1 C 0.3422(7) 0.1238(8) 0.0634(8) 0.039(2) Uani 1 1 d . . . . .
C49_1 C 0.4136(8) 0.0989(8) 0.1269(8) 0.040(2) Uani 1 1 d . . . . .
H49_1 H 0.403959 0.033435 0.117005 0.047 Uiso 1 1 calc R U . . .
C50_1 C 0.4968(7) 0.1660(9) 0.2028(8) 0.039(2) Uani 1 1 d . . . . .
C51_1 C 0.5066(8) 0.2636(8) 0.2195(8) 0.040(2) Uani 1 1 d . . . . .
H51_1 H 0.564630 0.310075 0.270475 0.048 Uiso 1 1 calc R U . . .
C52_1 C 0.4367(7) 0.2950(8) 0.1659(7) 0.036(2) Uani 1 1 d . . . . .
C53_1 C 0.4455(7) 0.3940(7) 0.1827(8) 0.034(2) Uani 1 1 d . . . . .
C54_1 C 0.5055(7) 0.4774(8) 0.2771(7) 0.034(2) Uani 1 1 d . . . . .
C55_1 C 0.5293(8) 0.4676(8) 0.3648(8) 0.039(2) Uani 1 1 d . . . . .
H55_1 H 0.510485 0.405857 0.361127 0.047 Uiso 1 1 calc R U . . .
C56_1 C 0.5777(7) 0.5447(8) 0.4507(8) 0.037(2) Uani 1 1 d . . . . .
H56_1 H 0.601710 0.534557 0.506342 0.044 Uiso 1 1 calc R U . . .
C57_1 C 0.5946(7) 0.6408(8) 0.4625(8) 0.038(2) Uani 1 1 d . . . . .
C58_1 C 0.6424(7) 0.7223(9) 0.5549(8) 0.041(2) Uani 1 1 d . . . . .
H58_1 H 0.667720 0.711852 0.610317 0.049 Uiso 1 1 calc R U . . .
C59_1 C 0.6525(8) 0.8124(9) 0.5660(8) 0.045(3) Uani 1 1 d . . . . .
H59_1 H 0.691341 0.864606 0.628025 0.054 Uiso 1 1 calc R U . . .
C60_1 C 0.6061(8) 0.8335(8) 0.4865(8) 0.040(2) Uani 1 1 d . . . . .
C61_1 C 0.6067(9) 0.9287(9) 0.5012(10) 0.050(3) Uani 1 1 d . . . . .
H61_1 H 0.645702 0.980844 0.563209 0.059 Uiso 1 1 calc R U . . .
C62_1 C 0.5520(9) 0.9494(10) 0.4278(10) 0.050(3) Uani 1 1 d . . . . .
H62_1 H 0.553895 1.014734 0.438129 0.060 Uiso 1 1 calc R U . . .
C63_1 C 0.4950(8) 0.8727(9) 0.3397(9) 0.046(3) Uani 1 1 d . . . . .
H63_1 H 0.455182 0.885525 0.289098 0.055 Uiso 1 1 calc R U . . .
C64_1 C 0.4936(7) 0.7768(8) 0.3224(8) 0.037(2) Uani 1 1 d . . . . .
H64_1 H 0.450444 0.725915 0.261171 0.045 Uiso 1 1 calc R U . . .
C65_1 C 0.5534(7) 0.7531(8) 0.3916(8) 0.038(2) Uani 1 1 d . . . . .
C66_1 C 0.5566(7) 0.6552(8) 0.3773(8) 0.035(2) Uani 1 1 d . . . . .
C67_1 C 0.5247(7) 0.5714(8) 0.2836(7) 0.033(2) Uani 1 1 d . . . . .
C68_1 C 0.5111(7) 0.5766(7) 0.1954(8) 0.033(2) Uani 1 1 d . . . . .
C69_1 C 0.5688(7) 0.6514(7) 0.1909(8) 0.034(2) Uani 1 1 d . . . . .
C70_1 C 0.6721(7) 0.7020(8) 0.2581(7) 0.032(2) Uani 1 1 d . . . . .
C71_1 C 0.2818(7) 0.2528(8) 0.0247(7) 0.036(2) Uani 1 1 d . . . . .
C72_1 C 0.3531(7) 0.2224(8) 0.0840(8) 0.035(2) Uani 1 1 d . . . . .
C73_1 C 0.0677(7) 0.3341(8) -0.1727(9) 0.039(2) Uani 1 1 d . . . . .
C74_1 C 0.0963(9) 0.4395(9) -0.1491(10) 0.051(3) Uani 1 1 d . . . . .
H74A_1 H 0.046772 0.453050 -0.196649 0.076 Uiso 1 1 calc R U . . .
H74B_1 H 0.161471 0.452705 -0.150922 0.076 Uiso 1 1 calc R U . . .
H74C_1 H 0.099253 0.481202 -0.084455 0.076 Uiso 1 1 calc R U . . .
C75_1 C -0.0358(7) 0.3147(10) -0.1707(9) 0.046(3) Uani 1 1 d . . . . .
H75A_1 H -0.085553 0.322057 -0.222944 0.068 Uiso 1 1 calc R U . . .
H75B_1 H -0.034995 0.361395 -0.108465 0.068 Uiso 1 1 calc R U . . .
H75C_1 H -0.052517 0.248328 -0.179301 0.068 Uiso 1 1 calc R U . . .
C76_1 C 0.0644(8) 0.2714(9) -0.2718(8) 0.045(3) Uani 1 1 d . . . . .
H76A_1 H 0.011302 0.281209 -0.319862 0.068 Uiso 1 1 calc R U . . .
H76B_1 H 0.051705 0.202824 -0.285753 0.068 Uiso 1 1 calc R U . . .
H76C_1 H 0.128194 0.289418 -0.274242 0.068 Uiso 1 1 calc R U . . .
C77_1 C 0.5759(8) 0.1385(9) 0.2735(9) 0.044(3) Uani 1 1 d . . . . .
C78_1 C 0.5630(9) 0.0293(9) 0.2349(9) 0.053(3) Uani 1 1 d . . . . .
H78A_1 H 0.615990 0.015102 0.279145 0.080 Uiso 1 1 calc R U . . .
H78B_1 H 0.566181 0.001395 0.171145 0.080 Uiso 1 1 calc R U . . .
H78C_1 H 0.498444 0.000814 0.229288 0.080 Uiso 1 1 calc R U . . .
C79_1 C 0.5662(10) 0.1815(10) 0.3695(9) 0.052(3) Uani 1 1 d . . . . .
H79A_1 H 0.620800 0.172371 0.416950 0.078 Uiso 1 1 calc R U . . .
H79B_1 H 0.502741 0.148758 0.362308 0.078 Uiso 1 1 calc R U . . .
H79C_1 H 0.568835 0.251184 0.391507 0.078 Uiso 1 1 calc R U . . .
C80_1 C 0.6795(8) 0.1797(10) 0.2876(11) 0.054(3) Uani 1 1 d . . . . .
H80A_1 H 0.728635 0.166058 0.335326 0.081 Uiso 1 1 calc R U . . .
H80B_1 H 0.689574 0.250206 0.310460 0.081 Uiso 1 1 calc R U . . .
H80C_1 H 0.687162 0.149267 0.225996 0.081 Uiso 1 1 calc R U . . .
C1_2 C 0.2576(7) 0.8625(8) 0.6843(8) 0.037(2) Uani 1 1 d . . . . .
H1_2 H 0.285741 0.808279 0.682327 0.045 Uiso 1 1 calc R U . . .
C2_2 C 0.1607(8) 0.8483(9) 0.6265(8) 0.043(3) Uani 1 1 d . . . . .
H2_2 H 0.121255 0.783872 0.584964 0.051 Uiso 1 1 calc R U . . .
C3_2 C 0.1186(8) 0.9278(10) 0.6279(9) 0.046(3) Uani 1 1 d . . . . .
H3_2 H 0.051737 0.916236 0.585523 0.055 Uiso 1 1 calc R U . . .
C4_2 C 0.1712(8) 1.0203(10) 0.6882(9) 0.048(3) Uani 1 1 d . . . . .
H4_2 H 0.141123 1.073193 0.689034 0.058 Uiso 1 1 calc R U . . .
C5_2 C 0.2737(7) 1.0383(8) 0.7515(8) 0.036(2) Uani 1 1 d . . . . .
C6_2 C 0.3245(8) 1.1345(8) 0.8219(8) 0.043(3) Uani 1 1 d . . . . .
H6_2 H 0.296679 1.187370 0.818445 0.052 Uiso 1 1 calc R U . . .
C7_2 C 0.4125(8) 1.1523(8) 0.8944(8) 0.042(3) Uani 1 1 d . . . . .
H7_2 H 0.443900 1.216839 0.944062 0.050 Uiso 1 1 calc R U . . .
C8_2 C 0.4578(7) 1.0740(8) 0.8960(8) 0.038(2) Uani 1 1 d . . . . .
C9_2 C 0.5398(8) 1.0888(9) 0.9800(9) 0.046(3) Uani 1 1 d . . . . .
H9_2 H 0.565919 1.151355 1.034323 0.056 Uiso 1 1 calc R U . . .
C10_2 C 0.5814(8) 1.0113(8) 0.9822(8) 0.040(2) Uani 1 1 d . . . . .
H10_2 H 0.628495 1.019128 1.041911 0.048 Uiso 1 1 calc R U . . .
C11_2 C 0.5563(7) 0.9199(8) 0.8982(8) 0.035(2) Uani 1 1 d . . . . .
C12_2 C 0.5955(7) 0.8390(7) 0.9002(8) 0.030(2) Uani 1 1 d . . . . .
C13_2 C 0.6893(7) 0.8482(8) 0.9798(7) 0.035(2) Uani 1 1 d . . . . .
C14_2 C 0.7596(7) 0.9354(8) 1.0342(8) 0.034(2) Uani 1 1 d . . . . .
H14_2 H 0.748136 0.989176 1.021432 0.041 Uiso 1 1 calc R U . . .
C15_2 C 0.8495(8) 0.9449(8) 1.1096(8) 0.038(2) Uani 1 1 d . . . . .
C16_2 C 0.8655(7) 0.8634(8) 1.1220(8) 0.036(2) Uani 1 1 d . . . . .
H16_2 H 0.921779 0.870504 1.175851 0.043 Uiso 1 1 calc R U . . .
C17_2 C 0.8021(7) 0.7694(8) 1.0585(8) 0.035(2) Uani 1 1 d . . . . .
C18_2 C 0.8207(8) 0.6835(8) 1.0692(8) 0.037(2) Uani 1 1 d . . . . .
C19_2 C 0.9201(7) 0.6715(7) 1.1122(8) 0.036(2) Uani 1 1 d . . . . .
C20_2 C 1.0057(7) 0.7323(9) 1.1259(8) 0.040(2) Uani 1 1 d . . . . .
H20_2 H 0.999220 0.786344 1.112549 0.048 Uiso 1 1 calc R U . . .
C21_2 C 1.0968(7) 0.7142(8) 1.1579(8) 0.042(3) Uani 1 1 d . . . . .
H21_2 H 1.154307 0.760821 1.176231 0.051 Uiso 1 1 calc R U . . .
C22_2 C 1.1071(7) 0.6260(8) 1.1643(7) 0.035(2) Uani 1 1 d . . . . .
C23_2 C 1.2067(7) 0.6090(9) 1.1953(7) 0.039(2) Uani 1 1 d . . . . .
H23_2 H 1.262911 0.656220 1.211905 0.047 Uiso 1 1 calc R U . . .
C24_2 C 1.2177(8) 0.5258(9) 1.2000(8) 0.043(3) Uani 1 1 d . . . . .
H24_2 H 1.282761 0.518117 1.227612 0.051 Uiso 1 1 calc R U . . .
C25_2 C 1.1354(7) 0.4483(9) 1.1652(8) 0.039(2) Uani 1 1 d . . . . .
C26_2 C 1.1479(8) 0.3565(9) 1.1587(8) 0.041(3) Uani 1 1 d . . . . .
H26_2 H 1.213175 0.347371 1.182485 0.049 Uiso 1 1 calc R U . . .
C27_2 C 1.0691(8) 0.2802(9) 1.1191(9) 0.044(3) Uani 1 1 d . . . . .
H27_2 H 1.079022 0.220166 1.119345 0.053 Uiso 1 1 calc R U . . .
C28_2 C 0.9724(8) 0.2917(8) 1.0777(9) 0.042(3) Uani 1 1 d . . . . .
H28_2 H 0.917000 0.237955 1.045437 0.051 Uiso 1 1 calc R U . . .
C29_2 C 0.9590(7) 0.3805(8) 1.0845(8) 0.034(2) Uani 1 1 d . . . . .
H29_2 H 0.893394 0.386233 1.055358 0.041 Uiso 1 1 calc R U . . .
C30_2 C 1.0350(7) 0.4627(8) 1.1311(7) 0.034(2) Uani 1 1 d . . . . .
C31_2 C 1.0237(7) 0.5580(8) 1.1421(7) 0.033(2) Uani 1 1 d . . . . .
C32_2 C 0.9298(7) 0.5897(7) 1.1288(7) 0.032(2) Uani 1 1 d . . . . .
C33_2 C 0.8460(7) 0.5425(7) 1.1366(7) 0.031(2) Uani 1 1 d . . . . .
C34_2 C 0.8532(7) 0.4972(8) 1.1981(7) 0.033(2) Uani 1 1 d . . . . .
C35_2 C 0.9448(7) 0.5162(9) 1.2835(8) 0.039(2) Uani 1 1 d . . . . .
C36_2 C 1.0209(8) 0.6039(9) 1.3307(8) 0.043(3) Uani 1 1 d . . . . .
H36_2 H 1.013670 0.651161 1.307577 0.051 Uiso 1 1 calc R U . . .
C37_2 C 1.1037(8) 0.6191(10) 1.4089(9) 0.051(3) Uani 1 1 d . . . . .
H37_2 H 1.154577 0.676492 1.439311 0.061 Uiso 1 1 calc R U . . .
C38_2 C 1.1139(10) 0.5517(13) 1.4441(10) 0.066(4) Uani 1 1 d . . . . .
H38_2 H 1.173962 0.561161 1.495605 0.079 Uiso 1 1 calc R U . . .
C39_2 C 1.0401(9) 0.4722(12) 1.4069(10) 0.059(4) Uani 1 1 d . . . . .
H39_2 H 1.046885 0.429244 1.435185 0.071 Uiso 1 1 calc R U . . .
C40_2 C 0.9519(8) 0.4531(9) 1.3247(9) 0.045(3) Uani 1 1 d . . . . .
C41_2 C 0.8690(8) 0.3779(9) 1.2945(9) 0.046(3) Uani 1 1 d . . . . .
H41_2 H 0.875530 0.333276 1.320813 0.055 Uiso 1 1 calc R U . . .
C42_2 C 0.7794(8) 0.3708(8) 1.2267(9) 0.043(3) Uani 1 1 d . . . . .
H42_2 H 0.722604 0.324423 1.210293 0.052 Uiso 1 1 calc R U . . .
C43_2 C 0.7708(8) 0.4322(8) 1.1805(8) 0.037(2) Uani 1 1 d . . . . .
C44_2 C 0.6754(7) 0.4274(8) 1.1137(8) 0.038(2) Uani 1 1 d . . . . .
H44_2 H 0.618144 0.383878 1.100950 0.046 Uiso 1 1 calc R U . . .
C45_2 C 0.6670(7) 0.4837(8) 1.0696(8) 0.036(2) Uani 1 1 d . . . . .
H45_2 H 0.602504 0.486829 1.033813 0.044 Uiso 1 1 calc R U . . .
C46_2 C 0.7516(7) 0.5398(7) 1.0740(7) 0.031(2) Uani 1 1 d . . . . .
C47_2 C 0.7418(7) 0.6042(8) 1.0300(8) 0.035(2) Uani 1 1 d . . . . .
C48_2 C 0.6517(8) 0.5927(8) 0.9478(8) 0.037(2) Uani 1 1 d . . . . .
C49_2 C 0.5823(7) 0.5033(7) 0.8847(8) 0.034(2) Uani 1 1 d . . . . .
H49_2 H 0.593504 0.447784 0.894372 0.041 Uiso 1 1 calc R U . . .
C50_2 C 0.4972(7) 0.4939(8) 0.8081(8) 0.037(2) Uani 1 1 d . . . . .
C51_2 C 0.4858(7) 0.5734(8) 0.7909(8) 0.036(2) Uani 1 1 d . . . . .
H51_2 H 0.427130 0.567618 0.739912 0.043 Uiso 1 1 calc R U . . .
C52_2 C 0.5565(7) 0.6623(7) 0.8448(8) 0.033(2) Uani 1 1 d . . . . .
C53_2 C 0.5447(7) 0.7453(8) 0.8265(7) 0.032(2) Uani 1 1 d . . . . .
C54_2 C 0.4860(7) 0.7393(8) 0.7319(8) 0.035(2) Uani 1 1 d . . . . .
C55_2 C 0.4624(7) 0.6503(8) 0.6465(8) 0.039(2) Uani 1 1 d . . . . .
H55_2 H 0.481199 0.594058 0.650789 0.047 Uiso 1 1 calc R U . . .
C56_2 C 0.4123(7) 0.6464(8) 0.5581(7) 0.036(2) Uani 1 1 d . . . . .
H56_2 H 0.387329 0.585024 0.502133 0.043 Uiso 1 1 calc R U . . .
C57_2 C 0.3973(7) 0.7299(8) 0.5488(8) 0.038(2) Uani 1 1 d . . . . .
C58_2 C 0.3451(7) 0.7220(9) 0.4541(8) 0.042(3) Uani 1 1 d . . . . .
H58_2 H 0.319574 0.659731 0.399286 0.050 Uiso 1 1 calc R U . . .
C59_2 C 0.3322(8) 0.8039(9) 0.4428(8) 0.044(3) Uani 1 1 d . . . . .
H59_2 H 0.291501 0.797482 0.381302 0.053 Uiso 1 1 calc R U . . .
C60_2 C 0.3789(7) 0.8992(8) 0.5220(8) 0.038(2) Uani 1 1 d . . . . .
C61_2 C 0.3792(8) 0.9818(10) 0.5085(9) 0.048(3) Uani 1 1 d . . . . .
H61_2 H 0.339949 0.975752 0.446751 0.058 Uiso 1 1 calc R U . . .
C62_2 C 0.4329(8) 1.0701(9) 0.5795(9) 0.048(3) Uani 1 1 d . . . . .
H62_2 H 0.428791 1.125869 0.568885 0.057 Uiso 1 1 calc R U . . .
C63_2 C 0.4946(8) 1.0791(8) 0.6685(9) 0.043(3) Uani 1 1 d . . . . .
H63_2 H 0.536098 1.140508 0.718021 0.052 Uiso 1 1 calc R U . . .
C64_2 C 0.4950(8) 1.0001(8) 0.6840(8) 0.039(2) Uani 1 1 d . . . . .
H64_2 H 0.538594 1.007537 0.745014 0.047 Uiso 1 1 calc R U . . .
C65_2 C 0.4345(7) 0.9073(8) 0.6152(7) 0.034(2) Uani 1 1 d . . . . .
C66_2 C 0.4320(7) 0.8205(8) 0.6301(8) 0.033(2) Uani 1 1 d . . . . .
C67_2 C 0.4658(7) 0.8232(8) 0.7241(8) 0.036(2) Uani 1 1 d . . . . .
C68_2 C 0.4771(7) 0.9082(7) 0.8119(7) 0.033(2) Uani 1 1 d . . . . .
C69_2 C 0.4187(8) 0.9785(8) 0.8169(8) 0.036(2) Uani 1 1 d . . . . .
C70_2 C 0.3168(7) 0.9599(8) 0.7479(8) 0.036(2) Uani 1 1 d . . . . .
C71_2 C 0.7087(7) 0.7644(8) 0.9875(8) 0.035(2) Uani 1 1 d . . . . .
C72_2 C 0.6390(7) 0.6734(8) 0.9270(8) 0.035(2) Uani 1 1 d . . . . .
C73_2 C 0.9245(8) 1.0402(8) 1.1732(9) 0.044(3) Uani 1 1 d . . . . .
C74_2 C 0.8956(10) 1.1213(10) 1.1452(11) 0.064(4) Uani 1 1 d . . . . .
H74A_2 H 0.937127 1.184568 1.197721 0.095 Uiso 1 1 calc R U . . .
H74B_2 H 0.825637 1.121012 1.133972 0.095 Uiso 1 1 calc R U . . .
H74C_2 H 0.905473 1.109933 1.086243 0.095 Uiso 1 1 calc R U . . .
C75_2 C 1.0233(9) 1.0282(10) 1.1683(13) 0.068(4) Uani 1 1 d . . . . .
H75A_2 H 1.073012 1.089353 1.214016 0.102 Uiso 1 1 calc R U . . .
H75B_2 H 1.018467 1.011127 1.102713 0.102 Uiso 1 1 calc R U . . .
H75C_2 H 1.043078 0.976261 1.184920 0.102 Uiso 1 1 calc R U . . .
C76_2 C 0.9315(11) 1.0734(10) 1.2759(10) 0.061(3) Uani 1 1 d . . . . .
H76A_2 H 0.984549 1.132410 1.319883 0.091 Uiso 1 1 calc R U . . .
H76B_2 H 0.946264 1.021826 1.294790 0.091 Uiso 1 1 calc R U . . .
H76C_2 H 0.868234 1.087274 1.279005 0.091 Uiso 1 1 calc R U . . .
C77_2 C 0.4217(7) 0.3967(8) 0.7418(9) 0.040(3) Uani 1 1 d . . . . .
C78_2 C 0.4326(9) 0.3236(9) 0.7831(10) 0.051(3) Uani 1 1 d . . . . .
H78A_2 H 0.374527 0.268776 0.744070 0.077 Uiso 1 1 calc R U . . .
H78B_2 H 0.437721 0.355655 0.849856 0.077 Uiso 1 1 calc R U . . .
H78C_2 H 0.492664 0.299709 0.781765 0.077 Uiso 1 1 calc R U . . .
C79_2 C 0.4333(9) 0.3494(9) 0.6451(9) 0.055(3) Uani 1 1 d . . . . .
H79A_2 H 0.376339 0.294756 0.597966 0.083 Uiso 1 1 calc R U . . .
H79B_2 H 0.494497 0.325584 0.654272 0.083 Uiso 1 1 calc R U . . .
H79C_2 H 0.436526 0.397632 0.621397 0.083 Uiso 1 1 calc R U . . .
C80_2 C 0.3150(8) 0.4095(9) 0.7225(11) 0.057(3) Uani 1 1 d . . . . .
H80A_2 H 0.268983 0.345335 0.685291 0.086 Uiso 1 1 calc R U . . .
H80B_2 H 0.299566 0.446696 0.685840 0.086 Uiso 1 1 calc R U . . .
H80C_2 H 0.308349 0.444472 0.784117 0.086 Uiso 1 1 calc R U . . .
Cl1_3 Cl 1.0746(3) 1.1039(4) 1.5106(3) 0.0819(17) Uani 0.855(9) 1 d G U P A 1
Cl2_3 Cl 1.1008(7) 0.9231(3) 1.3765(6) 0.0639(18) Uani 0.855(9) 1 d G U P A 1
C1_3 C 1.1619(4) 1.0370(7) 1.4786(10) 0.075(4) Uani 0.855(9) 1 d G U P A 1
H1A_3 H 1.205872 1.074665 1.464501 0.090 Uiso 0.855(9) 1 calc R U P A 1
H1AB_3 H 1.203562 1.026833 1.533609 0.090 Uiso 0.855(9) 1 calc R U P A 1
Cl1_13 Cl 1.111(5) 0.907(2) 1.380(5) 0.082(10) Uani 0.145(9) 1 d G U P A 2
Cl2_13 Cl 1.176(2) 1.118(3) 1.469(3) 0.114(9) Uani 0.145(9) 1 d G U P A 2
C1_13 C 1.129(8) 1.019(3) 1.481(5) 0.080(8) Uani 0.145(9) 1 d G U P A 2
H1A_13 H 1.064407 1.025270 1.487629 0.096 Uiso 0.145(9) 1 calc R U P A 2
H1AB_13 H 1.175195 1.018478 1.540698 0.096 Uiso 0.145(9) 1 calc R U P A 2
Cl1_4 Cl -0.1773(4) 0.3587(5) -0.4101(6) 0.171(3) Uani 1 1 d G . . . .
Cl2_4 Cl -0.3416(4) 0.4353(5) -0.3681(5) 0.124(2) Uani 1 1 d G . . . .
C1_4 C -0.2378(11) 0.4570(9) -0.3940(18) 0.127(8) Uani 1 1 d G . . . .
H1A_4 H -0.190575 0.517893 -0.340267 0.152 Uiso 1 1 calc R U . . .
H1AB_4 H -0.259555 0.465249 -0.453387 0.152 Uiso 1 1 calc R U . . .
Cl1_5 Cl -0.1205(2) 0.0150(2) -0.3454(2) 0.0653(9) Uani 1 1 d G . . . .
Cl2_5 Cl -0.1924(3) 0.1139(3) -0.4632(4) 0.0968(15) Uani 1 1 d G . . . .
C1_5 C -0.1609(10) 0.0054(5) -0.4635(3) 0.071(4) Uani 1 1 d G . . . .
H1A_5 H -0.107366 -0.007850 -0.487550 0.086 Uiso 1 1 calc R U . . .
H1AB_5 H -0.219357 -0.049715 -0.507591 0.086 Uiso 1 1 calc R U . . .
Cl1_6 Cl 0.2957(3) -0.1749(4) 0.1081(3) 0.1149(19) Uani 1 1 d G . . . .
Cl2_6 Cl 0.2845(4) -0.0003(4) 0.2622(3) 0.1170(19) Uani 1 1 d G . . . .
C1_6 C 0.2309(7) -0.0807(7) 0.1373(4) 0.088(5) Uani 1 1 d G . . . .
H1A_6 H 0.232739 -0.044114 0.100601 0.105 Uiso 1 1 calc R U . . .
H1AB_6 H 0.160571 -0.109759 0.118425 0.105 Uiso 1 1 calc R U . . .
Cl1_7 Cl 0.1832(12) 0.2802(16) 0.4354(12) 0.212(7) Uani 0.712(15) 1 d G U P B 1
Cl2_7 Cl 0.3062(6) 0.2675(9) 0.3262(8) 0.125(3) Uani 0.712(15) 1 d G U P B 1
C1_7 C 0.240(2) 0.3408(13) 0.387(2) 0.132(6) Uani 0.712(15) 1 d G U P B 1
H1A_7 H 0.187893 0.356093 0.341954 0.158 Uiso 0.712(15) 1 calc R U P B 1
H1AB_7 H 0.285379 0.402881 0.440312 0.158 Uiso 0.712(15) 1 calc R U P B 1
Cl1_17 Cl 0.1804(10) 0.2814(14) 0.4340(13) 0.060(4) Uani 0.288(15) 1 d G U P B
2
Cl2_17 Cl 0.3351(15) 0.351(3) 0.387(2) 0.151(8) Uani 0.288(15) 1 d G U P B 2
C1_17 C 0.2059(13) 0.316(7) 0.352(4) 0.132(8) Uani 0.288(15) 1 d G U P B 2
H1A_17 H 0.176547 0.260835 0.286569 0.158 Uiso 0.288(15) 1 calc R U P B 2
H1AB_17 H 0.175140 0.370995 0.350906 0.158 Uiso 0.288(15) 1 calc R U P B 2
Cl1_8 Cl 0.7018(3) 1.1808(3) 0.9129(3) 0.0887(13) Uani 1 1 d G . . . .
Cl2_8 Cl 0.7235(3) 1.3160(4) 0.8355(4) 0.1010(15) Uani 1 1 d G . . . .
C1_8 C 0.7548(9) 1.2102(6) 0.8426(8) 0.072(4) Uani 1 1 d G . . . .
H1A_8 H 0.827850 1.220774 0.872009 0.086 Uiso 1 1 calc R U . . .
H1AB_8 H 0.730274 1.155076 0.776727 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
C1_1 C2_1 1.365(14) . ?
C1_1 C70_1 1.410(14) . ?
C2_1 C3_1 1.380(17) . ?
C3_1 C4_1 1.380(16) . ?
C4_1 C5_1 1.420(15) . ?
C5_1 C70_1 1.420(15) . ?
C5_1 C6_1 1.456(15) . ?
C6_1 C7_1 1.318(15) . ?
C7_1 C8_1 1.427(15) . ?
C8_1 C69_1 1.409(14) . ?
C8_1 C9_1 1.436(15) . ?
C9_1 C10_1 1.308(15) . ?
C10_1 C11_1 1.436(14) . ?
C11_1 C68_1 1.412(14) . ?
C11_1 C12_1 1.442(15) . ?
C12_1 C53_1 1.424(14) . ?
C12_1 C13_1 1.468(14) . ?
C13_1 C14_1 1.388(13) . ?
C13_1 C71_1 1.419(14) . ?
C14_1 C15_1 1.380(14) . ?
C15_1 C16_1 1.383(14) . ?
C15_1 C73_1 1.546(14) . ?
C16_1 C17_1 1.380(14) . ?
C17_1 C71_1 1.453(14) . ?
C17_1 C18_1 1.454(14) . ?
C18_1 C47_1 1.428(14) . ?
C18_1 C19_1 1.444(14) . ?
C19_1 C20_1 1.418(14) . ?
C19_1 C32_1 1.431(14) . ?
C20_1 C21_1 1.355(15) . ?
C21_1 C22_1 1.403(15) . ?
C22_1 C31_1 1.383(14) . ?
C22_1 C23_1 1.426(15) . ?
C23_1 C24_1 1.338(15) . ?
C24_1 C25_1 1.471(16) . ?
C25_1 C26_1 1.400(16) . ?
C25_1 C30_1 1.407(15) . ?
C26_1 C27_1 1.330(16) . ?
C27_1 C28_1 1.414(17) . ?
C28_1 C29_1 1.359(15) . ?
C29_1 C30_1 1.414(15) . ?
C30_1 C31_1 1.473(14) . ?
C31_1 C32_1 1.449(14) . ?
C32_1 C33_1 1.460(14) . ?
C33_1 C46_1 1.401(14) . ?
C33_1 C34_1 1.440(15) . ?
C34_1 C43_1 1.408(14) . ?
C34_1 C35_1 1.462(15) . ?
C35_1 C40_1 1.378(16) . ?
C35_1 C36_1 1.448(15) . ?
C36_1 C37_1 1.388(16) . ?
C37_1 C38_1 1.420(19) . ?
C38_1 C39_1 1.340(18) . ?
C39_1 C40_1 1.420(16) . ?
C40_1 C41_1 1.427(15) . ?
C41_1 C42_1 1.381(16) . ?
C42_1 C43_1 1.423(16) . ?
C43_1 C44_1 1.408(15) . ?
C44_1 C45_1 1.347(15) . ?
C45_1 C46_1 1.407(14) . ?
C46_1 C47_1 1.461(15) . ?
C47_1 C48_1 1.452(14) . ?
C48_1 C72_1 1.406(14) . ?
C48_1 C49_1 1.412(14) . ?
C49_1 C50_1 1.378(15) . ?
C50_1 C51_1 1.408(15) . ?
C50_1 C77_1 1.566(14) . ?
C51_1 C52_1 1.370(14) . ?
C52_1 C53_1 1.429(14) . ?
C52_1 C72_1 1.441(15) . ?
C53_1 C54_1 1.472(14) . ?
C54_1 C67_1 1.416(14) . ?
C54_1 C55_1 1.446(14) . ?
C55_1 C56_1 1.333(16) . ?
C56_1 C57_1 1.413(15) . ?
C57_1 C58_1 1.418(15) . ?
C57_1 C66_1 1.446(15) . ?
C58_1 C59_1 1.321(15) . ?
C59_1 C60_1 1.441(16) . ?
C60_1 C61_1 1.388(15) . ?
C60_1 C65_1 1.441(15) . ?
C61_1 C62_1 1.385(17) . ?
C62_1 C63_1 1.369(18) . ?
C63_1 C64_1 1.387(15) . ?
C64_1 C65_1 1.387(15) . ?
C65_1 C66_1 1.440(15) . ?
C66_1 C67_1 1.446(15) . ?
C67_1 C68_1 1.440(14) . ?
C68_1 C69_1 1.436(14) . ?
C69_1 C70_1 1.471(13) . ?
C71_1 C72_1 1.424(14) . ?
C73_1 C76_1 1.505(17) . ?
C73_1 C74_1 1.508(15) . ?
C73_1 C75_1 1.546(14) . ?
C77_1 C79_1 1.508(17) . ?
C77_1 C78_1 1.514(16) . ?
C77_1 C80_1 1.517(16) . ?
C1_2 C2_2 1.367(14) . ?
C1_2 C70_2 1.437(16) . ?
C2_2 C3_2 1.405(16) . ?
C3_2 C4_2 1.349(18) . ?
C4_2 C5_2 1.447(15) . ?
C5_2 C70_2 1.391(14) . ?
C5_2 C6_2 1.411(15) . ?
C6_2 C7_2 1.353(15) . ?
C7_2 C8_2 1.421(15) . ?
C8_2 C9_2 1.420(15) . ?
C8_2 C69_2 1.426(15) . ?
C9_2 C10_2 1.385(15) . ?
C10_2 C11_2 1.431(15) . ?
C11_2 C12_2 1.416(14) . ?
C11_2 C68_2 1.438(14) . ?
C12_2 C53_2 1.398(14) . ?
C12_2 C13_2 1.503(14) . ?
C13_2 C14_2 1.383(14) . ?
C13_2 C71_2 1.389(14) . ?
C14_2 C15_2 1.428(14) . ?
C15_2 C16_2 1.379(14) . ?
C15_2 C73_2 1.502(15) . ?
C16_2 C17_2 1.419(14) . ?
C17_2 C18_2 1.441(14) . ?
C17_2 C71_2 1.448(14) . ?
C18_2 C47_2 1.394(15) . ?
C18_2 C19_2 1.456(14) . ?
C19_2 C32_2 1.406(13) . ?
C19_2 C20_2 1.418(14) . ?
C20_2 C21_2 1.357(14) . ?
C21_2 C22_2 1.423(14) . ?
C22_2 C31_2 1.405(14) . ?
C22_2 C23_2 1.459(13) . ?
C23_2 C24_2 1.336(16) . ?
C24_2 C25_2 1.423(16) . ?
C25_2 C26_2 1.408(16) . ?
C25_2 C30_2 1.458(13) . ?
C26_2 C27_2 1.363(16) . ?
C27_2 C28_2 1.413(14) . ?
C28_2 C29_2 1.363(14) . ?
C29_2 C30_2 1.381(14) . ?
C30_2 C31_2 1.437(14) . ?
C31_2 C32_2 1.468(13) . ?
C32_2 C33_2 1.464(13) . ?
C33_2 C46_2 1.411(13) . ?
C33_2 C34_2 1.435(14) . ?
C34_2 C43_2 1.392(14) . ?
C34_2 C35_2 1.492(14) . ?
C35_2 C40_2 1.392(15) . ?
C35_2 C36_2 1.437(16) . ?
C36_2 C37_2 1.367(15) . ?
C37_2 C38_2 1.380(19) . ?
C38_2 C39_2 1.36(2) . ?
C39_2 C40_2 1.434(16) . ?
C40_2 C41_2 1.425(17) . ?
C41_2 C42_2 1.375(15) . ?
C42_2 C43_2 1.430(14) . ?
C43_2 C44_2 1.439(14) . ?
C44_2 C45_2 1.334(14) . ?
C45_2 C46_2 1.436(14) . ?
C46_2 C47_2 1.442(14) . ?
C47_2 C48_2 1.482(14) . ?
C48_2 C49_2 1.406(14) . ?
C48_2 C72_2 1.431(14) . ?
C49_2 C50_2 1.397(14) . ?
C50_2 C51_2 1.378(14) . ?
C50_2 C77_2 1.526(14) . ?
C51_2 C52_2 1.404(14) . ?
C52_2 C72_2 1.423(14) . ?
C52_2 C53_2 1.441(13) . ?
C53_2 C54_2 1.470(14) . ?
C54_2 C67_2 1.395(14) . ?
C54_2 C55_2 1.425(15) . ?
C55_2 C56_2 1.371(14) . ?
C56_2 C57_2 1.385(15) . ?
C57_2 C66_2 1.393(15) . ?
C57_2 C58_2 1.442(15) . ?
C58_2 C59_2 1.369(15) . ?
C59_2 C60_2 1.432(16) . ?
C60_2 C61_2 1.383(16) . ?
C60_2 C65_2 1.429(14) . ?
C61_2 C62_2 1.342(18) . ?
C62_2 C63_2 1.387(16) . ?
C63_2 C64_2 1.349(15) . ?
C64_2 C65_2 1.405(15) . ?
C65_2 C66_2 1.461(14) . ?
C66_2 C67_2 1.445(14) . ?
C67_2 C68_2 1.453(15) . ?
C68_2 C69_2 1.417(14) . ?
C69_2 C70_2 1.470(14) . ?
C71_2 C72_2 1.421(14) . ?
C73_2 C75_2 1.499(17) . ?
C73_2 C76_2 1.522(19) . ?
C73_2 C74_2 1.540(16) . ?
C77_2 C78_2 1.533(15) . ?
C77_2 C80_2 1.533(14) . ?
C77_2 C79_2 1.536(18) . ?
Cl1_3 C1_3 1.7772 . ?
Cl2_3 C1_3 1.7653 . ?
Cl1_13 C1_13 1.7772 . ?
Cl2_13 C1_13 1.7652 . ?
Cl1_4 C1_4 1.7772 . ?
Cl2_4 C1_4 1.7653 . ?
Cl1_5 C1_5 1.7772 . ?
Cl2_5 C1_5 1.7652 . ?
Cl1_6 C1_6 1.7772 . ?
Cl2_6 C1_6 1.7653 . ?
Cl1_7 C1_7 1.7772 . ?
Cl2_7 C1_7 1.7653 . ?
Cl1_17 C1_17 1.7772 . ?
Cl2_17 C1_17 1.7653 . ?
Cl1_8 C1_8 1.7772 . ?
Cl2_8 C1_8 1.7653 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2_1 C1_1 C70_1 120.2(10) . . ?
C1_1 C2_1 C3_1 121.4(10) . . ?
C4_1 C3_1 C2_1 120.6(10) . . ?
C3_1 C4_1 C5_1 119.6(11) . . ?
C70_1 C5_1 C4_1 119.1(10) . . ?
C70_1 C5_1 C6_1 120.0(9) . . ?
C4_1 C5_1 C6_1 120.8(10) . . ?
C7_1 C6_1 C5_1 120.7(10) . . ?
C6_1 C7_1 C8_1 120.3(9) . . ?
C69_1 C8_1 C7_1 121.8(9) . . ?
C69_1 C8_1 C9_1 116.5(9) . . ?
C7_1 C8_1 C9_1 121.6(9) . . ?
C10_1 C9_1 C8_1 122.8(10) . . ?
C9_1 C10_1 C11_1 121.8(11) . . ?
C68_1 C11_1 C10_1 117.1(9) . . ?
C68_1 C11_1 C12_1 119.7(9) . . ?
C10_1 C11_1 C12_1 122.8(9) . . ?
C53_1 C12_1 C11_1 118.1(9) . . ?
C53_1 C12_1 C13_1 117.0(9) . . ?
C11_1 C12_1 C13_1 124.9(9) . . ?
C14_1 C13_1 C71_1 118.9(9) . . ?
C14_1 C13_1 C12_1 122.7(9) . . ?
C71_1 C13_1 C12_1 118.3(8) . . ?
C15_1 C14_1 C13_1 122.6(10) . . ?
C14_1 C15_1 C16_1 118.7(9) . . ?
C14_1 C15_1 C73_1 120.3(9) . . ?
C16_1 C15_1 C73_1 121.1(9) . . ?
C17_1 C16_1 C15_1 122.1(9) . . ?
C16_1 C17_1 C71_1 118.8(9) . . ?
C16_1 C17_1 C18_1 123.1(9) . . ?
C71_1 C17_1 C18_1 117.5(8) . . ?
C47_1 C18_1 C19_1 117.9(9) . . ?
C47_1 C18_1 C17_1 119.4(9) . . ?
C19_1 C18_1 C17_1 122.6(8) . . ?
C20_1 C19_1 C32_1 117.9(9) . . ?
C20_1 C19_1 C18_1 121.9(10) . . ?
C32_1 C19_1 C18_1 119.6(9) . . ?
C21_1 C20_1 C19_1 121.2(10) . . ?
C20_1 C21_1 C22_1 121.5(10) . . ?
C31_1 C22_1 C21_1 119.9(10) . . ?
C31_1 C22_1 C23_1 119.5(10) . . ?
C21_1 C22_1 C23_1 120.6(9) . . ?
C24_1 C23_1 C22_1 122.8(10) . . ?
C23_1 C24_1 C25_1 119.6(10) . . ?
C26_1 C25_1 C30_1 121.4(10) . . ?
C26_1 C25_1 C24_1 120.3(10) . . ?
C30_1 C25_1 C24_1 118.2(10) . . ?
C27_1 C26_1 C25_1 120.6(11) . . ?
C26_1 C27_1 C28_1 119.7(11) . . ?
C29_1 C28_1 C27_1 120.6(11) . . ?
C28_1 C29_1 C30_1 121.2(10) . . ?
C25_1 C30_1 C29_1 116.2(10) . . ?
C25_1 C30_1 C31_1 119.8(9) . . ?
C29_1 C30_1 C31_1 123.7(9) . . ?
C22_1 C31_1 C32_1 118.6(10) . . ?
C22_1 C31_1 C30_1 118.4(9) . . ?
C32_1 C31_1 C30_1 123.0(9) . . ?
C19_1 C32_1 C31_1 118.8(9) . . ?
C19_1 C32_1 C33_1 115.4(9) . . ?
C31_1 C32_1 C33_1 125.8(10) . . ?
C46_1 C33_1 C34_1 119.3(9) . . ?
C46_1 C33_1 C32_1 117.7(10) . . ?
C34_1 C33_1 C32_1 123.0(9) . . ?
C43_1 C34_1 C33_1 118.0(9) . . ?
C43_1 C34_1 C35_1 116.8(10) . . ?
C33_1 C34_1 C35_1 125.2(9) . . ?
C40_1 C35_1 C36_1 118.0(10) . . ?
C40_1 C35_1 C34_1 120.3(10) . . ?
C36_1 C35_1 C34_1 121.6(10) . . ?
C37_1 C36_1 C35_1 121.1(11) . . ?
C36_1 C37_1 C38_1 118.2(11) . . ?
C39_1 C38_1 C37_1 121.3(12) . . ?
C38_1 C39_1 C40_1 121.2(12) . . ?
C35_1 C40_1 C39_1 120.0(10) . . ?
C35_1 C40_1 C41_1 120.5(10) . . ?
C39_1 C40_1 C41_1 119.4(11) . . ?
C42_1 C41_1 C40_1 119.1(11) . . ?
C41_1 C42_1 C43_1 121.0(10) . . ?
C44_1 C43_1 C34_1 119.9(10) . . ?
C44_1 C43_1 C42_1 120.1(10) . . ?
C34_1 C43_1 C42_1 120.0(10) . . ?
C45_1 C44_1 C43_1 119.6(9) . . ?
C44_1 C45_1 C46_1 122.8(10) . . ?
C33_1 C46_1 C45_1 118.1(10) . . ?
C33_1 C46_1 C47_1 119.9(9) . . ?
C45_1 C46_1 C47_1 121.5(9) . . ?
C18_1 C47_1 C48_1 117.5(10) . . ?
C18_1 C47_1 C46_1 115.8(9) . . ?
C48_1 C47_1 C46_1 126.6(9) . . ?
C72_1 C48_1 C49_1 118.0(10) . . ?
C72_1 C48_1 C47_1 119.8(9) . . ?
C49_1 C48_1 C47_1 121.9(10) . . ?
C50_1 C49_1 C48_1 122.4(10) . . ?
C49_1 C50_1 C51_1 117.8(9) . . ?
C49_1 C50_1 C77_1 122.4(10) . . ?
C51_1 C50_1 C77_1 119.7(9) . . ?
C52_1 C51_1 C50_1 123.4(10) . . ?
C51_1 C52_1 C53_1 123.8(10) . . ?
C51_1 C52_1 C72_1 117.5(10) . . ?
C53_1 C52_1 C72_1 118.6(9) . . ?
C12_1 C53_1 C52_1 120.8(9) . . ?
C12_1 C53_1 C54_1 115.9(9) . . ?
C52_1 C53_1 C54_1 123.3(9) . . ?
C67_1 C54_1 C55_1 119.2(10) . . ?
C67_1 C54_1 C53_1 119.5(9) . . ?
C55_1 C54_1 C53_1 120.3(9) . . ?
C56_1 C55_1 C54_1 120.4(10) . . ?
C55_1 C56_1 C57_1 122.8(9) . . ?
C56_1 C57_1 C58_1 122.0(10) . . ?
C56_1 C57_1 C66_1 117.9(10) . . ?
C58_1 C57_1 C66_1 120.0(10) . . ?
C59_1 C58_1 C57_1 121.7(11) . . ?
C58_1 C59_1 C60_1 121.7(11) . . ?
C61_1 C60_1 C65_1 120.4(10) . . ?
C61_1 C60_1 C59_1 121.1(11) . . ?
C65_1 C60_1 C59_1 118.4(10) . . ?
C62_1 C61_1 C60_1 121.6(12) . . ?
C63_1 C62_1 C61_1 117.9(12) . . ?
C62_1 C63_1 C64_1 121.9(11) . . ?
C65_1 C64_1 C63_1 122.0(11) . . ?
C64_1 C65_1 C66_1 124.5(10) . . ?
C64_1 C65_1 C60_1 115.6(10) . . ?
C66_1 C65_1 C60_1 119.5(9) . . ?
C65_1 C66_1 C57_1 117.3(10) . . ?
C65_1 C66_1 C67_1 124.2(9) . . ?
C57_1 C66_1 C67_1 118.5(9) . . ?
C54_1 C67_1 C68_1 117.1(9) . . ?
C54_1 C67_1 C66_1 118.6(9) . . ?
C68_1 C67_1 C66_1 124.4(9) . . ?
C11_1 C68_1 C69_1 119.4(9) . . ?
C11_1 C68_1 C67_1 116.8(9) . . ?
C69_1 C68_1 C67_1 123.7(9) . . ?
C8_1 C69_1 C68_1 119.2(9) . . ?
C8_1 C69_1 C70_1 116.4(9) . . ?
C68_1 C69_1 C70_1 124.1(9) . . ?
C1_1 C70_1 C5_1 119.0(9) . . ?
C1_1 C70_1 C69_1 122.7(9) . . ?
C5_1 C70_1 C69_1 118.0(9) . . ?
C13_1 C71_1 C72_1 122.1(9) . . ?
C13_1 C71_1 C17_1 118.2(9) . . ?
C72_1 C71_1 C17_1 119.7(9) . . ?
C48_1 C72_1 C71_1 120.8(9) . . ?
C48_1 C72_1 C52_1 120.7(9) . . ?
C71_1 C72_1 C52_1 118.5(9) . . ?
C76_1 C73_1 C74_1 108.6(10) . . ?
C76_1 C73_1 C15_1 107.8(9) . . ?
C74_1 C73_1 C15_1 113.5(9) . . ?
C76_1 C73_1 C75_1 110.2(10) . . ?
C74_1 C73_1 C75_1 108.5(9) . . ?
C15_1 C73_1 C75_1 108.2(9) . . ?
C79_1 C77_1 C78_1 109.8(10) . . ?
C79_1 C77_1 C80_1 109.3(11) . . ?
C78_1 C77_1 C80_1 107.3(10) . . ?
C79_1 C77_1 C50_1 108.6(9) . . ?
C78_1 C77_1 C50_1 111.9(9) . . ?
C80_1 C77_1 C50_1 110.0(9) . . ?
C2_2 C1_2 C70_2 119.6(10) . . ?
C1_2 C2_2 C3_2 120.7(11) . . ?
C4_2 C3_2 C2_2 121.4(10) . . ?
C3_2 C4_2 C5_2 119.5(11) . . ?
C70_2 C5_2 C6_2 121.3(10) . . ?
C70_2 C5_2 C4_2 119.4(11) . . ?
C6_2 C5_2 C4_2 119.1(10) . . ?
C7_2 C6_2 C5_2 120.8(10) . . ?
C6_2 C7_2 C8_2 119.7(11) . . ?
C9_2 C8_2 C7_2 119.8(11) . . ?
C9_2 C8_2 C69_2 118.7(10) . . ?
C7_2 C8_2 C69_2 121.4(10) . . ?
C10_2 C9_2 C8_2 119.5(11) . . ?
C9_2 C10_2 C11_2 122.8(10) . . ?
C12_2 C11_2 C10_2 123.3(9) . . ?
C12_2 C11_2 C68_2 119.8(10) . . ?
C10_2 C11_2 C68_2 116.4(9) . . ?
C53_2 C12_2 C11_2 119.5(9) . . ?
C53_2 C12_2 C13_2 117.4(8) . . ?
C11_2 C12_2 C13_2 123.1(9) . . ?
C14_2 C13_2 C71_2 121.5(9) . . ?
C14_2 C13_2 C12_2 119.7(9) . . ?
C71_2 C13_2 C12_2 118.2(9) . . ?
C13_2 C14_2 C15_2 120.2(9) . . ?
C16_2 C15_2 C14_2 117.9(9) . . ?
C16_2 C15_2 C73_2 120.8(9) . . ?
C14_2 C15_2 C73_2 121.3(9) . . ?
C15_2 C16_2 C17_2 123.3(9) . . ?
C16_2 C17_2 C18_2 123.4(9) . . ?
C16_2 C17_2 C71_2 116.5(9) . . ?
C18_2 C17_2 C71_2 119.6(9) . . ?
C47_2 C18_2 C17_2 119.6(9) . . ?
C47_2 C18_2 C19_2 117.3(9) . . ?
C17_2 C18_2 C19_2 122.9(9) . . ?
C32_2 C19_2 C20_2 119.4(9) . . ?
C32_2 C19_2 C18_2 118.3(9) . . ?
C20_2 C19_2 C18_2 121.8(9) . . ?
C21_2 C20_2 C19_2 120.7(10) . . ?
C20_2 C21_2 C22_2 120.7(9) . . ?
C31_2 C22_2 C21_2 120.8(9) . . ?
C31_2 C22_2 C23_2 121.1(10) . . ?
C21_2 C22_2 C23_2 118.1(9) . . ?
C24_2 C23_2 C22_2 118.9(10) . . ?
C23_2 C24_2 C25_2 122.4(10) . . ?
C26_2 C25_2 C24_2 121.9(9) . . ?
C26_2 C25_2 C30_2 118.8(10) . . ?
C24_2 C25_2 C30_2 119.3(10) . . ?
C27_2 C26_2 C25_2 121.9(10) . . ?
C26_2 C27_2 C28_2 119.1(10) . . ?
C29_2 C28_2 C27_2 119.6(10) . . ?
C28_2 C29_2 C30_2 124.0(9) . . ?
C29_2 C30_2 C31_2 125.6(9) . . ?
C29_2 C30_2 C25_2 116.2(9) . . ?
C31_2 C30_2 C25_2 118.1(9) . . ?
C22_2 C31_2 C30_2 118.5(9) . . ?
C22_2 C31_2 C32_2 116.6(9) . . ?
C30_2 C31_2 C32_2 124.9(9) . . ?
C19_2 C32_2 C33_2 117.5(8) . . ?
C19_2 C32_2 C31_2 119.5(8) . . ?
C33_2 C32_2 C31_2 122.9(8) . . ?
C46_2 C33_2 C34_2 119.5(8) . . ?
C46_2 C33_2 C32_2 114.9(8) . . ?
C34_2 C33_2 C32_2 125.5(8) . . ?
C43_2 C34_2 C33_2 119.8(9) . . ?
C43_2 C34_2 C35_2 116.1(9) . . ?
C33_2 C34_2 C35_2 124.0(9) . . ?
C40_2 C35_2 C36_2 118.9(10) . . ?
C40_2 C35_2 C34_2 119.3(10) . . ?
C36_2 C35_2 C34_2 121.4(10) . . ?
C37_2 C36_2 C35_2 119.8(11) . . ?
C36_2 C37_2 C38_2 120.5(12) . . ?
C39_2 C38_2 C37_2 121.5(12) . . ?
C38_2 C39_2 C40_2 120.0(12) . . ?
C35_2 C40_2 C41_2 121.1(10) . . ?
C35_2 C40_2 C39_2 118.8(11) . . ?
C41_2 C40_2 C39_2 119.7(11) . . ?
C42_2 C41_2 C40_2 119.3(10) . . ?
C41_2 C42_2 C43_2 120.8(10) . . ?
C34_2 C43_2 C42_2 121.5(9) . . ?
C34_2 C43_2 C44_2 118.5(9) . . ?
C42_2 C43_2 C44_2 120.0(9) . . ?
C45_2 C44_2 C43_2 120.3(9) . . ?
C44_2 C45_2 C46_2 122.6(9) . . ?
C33_2 C46_2 C45_2 117.2(9) . . ?
C33_2 C46_2 C47_2 119.9(8) . . ?
C45_2 C46_2 C47_2 122.1(8) . . ?
C18_2 C47_2 C46_2 117.8(9) . . ?
C18_2 C47_2 C48_2 118.2(9) . . ?
C46_2 C47_2 C48_2 123.9(9) . . ?
C49_2 C48_2 C72_2 118.5(9) . . ?
C49_2 C48_2 C47_2 122.5(9) . . ?
C72_2 C48_2 C47_2 118.8(9) . . ?
C50_2 C49_2 C48_2 121.8(9) . . ?
C51_2 C50_2 C49_2 118.3(9) . . ?
C51_2 C50_2 C77_2 120.7(9) . . ?
C49_2 C50_2 C77_2 120.9(9) . . ?
C50_2 C51_2 C52_2 123.3(9) . . ?
C51_2 C52_2 C72_2 117.8(9) . . ?
C51_2 C52_2 C53_2 123.2(9) . . ?
C72_2 C52_2 C53_2 118.7(9) . . ?
C12_2 C53_2 C52_2 119.9(9) . . ?
C12_2 C53_2 C54_2 115.5(9) . . ?
C52_2 C53_2 C54_2 124.5(9) . . ?
C67_2 C54_2 C55_2 119.4(9) . . ?
C67_2 C54_2 C53_2 120.3(10) . . ?
C55_2 C54_2 C53_2 119.6(9) . . ?
C56_2 C55_2 C54_2 119.4(10) . . ?
C55_2 C56_2 C57_2 121.4(10) . . ?
C56_2 C57_2 C66_2 120.3(9) . . ?
C56_2 C57_2 C58_2 119.3(10) . . ?
C66_2 C57_2 C58_2 120.5(10) . . ?
C59_2 C58_2 C57_2 120.2(11) . . ?
C58_2 C59_2 C60_2 121.3(10) . . ?
C61_2 C60_2 C65_2 119.7(10) . . ?
C61_2 C60_2 C59_2 121.6(10) . . ?
C65_2 C60_2 C59_2 118.4(10) . . ?
C62_2 C61_2 C60_2 122.3(10) . . ?
C61_2 C62_2 C63_2 119.5(11) . . ?
C64_2 C63_2 C62_2 119.4(11) . . ?
C63_2 C64_2 C65_2 123.7(10) . . ?
C64_2 C65_2 C60_2 114.9(9) . . ?
C64_2 C65_2 C66_2 125.2(9) . . ?
C60_2 C65_2 C66_2 119.7(10) . . ?
C57_2 C66_2 C67_2 118.2(9) . . ?
C57_2 C66_2 C65_2 117.9(9) . . ?
C67_2 C66_2 C65_2 123.9(10) . . ?
C54_2 C67_2 C66_2 119.1(10) . . ?
C54_2 C67_2 C68_2 117.2(9) . . ?
C66_2 C67_2 C68_2 123.7(9) . . ?
C69_2 C68_2 C11_2 119.8(10) . . ?
C69_2 C68_2 C67_2 125.1(9) . . ?
C11_2 C68_2 C67_2 115.1(9) . . ?
C68_2 C69_2 C8_2 119.3(9) . . ?
C68_2 C69_2 C70_2 124.9(10) . . ?
C8_2 C69_2 C70_2 115.8(9) . . ?
C5_2 C70_2 C1_2 119.4(9) . . ?
C5_2 C70_2 C69_2 119.0(10) . . ?
C1_2 C70_2 C69_2 121.3(9) . . ?
C13_2 C71_2 C72_2 121.5(9) . . ?
C13_2 C71_2 C17_2 119.6(9) . . ?
C72_2 C71_2 C17_2 119.0(9) . . ?
C71_2 C72_2 C52_2 119.7(9) . . ?
C71_2 C72_2 C48_2 120.4(9) . . ?
C52_2 C72_2 C48_2 119.9(9) . . ?
C75_2 C73_2 C15_2 110.1(10) . . ?
C75_2 C73_2 C76_2 110.6(11) . . ?
C15_2 C73_2 C76_2 107.8(10) . . ?
C75_2 C73_2 C74_2 107.8(11) . . ?
C15_2 C73_2 C74_2 113.2(9) . . ?
C76_2 C73_2 C74_2 107.3(11) . . ?
C50_2 C77_2 C78_2 113.7(9) . . ?
C50_2 C77_2 C80_2 111.6(9) . . ?
C78_2 C77_2 C80_2 105.5(9) . . ?
C50_2 C77_2 C79_2 109.6(9) . . ?
C78_2 C77_2 C79_2 107.4(10) . . ?
C80_2 C77_2 C79_2 108.9(10) . . ?
Cl2_3 C1_3 Cl1_3 110.8 . . ?
Cl2_13 C1_13 Cl1_13 110.8 . . ?
Cl2_4 C1_4 Cl1_4 110.8 . . ?
Cl2_5 C1_5 Cl1_5 110.8 . . ?
Cl2_6 C1_6 Cl1_6 110.8 . . ?
Cl2_7 C1_7 Cl1_7 110.8 . . ?
Cl2_17 C1_17 Cl1_17 110.8 . . ?
Cl2_8 C1_8 Cl1_8 110.8 . . ?

_refine_diff_density_max         0.831
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.104

