#------------------------------------------------------------------------------
#$Date: 2018-01-06 04:19:02 +0200 (Sat, 06 Jan 2018) $
#$Revision: 204855 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/31/4033167.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_4033167
loop_
_publ_author_name
'Hahn, Lena'
'Hermannsdorfer, André'
'Günther, Benjamin'
'Wesp, Tobias'
'Bühler, Bastian'
'Zschieschang, Ute'
'Wadepohl, Hubert'
'Klauk, Hagen'
'Gade, Lutz H.'
_publ_section_title
;
 (Oligo-)Thiophene Functionalized Tetraazaperopyrenes: Donor-Acceptor Dyes
 and Ambipolar Organic Semiconductors.
;
_journal_issue                   23
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              12492
_journal_page_last               12502
_journal_paper_doi               10.1021/acs.joc.7b02286
_journal_volume                  82
_journal_year                    2017
_chemical_formula_sum            'C44.5 H8.75 Br8 Cl2.25 F14 N4 S4'
_chemical_formula_weight         1712.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_ah2
_audit_creation_date             2015-10-19
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
'19.10.2015 16:03:15 CEST UTC+02:00  encif 1.36'
_cell_angle_alpha                101.545(2)
_cell_angle_beta                 102.351(3)
_cell_angle_gamma                105.027(3)
_cell_formula_units_Z            4
_cell_length_a                   15.2196(7)
_cell_length_b                   15.3694(5)
_cell_length_c                   24.0731(6)
_cell_measurement_reflns_used    7487
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      64.1450
_cell_measurement_theta_min      3.9100
_cell_volume                     5114.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material
'encif (Wadepohl, 2009-15); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_environment      perfluoro
_diffrn_ambient_temperature      120(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -30.00  63.00   1.00    6.00    --    0.00  77.00 150.00   93
  2  ω    -11.00  24.00   1.00    6.00    --    0.00 -38.00-180.00   35
  3  ω    -72.00 -15.00   1.00    6.00    --    0.00 -38.00-180.00   57
  4  ω    -34.00  21.00   1.00    6.00    --    0.00 -57.00  60.00   55
  5  ω    -22.00  70.00   1.00    6.00    --    0.00  38.00 -60.00   92
  6  ω    -32.00   6.00   1.00    6.00    --   10.00 109.00  14.83   38
  7  ω    -37.00 -12.00   1.00    6.00    --   18.00 122.00  -7.20   25
  8  ω     -9.00  16.00   1.00   15.00    --   34.00 102.00-168.20   25
  9  ω      0.00  25.00   1.00   15.00    --   38.00  92.00 -21.37   25
 10  ω      6.00  31.00   1.00   15.00    --   42.00  88.00  87.28   25
 11  ω      5.00  30.00   1.00   15.00    --   42.00  90.00 169.92   25
 12  ω     13.00  38.00   1.00   15.00    --   46.00  83.00 -73.64   25
 13  ω     12.00  37.00   1.00   15.00    --   46.00  84.00-124.41   25
 14  ω     16.00  43.00   1.00   15.00    --   46.00  81.00-165.25   27
 15  ω     12.00  37.00   1.00   15.00    --   46.00  84.00  37.15   25
 16  ω     14.00  39.00   1.00   15.00    --   46.00  81.00 -44.82   25
 17  ω     95.00 120.00   1.00   15.00    --   50.00  75.00  28.00   25
 18  ω     18.00  43.00   1.00   15.00    --   50.00  81.00 148.38   25
 19  ω     20.00  47.00   1.00   15.00    --   50.00  77.00  93.66   27
 20  ω     22.00  49.00   1.00   15.00    --   50.00  75.00  28.00   27
 21  ω     18.00  43.00   1.00   15.00    --   50.00  81.00 -62.29   25
 22  ω     18.00  43.00   1.00   15.00    --   50.00  81.00  98.74   25
 23  ω    -14.00  13.00   1.00   15.00    --   54.00 -57.00  90.00   27
 24  ω     25.00  52.00   1.00   15.00    --   54.00  77.00-180.00   27
 25  ω     24.00  51.00   1.00   15.00    --   54.00  77.00 -60.00   27
 26  ω     25.00  52.00   1.00   15.00    --   54.00  77.00  60.00   27
 27  ω    -15.00  74.00   1.00   15.00    --   54.00 -57.00 -90.00   89
 28  ω    -13.00  75.00   1.00   15.00    --   54.00 -57.00-180.00   88
 29  ω     28.00  55.00   1.00   15.00    --   54.00  77.00-120.00   27
 30  ω     27.00  54.00   1.00   15.00    --   54.00  77.00 -30.00   27
 31  ω     17.00  59.00   1.00   15.00    --   54.00 -57.00  90.00   42
 32  ω     25.00  52.00   1.00   15.00    --   54.00  77.00 -90.00   27
 33  ω     32.00  59.00   1.00   15.00    --   54.00  77.00  30.00   27
 34  ω     25.00  52.00   1.00   15.00    --   54.00  77.00-150.00   27
 35  ω     24.00 106.00   1.00   15.00    --   54.00-125.00 120.00   82
 36  ω     27.00  54.00   1.00   15.00    --   54.00  77.00   0.00   27
 37  ω     30.00  57.00   1.00   15.00    --   58.00  74.00 120.77   27
 38  ω     29.00  56.00   1.00   15.00    --   58.00  75.00 -83.01   27
 39  ω     28.00  55.00   1.00   15.00    --   58.00  77.00  89.89   27
 40  ω    103.00 128.00   1.00   15.00    --   58.00  76.00-135.28   25
 41  ω     29.00  55.00   1.00   15.00    --   58.00  76.00-135.28   26
 42  ω     32.00  59.00   1.00   15.00    --   58.00  74.00 -47.08   27
 43  ω     28.00  55.00   1.00   15.00    --   58.00  77.00 134.82   27
 44  ω     35.00  62.00   1.00   15.00    --   62.00  72.00  66.39   27
 45  ω     38.00  65.00   1.00   15.00    --   62.00  70.00-126.39   27
 46  ω     35.00  62.00   1.00   15.00    --   62.00  74.00   0.86   27
 47  ω     45.00  71.00   1.00   15.00    --   66.00  62.00 128.95   26
 48  ω     36.00  63.00   1.00   15.00    --   66.00  77.00 134.63   27
 49  ω     39.00  70.00   1.00   15.00    --   66.00  73.00 -61.98   31
 50  ω     47.00 125.00   1.00   15.00    --   66.00  58.00 -25.85   78
 51  ω     44.00 101.00   1.00   15.00    --   66.00  51.00  73.72   57
 52  ω     84.00 114.00   1.00   15.00    --   66.00  66.00-171.25   30
 53  ω     43.00  78.00   1.00   15.00    --   66.00  66.00-171.25   35
 54  ω     43.00  76.00   1.00   15.00    --   70.00  73.00 144.32   33
 55  ω     40.00  67.00   1.00   15.00    --   70.00  77.00  -4.72   27
 56  ω     44.00  71.00   1.00   15.00    --   70.00  72.00 -32.10   27
 57  ω     42.00  69.00   1.00   15.00    --   70.00  74.00-118.04   27
 58  ω     42.00  75.00   1.00   15.00    --   70.00  76.00 -98.53   33
 59  ω     47.00 141.00   1.00   15.00    --   74.00  74.00-150.85   94
 60  ω     51.00  78.00   1.00   15.00    --   74.00  67.00  93.36   27
 61  ω     50.00  76.00   1.00   15.00    --   74.00  69.00  13.33   26
 62  ω     55.00  82.00   1.00   15.00    --   78.00  65.00  19.70   27
 63  ω     48.00  76.00   1.00   15.00    --   78.00  77.00 125.62   28
 64  ω     49.00  75.00   1.00   15.00    --   78.00  75.00 -82.54   26
 65  ω     57.00 101.00   1.00   15.00    --   78.00  52.00  96.08   44
 66  ω    100.00 127.00   1.00   15.00    --   78.00  56.00-174.39   27
 67  ω     58.00  96.00   1.00   15.00    --   78.00  56.00-174.39   38
 68  ω     59.00 113.00   1.00   22.00    --   82.00  64.00 -80.74   54
 69  ω     64.00 100.00   1.00   22.00    --   86.00  61.00 -60.89   36
 70  ω     65.00 102.00   1.00   22.00    --   86.00  62.00  86.19   37
 71  ω     56.00  83.00   1.00   22.00    --   86.00  77.00 -68.99   27
 72  ω     69.00  99.00   1.00   22.00    --   90.00  66.00 -82.57   30
 73  ω     68.00  95.00   1.00   22.00    --   90.00  63.00  11.78   27
 74  ω    109.00 155.00   1.00   22.00    --   90.00  63.00 142.33   46
 75  ω     68.00 105.00   1.00   22.00    --   90.00  63.00 142.33   37
 76  ω    132.00 157.00   1.00   22.00    --   90.00  71.00  15.71   25
 77  ω     63.00  92.00   1.00   22.00    --   90.00  71.00  15.71   29
 78  ω     66.00  95.00   1.00   22.00    --   90.00  67.00 -37.85   29
 79  ω     68.00 158.00   1.00   22.00    --   90.00  62.00-126.25   90
 80  ω     67.00 110.00   1.00   22.00    --   94.00  74.00  96.39   43
 81  ω     74.00 106.00   1.00   22.00    --   94.00  53.00 -56.48   32
 82  ω    133.00 163.00   1.00   22.00    --   98.00  71.00 157.34   30
 83  ω     72.00 102.00   1.00   22.00    --   98.00  71.00 157.34   30
 84  ω     41.00  87.00   1.00   22.00    --  108.00 -64.00 -60.00   46
 85  ω     37.00  77.00   1.00   22.00    --  108.00 -92.00  60.00   40
 86  ω     37.00 116.00   1.00   22.00    --  108.00-111.00 -60.00   79
 87  ω     85.00 112.00   1.00   22.00    --  108.00  38.00-150.00   27
 88  ω     87.00 171.00   1.00   22.00    --  108.00  64.00  90.00   84
 89  ω    142.00 177.00   1.00   22.00    --  108.00  51.00 -17.18   35
 90  ω     86.00 114.00   1.00   22.00    --  108.00  64.00-120.00   28
 91  ω     86.00 141.00   1.00   22.00    --  108.00  51.00 -17.18   55
 92  ω    120.00 177.00   1.00   22.00    --  108.00  76.00-123.31   57
 93  ω    127.00 174.00   1.00   22.00    --  108.00 111.00  60.00   47
 94  ω     81.00 106.00   1.00   22.00    --  108.00  76.00-123.31   25
 95  ω     86.00 125.00   1.00   22.00    --  108.00  50.00-106.50   39
 96  ω     86.00 175.00   1.00   22.00    --  108.00  64.00 120.00   89
 97  ω     86.00 175.00   1.00   22.00    --  108.00  64.00   0.00   89
 98  ω     88.00 115.00   1.00   22.00    --  108.00  64.00 -30.00   27
 99  ω     85.00 155.00   1.00   22.00    --  108.00  64.00-150.00   70
100  ω     78.00 105.00   1.00   22.00    --  108.00  77.00-120.00   27
101  ω     86.00 152.00   1.00   22.00    --  108.00  64.00  60.00   66
102  ω     81.00 106.00   1.00   22.00    --  108.00-111.00-120.00   25
103  ω     81.00 109.00   1.00   22.00    --  108.00  77.00  90.00   28
104  ω     78.00 105.00   1.00   22.00    --  108.00  77.00-180.00   27
105  ω     78.00 176.00   1.00   22.00    --  108.00  77.00 -60.00   98
106  ω     79.00 106.00   1.00   22.00    --  108.00  77.00 120.00   27
107  ω     78.00 105.00   1.00   22.00    --  108.00  77.00  30.00   27
108  ω     79.00 106.00   1.00   22.00    --  108.00  77.00 -30.00   27
109  ω     49.00 144.00   1.00   22.00    --  108.00 -92.00   0.00   95
110  ω    112.00 178.00   1.00   22.00    --  108.00  77.00-150.00   66
111  ω     80.00 107.00   1.00   22.00    --  108.00  77.00-150.00   27
112  ω     79.00 107.00   1.00   22.00    --  108.00  77.00 -90.00   28
113  ω    124.00 167.00   1.00   22.00    --  108.00  64.00-180.00   43
114  ω     85.00 112.00   1.00   22.00    --  108.00  64.00-180.00   27
115  ω     78.00 105.00   1.00   22.00    --  108.00  77.00  60.00   27
116  ω     86.00 173.00   1.00   22.00    --  108.00  64.00 -90.00   87
117  ω     89.00  92.00   1.00   22.00    --  108.00  64.00  30.00    3
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0827313000
_diffrn_orient_matrix_UB_12      -0.0210515000
_diffrn_orient_matrix_UB_13      0.0277887000
_diffrn_orient_matrix_UB_21      -0.0602893000
_diffrn_orient_matrix_UB_22      -0.0778721000
_diffrn_orient_matrix_UB_23      -0.0565894000
_diffrn_orient_matrix_UB_31      0.0380264000
_diffrn_orient_matrix_UB_32      -0.0715358000
_diffrn_orient_matrix_UB_33      0.0256345000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1438
_diffrn_reflns_av_unetI/netI     0.1211
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            101070
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.224
_diffrn_reflns_theta_min         3.642
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.950
_exptl_absorpt_correction_T_max  0.75005
_exptl_absorpt_correction_T_min  0.73592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.224
_exptl_crystal_description       plate
_exptl_crystal_F_000             3248
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.041
_exptl_crystal_size_min          0.007
_refine_diff_density_max         1.403
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1396
_refine_ls_number_reflns         18912
_refine_ls_number_restraints     476
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0934P)²+15.1697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.2191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10069
_reflns_number_total             18912
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo7b02286_si_002.cif
_cod_data_source_block           ga_ah2
_cod_depositor_comments
'Adding full bibliography for 4033164--4033168.cif.'
_cod_original_cell_volume        5113.9(3)
_cod_original_formula_sum        'C44.50 H8.75 Br8 Cl2.25 F14 N4 S4'
_cod_database_code               4033167
_audit_block_refno               2556
_audit_block_usercomment         'AH-029 orange plate'
_chemical_oxdiff_formula         'C44.5 H8.8 Br8 Cl2.2 F14 N4 S4'
_chemical_oxdiff_usercomment     'AH-029 orange plate'
_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.
;
_shelx_estimated_absorpt_t_max   0.407
_shelx_estimated_absorpt_t_min   0.407
_reflns_odcompleteness_completeness 97.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_shelxl_version_number           2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C102-Cl21 \\sim C102-Cl22
 with sigma of 0.001
 C101-Cl11 \\sim C101-Cl12 \\sim C101-Cl13 \\sim C102-Cl21 \\sim C102-Cl22
 with sigma of 0.02
 Cl11-Cl12 \\sim Cl11-Cl13 \\sim Cl12-Cl13 \\sim Cl21-Cl22
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C23, C24, C25, F1, F2, F3, F4, F5, F6, F7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C26, C27, C28, F8, F9, F10, F11, F12, F13, F14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C73, C74, C75, F51, F52, F53, F54, F55, F56, F57
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C76, C77, C78, F58, F59, F60, F61, F62, F63, F64
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C101, C102, Cl11, Cl12, Cl13, Cl21, Cl22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C23, C24, C25, F1, F2, F3, F4, F5, F6, F7} sigma for 1-2: 0.02, 1-3: 0.04
as
{C26, C27, C28, F8, F9, F10, F11, F12, F13, F14}
{C23, C24, C25, F1, F2, F3, F4, F5, F6, F7} sigma for 1-2: 0.02, 1-3: 0.04
as
{C73, C74, C75, F51, F52, F53, F54, F55, F56, F57}
{C23, C24, C25, F1, F2, F3, F4, F5, F6, F7} sigma for 1-2: 0.02, 1-3: 0.04
as
{C76, C77, C78, F58, F59, F60, F61, F62, F63, F64}
5. Others
 Fixed Sof: C78(0.5) Cl21(0.5) C102(0.5) H102(0.5)
6.a Ternary CH refined with riding coordinates:
 C101(H101), C102(H102)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C12(H12), C18(H18), C32(H32), C36(H36), C40(H40), C44(H44),
 C53(H53), C59(H59), C62(H62), C68(H68), C82(H82), C86(H86), C90(H90), C94(H94)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.288
_oxdiff_exptl_absorpt_empirical_full_min 0.673
_cell_oxdiff_length_a            15.2196(7)
_cell_oxdiff_length_b            15.3694(5)
_cell_oxdiff_length_c            24.0731(6)
_cell_oxdiff_angle_alpha         101.545(2)
_cell_oxdiff_angle_beta          102.351(3)
_cell_oxdiff_angle_gamma         105.027(3)
_cell_oxdiff_volume              5113.9(3)
_cell_oxdiff_measurement_reflns_used 7487
loop_
_symmetry_equiv_pos_as_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
Br1 Br 0.22346(11) 0.72760(10) 1.02686(6) 0.0539(4) Uani 1 1 d . . .
Br2 Br 0.40672(10) 0.82023(10) 1.28734(6) 0.0508(4) Uani 1 1 d . . .
Br3 Br 0.48869(12) 0.13688(10) 0.92547(7) 0.0570(4) Uani 1 1 d . . .
Br4 Br 0.2812(2) -0.00467(13) 1.09203(10) 0.1090(9) Uani 1 1 d . . .
Br5 Br 0.19127(10) 0.75471(10) 0.87291(6) 0.0489(4) Uani 1 1 d . . .
Br6 Br 0.47584(11) 0.98007(10) 0.77358(7) 0.0548(4) Uani 1 1 d . . .
Br7 Br 0.28162(11) 0.10529(9) 0.76723(6) 0.0516(4) Uani 1 1 d . . .
Br8 Br 0.40231(13) 0.18520(15) 0.55509(7) 0.0808(6) Uani 1 1 d . . .
S1 S 0.2960(2) 0.8079(2) 1.16087(13) 0.0415(8) Uani 1 1 d . . .
S2 S 0.3939(3) 0.0259(3) 0.99997(18) 0.0641(11) Uani 1 1 d . . .
S3 S 0.3131(2) 0.9036(2) 0.82752(14) 0.0428(8) Uani 1 1 d . . .
S4 S 0.3327(3) 0.0988(2) 0.65073(15) 0.0559(10) Uani 1 1 d . . .
C23 C 0.3952(7) 0.4088(7) 1.2003(4) 0.038(2) Uani 1 1 d D U .
C24 C 0.2980(7) 0.3708(7) 1.2115(4) 0.040(2) Uani 1 1 d D U .
C25 C 0.2337(8) 0.2788(8) 1.1739(5) 0.043(2) Uani 1 1 d D U .
F1 F 0.4432(5) 0.4926(5) 1.2412(3) 0.0439(17) Uani 1 1 d D U .
F2 F 0.4457(5) 0.3506(5) 1.2114(3) 0.0455(17) Uani 1 1 d D U .
F3 F 0.2546(5) 0.4372(5) 1.2090(3) 0.0466(17) Uani 1 1 d D U .
F4 F 0.3170(5) 0.3656(5) 1.2690(3) 0.0483(18) Uani 1 1 d D U .
F5 F 0.1563(5) 0.2534(5) 1.1910(3) 0.0558(19) Uani 1 1 d D U .
F6 F 0.2738(6) 0.2125(5) 1.1732(3) 0.0557(19) Uani 1 1 d D U .
F7 F 0.2068(5) 0.2827(5) 1.1175(3) 0.0514(18) Uani 1 1 d D U .
C26 C 0.2921(9) 0.5284(7) 0.6338(5) 0.052(3) Uani 1 1 d D U .
C27 C 0.3719(9) 0.5820(8) 0.6115(5) 0.072(3) Uani 1 1 d D U .
C28 C 0.4389(11) 0.5346(10) 0.5984(6) 0.088(4) Uani 1 1 d D U .
F8 F 0.2319(6) 0.5787(5) 0.6279(3) 0.063(2) Uani 1 1 d D U .
F9 F 0.2494(6) 0.4433(4) 0.5939(3) 0.059(2) Uani 1 1 d D U .
F10 F 0.4238(7) 0.6621(5) 0.6543(3) 0.077(3) Uani 1 1 d D U .
F11 F 0.3344(7) 0.5995(6) 0.5561(4) 0.083(3) Uani 1 1 d D U .
F12 F 0.4785(5) 0.5205(6) 0.6480(3) 0.066(2) Uani 1 1 d D U .
F13 F 0.3973(7) 0.4568(8) 0.5545(5) 0.134(4) Uani 1 1 d D U .
F14 F 0.4981(7) 0.5925(8) 0.5745(4) 0.111(3) Uani 1 1 d D U .
N1 N 0.3823(6) 0.5038(6) 1.1336(4) 0.030(2) Uani 1 1 d . . .
N2 N 0.3940(7) 0.3498(6) 1.0995(4) 0.035(2) Uani 1 1 d . . .
N3 N 0.3268(7) 0.5927(6) 0.7378(4) 0.030(2) Uani 1 1 d . . .
N4 N 0.3217(7) 0.4345(7) 0.7013(4) 0.035(2) Uani 1 1 d . . .
C1 C 0.3797(8) 0.5181(7) 1.0790(4) 0.028(2) Uani 1 1 d . . .
C2 C 0.3717(8) 0.6045(8) 1.0682(5) 0.033(3) Uani 1 1 d . . .
C3 C 0.3770(8) 0.6189(8) 1.0155(4) 0.031(3) Uani 1 1 d . . .
H3 H 0.3785 0.6787 1.0099 0.037 Uiso 1 1 calc R . .
C4 C 0.3804(7) 0.5494(7) 0.9676(4) 0.029(3) Uani 1 1 d . . .
C5 C 0.3821(8) 0.4631(7) 0.9764(4) 0.029(3) Uani 1 1 d . . .
C6 C 0.3837(8) 0.4473(7) 1.0329(5) 0.029(2) Uani 1 1 d . . .
C7 C 0.3886(8) 0.3623(8) 1.0441(5) 0.032(3) Uani 1 1 d . . .
C8 C 0.3817(8) 0.2843(8) 0.9962(5) 0.036(3) Uani 1 1 d . . .
C9 C 0.3796(9) 0.3012(8) 0.9429(5) 0.035(3) Uani 1 1 d . . .
H9 H 0.3771 0.2510 0.9117 0.042 Uiso 1 1 calc R . .
C10 C 0.3808(8) 0.3877(7) 0.9296(4) 0.030(3) Uani 1 1 d . . .
C11 C 0.3749(8) 0.5640(8) 0.9100(4) 0.029(3) Uani 1 1 d . . .
C12 C 0.3708(8) 0.6494(8) 0.8973(4) 0.030(3) Uani 1 1 d . . .
H12 H 0.3775 0.7008 0.9291 0.036 Uiso 1 1 calc R . .
C13 C 0.3579(8) 0.6617(7) 0.8422(5) 0.031(3) Uani 1 1 d . . .
C14 C 0.3459(7) 0.5832(7) 0.7934(4) 0.027(2) Uani 1 1 d . . .
C15 C 0.3551(7) 0.5001(7) 0.8054(4) 0.027(2) Uani 1 1 d . . .
C16 C 0.3685(8) 0.4885(8) 0.8634(4) 0.029(2) Uani 1 1 d . . .
C17 C 0.3752(8) 0.4016(7) 0.8727(4) 0.030(3) Uani 1 1 d . . .
C18 C 0.3769(8) 0.3313(8) 0.8239(5) 0.035(3) Uani 1 1 d . . .
H18 H 0.3915 0.2775 0.8313 0.042 Uiso 1 1 calc R . .
C19 C 0.3581(8) 0.3392(8) 0.7664(4) 0.032(3) Uani 1 1 d . . .
C20 C 0.3436(8) 0.4245(7) 0.7565(5) 0.030(3) Uani 1 1 d . . .
C21 C 0.3914(8) 0.4230(8) 1.1391(4) 0.030(3) Uani 1 1 d . . .
C22 C 0.3158(8) 0.5166(8) 0.6967(4) 0.034(3) Uani 1 1 d . . .
C29 C 0.3561(9) 0.6777(8) 1.1139(5) 0.036(3) Uani 1 1 d . . .
C30 C 0.3001(9) 0.7310(7) 1.1006(5) 0.033(3) Uani 1 1 d . . .
C31 C 0.3726(8) 0.7690(9) 1.2057(5) 0.038(3) Uani 1 1 d . . .
C32 C 0.3974(9) 0.7009(8) 1.1757(5) 0.036(3) Uani 1 1 d . . .
H32 H 0.4384 0.6710 1.1939 0.043 Uiso 1 1 calc R . .
C33 C 0.3797(9) 0.1925(8) 1.0062(5) 0.037(3) Uani 1 1 d . . .
C34 C 0.4177(10) 0.1298(9) 0.9793(6) 0.049(3) Uani 1 1 d . . .
C35 C 0.3335(12) 0.0663(10) 1.0472(6) 0.064(4) Uani 1 1 d . . .
C36 C 0.3318(10) 0.1534(9) 1.0447(5) 0.048(3) Uani 1 1 d . . .
H36 H 0.3005 0.1864 1.0672 0.058 Uiso 1 1 calc R . .
C37 C 0.3567(8) 0.7547(8) 0.8318(5) 0.030(3) Uani 1 1 d . . .
C38 C 0.2951(9) 0.7990(8) 0.8445(5) 0.039(3) Uani 1 1 d . . .
C39 C 0.4072(9) 0.8894(9) 0.8034(5) 0.040(3) Uani 1 1 d . . .
C40 C 0.4225(9) 0.8073(8) 0.8060(5) 0.039(3) Uani 1 1 d . . .
H40 H 0.4701 0.7869 0.7927 0.047 Uiso 1 1 calc R . .
C41 C 0.3545(9) 0.2616(8) 0.7175(5) 0.039(3) Uani 1 1 d . . .
C42 C 0.3293(9) 0.1681(8) 0.7149(5) 0.039(3) Uani 1 1 d . . .
C43 C 0.3735(9) 0.1968(10) 0.6277(5) 0.052(4) Uani 1 1 d . . .
C44 C 0.3828(9) 0.2757(9) 0.6668(5) 0.037(3) Uani 1 1 d . . .
H44 H 0.4063 0.3359 0.6612 0.045 Uiso 1 1 calc R . .
Br51 Br 0.75030(16) 1.23704(13) 0.50570(7) 0.0770(6) Uani 1 1 d . . .
Br52 Br 0.86019(11) 1.33259(10) 0.77013(7) 0.0591(4) Uani 1 1 d . . .
Br53 Br 1.00115(10) 0.63702(8) 0.51779(5) 0.0396(3) Uani 1 1 d . . .
Br54 Br 0.66434(13) 0.46953(11) 0.59998(9) 0.0718(5) Uani 1 1 d . . .
Br55 Br 0.75526(10) 1.18897(9) 0.34378(6) 0.0466(3) Uani 1 1 d . . .
Br56 Br 1.07891(10) 1.40745(9) 0.26995(6) 0.0455(3) Uani 1 1 d . . .
Br57 Br 0.95600(10) 0.58915(8) 0.35191(5) 0.0428(3) Uani 1 1 d . . .
Br58 Br 0.85959(10) 0.53950(10) 0.09002(5) 0.0453(3) Uani 1 1 d . . .
S51 S 0.7880(3) 1.3193(2) 0.63826(17) 0.0573(10) Uani 1 1 d . . .
S52 S 0.8519(2) 0.5174(2) 0.56277(13) 0.0413(8) Uani 1 1 d . . .
S53 S 0.8921(2) 1.3293(2) 0.30118(13) 0.0380(7) Uani 1 1 d . . .
S54 S 0.9010(2) 0.51725(19) 0.21779(13) 0.0366(7) Uani 1 1 d . . .
C73 C 0.7504(9) 0.8979(7) 0.6936(5) 0.052(3) Uani 1 1 d D U .
C74 C 0.6425(9) 0.8452(8) 0.6761(5) 0.065(3) Uani 1 1 d D U .
C75 C 0.5790(10) 0.8777(9) 0.6365(6) 0.071(3) Uani 1 1 d D U .
F51 F 0.7696(7) 0.9811(5) 0.7319(3) 0.076(3) Uani 1 1 d D U .
F52 F 0.7935(6) 0.8470(5) 0.7231(3) 0.061(2) Uani 1 1 d D U .
F53 F 0.6160(7) 0.8474(7) 0.7267(4) 0.086(3) Uani 1 1 d D U .
F54 F 0.6276(6) 0.7515(5) 0.6503(4) 0.072(2) Uani 1 1 d D U .
F55 F 0.5919(7) 0.8602(7) 0.5838(4) 0.085(3) Uani 1 1 d D U .
F56 F 0.5928(8) 0.9682(6) 0.6571(4) 0.094(3) Uani 1 1 d D U .
F57 F 0.4885(7) 0.8307(7) 0.6306(5) 0.097(3) Uani 1 1 d D U .
C76 C 1.0044(10) 0.9576(9) 0.1761(5) 0.073(3) Uani 1 1 d D U .
C77 C 0.9210(11) 0.9250(12) 0.1203(6) 0.127(5) Uani 1 1 d D U .
C78 C 0.9385(14) 0.9449(15) 0.0669(8) 0.151(6) Uani 0.5 1 d D U P
F58 F 1.0535(8) 1.0450(6) 0.1774(4) 0.093(3) Uani 1 1 d D U .
F59 F 1.0621(8) 0.9058(7) 0.1657(4) 0.097(3) Uani 1 1 d D U .
F60 F 0.8526(10) 0.9606(12) 0.1330(5) 0.163(5) Uani 1 1 d D U .
F61 F 0.8882(10) 0.8285(9) 0.1113(4) 0.143(5) Uani 1 1 d D U .
F62 F 0.9526(14) 1.0310(12) 0.0672(6) 0.200(6) Uani 1 1 d D U .
F63 F 0.8704(10) 0.8948(12) 0.0212(5) 0.176(6) Uani 1 1 d D U .
F64 F 1.0151(10) 0.9260(12) 0.0551(5) 0.166(5) Uani 1 1 d D U .
N51 N 0.8027(7) 0.9933(6) 0.6306(4) 0.038(2) Uani 1 1 d . . .
N52 N 0.8041(7) 0.8347(7) 0.6128(4) 0.039(2) Uani 1 1 d . . .
N53 N 0.9714(8) 1.0323(6) 0.2638(4) 0.039(2) Uani 1 1 d . . .
N54 N 0.9590(8) 0.8693(7) 0.2418(4) 0.043(3) Uani 1 1 d . . .
C51 C 0.8297(8) 0.9995(8) 0.5822(5) 0.035(3) Uani 1 1 d . . .
C52 C 0.8473(9) 1.0895(8) 0.5668(5) 0.037(3) Uani 1 1 d . . .
C53 C 0.8764(9) 1.0941(8) 0.5180(5) 0.038(3) Uani 1 1 d . . .
H53 H 0.8924 1.1533 0.5098 0.045 Uiso 1 1 calc R . .
C54 C 0.8850(8) 1.0165(7) 0.4775(5) 0.029(3) Uani 1 1 d . . .
C55 C 0.8669(8) 0.9293(7) 0.4924(4) 0.025(2) Uani 1 1 d . . .
C56 C 0.8448(8) 0.9241(7) 0.5450(5) 0.033(3) Uani 1 1 d . . .
C57 C 0.8303(8) 0.8413(7) 0.5627(4) 0.031(3) Uani 1 1 d . . .
C58 C 0.8423(9) 0.7606(7) 0.5267(5) 0.034(3) Uani 1 1 d . . .
C59 C 0.8609(8) 0.7656(8) 0.4746(4) 0.032(3) Uani 1 1 d . . .
H59 H 0.8664 0.7117 0.4501 0.038 Uiso 1 1 calc R . .
C60 C 0.8725(8) 0.8487(8) 0.4551(5) 0.034(3) Uani 1 1 d . . .
C61 C 0.9098(9) 1.0213(8) 0.4243(5) 0.034(3) Uani 1 1 d . . .
C62 C 0.9217(9) 1.1038(7) 0.4031(5) 0.035(3) Uani 1 1 d . . .
H62 H 0.9169 1.1584 0.4272 0.043 Uiso 1 1 calc R . .
C63 C 0.9388(9) 1.1074(7) 0.3520(5) 0.036(3) Uani 1 1 d . . .
C64 C 0.9518(9) 1.0284(8) 0.3148(5) 0.036(3) Uani 1 1 d . . .
C65 C 0.9342(9) 0.9434(7) 0.3328(4) 0.031(3) Uani 1 1 d . . .
C66 C 0.9123(9) 0.9393(7) 0.3853(5) 0.032(3) Uani 1 1 d . . .
C67 C 0.8904(8) 0.8522(7) 0.4000(5) 0.030(3) Uani 1 1 d . . .
C68 C 0.8836(8) 0.7698(7) 0.3558(5) 0.028(2) Uani 1 1 d . . .
H68 H 0.8620 0.7105 0.3632 0.033 Uiso 1 1 calc R . .
C69 C 0.9063(9) 0.7720(8) 0.3049(5) 0.033(3) Uani 1 1 d . . .
C70 C 0.9347(9) 0.8624(8) 0.2913(5) 0.036(3) Uani 1 1 d . . .
C71 C 0.7925(9) 0.9104(9) 0.6426(5) 0.041(3) Uani 1 1 d . . .
C72 C 0.9764(11) 0.9530(8) 0.2312(5) 0.046(3) Uani 1 1 d . . .
C79 C 0.8332(9) 1.1704(8) 0.6037(5) 0.040(3) Uani 1 1 d . . .
C80 C 0.7960(10) 1.2345(9) 0.5831(5) 0.047(3) Uani 1 1 d . . .
C81 C 0.8369(10) 1.2730(8) 0.6902(6) 0.046(3) Uani 1 1 d . . .
C82 C 0.8574(8) 1.1953(8) 0.6671(5) 0.037(3) Uani 1 1 d . . .
H82 H 0.8850 1.1609 0.6903 0.044 Uiso 1 1 calc R . .
C83 C 0.8312(8) 0.6720(8) 0.5451(5) 0.033(3) Uani 1 1 d . . .
C84 C 0.8890(10) 0.6171(8) 0.5413(5) 0.040(3) Uani 1 1 d . . .
C85 C 0.7543(10) 0.5475(9) 0.5780(6) 0.048(3) Uani 1 1 d . . .
C86 C 0.7546(10) 0.6325(8) 0.5667(5) 0.041(3) Uani 1 1 d . . .
H86 H 0.7082 0.6615 0.5728 0.049 Uiso 1 1 calc R . .
C87 C 0.9409(9) 1.1930(7) 0.3288(5) 0.033(3) Uani 1 1 d . . .
C88 C 0.8688(10) 1.2321(8) 0.3269(5) 0.039(3) Uani 1 1 d . . .
C89 C 1.0000(9) 1.3201(8) 0.2947(4) 0.034(3) Uani 1 1 d . . .
C90 C 1.0170(9) 1.2422(8) 0.3107(5) 0.037(3) Uani 1 1 d . . .
H90 H 1.0722 1.2247 0.3096 0.044 Uiso 1 1 calc R . .
C91 C 0.8989(8) 0.6861(8) 0.2620(5) 0.030(3) Uani 1 1 d . . .
C92 C 0.9151(8) 0.6060(7) 0.2772(5) 0.034(3) Uani 1 1 d . . .
C93 C 0.8748(8) 0.5842(8) 0.1707(5) 0.035(3) Uani 1 1 d . . .
C94 C 0.8757(8) 0.6686(8) 0.1990(5) 0.032(3) Uani 1 1 d . . .
H94 H 0.8622 0.7132 0.1792 0.039 Uiso 1 1 calc R . .
Cl11 Cl 0.1262(4) 0.5119(4) 1.0647(3) 0.1163(19) Uani 1 1 d D U .
Cl12 Cl 0.0218(4) 0.3854(4) 1.1173(2) 0.0937(15) Uani 1 1 d D U .
Cl13 Cl 0.0539(5) 0.3165(5) 1.0073(3) 0.133(2) Uani 1 1 d D U .
C101 C 0.0360(12) 0.4096(8) 1.0519(6) 0.088(5) Uani 1 1 d D U .
H101 H -0.0241 0.4178 1.0307 0.105 Uiso 1 1 calc R . .
Cl21 Cl 0.4254(11) 0.9646(10) 0.5794(6) 0.168(6) Uani 0.5 1 d D U P
Cl22 Cl 0.4099(6) 0.9499(6) 0.4573(4) 0.175(3) Uani 1 1 d D U .
C102 C 0.478(2) 0.943(3) 0.5231(5) 0.147(12) Uani 0.5 1 d D U P
H102 H 0.4934 0.8824 0.5188 0.177 Uiso 0.5 1 calc R . P
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'
Br Br -0.6763 1.2805 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -10 5 0.0264
-4 10 -5 0.0144
-4 -5 -7 0.0404
4 5 7 0.0484
-9 -1 9 0.0033
9 1 -9 0.0033
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
C30 S1 C31 89.8(6) . .
C35 S2 C34 91.4(7) . .
C39 S3 C38 90.5(6) . .
C42 S4 C43 89.9(6) . .
F1 C23 C24 107.9(8) . .
F1 C23 C21 108.3(8) . .
F2 C23 C24 108.1(8) . .
F2 C23 F1 106.2(8) . .
F2 C23 C21 110.5(9) . .
C21 C23 C24 115.4(9) . .
C25 C24 C23 118.3(9) . .
F3 C24 C23 107.0(8) . .
F3 C24 C25 110.4(9) . .
F3 C24 F4 106.6(8) . .
F4 C24 C23 106.2(8) . .
F4 C24 C25 107.7(8) . .
F5 C25 C24 111.3(9) . .
F5 C25 F7 107.6(9) . .
F6 C25 C24 112.7(9) . .
F6 C25 F5 108.5(9) . .
F6 C25 F7 106.6(9) . .
F7 C25 C24 109.9(9) . .
F8 C26 C27 101.4(9) . .
F8 C26 F9 107.7(9) . .
F8 C26 C22 110.7(9) . .
F9 C26 C27 106.8(9) . .
F9 C26 C22 110.0(9) . .
C22 C26 C27 119.4(10) . .
C28 C27 C26 116.4(11) . .
F10 C27 C26 108.1(9) . .
F10 C27 C28 105.8(10) . .
F10 C27 F11 112.3(10) . .
F11 C27 C26 111.4(10) . .
F11 C27 C28 102.7(10) . .
F12 C28 C27 105.5(11) . .
F12 C28 F13 113.7(13) . .
F12 C28 F14 116.7(12) . .
F13 C28 C27 111.8(12) . .
F13 C28 F14 103.3(12) . .
F14 C28 C27 105.7(12) . .
C21 N1 C1 115.2(9) . .
C21 N2 C7 114.4(10) . .
C22 N3 C14 114.1(10) . .
C22 N4 C20 116.5(9) . .
N1 C1 C2 120.1(10) . .
N1 C1 C6 120.1(10) . .
C6 C1 C2 119.8(9) . .
C1 C2 C29 121.6(10) . .
C3 C2 C1 118.3(10) . .
C3 C2 C29 120.1(11) . .
C2 C3 H3 118.2 . .
C2 C3 C4 123.6(11) . .
C4 C3 H3 118.2 . .
C3 C4 C11 121.7(10) . .
C5 C4 C3 118.4(10) . .
C5 C4 C11 119.7(9) . .
C4 C5 C6 119.7(10) . .
C4 C5 C10 122.0(10) . .
C6 C5 C10 118.3(10) . .
C1 C6 C5 119.8(10) . .
C7 C6 C1 118.6(10) . .
C7 C6 C5 121.5(10) . .
N2 C7 C6 120.6(10) . .
N2 C7 C8 119.2(10) . .
C6 C7 C8 120.1(10) . .
C7 C8 C33 120.9(10) . .
C9 C8 C7 116.7(11) . .
C9 C8 C33 122.3(10) . .
C8 C9 H9 117.1 . .
C8 C9 C10 125.8(10) . .
C10 C9 H9 117.1 . .
C9 C10 C5 117.3(10) . .
C17 C10 C5 118.6(10) . .
C17 C10 C9 124.0(9) . .
C12 C11 C4 123.0(9) . .
C16 C11 C4 118.5(10) . .
C16 C11 C12 118.5(9) . .
C11 C12 H12 118.2 . .
C13 C12 C11 123.6(10) . .
C13 C12 H12 118.2 . .
C12 C13 C14 118.5(10) . .
C12 C13 C37 121.0(10) . .
C14 C13 C37 120.5(9) . .
N3 C14 C13 119.1(10) . .
N3 C14 C15 122.2(9) . .
C15 C14 C13 118.8(9) . .
C14 C15 C16 121.8(9) . .
C14 C15 C20 117.4(9) . .
C16 C15 C20 120.7(10) . .
C11 C16 C15 118.7(10) . .
C11 C16 C17 122.1(10) . .
C15 C16 C17 119.3(9) . .
C10 C17 C16 119.0(9) . .
C10 C17 C18 122.4(11) . .
C16 C17 C18 118.6(10) . .
C17 C18 H18 118.8 . .
C19 C18 C17 122.5(11) . .
C19 C18 H18 118.8 . .
C18 C19 C20 118.1(10) . .
C18 C19 C41 119.9(11) . .
C20 C19 C41 122.0(10) . .
N4 C20 C15 119.5(10) . .
N4 C20 C19 120.6(10) . .
C15 C20 C19 119.9(10) . .
N1 C21 C23 114.4(10) . .
N1 C21 N2 130.9(10) . .
N2 C21 C23 114.6(10) . .
N3 C22 C26 113.1(10) . .
N4 C22 C26 116.5(9) . .
N4 C22 N3 130.4(10) . .
C30 C29 C2 123.9(10) . .
C30 C29 C32 110.8(10) . .
C32 C29 C2 125.3(11) . .
S1 C30 Br1 116.5(6) . .
C29 C30 Br1 129.8(9) . .
C29 C30 S1 113.6(9) . .
S1 C31 Br2 118.9(7) . .
C32 C31 Br2 128.2(9) . .
C32 C31 S1 112.9(9) . .
C29 C32 H32 123.6 . .
C31 C32 C29 112.9(11) . .
C31 C32 H32 123.6 . .
C34 C33 C8 127.2(12) . .
C34 C33 C36 109.4(12) . .
C36 C33 C8 123.4(11) . .
S2 C34 Br3 115.5(7) . .
C33 C34 Br3 131.4(11) . .
C33 C34 S2 113.1(10) . .
S2 C35 Br4 121.8(8) . .
C36 C35 Br4 128.2(13) . .
C36 C35 S2 110.1(11) . .
C33 C36 H36 122.0 . .
C35 C36 C33 116.1(13) . .
C35 C36 H36 122.0 . .
C38 C37 C13 125.1(11) . .
C38 C37 C40 111.6(11) . .
C40 C37 C13 123.3(11) . .
S3 C38 Br5 119.1(7) . .
C37 C38 Br5 127.4(9) . .
C37 C38 S3 113.5(9) . .
S3 C39 Br6 120.6(7) . .
C40 C39 Br6 125.8(10) . .
C40 C39 S3 113.5(10) . .
C37 C40 H40 124.6 . .
C39 C40 C37 110.9(12) . .
C39 C40 H40 124.6 . .
C42 C41 C19 126.9(12) . .
C42 C41 C44 109.9(11) . .
C44 C41 C19 123.1(11) . .
S4 C42 Br7 116.2(7) . .
C41 C42 Br7 130.0(9) . .
C41 C42 S4 113.5(10) . .
S4 C43 Br8 120.2(8) . .
C44 C43 Br8 127.1(12) . .
C44 C43 S4 112.7(11) . .
C41 C44 H44 123.1 . .
C43 C44 C41 113.8(13) . .
C43 C44 H44 123.1 . .
C81 S51 C80 91.0(6) . .
C84 S52 C85 91.3(7) . .
C88 S53 C89 92.0(6) . .
C92 S54 C93 90.6(6) . .
F51 C73 C74 109.4(10) . .
F51 C73 F52 106.8(9) . .
F51 C73 C71 110.0(10) . .
F52 C73 C74 106.0(9) . .
F52 C73 C71 108.3(9) . .
C71 C73 C74 115.9(10) . .
C75 C74 C73 117.8(10) . .
F53 C74 C73 107.7(10) . .
F53 C74 C75 108.8(10) . .
F53 C74 F54 105.5(9) . .
F54 C74 C73 108.4(9) . .
F54 C74 C75 108.0(10) . .
F55 C75 C74 109.6(11) . .
F55 C75 F56 110.3(11) . .
F55 C75 F57 107.1(11) . .
F56 C75 C74 111.2(11) . .
F56 C75 F57 108.6(11) . .
F57 C75 C74 109.9(11) . .
F58 C76 C77 105.0(11) . .
F58 C76 F59 104.8(11) . .
F58 C76 C72 112.8(10) . .
F59 C76 C77 106.2(11) . .
F59 C76 C72 113.0(11) . .
C72 C76 C77 114.2(12) . .
C78 C77 C76 118.6(13) . .
F60 C77 C76 108.1(12) . .
F60 C77 C78 109.1(13) . .
F60 C77 F61 108.1(14) . .
F61 C77 C76 103.3(12) . .
F61 C77 C78 109.2(13) . .
F62 C78 C77 113.6(16) . .
F62 C78 F64 104.6(16) . .
F63 C78 C77 111.9(15) . .
F63 C78 F62 107.9(17) . .
F63 C78 F64 103.9(16) . .
F64 C78 C77 114.1(15) . .
C51 N51 C71 114.8(10) . .
C71 N52 C57 115.6(10) . .
C64 N53 C72 116.1(10) . .
C72 N54 C70 117.1(10) . .
N51 C51 C52 118.9(10) . .
N51 C51 C56 123.1(11) . .
C56 C51 C52 118.0(11) . .
C53 C52 C51 117.6(10) . .
C53 C52 C79 121.8(11) . .
C79 C52 C51 120.6(10) . .
C52 C53 H53 117.5 . .
C52 C53 C54 125.0(11) . .
C54 C53 H53 117.5 . .
C55 C54 C53 117.1(10) . .
C61 C54 C53 124.2(10) . .
C61 C54 C55 118.7(10) . .
C56 C55 C54 119.3(9) . .
C56 C55 C60 119.3(10) . .
C60 C55 C54 121.3(10) . .
C55 C56 C51 122.6(10) . .
C55 C56 C57 121.5(10) . .
C57 C56 C51 115.8(11) . .
N52 C57 C56 121.6(10) . .
N52 C57 C58 119.1(10) . .
C56 C57 C58 119.3(10) . .
C57 C58 C83 121.0(10) . .
C59 C58 C57 118.6(10) . .
C59 C58 C83 120.4(10) . .
C58 C59 H59 118.7 . .
C58 C59 C60 122.6(10) . .
C60 C59 H59 118.7 . .
C55 C60 C59 118.5(10) . .
C55 C60 C67 119.7(10) . .
C67 C60 C59 121.8(10) . .
C54 C61 C62 122.9(10) . .
C54 C61 C66 120.3(10) . .
C66 C61 C62 116.4(10) . .
C61 C62 H62 118.2 . .
C63 C62 C61 123.6(11) . .
C63 C62 H62 118.2 . .
C62 C63 C64 120.8(10) . .
C62 C63 C87 121.5(10) . .
C64 C63 C87 117.6(10) . .
N53 C64 C63 121.2(10) . .
N53 C64 C65 121.8(10) . .
C65 C64 C63 116.7(10) . .
C64 C65 C70 115.8(10) . .
C66 C65 C64 121.6(10) . .
C66 C65 C70 122.5(10) . .
C61 C66 C67 119.9(10) . .
C65 C66 C61 120.3(10) . .
C65 C66 C67 119.7(9) . .
C60 C67 C66 119.8(10) . .
C60 C67 C68 122.9(10) . .
C66 C67 C68 117.3(9) . .
C67 C68 H68 118.1 . .
C69 C68 C67 123.9(10) . .
C69 C68 H68 118.1 . .
C68 C69 C70 118.7(10) . .
C68 C69 C91 121.4(10) . .
C91 C69 C70 119.8(10) . .
N54 C70 C65 121.0(11) . .
N54 C70 C69 121.5(10) . .
C65 C70 C69 117.5(10) . .
N51 C71 C73 115.6(10) . .
N52 C71 C73 114.8(11) . .
N52 C71 N51 129.1(12) . .
N53 C72 C76 116.9(10) . .
N54 C72 C76 115.2(10) . .
N54 C72 N53 128.0(11) . .
C80 C79 C52 125.6(11) . .
C80 C79 C82 109.6(10) . .
C82 C79 C52 124.8(11) . .
S51 C80 Br51 117.6(7) . .
C79 C80 Br51 129.0(9) . .
C79 C80 S51 113.3(9) . .
S51 C81 Br52 119.4(7) . .
C82 C81 Br52 127.5(11) . .
C82 C81 S51 113.1(10) . .
C79 C82 H82 123.5 . .
C81 C82 C79 113.0(12) . .
C81 C82 H82 123.5 . .
C84 C83 C58 125.7(11) . .
C84 C83 C86 111.8(11) . .
C86 C83 C58 122.5(11) . .
S52 C84 Br53 117.0(7) . .
C83 C84 Br53 129.7(9) . .
C83 C84 S52 113.2(10) . .
S52 C85 Br54 122.0(7) . .
C86 C85 Br54 127.5(11) . .
C86 C85 S52 110.3(10) . .
C83 C86 H86 123.3 . .
C85 C86 C83 113.4(12) . .
C85 C86 H86 123.3 . .
C88 C87 C63 121.6(11) . .
C88 C87 C90 114.0(10) . .
C90 C87 C63 124.3(11) . .
S53 C88 Br55 120.2(7) . .
C87 C88 Br55 128.5(9) . .
C87 C88 S53 111.2(10) . .
S53 C89 Br56 120.8(6) . .
C90 C89 Br56 127.2(10) . .
C90 C89 S53 112.0(9) . .
C87 C90 H90 124.6 . .
C89 C90 C87 110.7(11) . .
C89 C90 H90 124.6 . .
C92 C91 C69 124.4(10) . .
C92 C91 C94 108.8(9) . .
C94 C91 C69 126.8(10) . .
S54 C92 Br57 117.3(6) . .
C91 C92 Br57 129.1(8) . .
C91 C92 S54 113.5(8) . .
S54 C93 Br58 119.7(7) . .
C94 C93 Br58 127.0(9) . .
C94 C93 S54 113.0(8) . .
C91 C94 H94 122.9 . .
C93 C94 C91 114.1(10) . .
C93 C94 H94 122.9 . .
Cl11 C101 Cl12 111.6(8) . .
Cl11 C101 Cl13 111.5(8) . .
Cl11 C101 H101 107.8 . .
Cl12 C101 H101 107.8 . .
Cl13 C101 Cl12 110.3(8) . .
Cl13 C101 H101 107.8 . .
C102 Cl22 C102 77.2(18) . 2_676
Cl21 C102 Cl22 105.0(17) . 2_676
Cl21 C102 Cl22 110.2(14) . .
Cl21 C102 H102 112.7 . .
Cl22 C102 Cl22 102.8(18) . 2_676
Cl22 C102 H102 112.7 2_676 .
Cl22 C102 H102 112.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C30 1.886(11) .
Br2 C31 1.866(11) .
Br3 C34 1.859(14) .
Br4 C35 1.837(16) .
Br5 C38 1.876(13) .
Br6 C39 1.875(12) .
Br7 C42 1.887(13) .
Br8 C43 1.877(13) .
S1 C30 1.702(11) .
S1 C31 1.722(12) .
S2 C34 1.738(14) .
S2 C35 1.727(17) .
S3 C38 1.706(12) .
S3 C39 1.704(13) .
S4 C42 1.711(11) .
S4 C43 1.719(16) .
C23 C24 1.546(13) .
C23 F1 1.363(11) .
C23 F2 1.351(11) .
C23 C21 1.525(14) .
C24 C25 1.472(13) .
C24 F3 1.357(11) .
C24 F4 1.374(10) .
C25 F5 1.320(11) .
C25 F6 1.315(12) .
C25 F7 1.350(11) .
C26 C27 1.542(14) .
C26 F8 1.346(12) .
C26 F9 1.359(11) .
C26 C22 1.537(15) .
C27 C28 1.450(16) .
C27 F10 1.357(12) .
C27 F11 1.441(12) .
C28 F12 1.304(13) .
C28 F13 1.327(14) .
C28 F14 1.396(14) .
N1 C1 1.369(13) .
N1 C21 1.313(14) .
N2 C7 1.372(14) .
N2 C21 1.336(14) .
N3 C14 1.353(13) .
N3 C22 1.319(14) .
N4 C20 1.349(13) .
N4 C22 1.314(14) .
C1 C2 1.432(15) .
C1 C6 1.414(14) .
C2 C3 1.347(15) .
C2 C29 1.514(16) .
C3 H3 0.9500 .
C3 C4 1.426(14) .
C4 C5 1.389(15) .
C4 C11 1.436(15) .
C5 C6 1.426(15) .
C5 C10 1.439(15) .
C6 C7 1.403(15) .
C7 C8 1.452(16) .
C8 C9 1.353(16) .
C8 C33 1.472(16) .
C9 H9 0.9500 .
C9 C10 1.425(15) .
C10 C17 1.416(15) .
C11 C12 1.421(15) .
C11 C16 1.411(14) .
C12 H12 0.9500 .
C12 C13 1.357(15) .
C13 C14 1.447(14) .
C13 C37 1.504(15) .
C14 C15 1.400(15) .
C15 C16 1.420(14) .
C15 C20 1.423(14) .
C16 C17 1.424(15) .
C17 C18 1.436(15) .
C18 H18 0.9500 .
C18 C19 1.390(15) .
C19 C20 1.441(15) .
C19 C41 1.480(15) .
C29 C30 1.360(16) .
C29 C32 1.417(15) .
C31 C32 1.334(16) .
C32 H32 0.9500 .
C33 C34 1.370(17) .
C33 C36 1.427(17) .
C35 C36 1.360(18) .
C36 H36 0.9500 .
C37 C38 1.343(17) .
C37 C40 1.445(16) .
C39 C40 1.352(17) .
C40 H40 0.9500 .
C41 C42 1.371(17) .
C41 C44 1.416(17) .
C43 C44 1.332(17) .
C44 H44 0.9500 .
Br51 C80 1.857(13) .
Br52 C81 1.870(13) .
Br53 C84 1.881(14) .
Br54 C85 1.818(14) .
Br55 C88 1.845(13) .
Br56 C89 1.842(11) .
Br57 C92 1.865(12) .
Br58 C93 1.868(11) .
S51 C80 1.714(13) .
S51 C81 1.691(14) .
S52 C84 1.712(12) .
S52 C85 1.754(15) .
S53 C88 1.711(12) .
S53 C89 1.721(13) .
S54 C92 1.700(10) .
S54 C93 1.729(12) .
C73 C74 1.552(14) .
C73 F51 1.339(11) .
C73 F52 1.356(11) .
C73 C71 1.524(16) .
C74 C75 1.463(15) .
C74 F53 1.360(12) .
C74 F54 1.387(12) .
C75 F55 1.310(13) .
C75 F56 1.324(13) .
C75 F57 1.341(13) .
C76 C77 1.529(15) .
C76 F58 1.348(12) .
C76 F59 1.359(13) .
C76 C72 1.485(17) .
C77 C78 1.441(17) .
C77 F60 1.357(14) .
C77 F61 1.393(14) .
C78 F62 1.283(17) .
C78 F63 1.280(17) .
C78 F64 1.345(17) .
N51 C51 1.329(15) .
N51 C71 1.339(15) .
N52 C57 1.364(14) .
N52 C71 1.313(15) .
N53 C64 1.334(14) .
N53 C72 1.341(15) .
N54 C70 1.335(14) .
N54 C72 1.332(14) .
C51 C52 1.475(16) .
C51 C56 1.417(15) .
C52 C53 1.350(16) .
C52 C79 1.470(15) .
C53 H53 0.9500 .
C53 C54 1.435(15) .
C54 C55 1.430(15) .
C54 C61 1.422(15) .
C55 C56 1.392(15) .
C55 C60 1.409(15) .
C56 C57 1.400(15) .
C57 C58 1.440(15) .
C58 C59 1.355(15) .
C58 C83 1.495(15) .
C59 H59 0.9500 .
C59 C60 1.430(15) .
C60 C67 1.419(15) .
C61 C62 1.442(15) .
C61 C66 1.427(15) .
C62 H62 0.9500 .
C62 C63 1.319(16) .
C63 C64 1.443(15) .
C63 C87 1.524(15) .
C64 C65 1.434(15) .
C65 C66 1.384(15) .
C65 C70 1.435(15) .
C66 C67 1.427(15) .
C67 C68 1.447(14) .
C68 H68 0.9500 .
C68 C69 1.348(15) .
C69 C70 1.468(16) .
C69 C91 1.467(15) .
C79 C80 1.377(17) .
C79 C82 1.436(16) .
C81 C82 1.355(16) .
C82 H82 0.9500 .
C83 C84 1.371(17) .
C83 C86 1.419(17) .
C85 C86 1.386(17) .
C86 H86 0.9500 .
C87 C88 1.378(17) .
C87 C90 1.413(17) .
C89 C90 1.397(15) .
C90 H90 0.9500 .
C91 C92 1.417(16) .
C91 C94 1.433(15) .
C93 C94 1.334(16) .
C94 H94 0.9500 .
Cl11 C101 1.719(12) .
Cl12 C101 1.731(12) .
Cl13 C101 1.729(12) .
C101 H101 1.0000 .
Cl21 C102 1.741(13) .
Cl22 C102 1.93(4) 2_676
Cl22 C102 1.741(13) .
C102 Cl22 1.93(4) 2_676
C102 H102 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_4
Br2 C31 C32 C29 178.3(9) . .
Br4 C35 C36 C33 179.2(11) . .
Br6 C39 C40 C37 179.7(8) . .
Br8 C43 C44 C41 179.6(9) . .
S1 C31 C32 C29 1.0(14) . .
S2 C35 C36 C33 -1.2(17) . .
S3 C39 C40 C37 -2.9(13) . .
S4 C43 C44 C41 -1.8(15) . .
C23 C24 C25 F5 176.2(9) . .
C23 C24 C25 F6 54.0(12) . .
C23 C24 C25 F7 -64.7(12) . .
C24 C23 C21 N1 85.1(12) . .
C24 C23 C21 N2 -92.3(12) . .
F1 C23 C24 C25 -178.2(9) . .
F1 C23 C24 F3 56.4(10) . .
F1 C23 C24 F4 -57.1(10) . .
F1 C23 C21 N1 -36.0(12) . .
F1 C23 C21 N2 146.6(9) . .
F2 C23 C24 C25 -63.7(11) . .
F2 C23 C24 F3 170.9(7) . .
F2 C23 C24 F4 57.4(10) . .
F2 C23 C21 N1 -151.9(9) . .
F2 C23 C21 N2 30.7(13) . .
F3 C24 C25 F5 -60.0(11) . .
F3 C24 C25 F6 177.8(8) . .
F3 C24 C25 F7 59.0(11) . .
F4 C24 C25 F5 56.0(12) . .
F4 C24 C25 F6 -66.2(11) . .
F4 C24 C25 F7 175.0(9) . .
C26 C27 C28 F12 -60.8(14) . .
C26 C27 C28 F13 63.3(16) . .
C26 C27 C28 F14 175.0(10) . .
C27 C26 C22 N3 77.7(14) . .
C27 C26 C22 N4 -102.4(12) . .
F8 C26 C27 C28 -165.7(10) . .
F8 C26 C27 F10 75.4(11) . .
F8 C26 C27 F11 -48.4(11) . .
F8 C26 C22 N3 -39.4(13) . .
F8 C26 C22 N4 140.5(10) . .
F9 C26 C27 C28 -53.1(13) . .
F9 C26 C27 F10 -171.9(10) . .
F9 C26 C27 F11 64.3(12) . .
F9 C26 C22 N3 -158.4(10) . .
F9 C26 C22 N4 21.5(15) . .
F10 C27 C28 F12 59.3(13) . .
F10 C27 C28 F13 -176.6(12) . .
F10 C27 C28 F14 -64.9(12) . .
F11 C27 C28 F12 177.2(10) . .
F11 C27 C28 F13 -58.7(15) . .
F11 C27 C28 F14 53.0(12) . .
N1 C1 C2 C3 174.8(11) . .
N1 C1 C2 C29 -6.2(17) . .
N1 C1 C6 C5 -179.2(10) . .
N1 C1 C6 C7 1.2(16) . .
N2 C7 C8 C9 -177.9(11) . .
N2 C7 C8 C33 0.5(17) . .
N3 C14 C15 C16 -175.4(10) . .
N3 C14 C15 C20 0.0(16) . .
C1 N1 C21 C23 179.4(9) . .
C1 N1 C21 N2 -3.7(18) . .
C1 C2 C3 C4 6.6(17) . .
C1 C2 C29 C30 -142.7(12) . .
C1 C2 C29 C32 37.7(17) . .
C1 C6 C7 N2 -3.2(16) . .
C1 C6 C7 C8 172.8(11) . .
C2 C1 C6 C5 1.5(16) . .
C2 C1 C6 C7 -178.0(10) . .
C2 C3 C4 C5 -2.6(17) . .
C2 C3 C4 C11 172.6(11) . .
C2 C29 C30 Br1 3.5(18) . .
C2 C29 C30 S1 -179.8(9) . .
C2 C29 C32 C31 179.1(11) . .
C3 C2 C29 C30 36.3(17) . .
C3 C2 C29 C32 -143.3(12) . .
C3 C4 C5 C6 -2.1(16) . .
C3 C4 C5 C10 176.9(10) . .
C3 C4 C11 C12 3.4(17) . .
C3 C4 C11 C16 -173.3(10) . .
C4 C5 C6 C1 2.5(16) . .
C4 C5 C6 C7 -177.9(10) . .
C4 C5 C10 C9 -177.9(11) . .
C4 C5 C10 C17 -1.6(17) . .
C4 C11 C12 C13 -174.4(11) . .
C4 C11 C16 C15 174.8(10) . .
C4 C11 C16 C17 -5.3(17) . .
C5 C4 C11 C12 178.6(11) . .
C5 C4 C11 C16 1.9(16) . .
C5 C6 C7 N2 177.3(11) . .
C5 C6 C7 C8 -6.7(17) . .
C5 C10 C17 C16 -1.7(16) . .
C5 C10 C17 C18 177.7(10) . .
C6 C1 C2 C3 -6.0(16) . .
C6 C1 C2 C29 173.0(11) . .
C6 C5 C10 C9 1.0(16) . .
C6 C5 C10 C17 177.4(10) . .
C6 C7 C8 C9 6.0(17) . .
C6 C7 C8 C33 -175.6(11) . .
C7 N2 C21 C23 178.7(9) . .
C7 N2 C21 N1 1.9(18) . .
C7 C8 C9 C10 -1.9(19) . .
C7 C8 C33 C34 -145.9(13) . .
C7 C8 C33 C36 37.6(18) . .
C8 C9 C10 C5 -1.6(18) . .
C8 C9 C10 C17 -177.7(12) . .
C8 C33 C34 Br3 4(2) . .
C8 C33 C34 S2 -176.2(10) . .
C8 C33 C36 C35 177.4(12) . .
C9 C8 C33 C34 32(2) . .
C9 C8 C33 C36 -144.1(13) . .
C9 C10 C17 C16 174.4(11) . .
C9 C10 C17 C18 -6.2(18) . .
C10 C5 C6 C1 -176.5(10) . .
C10 C5 C6 C7 3.1(16) . .
C10 C17 C18 C19 170.7(11) . .
C11 C4 C5 C6 -177.5(10) . .
C11 C4 C5 C10 1.5(17) . .
C11 C12 C13 C14 1.1(17) . .
C11 C12 C13 C37 -178.4(10) . .
C11 C16 C17 C10 5.2(17) . .
C11 C16 C17 C18 -174.2(11) . .
C12 C11 C16 C15 -2.0(16) . .
C12 C11 C16 C17 177.8(10) . .
C12 C13 C14 N3 175.7(10) . .
C12 C13 C14 C15 -4.7(16) . .
C12 C13 C37 C38 -60.2(16) . .
C12 C13 C37 C40 120.5(13) . .
C13 C14 C15 C16 5.0(16) . .
C13 C14 C15 C20 -179.6(10) . .
C13 C37 C38 Br5 -4.4(17) . .
C13 C37 C38 S3 179.9(8) . .
C13 C37 C40 C39 -178.3(10) . .
C14 N3 C22 C26 178.8(9) . .
C14 N3 C22 N4 -1.1(18) . .
C14 C13 C37 C38 120.3(13) . .
C14 C13 C37 C40 -59.0(15) . .
C14 C15 C16 C11 -1.6(16) . .
C14 C15 C16 C17 178.5(10) . .
C14 C15 C20 N4 -2.0(16) . .
C14 C15 C20 C19 176.1(10) . .
C15 C16 C17 C10 -174.9(10) . .
C15 C16 C17 C18 5.6(16) . .
C16 C11 C12 C13 2.3(17) . .
C16 C15 C20 N4 173.5(10) . .
C16 C15 C20 C19 -8.4(16) . .
C16 C17 C18 C19 -9.9(17) . .
C17 C18 C19 C20 4.8(17) . .
C17 C18 C19 C41 -175.8(11) . .
C18 C19 C20 N4 -177.6(11) . .
C18 C19 C20 C15 4.4(16) . .
C18 C19 C41 C42 28.9(19) . .
C18 C19 C41 C44 -147.4(12) . .
C19 C41 C42 Br7 6(2) . .
C19 C41 C42 S4 179.5(10) . .
C19 C41 C44 C43 -179.6(11) . .
C20 N4 C22 C26 179.2(10) . .
C20 N4 C22 N3 -0.9(19) . .
C20 C15 C16 C11 -176.9(10) . .
C20 C15 C16 C17 3.3(16) . .
C20 C19 C41 C42 -151.7(12) . .
C20 C19 C41 C44 32.0(18) . .
C21 C23 C24 C25 60.6(13) . .
C21 C23 C24 F3 -64.9(11) . .
C21 C23 C24 F4 -178.4(9) . .
C21 N1 C1 C2 -178.9(10) . .
C21 N1 C1 C6 1.9(15) . .
C21 N2 C7 C6 1.8(15) . .
C21 N2 C7 C8 -174.2(10) . .
C22 C26 C27 C28 72.4(14) . .
C22 C26 C27 F10 -46.5(14) . .
C22 C26 C27 F11 -170.3(10) . .
C22 N3 C14 C13 -179.0(10) . .
C22 N3 C14 C15 1.4(15) . .
C22 N4 C20 C15 2.4(16) . .
C22 N4 C20 C19 -175.7(11) . .
C29 C2 C3 C4 -172.4(10) . .
C30 S1 C31 Br2 -178.5(7) . .
C30 S1 C31 C32 -0.9(10) . .
C30 C29 C32 C31 -0.5(15) . .
C31 S1 C30 Br1 177.8(7) . .
C31 S1 C30 C29 0.6(10) . .
C32 C29 C30 Br1 -176.9(9) . .
C32 C29 C30 S1 -0.2(13) . .
C33 C8 C9 C10 179.7(12) . .
C34 S2 C35 Br4 -179.1(10) . .
C34 S2 C35 C36 1.4(12) . .
C34 C33 C36 C35 0.3(17) . .
C35 S2 C34 Br3 178.9(8) . .
C35 S2 C34 C33 -1.2(11) . .
C36 C33 C34 Br3 -179.4(11) . .
C36 C33 C34 S2 0.8(14) . .
C37 C13 C14 N3 -4.8(16) . .
C37 C13 C14 C15 174.8(10) . .
C38 S3 C39 Br6 179.6(7) . .
C38 S3 C39 C40 2.2(10) . .
C38 C37 C40 C39 2.4(14) . .
C39 S3 C38 Br5 -176.8(7) . .
C39 S3 C38 C37 -0.7(10) . .
C40 C37 C38 Br5 174.9(8) . .
C40 C37 C38 S3 -0.8(13) . .
C41 C19 C20 N4 3.0(17) . .
C41 C19 C20 C15 -175.0(11) . .
C42 S4 C43 Br8 178.3(8) . .
C42 S4 C43 C44 -0.3(11) . .
C42 C41 C44 C43 3.6(16) . .
C43 S4 C42 Br7 177.0(7) . .
C43 S4 C42 C41 2.5(10) . .
C44 C41 C42 Br7 -177.4(9) . .
C44 C41 C42 S4 -3.8(14) . .
Br52 C81 C82 C79 -177.7(9) . .
Br54 C85 C86 C83 -174.5(9) . .
Br56 C89 C90 C87 178.5(8) . .
Br58 C93 C94 C91 -173.6(9) . .
S51 C81 C82 C79 0.2(14) . .
S52 C85 C86 C83 1.1(14) . .
S53 C89 C90 C87 -0.9(12) . .
S54 C93 C94 C91 0.5(14) . .
C73 C74 C75 F55 68.6(14) . .
C73 C74 C75 F56 -53.8(14) . .
C73 C74 C75 F57 -174.0(10) . .
C74 C73 C71 N51 97.7(12) . .
C74 C73 C71 N52 -75.4(14) . .
F51 C73 C74 C75 73.5(13) . .
F51 C73 C74 F53 -50.0(12) . .
F51 C73 C74 F54 -163.6(9) . .
F51 C73 C71 N51 -27.1(15) . .
F51 C73 C71 N52 159.9(11) . .
F52 C73 C74 C75 -171.7(10) . .
F52 C73 C74 F53 64.8(11) . .
F52 C73 C74 F54 -48.8(11) . .
F52 C73 C71 N51 -143.5(10) . .
F52 C73 C71 N52 43.5(14) . .
F53 C74 C75 F55 -168.5(10) . .
F53 C74 C75 F56 69.2(13) . .
F53 C74 C75 F57 -51.1(14) . .
F54 C74 C75 F55 -54.5(13) . .
F54 C74 C75 F56 -176.8(10) . .
F54 C74 C75 F57 62.9(13) . .
C76 C77 C78 F62 -74(2) . .
C76 C77 C78 F63 163.5(17) . .
C76 C77 C78 F64 46(2) . .
C77 C76 C72 N53 -96.8(15) . .
C77 C76 C72 N54 83.0(16) . .
F58 C76 C77 C78 43.0(18) . .
F58 C76 C77 F60 -81.7(15) . .
F58 C76 C77 F61 163.9(12) . .
F58 C76 C72 N53 23.0(18) . .
F58 C76 C72 N54 -157.2(13) . .
F59 C76 C77 C78 -67.7(17) . .
F59 C76 C77 F60 167.6(13) . .
F59 C76 C77 F61 53.2(14) . .
F59 C76 C72 N53 141.6(12) . .
F59 C76 C72 N54 -38.6(17) . .
F60 C77 C78 F62 50(2) . .
F60 C77 C78 F63 -72(2) . .
F60 C77 C78 F64 170.1(16) . .
F61 C77 C78 F62 168.2(17) . .
F61 C77 C78 F63 46(2) . .
F61 C77 C78 F64 -72(2) . .
N51 C51 C52 C53 178.8(11) . .
N51 C51 C52 C79 -1.4(18) . .
N51 C51 C56 C55 175.6(11) . .
N51 C51 C56 C57 -0.5(18) . .
N52 C57 C58 C59 174.8(11) . .
N52 C57 C58 C83 -3.1(17) . .
N53 C64 C65 C66 -178.9(12) . .
N53 C64 C65 C70 -2.7(18) . .
C51 N51 C71 C73 -173.0(10) . .
C51 N51 C71 N52 -1(2) . .
C51 C52 C53 C54 4.7(19) . .
C51 C52 C79 C80 -141.8(13) . .
C51 C52 C79 C82 39.0(19) . .
C51 C56 C57 N52 -0.5(17) . .
C51 C56 C57 C58 178.7(11) . .
C52 C51 C56 C55 -6.0(18) . .
C52 C51 C56 C57 177.8(11) . .
C52 C53 C54 C55 -4.1(18) . .
C52 C53 C54 C61 175.8(12) . .
C52 C79 C80 Br51 2(2) . .
C52 C79 C80 S51 179.2(11) . .
C52 C79 C82 C81 -179.9(12) . .
C53 C52 C79 C80 38(2) . .
C53 C52 C79 C82 -141.1(13) . .
C53 C54 C55 C56 -1.7(16) . .
C53 C54 C55 C60 179.3(11) . .
C53 C54 C61 C62 -5.2(19) . .
C53 C54 C61 C66 -177.0(11) . .
C54 C55 C56 C51 6.6(17) . .
C54 C55 C56 C57 -177.4(11) . .
C54 C55 C60 C59 175.2(10) . .
C54 C55 C60 C67 -4.0(17) . .
C54 C61 C62 C63 -175.6(12) . .
C54 C61 C66 C65 178.4(11) . .
C54 C61 C66 C67 -0.5(18) . .
C55 C54 C61 C62 174.7(11) . .
C55 C54 C61 C66 2.9(17) . .
C55 C56 C57 N52 -176.8(11) . .
C55 C56 C57 C58 2.5(18) . .
C55 C60 C67 C66 6.5(17) . .
C55 C60 C67 C68 -170.9(11) . .
C56 C51 C52 C53 0.3(18) . .
C56 C51 C52 C79 -179.8(11) . .
C56 C55 C60 C59 -3.8(17) . .
C56 C55 C60 C67 176.9(11) . .
C56 C57 C58 C59 -4.5(18) . .
C56 C57 C58 C83 177.6(11) . .
C57 N52 C71 C73 172.0(10) . .
C57 N52 C71 N51 0(2) . .
C57 C58 C59 C60 2.3(18) . .
C57 C58 C83 C84 -137.3(12) . .
C57 C58 C83 C86 45.6(17) . .
C58 C59 C60 C55 1.8(18) . .
C58 C59 C60 C67 -178.9(11) . .
C58 C83 C84 Br53 4.5(17) . .
C58 C83 C84 S52 -176.8(9) . .
C58 C83 C86 C85 176.4(10) . .
C59 C58 C83 C84 44.8(17) . .
C59 C58 C83 C86 -132.3(12) . .
C59 C60 C67 C66 -172.8(11) . .
C59 C60 C67 C68 9.9(18) . .
C60 C55 C56 C51 -174.3(11) . .
C60 C55 C56 C57 1.7(17) . .
C60 C67 C68 C69 -175.5(11) . .
C61 C54 C55 C56 178.4(10) . .
C61 C54 C55 C60 -0.6(17) . .
C61 C62 C63 C64 -3(2) . .
C61 C62 C63 C87 173.7(11) . .
C61 C66 C67 C60 -4.2(18) . .
C61 C66 C67 C68 173.2(11) . .
C62 C61 C66 C65 6.0(18) . .
C62 C61 C66 C67 -172.8(11) . .
C62 C63 C64 N53 -178.4(12) . .
C62 C63 C64 C65 7.1(18) . .
C62 C63 C87 C88 -49.6(17) . .
C62 C63 C87 C90 126.6(14) . .
C63 C64 C65 C66 -4.4(18) . .
C63 C64 C65 C70 171.7(11) . .
C63 C87 C88 Br55 -5.9(16) . .
C63 C87 C88 S53 178.0(8) . .
C63 C87 C90 C89 -176.8(10) . .
C64 N53 C72 C76 -176.1(12) . .
C64 N53 C72 N54 4(2) . .
C64 C63 C87 C88 127.5(13) . .
C64 C63 C87 C90 -56.3(16) . .
C64 C65 C66 C61 -2.1(19) . .
C64 C65 C66 C67 176.7(11) . .
C64 C65 C70 N54 6.0(18) . .
C64 C65 C70 C69 -173.2(11) . .
C65 C66 C67 C60 176.9(11) . .
C65 C66 C67 C68 -5.6(17) . .
C66 C61 C62 C63 -3.4(19) . .
C66 C65 C70 N54 -177.9(12) . .
C66 C65 C70 C69 2.9(18) . .
C66 C67 C68 C69 7.1(18) . .
C67 C68 C69 C70 -3.4(18) . .
C67 C68 C69 C91 179.4(11) . .
C68 C69 C70 N54 179.2(11) . .
C68 C69 C70 C65 -1.7(17) . .
C68 C69 C91 C92 -32.9(18) . .
C68 C69 C91 C94 147.8(12) . .
C69 C91 C92 Br57 -4.2(18) . .
C69 C91 C92 S54 180.0(9) . .
C69 C91 C94 C93 179.5(12) . .
C70 N54 C72 C76 179.2(12) . .
C70 N54 C72 N53 -1(2) . .
C70 C65 C66 C61 -178.0(11) . .
C70 C65 C66 C67 0.9(19) . .
C70 C69 C91 C92 149.9(12) . .
C70 C69 C91 C94 -29.4(18) . .
C71 C73 C74 C75 -51.6(14) . .
C71 C73 C74 F53 -175.1(9) . .
C71 C73 C74 F54 71.3(12) . .
C71 N51 C51 C52 -177.1(11) . .
C71 N51 C51 C56 1.3(18) . .
C71 N52 C57 C56 0.7(17) . .
C71 N52 C57 C58 -178.5(11) . .
C72 C76 C77 C78 167.1(14) . .
C72 C76 C77 F60 42.4(16) . .
C72 C76 C77 F61 -72.0(14) . .
C72 N53 C64 C63 -176.2(12) . .
C72 N53 C64 C65 -1.9(19) . .
C72 N54 C70 C65 -4.3(19) . .
C72 N54 C70 C69 174.8(12) . .
C79 C52 C53 C54 -175.1(12) . .
C80 S51 C81 Br52 177.2(8) . .
C80 S51 C81 C82 -1.0(11) . .
C80 C79 C82 C81 0.9(16) . .
C81 S51 C80 Br51 178.9(9) . .
C81 S51 C80 C79 1.5(11) . .
C82 C79 C80 Br51 -178.6(10) . .
C82 C79 C80 S51 -1.6(14) . .
C83 C58 C59 C60 -179.7(11) . .
C84 S52 C85 Br54 175.2(8) . .
C84 S52 C85 C86 -0.7(10) . .
C84 C83 C86 C85 -1.1(15) . .
C85 S52 C84 Br53 178.9(7) . .
C85 S52 C84 C83 0.1(9) . .
C86 C83 C84 Br53 -178.1(8) . .
C86 C83 C84 S52 0.5(12) . .
C87 C63 C64 N53 4.5(18) . .
C87 C63 C64 C65 -170.0(11) . .
C88 S53 C89 Br56 -178.0(7) . .
C88 S53 C89 C90 1.5(9) . .
C88 C87 C90 C89 -0.3(14) . .
C89 S53 C88 Br55 -178.1(7) . .
C89 S53 C88 C87 -1.6(9) . .
C90 C87 C88 Br55 177.5(8) . .
C90 C87 C88 S53 1.4(13) . .
C91 C69 C70 N54 -3.6(18) . .
C91 C69 C70 C65 175.6(11) . .
C92 S54 C93 Br58 173.8(8) . .
C92 S54 C93 C94 -0.7(10) . .
C92 C91 C94 C93 0.1(15) . .
C93 S54 C92 Br57 -175.5(7) . .
C93 S54 C92 C91 0.8(10) . .
C94 C91 C92 Br57 175.1(9) . .
C94 C91 C92 S54 -0.7(13) . .
C102 Cl22 C102 Cl21 111(3) 2_676 .
C102 Cl22 C102 Cl22 0.002(3) 2_676 2_676
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
4.0129 -9.9942 4.9994 0.0173 0.2534 0.9957
-4.0129 9.9942 -4.9994 -0.0173 -0.2534 -0.9957
-4.0025 -5.0017 -7.0018 0.2419 1.0270 0.0261
4.0025 5.0017 7.0018 -0.2419 -1.0270 -0.0261
-9.0063 -0.9977 8.9950 1.0161 0.1117 -0.0405
9.0063 0.9977 -8.9950 -1.0161 -0.1117 0.0405
