#------------------------------------------------------------------------------
#$Date: 2022-04-02 01:07:52 +0300 (Sat, 02 Apr 2022) $
#$Revision: 274214 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/67/1566730.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1566730
loop_
_publ_author_name
'Bergman, Harrison'
'Beattie, D. Dawson'
'Kiel, Gavin R.'
'Handford, Rex'
'Liu, Yi'
'Tilley, T. Don'
_publ_section_title
;
 A sequential cyclization/π-extension strategy for modular construction
 of nanographenes enabled by stannole cycloadditions
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00397J
_journal_year                    2022
_chemical_formula_moiety         'C H Cl3, C60 H44, 0.66[CHCl3]'
_chemical_formula_sum            'C61 H45 Cl3'
_chemical_formula_weight         884.32
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-11-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-11-11 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                94.6060(10)
_cell_angle_beta                 111.0410(10)
_cell_angle_gamma                97.9730(10)
_cell_formula_units_Z            2
_cell_length_a                   13.13230(10)
_cell_length_b                   14.2033(2)
_cell_length_c                   14.70790(10)
_cell_measurement_reflns_used    76005
_cell_measurement_temperature    100
_cell_measurement_theta_max      78.7220
_cell_measurement_theta_min      3.1830
_cell_volume                     2510.43(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     15.00  70.00   0.50    0.50    --    0.00  48.00 130.00  110
  2  ω     15.00  40.00   0.50    0.50    --   36.00  78.00 163.96   50
  3  ω     38.00  64.00   0.50    0.50    --   56.00  70.00 168.77   52
  4  ω     52.00  78.00   0.50    0.50    --   68.00  70.00 175.15   52
  5  ω     90.00 117.00   0.50    0.50    --   48.00  69.00  88.04   54
  6  ω     93.00 119.00   0.50    0.50    --   60.00  70.00  39.88   52
  7  ω    125.00 164.00   0.50    0.50    --  106.00  48.00 130.00   78
  8  ω     87.00 146.00   0.50    0.50    --  106.00  77.00  30.00  118
  9  ω     87.00 130.00   0.50    0.50    --   60.00  71.00-115.29   86
 10  ω     47.00  73.00   0.50    0.50    --   64.00  71.00 -76.43   52
 11  ω     42.00  73.00   0.50    0.50    --   60.00  71.00-115.29   62
 12  ω     36.00  62.00   0.50    0.50    --   52.00  69.00 -68.53   52
 13  ω     38.00  72.00   0.50    0.50    --   56.00  70.00 -45.01   68
 14  ω     42.00  68.00   0.50    0.50    --   60.00  71.00  -4.24   52
 15  ω     42.00  79.00   0.50    0.50    --   60.00  70.00  39.88   74
 16  ω     54.00  80.00   0.50    0.50    --   72.00  72.00  56.12   52
 17  ω     38.00  74.00   0.50    0.50    --   56.00  72.00  95.35   72
 18  ω     43.00  80.00   0.50    0.50    --   60.00  70.00 132.72   74
 19  ω     38.00  64.00   0.50    0.50    --   56.00  72.00 116.72   52
 20  ω     32.00  58.00   0.50    0.50    --   48.00  69.00  88.04   52
 21  ω     15.00  40.00   0.50    0.50    --   36.00  78.00  62.72   50
 22  ω     33.00  61.00   0.50    0.50    --   48.00  70.00   2.92   56
 23  ω      7.00  32.00   0.50    0.50    --   32.00  86.00  84.28   50
 24  ω     15.00  40.00   0.50    0.50    --   36.00  78.00 -10.48   50
 25  ω      2.00  27.00   0.50    0.50    --   28.00  89.00 -89.29   50
 26  ω     15.00  40.00   0.50    0.50    --   36.00  78.00 -80.21   50
 27  ω     26.00  54.00   0.50    0.50    --   44.00  70.00-113.57   56
 28  ω      7.00  32.00   0.50    0.50    --   32.00  86.00-100.57   50
 29  ω    -71.00   9.00   0.50    0.50    --    0.00 -48.00 -17.00  160
 30  ω    -18.00  68.00   0.50    0.50    --   52.00 -67.00 -80.91  172
 31  ω     58.00 100.00   0.50    0.50    --  106.00 -77.00 -60.00   84
 32  ω     71.00 101.00   0.50    0.50    --  106.00-111.00   0.00   60
 33  ω     51.00 101.00   0.50    0.50    --  106.00-111.00  60.00  100
 34  ω     80.00 106.00   0.50    0.50    --  106.00 -94.00 120.00   52
 35  ω     37.00 101.00   0.50    0.50    --  106.00 -77.00  90.00  128
 36  ω     39.00  67.00   0.50    0.50    --  106.00 -61.00 -30.00   56
 37  ω     37.00  64.00   0.50    0.50    --  106.00 -61.00 -90.00   54
 38  ω     46.00 101.00   0.50    0.50    --  106.00 -77.00-150.00  110
 39  ω     31.00 109.00   0.50    0.50    --  106.00-111.00 -30.00  156
 40  ω     41.00  67.00   0.50    0.50    --  106.00-111.00   0.00   52
 41  ω     36.00  79.00   0.50    0.50    --  106.00 -94.00   0.00   86
 42  ω     31.00 100.00   0.50    0.50    --  106.00 -94.00  60.00  138
 43  ω     38.00  68.00   0.50    0.50    --  106.00 -61.00 120.00   60
 44  ω     31.00  60.00   0.50    0.50    --  106.00 -94.00 120.00   58
 45  ω    -29.00  43.00   0.50    0.50    --   44.00 -48.00 131.78  144
 46  ω    -77.00 -39.00   0.50    0.50    --  -56.00 -71.00 176.21   76
 47  ω    -82.00 -56.00   0.50    0.50    --  -72.00 -66.00  94.36   52
 48  ω    -80.00 -55.00   0.50    0.50    --  -72.00 -69.00  74.17   50
 49  ω    -84.00 -58.00   0.50    0.50    --  -72.00 -67.00 113.71   52
 50  ω    -83.00 -57.00   0.50    0.50    --  -72.00 -66.00  50.36   52
 51  ω    -80.00 -54.00   0.50    0.50    --  -72.00 -70.00  32.03   52
 52  ω    -72.00 -42.00   0.50    0.50    --  -60.00 -70.00 -14.40   60
 53  ω    -82.00 -56.00   0.50    0.50    --  -72.00 -69.00 -48.27   52
 54  ω    -81.00 -55.00   0.50    0.50    --  -72.00 -72.00 -59.67   52
 55  ω    -85.00 -60.00   0.50    0.50    --  -76.00 -67.00-121.10   50
 56  ω    -89.00 -55.00   0.50    0.50    --  -72.00 -68.00-160.91   68
 57  ω    -90.00 -59.00   0.50    0.50    --  -76.00 -69.00-138.15   62
 58  ω    -95.00 -59.00   0.50    0.50    --  -76.00 -68.00 -87.60   72
 59  ω    -84.00 -59.00   0.50    0.50    --  -76.00 -69.00 -26.24   50
 60  ω    -89.00 -59.00   0.50    0.50    --  -76.00 -69.00  -7.44   60
 61  ω    -87.00 -61.00   0.50    0.50    --  -76.00 -65.00   4.12   52
 62  ω    -89.00 -64.00   0.50    0.50    --  -80.00 -66.00  49.76   50
 63  ω   -103.00 -68.00   0.50    0.50    --  -84.00 -66.00  28.56   70
 64  ω    -98.00 -72.00   0.50    0.50    --  -88.00 -66.00 -27.07   52
 65  ω    -93.00 -67.00   0.50    0.50    --  -84.00 -68.00 -53.65   52
 66  ω    -91.00 -66.00   0.50    0.50    --  -84.00 -70.00 -95.63   50
 67  ω   -103.00 -67.00   0.50    0.50    --  -84.00 -68.00-169.64   72
 68  ω    -98.00 -73.00   0.50    0.50    --  -92.00 -73.00-163.28   50
 69  ω   -112.00 -78.00   0.50    0.50    --  -96.00 -71.00-146.23   68
 70  ω   -107.00 -80.00   0.50    0.50    -- -100.00 -76.00-104.51   54
 71  ω   -105.00 -80.00   0.50    0.50    --  -96.00 -67.00 -63.17   50
 72  ω   -108.00 -78.00   0.50    0.50    --  -96.00 -71.00 -12.32   60
 73  ω   -106.00 -80.00   0.50    0.50    -- -100.00 -75.00 -74.81   52
 74  ω   -105.00 -80.00   0.50    0.50    -- -100.00 -77.00-120.00   50
 75  ω   -119.00 -82.00   0.50    0.50    -- -100.00 -72.00-116.29   74
 76  ω   -122.00 -80.00   0.50    0.50    -- -100.00 -77.00 -92.64   84
 77  ω   -128.00-103.00   0.50    0.50    --  -76.00 -67.00-121.10   50
 78  ω   -144.00-118.00   0.50    0.50    --  -76.00 -69.00-138.15   52
 79  ω   -139.00-113.00   0.50    0.50    -- -100.00 -76.00-104.51   52
 80  ω   -154.00-125.00   0.50    0.50    --  -84.00 -70.00 -95.63   58
 81  ω   -128.00 -83.00   0.50    0.50    -- -100.00 -68.00 -37.62   90
 82  ω   -110.00 -80.00   0.50    0.50    --  -96.00 -70.00  -2.64   60
 83  ω   -110.00 -73.00   0.50    0.50    --  -88.00 -64.00  52.60   74
 84  ω    -96.00 -70.00   0.50    0.50    --  -88.00 -70.00  76.31   52
 85  ω    -94.00 -68.00   0.50    0.50    --  -84.00 -68.00 139.57   52
 86  ω    -85.00 -59.00   0.50    0.50    --  -76.00 -68.00 147.24   52
 87  ω    -87.00 -61.00   0.50    0.50    --  -76.00 -63.00 166.76   52
 88  ω    -97.00 -71.00   0.50    0.50    --  -84.00 -64.00 118.98   52
 89  ω   -113.00 -79.00   0.50    0.50    --  -96.00 -69.00 169.26   68
 90  ω   -103.00 -77.00   0.50    0.50    --  -96.00 -73.00 162.79   52
 91  ω   -118.00 -80.00   0.50    0.50    -- -100.00 -75.00  90.52   76
 92  ω   -105.00 -80.00   0.50    0.50    -- -100.00 -77.00  60.00   50
 93  ω   -108.00 -83.00   0.50    0.50    -- -100.00 -69.00  30.80   50
 94  ω   -112.00 -83.00   0.50    0.50    -- -100.00 -70.00   6.49   58
 95  ω   -120.00 -81.00   0.50    0.50    -- -100.00 -74.00  68.82   78
 96  ω   -113.00 -80.00   0.50    0.50    -- -100.00 -76.00 106.78   66
 97  ω   -126.00 -82.00   0.50    0.50    -- -100.00 -79.00  54.02   88
 98  ω   -149.00 -82.00   0.50    0.50    -- -100.00 -71.00 135.77  134
 99  ω   -158.00-127.00   0.50    0.50    -- -100.00 -48.00 -17.00   62
100  ω   -141.00 -81.00   0.50    0.50    -- -100.00 -73.00 -22.07  120
101  ω   -150.00 -85.00   0.50    0.50    -- -100.00 -69.00 -61.89  130
102  ω   -153.00 -82.00   0.50    0.50    -- -100.00 -70.00  19.98  142
103  ω   -145.00-120.00   0.50    0.50    -- -100.00 -75.00 -74.81   50
104  ω   -164.00-138.00   0.50    0.50    --  -96.00 -67.00 -63.17   52
105  ω   -165.00-139.00   0.50    0.50    --  -96.00 -71.00 -12.32   52
106  ω   -168.00-116.00   0.50    0.50    -- -100.00 -69.00  30.80  104
107  ω   -171.00 -82.00   0.50    0.50    -- -100.00 -71.00 -71.47  178
108  ω   -146.00 -83.00   0.50    0.50    -- -100.00 -68.00-156.87  126
109  ω   -150.00 -81.00   0.50    0.50    -- -100.00 -73.00-163.15  138
110  ω   -162.00 -81.00   0.50    0.50    -- -100.00 -73.00 -38.37  162
111  ω   -162.00-129.00   0.50    0.50    -- -100.00 -70.00   6.49   66
112  ω   -168.00 -86.00   0.50    0.50    -- -100.00 -66.00  89.27  164
113  ω    -56.00 -30.00   0.50    0.50    -- -100.00  48.00 130.00   52
114  ω    -53.00 -25.00   0.50    0.50    -- -100.00 111.00 174.33   56
115  ω    -51.00 -25.00   0.50    0.50    -- -100.00 111.00  77.90   52
116  ω    -69.00 -43.00   0.50    0.50    -- -100.00 111.00  30.00   52
117  ω    -99.00 -51.00   0.50    0.50    -- -100.00 111.00  90.00   96
118  ω   -109.00 -63.00   0.50    0.50    -- -100.00 111.00 174.33   92
119  ω   -109.00 -60.00   0.50    0.50    -- -100.00 111.00  77.90   98
120  ω   -109.00 -84.00   0.50    0.50    -- -100.00 111.00  30.00   50
121  ω   -109.00 -52.00   0.50    0.50    -- -100.00 109.00 -25.47  114
122  ω   -107.00 -56.00   0.50    0.50    -- -100.00 111.00-120.00  102
123  ω    -65.00 -24.00   0.50    0.50    -- -100.00 111.00-150.00   82
124  ω   -102.00 -71.00   0.50    0.50    -- -100.00 111.00-150.00   62
125  ω   -163.00-137.00   0.50    0.50    -- -100.00 -74.00  68.82   52
126  ω   -168.00-120.00   0.50    0.50    -- -100.00 -77.00  60.00   96
127  ω   -163.00-137.00   0.50    0.50    --  -96.00 -69.00 169.26   52
128  ω   -170.00 -84.00   0.50    0.50    -- -100.00 -72.00 156.19  172
129  ω   -169.00 -83.00   0.50    0.50    -- -100.00 -69.00 123.06  172
130  ω   -171.00-145.00   0.50    0.50    -- -100.00 -76.00 106.78   52
131  ω   -172.00 -81.00   0.50    0.50    -- -100.00 -77.00 120.00  182
132  ω   -171.00-126.00   0.50    0.50    -- -100.00 -77.00 -92.64   90
133  ω   -166.00 -82.00   0.50    0.50    -- -100.00 -76.00-169.14  168
134  ω   -172.00-163.00   0.50    0.50    -- -100.00 -77.00-120.00   18
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            100149
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.502
_diffrn_reflns_theta_min         3.173
_exptl_absorpt_coefficient_mu    1.931
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       prism
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.048
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         10239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0846
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1595P)²+2.5006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2557
_refine_ls_wR_factor_ref         0.2578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9642
_reflns_number_total             10239
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc00397j2.cif
_cod_data_source_block           12
_cod_database_code               1566730
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C61) = Uanis(C61A)
Uanis(Cl3) = Uanis(Cl3A)
3. Others
 Sof(Cl2A)=Sof(Cl3A)=Sof(C61A)=Sof(H61A)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl2)=Sof(C61)=Sof(H61)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C61(H61), C61A(H61A)
4.b Aromatic/amide H refined with riding coordinates:
 C48(H48), C49(H49), C38(H38), C52(H52), C31(H31), C22(H22), C55(H55),
 C51(H51), C19(H19), C59(H59), C35(H35), C16(H16), C10(H10), C30(H30), C28(H28),
  C34(H34), C56(H56), C13(H13), C29(H29), C45(H45), C37(H37), C23(H23),
 C17(H17), C11(H11), C18(H18), C12(H12), C44(H44), C25(H25), C58(H58), C41(H41),
  C24(H24), C42(H42)
4.c Idealised Me refined as rotating group:
 C53(H53A,H53B,H53C), C60(H60A,H60B,H60C), C39(H39A,H39B,H39C), C46(H46A,H46B,
 H46C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 76 electrons were 
found in a volume of 192A3 in one void per unit cell. 
This is consistent with the presence of 
0.66[CHCl3] per asymmetric unit 
which account for 77 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.5
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.73682(11) 0.08835(11) 0.29620(9) 0.0908(4) Uani 1 1 d . . . . .
Cl3 Cl 0.8256(4) 0.2669(3) 0.4045(4) 0.1157(12) Uani 0.637(5) 1 d . . P A 1
Cl2 Cl 0.95108(17) 0.11130(17) 0.4390(2) 0.0926(10) Uani 0.637(5) 1 d . . P A 1
C6 C 0.54992(18) 0.27503(16) 0.77777(15) 0.0250(4) Uani 1 1 d . . . . .
C54 C 0.43305(18) 0.24201(16) 0.76709(16) 0.0267(4) Uani 1 1 d . . . . .
C48 C 0.48739(19) 0.51006(17) 0.70328(17) 0.0290(5) Uani 1 1 d . . . . .
H48 H 0.471423 0.493403 0.635107 0.035 Uiso 1 1 calc R U . . .
C2 C 0.71965(18) 0.22339(16) 0.67838(16) 0.0266(4) Uani 1 1 d . . . . .
C3 C 0.63598(18) 0.26761(16) 0.62494(16) 0.0265(4) Uani 1 1 d . . . . .
C21 C 0.62696(18) 0.14945(16) 0.88270(16) 0.0267(4) Uani 1 1 d . . . . .
C8 C 0.75401(18) 0.27332(16) 0.85062(16) 0.0266(4) Uani 1 1 d . . . . .
C49 C 0.4579(2) 0.59281(18) 0.73510(18) 0.0319(5) Uani 1 1 d . . . . .
H49 H 0.421969 0.631937 0.688543 0.038 Uiso 1 1 calc R U . . .
C5 C 0.57307(17) 0.36314(16) 0.73430(15) 0.0255(4) Uani 1 1 d . . . . .
C4 C 0.62400(17) 0.36191(16) 0.66905(16) 0.0263(4) Uani 1 1 d . . . . .
C1 C 0.79622(18) 0.26911(16) 0.77949(17) 0.0275(4) Uani 1 1 d . . . . .
C9 C 0.73218(19) 0.13074(17) 0.63952(18) 0.0299(5) Uani 1 1 d . . . . .
C7 C 0.63467(18) 0.23319(16) 0.82960(15) 0.0251(4) Uani 1 1 d . . . . .
C20 C 0.56010(19) 0.22429(17) 0.52742(16) 0.0289(5) Uani 1 1 d . . . . .
C15 C 0.5737(2) 0.13597(18) 0.48515(17) 0.0318(5) Uani 1 1 d . . . . .
C47 C 0.53999(17) 0.45073(16) 0.76934(16) 0.0265(4) Uani 1 1 d . . . . .
C38 C 0.9314(2) 0.34809(19) 0.71417(19) 0.0346(5) Uani 1 1 d . . . . .
H38 H 0.870158 0.350235 0.655662 0.041 Uiso 1 1 calc R U . . .
C33 C 0.91293(19) 0.30608(17) 0.79079(18) 0.0310(5) Uani 1 1 d . . . . .
C40 C 0.68006(18) 0.44937(17) 0.64480(17) 0.0297(5) Uani 1 1 d . . . . .
C52 C 0.5608(2) 0.47644(17) 0.86911(17) 0.0305(5) Uani 1 1 d . . . . .
H52 H 0.595140 0.436599 0.915584 0.037 Uiso 1 1 calc R U . . .
C31 C 0.8852(2) 0.39320(18) 0.99734(19) 0.0339(5) Uani 1 1 d . . . . .
H31 H 0.900154 0.435084 0.954643 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6605(2) 0.08701(18) 0.54334(18) 0.0324(5) Uani 1 1 d . . . . .
C50 C 0.4805(2) 0.61932(17) 0.83452(18) 0.0327(5) Uani 1 1 d . . . . .
C27 C 0.78847(19) 0.24508(18) 1.02178(17) 0.0304(5) Uani 1 1 d . . . . .
C26 C 0.7072(2) 0.15475(17) 0.97819(17) 0.0306(5) Uani 1 1 d . . . . .
C32 C 0.81295(18) 0.30584(17) 0.95781(17) 0.0288(5) Uani 1 1 d . . . . .
C22 C 0.5483(2) 0.06584(17) 0.83989(18) 0.0312(5) Uani 1 1 d . . . . .
H22 H 0.494194 0.062478 0.775600 0.037 Uiso 1 1 calc R U . . .
C55 C 0.4047(2) 0.22527(18) 0.84773(18) 0.0327(5) Uani 1 1 d . . . . .
H55 H 0.460467 0.238043 0.912054 0.039 Uiso 1 1 calc R U . . .
C51 C 0.5314(2) 0.56015(18) 0.90083(18) 0.0339(5) Uani 1 1 d . . . . .
H51 H 0.546418 0.576846 0.968826 0.041 Uiso 1 1 calc R U . . .
C19 C 0.47302(19) 0.26957(18) 0.47152(17) 0.0315(5) Uani 1 1 d . . . . .
H19 H 0.460533 0.326938 0.500380 0.038 Uiso 1 1 calc R U . . .
C59 C 0.3485(2) 0.2260(2) 0.67444(18) 0.0363(5) Uani 1 1 d . . . . .
H59 H 0.365374 0.239702 0.618699 0.044 Uiso 1 1 calc R U . . .
C35 C 1.1120(2) 0.3411(2) 0.8814(2) 0.0413(6) Uani 1 1 d . . . . .
H35 H 1.173686 0.337833 0.939083 0.050 Uiso 1 1 calc R U . . .
C16 C 0.5030(2) 0.0990(2) 0.38732(19) 0.0405(6) Uani 1 1 d . . . . .
H16 H 0.511552 0.040174 0.357875 0.049 Uiso 1 1 calc R U . . .
C10 C 0.8136(2) 0.08140(18) 0.6963(2) 0.0344(5) Uani 1 1 d . . . . .
H10 H 0.860343 0.109032 0.761559 0.041 Uiso 1 1 calc R U . . .
C30 C 0.9357(2) 0.4197(2) 1.0984(2) 0.0388(6) Uani 1 1 d . . . . .
H30 H 0.986018 0.478839 1.124698 0.047 Uiso 1 1 calc R U . . .
C28 C 0.8396(2) 0.2732(2) 1.12346(18) 0.0377(5) Uani 1 1 d . . . . .
H28 H 0.824057 0.232590 1.166934 0.045 Uiso 1 1 calc R U . . .
C34 C 1.0059(2) 0.3012(2) 0.87416(19) 0.0358(5) Uani 1 1 d . . . . .
H34 H 0.996458 0.270385 0.926318 0.043 Uiso 1 1 calc R U . . .
C56 C 0.2953(2) 0.1900(2) 0.8350(2) 0.0379(6) Uani 1 1 d . . . . .
H56 H 0.277492 0.179333 0.890933 0.045 Uiso 1 1 calc R U . . .
C13 C 0.6758(2) -0.00313(19) 0.5072(2) 0.0397(6) Uani 1 1 d . . . . .
H13 H 0.628534 -0.033104 0.442852 0.048 Uiso 1 1 calc R U . . .
C29 C 0.9125(2) 0.3595(2) 1.16126(19) 0.0408(6) Uani 1 1 d . . . . .
H29 H 0.947002 0.377765 1.230467 0.049 Uiso 1 1 calc R U . . .
C45 C 0.7418(2) 0.52543(18) 0.7194(2) 0.0345(5) Uani 1 1 d . . . . .
H45 H 0.742781 0.522748 0.783982 0.041 Uiso 1 1 calc R U . . .
C37 C 1.0382(2) 0.3870(2) 0.7220(2) 0.0400(6) Uani 1 1 d . . . . .
H37 H 1.048454 0.414918 0.668666 0.048 Uiso 1 1 calc R U . . .
C23 C 0.5487(2) -0.01228(19) 0.8905(2) 0.0403(6) Uani 1 1 d . . . . .
H23 H 0.495375 -0.069235 0.860698 0.048 Uiso 1 1 calc R U . . .
C57 C 0.2120(2) 0.1701(2) 0.7421(2) 0.0397(6) Uani 1 1 d . . . . .
C17 C 0.4222(2) 0.1464(2) 0.33392(19) 0.0441(6) Uani 1 1 d . . . . .
H17 H 0.376708 0.120887 0.267687 0.053 Uiso 1 1 calc R U . . .
C36 C 1.1299(2) 0.3856(2) 0.8064(2) 0.0417(6) Uani 1 1 d . . . . .
C11 C 0.8264(2) -0.00617(19) 0.6585(2) 0.0411(6) Uani 1 1 d . . . . .
H11 H 0.882354 -0.038025 0.697353 0.049 Uiso 1 1 calc R U . . .
C18 C 0.4065(2) 0.2317(2) 0.37627(18) 0.0379(6) Uani 1 1 d . . . . .
H18 H 0.349667 0.263665 0.339219 0.045 Uiso 1 1 calc R U . . .
C12 C 0.7573(2) -0.04792(19) 0.5633(2) 0.0426(6) Uani 1 1 d . . . . .
H12 H 0.766845 -0.107963 0.537190 0.051 Uiso 1 1 calc R U . . .
C44 C 0.8012(2) 0.6041(2) 0.7007(2) 0.0444(6) Uani 1 1 d . . . . .
H44 H 0.842751 0.654616 0.752828 0.053 Uiso 1 1 calc R U . . .
C25 C 0.7053(2) 0.0752(2) 1.0283(2) 0.0399(6) Uani 1 1 d . . . . .
H25 H 0.758370 0.077731 1.092897 0.048 Uiso 1 1 calc R U . . .
C58 C 0.2396(2) 0.1902(2) 0.6624(2) 0.0427(6) Uani 1 1 d . . . . .
H58 H 0.183262 0.179432 0.598355 0.051 Uiso 1 1 calc R U . . .
C53 C 0.4472(3) 0.7098(2) 0.8683(2) 0.0446(6) Uani 1 1 d . . . . .
H53A H 0.397421 0.693325 0.903105 0.067 Uiso 1 1 calc R U . . .
H53B H 0.408926 0.740009 0.810999 0.067 Uiso 1 1 calc R U . . .
H53C H 0.513571 0.754496 0.912586 0.067 Uiso 1 1 calc R U . . .
C41 C 0.6838(2) 0.4550(2) 0.5517(2) 0.0408(6) Uani 1 1 d . . . . .
H41 H 0.645105 0.403298 0.500156 0.049 Uiso 1 1 calc R U . . .
C43 C 0.8018(2) 0.6114(2) 0.6066(3) 0.0509(8) Uani 1 1 d . . . . .
C24 C 0.6267(3) -0.0073(2) 0.9843(2) 0.0456(6) Uani 1 1 d . . . . .
H24 H 0.626440 -0.060911 1.019031 0.055 Uiso 1 1 calc R U . . .
C60 C 0.0946(2) 0.1281(3) 0.7281(3) 0.0539(8) Uani 1 1 d . . . . .
H60A H 0.092295 0.111614 0.790828 0.081 Uiso 1 1 calc R U . . .
H60B H 0.068443 0.070156 0.679283 0.081 Uiso 1 1 calc R U . . .
H60C H 0.046661 0.175307 0.705016 0.081 Uiso 1 1 calc R U . . .
C42 C 0.7434(2) 0.5355(3) 0.5330(2) 0.0516(8) Uani 1 1 d . . . . .
H42 H 0.743870 0.538031 0.468754 0.062 Uiso 1 1 calc R U . . .
C39 C 1.2446(2) 0.4330(3) 0.8165(3) 0.0538(8) Uani 1 1 d . . . . .
H39A H 1.264940 0.495541 0.857769 0.081 Uiso 1 1 calc R U . . .
H39B H 1.245061 0.441952 0.751263 0.081 Uiso 1 1 calc R U . . .
H39C H 1.298196 0.392182 0.847016 0.081 Uiso 1 1 calc R U . . .
C46 C 0.8659(3) 0.6995(3) 0.5873(4) 0.0762(13) Uani 1 1 d . . . . .
H46A H 0.854859 0.757185 0.621117 0.114 Uiso 1 1 calc R U . . .
H46B H 0.839412 0.702270 0.516385 0.114 Uiso 1 1 calc R U . . .
H46C H 0.945062 0.695936 0.611869 0.114 Uiso 1 1 calc R U . . .
C61 C 0.8212(10) 0.1399(6) 0.4070(8) 0.078(3) Uani 0.637(5) 1 d . . P A 1
H61 H 0.788908 0.119654 0.455936 0.094 Uiso 0.637(5) 1 calc R U P A 1
Cl2A Cl 0.9222(3) 0.1668(5) 0.4923(4) 0.109(2) Uani 0.363(5) 1 d . . P A 2
Cl3A Cl 0.8238(8) 0.3071(5) 0.3901(8) 0.1157(12) Uani 0.363(5) 1 d . . P A 2
C61A C 0.810(2) 0.1824(11) 0.4096(15) 0.078(3) Uani 0.363(5) 1 d . . P A 2
H61A H 0.757002 0.177534 0.444147 0.094 Uiso 0.363(5) 1 calc R U P A 2
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'
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
C54 C6 C5 117.03(18) . . ?
C7 C6 C54 123.2(2) . . ?
C7 C6 C5 119.62(19) . . ?
C55 C54 C6 121.9(2) . . ?
C59 C54 C6 120.0(2) . . ?
C59 C54 C55 118.1(2) . . ?
C49 C48 H48 119.4 . . ?
C49 C48 C47 121.3(2) . . ?
C47 C48 H48 119.4 . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 C9 120.6(2) . . ?
C9 C2 C1 119.5(2) . . ?
C2 C3 C4 118.8(2) . . ?
C2 C3 C20 120.9(2) . . ?
C20 C3 C4 120.3(2) . . ?
C26 C21 C7 117.3(2) . . ?
C22 C21 C7 122.7(2) . . ?
C22 C21 C26 119.9(2) . . ?
C1 C8 C7 121.5(2) . . ?
C1 C8 C32 128.7(2) . . ?
C32 C8 C7 109.54(18) . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.7(2) . . ?
C50 C49 H49 119.6 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 C47 123.2(2) . . ?
C47 C5 C6 116.03(18) . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 C40 124.3(2) . . ?
C40 C4 C3 116.39(19) . . ?
C8 C1 C2 117.63(19) . . ?
C8 C1 C33 126.7(2) . . ?
C33 C1 C2 115.70(19) . . ?
C14 C9 C2 120.0(2) . . ?
C10 C9 C2 121.2(2) . . ?
C10 C9 C14 118.8(2) . . ?
C6 C7 C21 126.4(2) . . ?
C6 C7 C8 123.2(2) . . ?
C21 C7 C8 110.01(18) . . ?
C15 C20 C3 119.9(2) . . ?
C15 C20 C19 118.8(2) . . ?
C19 C20 C3 121.3(2) . . ?
C20 C15 C14 119.2(2) . . ?
C16 C15 C20 118.4(2) . . ?
C16 C15 C14 122.3(2) . . ?
C48 C47 C5 120.6(2) . . ?
C48 C47 C52 118.0(2) . . ?
C52 C47 C5 121.4(2) . . ?
C33 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C33 121.2(2) . . ?
C38 C33 C1 118.6(2) . . ?
C38 C33 C34 117.5(2) . . ?
C34 C33 C1 123.9(2) . . ?
C45 C40 C4 119.8(2) . . ?
C41 C40 C4 122.4(2) . . ?
C41 C40 C45 117.5(2) . . ?
C47 C52 H52 119.8 . . ?
C51 C52 C47 120.5(2) . . ?
C51 C52 H52 119.8 . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.7(2) . . ?
C9 C14 C15 119.3(2) . . ?
C13 C14 C9 118.6(2) . . ?
C13 C14 C15 122.2(2) . . ?
C49 C50 C53 120.2(2) . . ?
C51 C50 C49 118.5(2) . . ?
C51 C50 C53 121.3(2) . . ?
C32 C27 C26 118.5(2) . . ?
C28 C27 C26 122.3(2) . . ?
C28 C27 C32 119.2(2) . . ?
C21 C26 C27 118.4(2) . . ?
C25 C26 C21 118.6(2) . . ?
C25 C26 C27 122.9(2) . . ?
C31 C32 C8 123.9(2) . . ?
C31 C32 C27 119.4(2) . . ?
C27 C32 C8 116.7(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.7(2) . . ?
C56 C55 H55 119.7 . . ?
C52 C51 H51 119.5 . . ?
C50 C51 C52 121.0(2) . . ?
C50 C51 H51 119.5 . . ?
C20 C19 H19 119.5 . . ?
C18 C19 C20 120.9(2) . . ?
C18 C19 H19 119.5 . . ?
C54 C59 H59 119.6 . . ?
C54 C59 C58 120.8(2) . . ?
C58 C59 H59 119.6 . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C36 C35 C34 121.7(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 119.3 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.5 . . ?
C31 C30 H30 120.0 . . ?
C31 C30 C29 119.9(2) . . ?
C29 C30 H30 120.0 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.7 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(2) . . ?
C35 C34 H34 119.7 . . ?
C55 C56 H56 119.4 . . ?
C57 C56 C55 121.1(2) . . ?
C57 C56 H56 119.4 . . ?
C14 C13 H13 119.4 . . ?
C12 C13 C14 121.2(3) . . ?
C12 C13 H13 119.4 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.3(2) . . ?
C28 C29 H29 119.8 . . ?
C40 C45 H45 119.4 . . ?
C44 C45 C40 121.1(3) . . ?
C44 C45 H45 119.4 . . ?
C38 C37 H37 119.4 . . ?
C36 C37 C38 121.2(3) . . ?
C36 C37 H37 119.4 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 119.9(3) . . ?
C24 C23 H23 120.0 . . ?
C56 C57 C60 121.0(3) . . ?
C58 C57 C56 118.1(2) . . ?
C58 C57 C60 120.9(3) . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C35 C36 C37 117.7(2) . . ?
C35 C36 C39 121.6(3) . . ?
C37 C36 C39 120.8(3) . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(3) . . ?
C12 C11 H11 120.1 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C45 C44 H44 119.3 . . ?
C45 C44 C43 121.4(3) . . ?
C43 C44 H44 119.3 . . ?
C26 C25 H25 119.7 . . ?
C24 C25 C26 120.6(2) . . ?
C24 C25 H25 119.7 . . ?
C59 C58 H58 119.4 . . ?
C57 C58 C59 121.1(2) . . ?
C57 C58 H58 119.4 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.1(3) . . ?
C42 C41 H41 119.4 . . ?
C44 C43 C46 120.6(3) . . ?
C42 C43 C44 117.9(3) . . ?
C42 C43 C46 121.5(3) . . ?
C23 C24 C25 120.5(2) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 120.9(3) . . ?
C43 C42 H42 119.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cl1 C61 Cl3 105.4(6) . . ?
Cl1 C61 Cl2 112.7(6) . . ?
Cl1 C61 H61 109.0 . . ?
Cl3 C61 H61 109.0 . . ?
Cl2 C61 Cl3 111.5(5) . . ?
Cl2 C61 H61 109.0 . . ?
Cl1 C61A H61A 102.7 . . ?
Cl2A C61A Cl1 119.8(12) . . ?
Cl2A C61A Cl3A 109.0(10) . . ?
Cl2A C61A H61A 102.7 . . ?
Cl3A C61A Cl1 117.2(11) . . ?
Cl3A C61A H61A 102.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C61 1.645(10) . ?
Cl1 C61A 1.904(18) . ?
Cl3 C61 1.801(9) . ?
Cl2 C61 1.715(13) . ?
C6 C54 1.488(3) . ?
C6 C5 1.493(3) . ?
C6 C7 1.349(3) . ?
C54 C55 1.393(3) . ?
C54 C59 1.391(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.385(3) . ?
C48 C47 1.394(3) . ?
C2 C3 1.367(3) . ?
C2 C1 1.495(3) . ?
C2 C9 1.447(3) . ?
C3 C4 1.494(3) . ?
C3 C20 1.446(3) . ?
C21 C7 1.486(3) . ?
C21 C26 1.410(3) . ?
C21 C22 1.395(3) . ?
C8 C1 1.349(3) . ?
C8 C7 1.501(3) . ?
C8 C32 1.485(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.392(3) . ?
C5 C4 1.353(3) . ?
C5 C47 1.487(3) . ?
C4 C40 1.489(3) . ?
C1 C33 1.494(3) . ?
C9 C14 1.419(3) . ?
C9 C10 1.411(3) . ?
C20 C15 1.417(3) . ?
C20 C19 1.418(3) . ?
C15 C14 1.460(4) . ?
C15 C16 1.411(3) . ?
C47 C52 1.400(3) . ?
C38 H38 0.9500 . ?
C38 C33 1.396(3) . ?
C38 C37 1.394(3) . ?
C33 C34 1.400(3) . ?
C40 C45 1.398(4) . ?
C40 C41 1.396(3) . ?
C52 H52 0.9500 . ?
C52 C51 1.396(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(3) . ?
C31 C30 1.387(4) . ?
C14 C13 1.414(3) . ?
C50 C51 1.387(4) . ?
C50 C53 1.516(3) . ?
C27 C26 1.481(3) . ?
C27 C32 1.416(3) . ?
C27 C28 1.398(3) . ?
C26 C25 1.400(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.393(3) . ?
C51 H51 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.373(3) . ?
C59 H59 0.9500 . ?
C59 C58 1.392(3) . ?
C35 H35 0.9500 . ?
C35 C34 1.393(4) . ?
C35 C36 1.388(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.371(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(4) . ?
C30 H30 0.9500 . ?
C30 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(4) . ?
C34 H34 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.387(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.368(4) . ?
C29 H29 0.9500 . ?
C45 H45 0.9500 . ?
C45 C44 1.377(4) . ?
C37 H37 0.9500 . ?
C37 C36 1.389(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(4) . ?
C57 C58 1.385(4) . ?
C57 C60 1.508(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(4) . ?
C36 C39 1.512(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(4) . ?
C18 H18 0.9500 . ?
C12 H12 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.398(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.386(4) . ?
C58 H58 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.397(4) . ?
C43 C42 1.383(5) . ?
C43 C46 1.513(4) . ?
C24 H24 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C42 H42 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C61 H61 1.0000 . ?
Cl2A C61A 1.59(2) . ?
Cl3A C61A 1.812(16) . ?
C61A H61A 1.0000 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C54 C55 C56 -176.9(2) . . . . ?
C6 C54 C59 C58 176.5(2) . . . . ?
C6 C5 C4 C3 12.5(3) . . . . ?
C6 C5 C4 C40 -161.0(2) . . . . ?
C6 C5 C47 C48 -136.8(2) . . . . ?
C6 C5 C47 C52 43.4(3) . . . . ?
C54 C6 C5 C4 -125.1(2) . . . . ?
C54 C6 C5 C47 56.6(3) . . . . ?
C54 C6 C7 C21 0.5(3) . . . . ?
C54 C6 C7 C8 -172.4(2) . . . . ?
C54 C55 C56 C57 0.3(4) . . . . ?
C54 C59 C58 C57 0.4(5) . . . . ?
C48 C49 C50 C51 -1.1(4) . . . . ?
C48 C49 C50 C53 -179.6(2) . . . . ?
C48 C47 C52 C51 -1.3(3) . . . . ?
C2 C3 C4 C5 -80.3(3) . . . . ?
C2 C3 C4 C40 93.7(2) . . . . ?
C2 C3 C20 C15 -1.6(3) . . . . ?
C2 C3 C20 C19 179.9(2) . . . . ?
C2 C1 C33 C38 37.0(3) . . . . ?
C2 C1 C33 C34 -143.0(2) . . . . ?
C2 C9 C14 C15 -0.8(3) . . . . ?
C2 C9 C14 C13 179.4(2) . . . . ?
C2 C9 C10 C11 -179.0(2) . . . . ?
C3 C2 C1 C8 68.7(3) . . . . ?
C3 C2 C1 C33 -111.1(2) . . . . ?
C3 C2 C9 C14 2.9(3) . . . . ?
C3 C2 C9 C10 -175.9(2) . . . . ?
C3 C4 C40 C45 -134.6(2) . . . . ?
C3 C4 C40 C41 38.2(3) . . . . ?
C3 C20 C15 C14 3.6(3) . . . . ?
C3 C20 C15 C16 -175.7(2) . . . . ?
C3 C20 C19 C18 175.1(2) . . . . ?
C21 C26 C25 C24 0.6(4) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C8 C1 C33 C38 -142.7(3) . . . . ?
C8 C1 C33 C34 37.3(4) . . . . ?
C49 C48 C47 C5 -178.8(2) . . . . ?
C49 C48 C47 C52 1.0(3) . . . . ?
C49 C50 C51 C52 0.8(4) . . . . ?
C5 C6 C54 C55 -126.8(2) . . . . ?
C5 C6 C54 C59 53.9(3) . . . . ?
C5 C6 C7 C21 175.9(2) . . . . ?
C5 C6 C7 C8 3.0(3) . . . . ?
C5 C4 C40 C45 39.0(3) . . . . ?
C5 C4 C40 C41 -148.1(2) . . . . ?
C5 C47 C52 C51 178.5(2) . . . . ?
C4 C3 C20 C15 178.5(2) . . . . ?
C4 C3 C20 C19 -0.1(3) . . . . ?
C4 C5 C47 C48 45.0(3) . . . . ?
C4 C5 C47 C52 -134.8(2) . . . . ?
C4 C40 C45 C44 175.2(2) . . . . ?
C4 C40 C41 C42 -175.6(3) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C1 C2 C3 C20 -179.30(19) . . . . ?
C1 C2 C9 C14 -179.5(2) . . . . ?
C1 C2 C9 C10 1.7(3) . . . . ?
C1 C8 C7 C6 -72.5(3) . . . . ?
C1 C8 C7 C21 113.6(2) . . . . ?
C1 C8 C32 C31 51.4(4) . . . . ?
C1 C8 C32 C27 -131.8(3) . . . . ?
C1 C33 C34 C35 -177.1(2) . . . . ?
C9 C2 C3 C4 178.22(18) . . . . ?
C9 C2 C3 C20 -1.8(3) . . . . ?
C9 C2 C1 C8 -108.9(2) . . . . ?
C9 C2 C1 C33 71.3(3) . . . . ?
C9 C14 C13 C12 0.2(4) . . . . ?
C9 C10 C11 C12 -0.9(4) . . . . ?
C7 C6 C54 C55 48.7(3) . . . . ?
C7 C6 C54 C59 -130.6(3) . . . . ?
C7 C6 C5 C4 59.2(3) . . . . ?
C7 C6 C5 C47 -119.1(2) . . . . ?
C7 C21 C26 C27 4.2(3) . . . . ?
C7 C21 C26 C25 -177.0(2) . . . . ?
C7 C21 C22 C23 176.2(2) . . . . ?
C7 C8 C1 C2 0.3(3) . . . . ?
C7 C8 C1 C33 -179.9(2) . . . . ?
C7 C8 C32 C31 -134.7(2) . . . . ?
C7 C8 C32 C27 42.2(3) . . . . ?
C20 C3 C4 C5 99.7(2) . . . . ?
C20 C3 C4 C40 -86.3(2) . . . . ?
C20 C15 C14 C9 -2.4(3) . . . . ?
C20 C15 C14 C13 177.4(2) . . . . ?
C20 C15 C16 C17 -0.5(4) . . . . ?
C20 C19 C18 C17 1.6(4) . . . . ?
C15 C20 C19 C18 -3.5(3) . . . . ?
C15 C14 C13 C12 -179.6(2) . . . . ?
C15 C16 C17 C18 -1.4(4) . . . . ?
C47 C48 C49 C50 0.2(4) . . . . ?
C47 C5 C4 C3 -169.32(19) . . . . ?
C47 C5 C4 C40 17.1(3) . . . . ?
C47 C52 C51 C50 0.4(4) . . . . ?
C38 C33 C34 C35 2.9(4) . . . . ?
C38 C37 C36 C35 2.2(4) . . . . ?
C38 C37 C36 C39 -176.4(3) . . . . ?
C33 C38 C37 C36 -0.2(4) . . . . ?
C40 C45 C44 C43 0.3(4) . . . . ?
C40 C41 C42 C43 0.9(5) . . . . ?
C31 C30 C29 C28 0.2(4) . . . . ?
C14 C9 C10 C11 2.1(3) . . . . ?
C14 C15 C16 C17 -179.8(2) . . . . ?
C14 C13 C12 C11 1.0(4) . . . . ?
C27 C26 C25 C24 179.3(2) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C26 C21 C7 C6 -135.5(2) . . . . ?
C26 C21 C7 C8 38.2(3) . . . . ?
C26 C21 C22 C23 -0.2(3) . . . . ?
C26 C27 C32 C8 0.1(3) . . . . ?
C26 C27 C32 C31 177.1(2) . . . . ?
C26 C27 C28 C29 -178.1(2) . . . . ?
C26 C25 C24 C23 -0.2(4) . . . . ?
C32 C8 C1 C2 173.6(2) . . . . ?
C32 C8 C1 C33 -6.6(4) . . . . ?
C32 C8 C7 C6 113.1(2) . . . . ?
C32 C8 C7 C21 -60.8(2) . . . . ?
C32 C31 C30 C29 -1.2(4) . . . . ?
C32 C27 C26 C21 -24.9(3) . . . . ?
C32 C27 C26 C25 156.3(2) . . . . ?
C32 C27 C28 C29 0.5(4) . . . . ?
C22 C21 C7 C6 48.0(3) . . . . ?
C22 C21 C7 C8 -138.3(2) . . . . ?
C22 C21 C26 C27 -179.2(2) . . . . ?
C22 C21 C26 C25 -0.4(3) . . . . ?
C22 C23 C24 C25 -0.4(4) . . . . ?
C55 C54 C59 C58 -2.8(4) . . . . ?
C55 C56 C57 C58 -2.8(4) . . . . ?
C55 C56 C57 C60 177.5(3) . . . . ?
C19 C20 C15 C14 -177.8(2) . . . . ?
C19 C20 C15 C16 2.9(3) . . . . ?
C59 C54 C55 C56 2.4(4) . . . . ?
C16 C15 C14 C9 176.8(2) . . . . ?
C16 C15 C14 C13 -3.4(4) . . . . ?
C16 C17 C18 C19 0.9(4) . . . . ?
C10 C9 C14 C15 178.0(2) . . . . ?
C10 C9 C14 C13 -1.8(3) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C30 C31 C32 C8 178.7(2) . . . . ?
C30 C31 C32 C27 1.9(3) . . . . ?
C28 C27 C26 C21 153.6(2) . . . . ?
C28 C27 C26 C25 -25.1(4) . . . . ?
C28 C27 C32 C8 -178.5(2) . . . . ?
C28 C27 C32 C31 -1.5(3) . . . . ?
C34 C35 C36 C37 -1.6(4) . . . . ?
C34 C35 C36 C39 177.0(3) . . . . ?
C56 C57 C58 C59 2.4(4) . . . . ?
C45 C40 C41 C42 -2.5(4) . . . . ?
C45 C44 C43 C42 -2.0(4) . . . . ?
C45 C44 C43 C46 178.8(3) . . . . ?
C37 C38 C33 C1 177.7(2) . . . . ?
C37 C38 C33 C34 -2.4(4) . . . . ?
C36 C35 C34 C33 -1.0(4) . . . . ?
C44 C43 C42 C41 1.4(5) . . . . ?
C53 C50 C51 C52 179.3(2) . . . . ?
C41 C40 C45 C44 1.9(4) . . . . ?
C60 C57 C58 C59 -177.9(3) . . . . ?
C46 C43 C42 C41 -179.4(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 191.8 76.0 '1.32 CHCl3'
