#------------------------------------------------------------------------------
#$Date: 2022-02-12 00:54:47 +0200 (Sat, 12 Feb 2022) $
#$Revision: 272934 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/97/7129705.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_7129705
loop_
_publ_author_name
'Kinoshita, Tomokazu'
'Fujise, Kei'
'Tsurumaki, Eiji'
'Toyota, Shinji'
'Fukuhara, Gaku'
_publ_section_title
;
 Pressure-induced ratiometric signalling chemosensor. A case of helical
 anthracenes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00428C
_journal_year                    2022
_chemical_formula_moiety         '2(C54 H30), 0.25(C H Cl3)'
_chemical_formula_sum            'C108.25 H60.25 Cl0.75'
_chemical_formula_weight         1387.40
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-20 deposited with the CCDC.	2022-02-11 downloaded from the CCDC.
;
_cell_angle_alpha                91.2040(10)
_cell_angle_beta                 99.3180(10)
_cell_angle_gamma                106.0350(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8813(2)
_cell_length_b                   14.78750(10)
_cell_length_c                   19.0100(2)
_cell_measurement_reflns_used    22628
_cell_measurement_temperature    123
_cell_measurement_theta_max      76.3340
_cell_measurement_theta_min      3.6140
_cell_volume                     3426.00(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.37a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  44.00   0.50    0.58    --  -38.95  19.00  60.00  136
  2  ω    -24.00  43.00   0.50    0.58    --  -38.95  19.00 120.00  134
  3  ω    -39.00  41.00   0.50    0.58    --  -38.95  37.00   0.00  160
  4  ω    -15.00  11.00   0.50    0.58    --  -38.95  19.00-120.00   52
  5  ω    -24.00  43.00   0.50    0.58    --  -38.95  19.00 -90.00  134
  6  ω    -40.00  40.00   0.50    0.58    --  -38.95  37.00-180.00  160
  7  ω     66.00  98.00   0.50    0.58    --   38.95 145.00-116.00   64
  8  ω     86.00 130.00   0.50    2.32    --  113.00  45.00-120.00   88
  9  ω    137.00 175.00   0.50    2.32    --  113.00  45.00-120.00   76
 10  ω    114.00 178.00   0.50    2.32    --  113.00  61.00  30.00  128
 11  ω    142.00 172.00   0.50    2.32    --  113.00  30.00  90.00   60
 12  ω    129.00 155.00   0.50    2.32    --  113.00 126.00  75.00   52
 13  ω     88.00 114.00   0.50    2.32    --  113.00 126.00  75.00   52
 14  ω     95.00 141.00   0.50    2.32    --  113.00 111.00 120.00   92
 15  ω     84.00 174.00   0.50    2.32    --  113.00  30.00  30.00  180
 16  ω     80.00 135.00   0.50    2.32    --  113.00  30.00  90.00  110
 17  ω     55.00 106.00   0.50    2.32    --  113.00 -77.00 150.00  102
 18  ω     83.00 108.00   0.50    2.32    --  113.00-111.00  90.00   50
 19  ω     83.00 108.00   0.50    2.32    --  113.00 -77.00  90.00   50
 20  ω     72.00 103.00   0.50    2.32    --  113.00 -94.00  90.00   62
 21  ω     69.00 112.00   0.50    2.32    --  113.00-126.00  -1.00   86
 22  ω     82.00 108.00   0.50    2.32    --  113.00-111.00 -60.00   52
 23  ω     69.00 103.00   0.50    2.32    --  113.00 -94.00 -60.00   68
 24  ω     66.00 105.00   0.50    2.32    --  113.00-111.00-120.00   78
 25  ω    102.00 127.00   0.50    2.32    --  113.00-145.00-169.00   50
 26  ω     73.00 108.00   0.50    2.32    --  113.00-111.00-180.00   70
 27  ω     59.00  99.00   0.50    2.32    --  113.00 -77.00-120.00   80
 28  ω     45.00 104.00   0.50    2.32    --  113.00-111.00 -90.00  118
 29  ω     58.00  85.00   0.50    2.32    --  113.00 -94.00   0.00   54
 30  ω     54.00 103.00   0.50    2.32    --  113.00 -94.00  60.00   98
 31  ω     46.00  72.00   0.50    2.32    --  113.00 -61.00  60.00   52
 32  ω     45.00  91.00   0.50    2.32    --  113.00 -94.00  30.00   92
 33  ω     40.00  68.00   0.50    2.32    --  113.00-111.00  90.00   56
 34  ω     44.00  69.00   0.50    2.32    --  113.00 -61.00 150.00   50
 35  ω     43.00  68.00   0.50    2.32    --  113.00 -94.00  90.00   50
 36  ω     33.00 108.00   0.50    2.32    --  113.00-111.00 150.00  150
 37  ω     33.00 108.00   0.50    2.32    --  113.00-111.00  60.00  150
 38  ω     38.00  71.00   0.50    2.32    --  113.00 -61.00 -60.00   66
 39  ω     38.00  70.00   0.50    2.32    --  113.00 -61.00 -90.00   64
 40  ω     44.00  72.00   0.50    2.32    --  113.00 -61.00-150.00   56
 41  ω     52.00  80.00   0.50    2.32    --  113.00 -77.00-180.00   56
 42  ω     37.00  62.00   0.50    2.32    --  113.00-111.00-120.00   50
 43  ω     34.00  70.00   0.50    2.32    --  113.00-111.00-180.00   72
 44  ω     72.00 109.00   0.50    0.58    --   38.95-145.00-169.00   74
 45  ω     18.00  99.00   0.50    0.58    --   38.95-126.00  -1.00  162
 46  ω     36.00 105.00   0.50    2.32    --  113.00-111.00   0.00  138
 47  ω     -9.00  21.00   0.50    0.58    --   38.95 -19.00-120.00   60
 48  ω     84.00 167.00   0.50    2.32    --  113.00  45.00-180.00  166
 49  ω     84.00 177.00   0.50    2.32    --  113.00  45.00 -60.00  186
 50  ω     84.00 140.00   0.50    2.32    --  113.00 178.00   0.00  112
 51  ω     79.00 146.00   0.50    2.32    --  113.00 145.00-116.00  134
 52  ω     50.00 104.00   0.50    2.32    --  113.00 178.00  90.00  108
 53  ω     47.00  72.00   0.50    2.32    --  113.00 178.00   0.00   50
 54  ω    -74.00 -45.00   0.50    0.58    --  -38.95 126.00  75.00   58
 55  ω    -92.00 -67.00   0.50    2.32    -- -102.00 126.00  75.00   50
 56  ω    -64.00 -38.00   0.50    2.32    -- -102.00 136.00  20.52   52
 57  ω   -100.00 -75.00   0.50    0.58    --  -38.95 145.00-116.00   50
 58  ω    -49.00 -24.00   0.50    2.32    -- -102.00  45.00  60.00   50
 59  ω    -48.00 -23.00   0.50    2.32    -- -102.00  45.00  90.00   50
 60  ω    -49.00 -24.00   0.50    2.32    -- -102.00  45.00 -60.00   50
 61  ω    -49.00 -24.00   0.50    2.32    -- -102.00  45.00 -90.00   50
 62  ω    -48.00 -23.00   0.50    2.32    -- -102.00  45.00-150.00   50
 63  ω    -57.00 -31.00   0.50    2.32    -- -102.00 111.00-180.00   52
 64  ω   -100.00 -75.00   0.50    2.32    -- -102.00 145.00-116.00   50
 65  ω   -108.00 -82.00   0.50    2.32    -- -102.00 111.00-180.00   52
 66  ω   -149.00-124.00   0.50    2.32    -- -102.00-126.00  -1.00   50
 67  ω    -88.00 -63.00   0.50    0.58    --  -38.95-145.00-169.00   50
 68  ω   -139.00-114.00   0.50    2.32    -- -102.00-145.00-169.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0580864000
_diffrn_orient_matrix_UB_12      -0.0109747000
_diffrn_orient_matrix_UB_13      0.0653777000
_diffrn_orient_matrix_UB_21      0.1117792000
_diffrn_orient_matrix_UB_22      0.0382903000
_diffrn_orient_matrix_UB_23      0.0497112000
_diffrn_orient_matrix_UB_31      -0.0101443000
_diffrn_orient_matrix_UB_32      0.1010948000
_diffrn_orient_matrix_UB_33      -0.0055984000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_unetI/netI     0.0221
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50732
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.500
_diffrn_reflns_theta_min         3.967
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.37a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       prism
_exptl_crystal_F_000             1445
_exptl_crystal_recrystallization_method 'recrystallization from chloroform'
_exptl_crystal_size_max          0.143
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.051
_refine_diff_density_max         2.191
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         13945
_refine_ls_number_restraints     822
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0542
_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)+(0.0656P)²+2.0461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12727
_reflns_number_total             13945
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc00428c2.cif
_cod_data_source_block           kf190708
_cod_database_code               7129705
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         C46H24
_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.
;
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(Cl4C) \\sim Ueq, Uanis(C1C) \\sim Ueq, Uanis(Cl3C) \\sim Ueq, Uanis(Cl2C)
\\sim Ueq, : with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Fixed Sof: Cl4C(0.25) Cl3C(0.25) Cl2C(0.25) C1C(0.25) H1C(0.25)
4.a Ternary CH refined with riding coordinates:
 C1C(H1C)
4.b Aromatic/amide H refined with riding coordinates:
 C1B(H1B), C51B(H51B), C5B(H5B), C1A(H1A), C5A(H5A), C9B(H9B), C10B(H10B),
 C14B(H14B), C12B(H12B), C34A(H34A), C39B(H39B), C38B(H38B), C36A(H36A),
 C15B(H15B), C47B(H47B), C17B(H17B), C11B(H11B), C9A(H9A), C10A(H10A),
 C17A(H17A), C36B(H36B), C33A(H33A), C18A(H18A), C41B(H41B), C15A(H15A),
 C14A(H14A), C34B(H34B), C42B(H42B), C33B(H33B), C44B(H44B), C31A(H31A),
 C12A(H12A), C28B(H28B), C20A(H20A), C45B(H45B), C46B(H46B), C18B(H18B),
 C31B(H31B), C11A(H11A), C30A(H30A), C28A(H28A), C30B(H30B), C20B(H20B),
 C38A(H38A), C39A(H39A), C42A(H42A), C26A(H26A), C22A(H22A), C26B(H26B),
 C25B(H25B), C41A(H41A), C46A(H46A), C25A(H25A), C23A(H23A), C23B(H23B),
 C22B(H22B), C44A(H44A), C45A(H45A)
;
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.243
_oxdiff_exptl_absorpt_empirical_full_min 0.853
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
C8B C 0.23454(13) -0.20153(11) 0.14184(8) 0.0254(3) Uani 1 1 d . U . . .
C50A C 0.53224(13) 0.42974(11) 0.34623(9) 0.0270(3) Uani 1 1 d . U . . .
C50B C 0.13322(14) 0.12456(10) 0.10275(8) 0.0270(3) Uani 1 1 d . U . . .
C49B C 0.01690(13) 0.11398(10) 0.10452(9) 0.0275(3) Uani 1 1 d . U . . .
C52B C 0.32700(13) 0.15057(10) 0.15970(9) 0.0267(3) Uani 1 1 d . U . . .
C6B C 0.08732(13) -0.20413(11) 0.22009(9) 0.0272(3) Uani 1 1 d . U . . .
C1B C 0.29571(13) 0.06969(11) 0.30390(8) 0.0255(3) Uani 1 1 d . U . . .
H1B H 0.242471 0.040378 0.263371 0.031 Uiso 1 1 calc R . . . .
C51A C 0.47205(13) 0.41060(11) 0.27665(8) 0.0253(3) Uani 1 1 d . U . . .
C7B C 0.12991(13) -0.24382(11) 0.16367(8) 0.0263(3) Uani 1 1 d . U . . .
C51B C 0.21660(13) 0.14255(10) 0.16304(8) 0.0256(3) Uani 1 1 d . U . . .
H51B H 0.197415 0.149697 0.208606 0.031 Uiso 1 1 calc R . . . .
C13B C 0.27753(14) -0.25719(11) 0.09807(8) 0.0291(3) Uani 1 1 d . U . . .
C52A C 0.51865(13) 0.43321(10) 0.21508(8) 0.0263(3) Uani 1 1 d . U . . .
C5B C 0.15127(13) -0.13252(11) 0.27146(8) 0.0264(3) Uani 1 1 d . U . . .
H5B H 0.225432 -0.103853 0.267109 0.032 Uiso 1 1 calc R . . . .
C53B C 0.41213(13) 0.16330(10) 0.22237(9) 0.0279(3) Uani 1 1 d . U . . .
C1A C 0.28403(14) 0.44609(11) 0.17598(9) 0.0289(3) Uani 1 1 d . U . . .
H1A H 0.325784 0.478729 0.219508 0.035 Uiso 1 1 calc R . . . .
C35B C 0.35820(15) 0.15149(11) 0.09076(9) 0.0315(4) Uani 1 1 d . U . . .
C5A C 0.26100(13) 0.61454(11) 0.26403(9) 0.0289(3) Uani 1 1 d . U . . .
H5A H 0.297852 0.610024 0.225229 0.035 Uiso 1 1 calc R . . . .
C9B C 0.29477(13) -0.10516(11) 0.15617(8) 0.0259(3) Uani 1 1 d . U . . .
H9B H 0.266121 -0.064794 0.182037 0.031 Uiso 1 1 calc R . . . .
C6A C 0.30706(13) 0.69113(11) 0.31509(9) 0.0289(3) Uani 1 1 d . U . . .
C35A C 0.63540(14) 0.46505(11) 0.22333(9) 0.0297(3) Uani 1 1 d . U . . .
C53A C 0.45468(14) 0.41942(10) 0.14328(9) 0.0290(3) Uani 1 1 d . U . . .
C8A C 0.48752(14) 0.76405(11) 0.26711(9) 0.0295(3) Uani 1 1 d . U . . .
C10B C 0.39311(14) -0.06834(11) 0.13387(9) 0.0292(3) Uani 1 1 d . U . . .
H10B H 0.431233 -0.003462 0.144662 0.035 Uiso 1 1 calc R . . . .
C54B C 0.39072(13) 0.13708(11) 0.29303(9) 0.0276(3) Uani 1 1 d . U . . .
C49A C 0.48631(14) 0.40393(11) 0.41127(9) 0.0298(3) Uani 1 1 d . U . . .
C43B C -0.14113(14) 0.11279(11) 0.16476(10) 0.0319(3) Uani 1 1 d . U . . .
C16B C 0.06483(14) -0.33082(11) 0.12830(9) 0.0308(3) Uani 1 1 d . U . . .
C54A C 0.33861(14) 0.41242(11) 0.12808(9) 0.0295(3) Uani 1 1 d . U . . .
C2B C 0.27536(14) 0.04338(11) 0.37164(8) 0.0289(3) Uani 1 1 d . U . . .
C40B C -0.05287(15) 0.11299(11) 0.03911(9) 0.0318(4) Uani 1 1 d . U . . .
C48B C -0.03230(13) 0.10425(11) 0.16878(9) 0.0277(3) Uani 1 1 d . U . . .
C3B C 0.17859(15) -0.02840(12) 0.38319(9) 0.0315(3) Uani 1 1 d . U . . .
C19A C 0.24667(14) 0.69810(12) 0.37134(9) 0.0329(4) Uani 1 1 d . U . . .
C4B C 0.11134(14) -0.10108(11) 0.32891(9) 0.0303(3) Uani 1 1 d . U . . .
C16A C 0.42535(14) 0.85102(12) 0.35486(9) 0.0322(4) Uani 1 1 d . U . . .
C37A C 0.64872(14) 0.47177(12) 0.35287(9) 0.0310(3) Uani 1 1 d . U . . .
C14B C 0.21319(16) -0.35000(12) 0.07186(9) 0.0339(4) Uani 1 1 d . U . . .
H14B H 0.243774 -0.388942 0.046104 0.041 Uiso 1 1 calc R . . . .
C12B C 0.37976(15) -0.21792(12) 0.07753(9) 0.0332(4) Uani 1 1 d . U . . .
H12B H 0.409253 -0.256531 0.050623 0.040 Uiso 1 1 calc R . . . .
C7A C 0.40653(14) 0.76739(11) 0.31130(9) 0.0288(3) Uani 1 1 d . U . . .
C27B C 0.35148(16) 0.09564(12) 0.43231(9) 0.0355(4) Uani 1 1 d . U . . .
C19B C -0.02412(14) -0.24696(12) 0.22871(10) 0.0343(4) Uani 1 1 d . U . . .
C34A C 0.68663(15) 0.46688(12) 0.16163(10) 0.0352(4) Uani 1 1 d . U . . .
H34A H 0.764307 0.487923 0.166788 0.042 Uiso 1 1 calc R . . . .
C3A C 0.11313(14) 0.46678(11) 0.21290(10) 0.0338(4) Uani 1 1 d . U . . .
C39B C -0.01478(17) 0.11178(12) -0.02774(9) 0.0368(4) Uani 1 1 d . U . . .
H39B H -0.064146 0.109990 -0.071021 0.044 Uiso 1 1 calc R . . . .
C38B C 0.08885(17) 0.11311(12) -0.03033(9) 0.0363(4) Uani 1 1 d . U . . .
H38B H 0.110862 0.108419 -0.075283 0.044 Uiso 1 1 calc R . . . .
C32A C 0.50822(16) 0.41496(11) 0.08514(9) 0.0337(4) Uani 1 1 d . U . . .
C36A C 0.69633(14) 0.48715(12) 0.29192(10) 0.0323(4) Uani 1 1 d . U . . .
H36A H 0.773489 0.513810 0.297383 0.039 Uiso 1 1 calc R . . . .
C37B C 0.16693(15) 0.12156(11) 0.03421(9) 0.0306(3) Uani 1 1 d . U . . .
C15B C 0.10916(15) -0.38303(12) 0.08332(9) 0.0344(4) Uani 1 1 d . U . . .
H15B H 0.064672 -0.442186 0.060982 0.041 Uiso 1 1 calc R . . . .
C47B C 0.01598(14) 0.08065(12) 0.23559(9) 0.0321(3) Uani 1 1 d . U . . .
H47B H 0.083509 0.065377 0.239117 0.039 Uiso 1 1 calc R . . . .
C17B C -0.04666(15) -0.36919(12) 0.13740(10) 0.0368(4) Uani 1 1 d . U . . .
H17B H -0.090279 -0.425672 0.110642 0.044 Uiso 1 1 calc R . . . .
C48A C 0.37014(15) 0.36745(12) 0.41403(9) 0.0330(4) Uani 1 1 d . U . . .
C11B C 0.43790(14) -0.12564(12) 0.09525(9) 0.0331(4) Uani 1 1 d . U . . .
H11B H 0.507477 -0.100727 0.081637 0.040 Uiso 1 1 calc R . . . .
C9A C 0.49857(14) 0.68030(11) 0.23530(9) 0.0320(3) Uani 1 1 d . U . . .
H9A H 0.450527 0.621408 0.243256 0.038 Uiso 1 1 calc R . . . .
C13A C 0.56859(14) 0.84949(12) 0.25836(9) 0.0332(4) Uani 1 1 d . U . . .
C2A C 0.17092(14) 0.43403(11) 0.16288(10) 0.0326(4) Uani 1 1 d . U . . .
C10A C 0.57602(15) 0.68140(12) 0.19356(10) 0.0366(4) Uani 1 1 d . U . . .
H10A H 0.579387 0.623814 0.172262 0.044 Uiso 1 1 calc R . . . .
C17A C 0.36438(15) 0.85354(12) 0.41117(9) 0.0354(4) Uani 1 1 d . U . . .
H17A H 0.382682 0.908996 0.442140 0.043 Uiso 1 1 calc R . . . .
C36B C 0.27655(16) 0.13504(11) 0.03046(9) 0.0338(4) Uani 1 1 d . U . . .
H36B H 0.296910 0.132978 -0.015264 0.041 Uiso 1 1 calc R . . . .
C40A C 0.56102(16) 0.41310(13) 0.47571(9) 0.0364(4) Uani 1 1 d . U . . .
C29B C 0.47508(14) 0.17371(12) 0.35383(10) 0.0339(4) Uani 1 1 d . U . . .
C32B C 0.52205(14) 0.20021(11) 0.21430(11) 0.0346(4) Uani 1 1 d . U . . .
C29A C 0.27714(17) 0.37551(11) 0.05853(9) 0.0364(4) Uani 1 1 d . U . . .
C4A C 0.16316(14) 0.54415(12) 0.26734(10) 0.0321(4) Uani 1 1 d . U . . .
C33A C 0.62506(17) 0.43882(12) 0.09609(10) 0.0377(4) Uani 1 1 d . U . . .
H33A H 0.660432 0.434926 0.056451 0.045 Uiso 1 1 calc R . . . .
C18A C 0.28198(15) 0.77923(13) 0.42110(10) 0.0367(4) Uani 1 1 d . U . . .
H18A H 0.246912 0.780390 0.461262 0.044 Uiso 1 1 calc R . . . .
C41B C -0.16426(15) 0.11237(12) 0.03678(10) 0.0373(4) Uani 1 1 d . U . . .
H41B H -0.210299 0.109066 -0.008174 0.045 Uiso 1 1 calc R . . . .
C15A C 0.50655(15) 0.93463(12) 0.34431(10) 0.0359(4) Uani 1 1 d . U . . .
H15A H 0.514489 0.991175 0.371946 0.043 Uiso 1 1 calc R . . . .
C21A C 0.10437(14) 0.55439(13) 0.32331(11) 0.0369(4) Uani 1 1 d . U . . .
C21B C 0.00295(16) -0.15018(13) 0.33890(11) 0.0394(4) Uani 1 1 d . U . . .
C14A C 0.57228(15) 0.93512(12) 0.29594(10) 0.0373(4) Uani 1 1 d . U . . .
H14A H 0.621411 0.992827 0.286790 0.045 Uiso 1 1 calc R . . . .
C34B C 0.47208(16) 0.17758(12) 0.08529(11) 0.0381(4) Uani 1 1 d . U . . .
H34B H 0.493076 0.174827 0.039812 0.046 Uiso 1 1 calc R . . . .
C42B C -0.20540(15) 0.11640(12) 0.09723(11) 0.0375(4) Uani 1 1 d . U . . .
H42B H -0.277749 0.121666 0.094679 0.045 Uiso 1 1 calc R . . . .
C33B C 0.54990(15) 0.20608(12) 0.14437(11) 0.0387(4) Uani 1 1 d . U . . .
H33B H 0.624518 0.230475 0.139355 0.046 Uiso 1 1 calc R . . . .
C44B C -0.18641(14) 0.11322(12) 0.22756(11) 0.0375(4) Uani 1 1 d . U . . .
H44B H -0.256532 0.123531 0.224673 0.045 Uiso 1 1 calc R . . . .
C47A C 0.28308(15) 0.37381(13) 0.36011(10) 0.0366(4) Uani 1 1 d . U . . .
C31A C 0.44531(19) 0.38582(12) 0.01472(9) 0.0411(4) Uani 1 1 d . U . . .
H31A H 0.482395 0.383424 -0.024295 0.049 Uiso 1 1 calc R . . . .
C12A C 0.64742(15) 0.84866(13) 0.21500(11) 0.0386(4) Uani 1 1 d . U . . .
H12A H 0.699396 0.906203 0.208667 0.046 Uiso 1 1 calc R . . . .
C27A C 0.10810(16) 0.37815(11) 0.09931(10) 0.0380(4) Uani 1 1 d . U . . .
C28B C 0.45063(16) 0.15609(13) 0.42171(10) 0.0385(4) Uani 1 1 d . U . . .
H28B H 0.503425 0.186363 0.462174 0.046 Uiso 1 1 calc R . . . .
C20A C 0.14884(15) 0.63017(13) 0.37408(10) 0.0376(4) Uani 1 1 d . U . . .
H20A H 0.110751 0.635589 0.412065 0.045 Uiso 1 1 calc R . . . .
C24A C 0.00087(15) 0.41990(12) 0.20862(12) 0.0420(5) Uani 1 1 d . U . . .
C45B C -0.13187(16) 0.09917(14) 0.29243(11) 0.0400(4) Uani 1 1 d . U . . .
H45B H -0.161676 0.102994 0.334581 0.048 Uiso 1 1 calc R . . . .
C46B C -0.03140(15) 0.07905(14) 0.29562(10) 0.0375(4) Uani 1 1 d . U . . .
H46B H 0.004516 0.064131 0.339661 0.045 Uiso 1 1 calc R . . . .
C18B C -0.09067(15) -0.32676(12) 0.18308(11) 0.0393(4) Uani 1 1 d . U . . .
H18B H -0.166581 -0.349999 0.185050 0.047 Uiso 1 1 calc R . . . .
C31B C 0.60603(14) 0.23113(12) 0.27619(12) 0.0405(4) Uani 1 1 d . U . . .
H31B H 0.679855 0.257335 0.270046 0.049 Uiso 1 1 calc R . . . .
C11A C 0.65058(16) 0.76662(13) 0.18183(11) 0.0396(4) Uani 1 1 d . U . . .
H11A H 0.702391 0.767320 0.151367 0.047 Uiso 1 1 calc R . . . .
C30A C 0.33487(19) 0.36184(12) 0.00288(9) 0.0414(4) Uani 1 1 d . U . . .
H30A H 0.294998 0.335604 -0.042889 0.050 Uiso 1 1 calc R . . . .
C28A C 0.16333(17) 0.35569(12) 0.04752(10) 0.0405(4) Uani 1 1 d . U . . .
H28A H 0.122026 0.325755 0.003042 0.049 Uiso 1 1 calc R . . . .
C30B C 0.58296(15) 0.22398(12) 0.34273(12) 0.0410(4) Uani 1 1 d . U . . .
H30B H 0.638285 0.252302 0.382512 0.049 Uiso 1 1 calc R . . . .
C20B C -0.06298(16) -0.21856(13) 0.28697(12) 0.0424(4) Uani 1 1 d . U . . .
H20B H -0.137162 -0.246862 0.291465 0.051 Uiso 1 1 calc R . . . .
C43A C 0.33863(18) 0.32612(14) 0.47739(11) 0.0422(4) Uani 1 1 d . U . . .
C38A C 0.71767(15) 0.48829(14) 0.42158(10) 0.0386(4) Uani 1 1 d . U . . .
H38A H 0.793351 0.521000 0.426051 0.046 Uiso 1 1 calc R . . . .
C39A C 0.67546(17) 0.45757(15) 0.47988(10) 0.0422(4) Uani 1 1 d . U . . .
H39A H 0.722865 0.465662 0.524791 0.051 Uiso 1 1 calc R . . . .
C42A C 0.4189(2) 0.33291(15) 0.53974(10) 0.0492(5) Uani 1 1 d . U . . .
H42A H 0.397588 0.305230 0.581718 0.059 Uiso 1 1 calc R . . . .
C24B C 0.14814(18) -0.02820(13) 0.45098(10) 0.0410(4) Uani 1 1 d . U . . .
C26A C -0.00870(16) 0.34498(12) 0.09244(12) 0.0467(5) Uani 1 1 d . U . . .
H26A H -0.051330 0.312195 0.049194 0.056 Uiso 1 1 calc R . . . .
C22A C -0.00341(16) 0.49283(14) 0.32283(13) 0.0473(5) Uani 1 1 d . U . . .
H22A H -0.039037 0.495159 0.362570 0.057 Uiso 1 1 calc R . . . .
C26B C 0.3225(2) 0.08430(15) 0.50168(10) 0.0452(5) Uani 1 1 d . U . . .
H26B H 0.373387 0.116436 0.542391 0.054 Uiso 1 1 calc R . . . .
C25B C 0.2241(2) 0.02864(15) 0.50986(10) 0.0487(5) Uani 1 1 d . U . . .
H25B H 0.203978 0.026757 0.555861 0.058 Uiso 1 1 calc R . . . .
C41A C 0.5244(2) 0.37812(15) 0.53951(10) 0.0451(5) Uani 1 1 d . U . . .
H41A H 0.575900 0.387111 0.582706 0.054 Uiso 1 1 calc R . . . .
C46A C 0.17498(18) 0.33297(16) 0.36430(13) 0.0502(5) Uani 1 1 d . U . . .
H46A H 0.119110 0.337200 0.326283 0.060 Uiso 1 1 calc R . . . .
C25A C -0.05846(16) 0.35978(13) 0.14648(13) 0.0478(5) Uani 1 1 d . U . . .
H25A H -0.134602 0.329845 0.143583 0.057 Uiso 1 1 calc R . . . .
C23A C -0.05425(15) 0.43165(14) 0.26603(14) 0.0487(5) Uani 1 1 d . U . . .
H23A H -0.128293 0.395601 0.264167 0.058 Uiso 1 1 calc R . . . .
C23B C 0.0421(2) -0.08349(15) 0.46068(12) 0.0541(6) Uani 1 1 d . U . . .
H23B H 0.022156 -0.082987 0.506619 0.065 Uiso 1 1 calc R . . . .
C22B C -0.0300(2) -0.13631(15) 0.40582(13) 0.0551(6) Uani 1 1 d . U . . .
H22B H -0.103635 -0.164718 0.411541 0.066 Uiso 1 1 calc R . . . .
C44A C 0.2269(2) 0.28401(17) 0.47974(14) 0.0585(6) Uani 1 1 d . U . . .
H44A H 0.207492 0.254059 0.521362 0.070 Uiso 1 1 calc R . . . .
C45A C 0.1464(2) 0.28494(18) 0.42447(16) 0.0622(7) Uani 1 1 d . U . . .
H45A H 0.071962 0.253651 0.426352 0.075 Uiso 1 1 calc R . . . .
Cl4C Cl 0.000000 0.500000 0.500000 0.376(6) Uani 0.5 2 d S TU P . .
Cl3C Cl -0.1202(9) 0.3214(7) 0.4196(7) 0.268(5) Uani 0.25 1 d . U . . .
Cl2C Cl 0.0278(14) 0.3151(12) 0.5345(9) 0.366(8) Uani 0.25 1 d . U . . .
C1C C 0.0007(12) 0.3869(9) 0.4761(9) 0.090(4) Uani 0.25 1 d . U . . .
H1C H 0.059285 0.395364 0.446061 0.108 Uiso 0.25 1 calc R U . . .
H51A H 0.3947(15) 0.3747(13) 0.2686(9) 0.024(4) Uiso 1 1 d . . . . .
H47A H 0.2998(18) 0.4112(16) 0.3206(12) 0.041(6) Uiso 1 1 d . . . . .
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 -8 0.0571
-5 8 -4 0.0519
5 1 8 0.0532
4 -9 3 0.0493
-6 8 0 0.0552
8 1 -3 0.0380
6 -8 0 0.0569
-8 -1 3 0.0133
0 0 -12 0.0686
-1 1 12 0.0418
3 -9 -5 0.0620
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
C13B C8B C7B 119.10(14) . . ?
C9B C8B C7B 124.33(14) . . ?
C9B C8B C13B 116.37(14) . . ?
C51A C50A C49A 124.72(15) . . ?
C51A C50A C37A 116.52(15) . . ?
C37A C50A C49A 118.61(15) . . ?
C51B C50B C49B 124.93(14) . . ?
C51B C50B C37B 116.51(15) . . ?
C37B C50B C49B 118.47(15) . . ?
C40B C49B C50B 117.68(15) . . ?
C40B C49B C48B 117.23(15) . . ?
C48B C49B C50B 125.09(14) . . ?
C51B C52B C53B 123.60(14) . . ?
C51B C52B C35B 118.08(15) . . ?
C35B C52B C53B 118.22(15) . . ?
C5B C6B C7B 124.16(15) . . ?
C5B C6B C19B 116.97(15) . . ?
C19B C6B C7B 118.54(15) . . ?
C54B C1B H1B 118.5 . . ?
C54B C1B C2B 123.03(15) . . ?
C2B C1B H1B 118.5 . . ?
C50A C51A C52A 123.65(15) . . ?
C50A C51A H51A 120.1(11) . . ?
C52A C51A H51A 116.0(11) . . ?
C8B C7B C6B 125.13(14) . . ?
C16B C7B C8B 117.40(15) . . ?
C16B C7B C6B 117.46(15) . . ?
C50B C51B C52B 123.58(15) . . ?
C50B C51B H51B 118.2 . . ?
C52B C51B H51B 118.2 . . ?
C14B C13B C8B 119.61(15) . . ?
C12B C13B C8B 119.87(15) . . ?
C12B C13B C14B 120.40(15) . . ?
C51A C52A C35A 117.94(15) . . ?
C51A C52A C53A 123.42(15) . . ?
C35A C52A C53A 118.49(15) . . ?
C6B C5B H5B 118.3 . . ?
C4B C5B C6B 123.36(15) . . ?
C4B C5B H5B 118.3 . . ?
C52B C53B C54B 123.83(14) . . ?
C32B C53B C52B 118.52(16) . . ?
C32B C53B C54B 117.62(16) . . ?
C54A C1A H1A 118.4 . . ?
C54A C1A C2A 123.10(15) . . ?
C2A C1A H1A 118.4 . . ?
C52B C35B C34B 119.58(17) . . ?
C36B C35B C52B 118.57(15) . . ?
C36B C35B C34B 121.60(16) . . ?
C6A C5A H5A 118.3 . . ?
C6A C5A C4A 123.43(16) . . ?
C4A C5A H5A 118.3 . . ?
C8B C9B H9B 118.9 . . ?
C10B C9B C8B 122.12(15) . . ?
C10B C9B H9B 118.9 . . ?
C5A C6A C19A 116.83(15) . . ?
C5A C6A C7A 124.44(16) . . ?
C19A C6A C7A 118.52(15) . . ?
C52A C35A C34A 119.41(16) . . ?
C36A C35A C52A 118.59(15) . . ?
C36A C35A C34A 121.84(16) . . ?
C54A C53A C52A 123.59(15) . . ?
C32A C53A C52A 118.55(16) . . ?
C32A C53A C54A 117.83(15) . . ?
C9A C8A C7A 124.79(15) . . ?
C9A C8A C13A 115.98(16) . . ?
C13A C8A C7A 119.05(15) . . ?
C9B C10B H10B 119.7 . . ?
C9B C10B C11B 120.63(15) . . ?
C11B C10B H10B 119.7 . . ?
C1B C54B C53B 122.80(14) . . ?
C1B C54B C29B 117.83(16) . . ?
C29B C54B C53B 119.01(15) . . ?
C48A C49A C50A 125.15(15) . . ?
C40A C49A C50A 117.28(16) . . ?
C40A C49A C48A 117.55(16) . . ?
C42B C43B C48B 119.98(16) . . ?
C44B C43B C48B 119.99(16) . . ?
C44B C43B C42B 119.96(16) . . ?
C7B C16B C15B 120.67(16) . . ?
C7B C16B C17B 120.94(16) . . ?
C15B C16B C17B 118.39(15) . . ?
C1A C54A C53A 123.36(15) . . ?
C1A C54A C29A 117.45(16) . . ?
C29A C54A C53A 119.03(16) . . ?
C1B C2B C3B 123.33(15) . . ?
C1B C2B C27B 117.32(16) . . ?
C27B C2B C3B 119.21(15) . . ?
C49B C40B C39B 121.27(16) . . ?
C49B C40B C41B 121.22(16) . . ?
C41B C40B C39B 117.51(16) . . ?
C43B C48B C49B 118.93(15) . . ?
C47B C48B C49B 125.29(15) . . ?
C47B C48B C43B 115.66(15) . . ?
C2B C3B C4B 123.85(14) . . ?
C24B C3B C2B 118.05(16) . . ?
C24B C3B C4B 118.10(17) . . ?
C18A C19A C6A 120.24(16) . . ?
C20A C19A C6A 120.08(16) . . ?
C20A C19A C18A 119.45(17) . . ?
C5B C4B C3B 123.29(15) . . ?
C5B C4B C21B 118.01(16) . . ?
C21B C4B C3B 118.32(15) . . ?
C7A C16A C17A 120.99(16) . . ?
C7A C16A C15A 120.69(17) . . ?
C15A C16A C17A 118.32(16) . . ?
C36A C37A C50A 119.92(15) . . ?
C36A C37A C38A 119.31(16) . . ?
C38A C37A C50A 120.41(16) . . ?
C13B C14B H14B 119.7 . . ?
C15B C14B C13B 120.51(16) . . ?
C15B C14B H14B 119.7 . . ?
C13B C12B H12B 119.1 . . ?
C11B C12B C13B 121.80(15) . . ?
C11B C12B H12B 119.1 . . ?
C8A C7A C6A 125.62(14) . . ?
C16A C7A C6A 117.10(16) . . ?
C16A C7A C8A 117.28(15) . . ?
C28B C27B C2B 119.09(16) . . ?
C28B C27B C26B 121.97(17) . . ?
C26B C27B C2B 118.94(18) . . ?
C18B C19B C6B 120.18(16) . . ?
C20B C19B C6B 119.95(16) . . ?
C20B C19B C18B 119.37(16) . . ?
C35A C34A H34A 119.8 . . ?
C33A C34A C35A 120.41(17) . . ?
C33A C34A H34A 119.8 . . ?
C2A C3A C4A 124.61(15) . . ?
C24A C3A C2A 117.46(16) . . ?
C24A C3A C4A 117.93(17) . . ?
C40B C39B H39B 119.3 . . ?
C38B C39B C40B 121.36(16) . . ?
C38B C39B H39B 119.3 . . ?
C39B C38B H38B 119.7 . . ?
C39B C38B C37B 120.55(16) . . ?
C37B C38B H38B 119.7 . . ?
C53A C32A C33A 119.94(16) . . ?
C53A C32A C31A 120.01(18) . . ?
C33A C32A C31A 120.05(16) . . ?
C35A C36A C37A 122.56(16) . . ?
C35A C36A H36A 118.7 . . ?
C37A C36A H36A 118.7 . . ?
C38B C37B C50B 120.17(16) . . ?
C36B C37B C50B 120.02(16) . . ?
C36B C37B C38B 119.57(16) . . ?
C16B C15B H15B 119.4 . . ?
C14B C15B C16B 121.17(16) . . ?
C14B C15B H15B 119.4 . . ?
C48B C47B H47B 118.8 . . ?
C46B C47B C48B 122.36(16) . . ?
C46B C47B H47B 118.8 . . ?
C16B C17B H17B 119.4 . . ?
C18B C17B C16B 121.16(16) . . ?
C18B C17B H17B 119.4 . . ?
C47A C48A C49A 125.45(15) . . ?
C47A C48A C43A 115.77(17) . . ?
C43A C48A C49A 118.67(17) . . ?
C10B C11B H11B 120.5 . . ?
C12B C11B C10B 118.93(16) . . ?
C12B C11B H11B 120.5 . . ?
C8A C9A H9A 118.8 . . ?
C10A C9A C8A 122.31(16) . . ?
C10A C9A H9A 118.8 . . ?
C14A C13A C8A 119.80(17) . . ?
C12A C13A C8A 120.33(16) . . ?
C12A C13A C14A 119.83(16) . . ?
C1A C2A C3A 123.55(15) . . ?
C1A C2A C27A 117.50(17) . . ?
C27A C2A C3A 118.68(16) . . ?
C9A C10A H10A 119.6 . . ?
C9A C10A C11A 120.80(17) . . ?
C11A C10A H10A 119.6 . . ?
C16A C17A H17A 119.3 . . ?
C18A C17A C16A 121.37(16) . . ?
C18A C17A H17A 119.3 . . ?
C35B C36B H36B 118.6 . . ?
C37B C36B C35B 122.85(15) . . ?
C37B C36B H36B 118.6 . . ?
C49A C40A C39A 121.60(17) . . ?
C49A C40A C41A 120.85(19) . . ?
C39A C40A C41A 117.56(17) . . ?
C54B C29B C30B 119.09(17) . . ?
C28B C29B C54B 118.72(16) . . ?
C28B C29B C30B 122.14(17) . . ?
C53B C32B C33B 119.87(17) . . ?
C53B C32B C31B 119.90(17) . . ?
C33B C32B C31B 120.23(16) . . ?
C30A C29A C54A 118.95(18) . . ?
C28A C29A C54A 118.70(17) . . ?
C28A C29A C30A 122.34(17) . . ?
C5A C4A C3A 123.41(17) . . ?
C5A C4A C21A 118.06(16) . . ?
C21A C4A C3A 118.23(16) . . ?
C34A C33A C32A 121.49(16) . . ?
C34A C33A H33A 119.3 . . ?
C32A C33A H33A 119.3 . . ?
C19A C18A H18A 119.9 . . ?
C17A C18A C19A 120.21(17) . . ?
C17A C18A H18A 119.9 . . ?
C40B C41B H41B 119.4 . . ?
C42B C41B C40B 121.17(16) . . ?
C42B C41B H41B 119.4 . . ?
C16A C15A H15A 119.4 . . ?
C14A C15A C16A 121.28(16) . . ?
C14A C15A H15A 119.4 . . ?
C4A C21A C22A 120.16(18) . . ?
C20A C21A C4A 119.00(17) . . ?
C20A C21A C22A 120.57(18) . . ?
C4B C21B C22B 119.18(19) . . ?
C20B C21B C4B 119.03(16) . . ?
C20B C21B C22B 121.31(18) . . ?
C13A C14A H14A 119.8 . . ?
C15A C14A C13A 120.36(17) . . ?
C15A C14A H14A 119.8 . . ?
C35B C34B H34B 119.8 . . ?
C33B C34B C35B 120.46(17) . . ?
C33B C34B H34B 119.8 . . ?
C43B C42B H42B 119.8 . . ?
C41B C42B C43B 120.35(17) . . ?
C41B C42B H42B 119.8 . . ?
C32B C33B H33B 119.4 . . ?
C34B C33B C32B 121.24(16) . . ?
C34B C33B H33B 119.4 . . ?
C43B C44B H44B 119.2 . . ?
C45B C44B C43B 121.64(16) . . ?
C45B C44B H44B 119.2 . . ?
C48A C47A H47A 119.0(13) . . ?
C46A C47A C48A 122.42(18) . . ?
C46A C47A H47A 118.5(13) . . ?
C32A C31A H31A 119.3 . . ?
C30A C31A C32A 121.38(17) . . ?
C30A C31A H31A 119.3 . . ?
C13A C12A H12A 119.3 . . ?
C11A C12A C13A 121.35(17) . . ?
C11A C12A H12A 119.3 . . ?
C28A C27A C2A 118.75(17) . . ?
C28A C27A C26A 122.11(17) . . ?
C26A C27A C2A 119.10(19) . . ?
C27B C28B C29B 122.14(16) . . ?
C27B C28B H28B 118.9 . . ?
C29B C28B H28B 118.9 . . ?
C19A C20A C21A 122.50(18) . . ?
C19A C20A H20A 118.8 . . ?
C21A C20A H20A 118.8 . . ?
C3A C24A C25A 120.0(2) . . ?
C3A C24A C23A 120.27(18) . . ?
C23A C24A C25A 119.71(18) . . ?
C44B C45B H45B 120.6 . . ?
C44B C45B C46B 118.79(17) . . ?
C46B C45B H45B 120.6 . . ?
C47B C46B C45B 120.66(17) . . ?
C47B C46B H46B 119.7 . . ?
C45B C46B H46B 119.7 . . ?
C19B C18B H18B 119.8 . . ?
C17B C18B C19B 120.41(17) . . ?
C17B C18B H18B 119.8 . . ?
C32B C31B H31B 119.2 . . ?
C30B C31B C32B 121.69(17) . . ?
C30B C31B H31B 119.2 . . ?
C10A C11A H11A 120.5 . . ?
C12A C11A C10A 118.95(18) . . ?
C12A C11A H11A 120.5 . . ?
C29A C30A H30A 119.7 . . ?
C31A C30A C29A 120.62(17) . . ?
C31A C30A H30A 119.7 . . ?
C29A C28A H28A 118.8 . . ?
C27A C28A C29A 122.30(16) . . ?
C27A C28A H28A 118.8 . . ?
C29B C30B H30B 119.9 . . ?
C31B C30B C29B 120.23(17) . . ?
C31B C30B H30B 119.9 . . ?
C19B C20B C21B 122.24(17) . . ?
C19B C20B H20B 118.9 . . ?
C21B C20B H20B 118.9 . . ?
C42A C43A C48A 120.15(19) . . ?
C44A C43A C48A 120.0(2) . . ?
C44A C43A C42A 119.76(19) . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A C37A 120.07(18) . . ?
C39A C38A H38A 120.0 . . ?
C40A C39A H39A 119.3 . . ?
C38A C39A C40A 121.41(17) . . ?
C38A C39A H39A 119.3 . . ?
C43A C42A H42A 119.8 . . ?
C41A C42A C43A 120.31(18) . . ?
C41A C42A H42A 119.8 . . ?
C3B C24B C25B 119.50(19) . . ?
C3B C24B C23B 119.93(19) . . ?
C23B C24B C25B 120.56(18) . . ?
C27A C26A H26A 119.7 . . ?
C25A C26A C27A 120.57(18) . . ?
C25A C26A H26A 119.7 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0(2) . . ?
C23A C22A H22A 120.0 . . ?
C27B C26B H26B 119.7 . . ?
C25B C26B C27B 120.60(18) . . ?
C25B C26B H26B 119.7 . . ?
C24B C25B H25B 119.1 . . ?
C26B C25B C24B 121.86(18) . . ?
C26B C25B H25B 119.1 . . ?
C40A C41A H41A 119.3 . . ?
C42A C41A C40A 121.37(19) . . ?
C42A C41A H41A 119.3 . . ?
C47A C46A H46A 119.8 . . ?
C47A C46A C45A 120.4(2) . . ?
C45A C46A H46A 119.8 . . ?
C24A C25A H25A 119.3 . . ?
C26A C25A C24A 121.35(18) . . ?
C26A C25A H25A 119.3 . . ?
C24A C23A H23A 119.3 . . ?
C22A C23A C24A 121.34(18) . . ?
C22A C23A H23A 119.3 . . ?
C24B C23B H23B 119.4 . . ?
C22B C23B C24B 121.12(18) . . ?
C22B C23B H23B 119.4 . . ?
C21B C22B H22B 119.6 . . ?
C23B C22B C21B 120.7(2) . . ?
C23B C22B H22B 119.6 . . ?
C43A C44A H44A 119.0 . . ?
C45A C44A C43A 122.0(2) . . ?
C45A C44A H44A 119.0 . . ?
C46A C45A H45A 120.6 . . ?
C44A C45A C46A 118.9(2) . . ?
C44A C45A H45A 120.6 . . ?
C1C Cl4C C1C 180.0 . 2_566 ?
Cl4C C1C Cl3C 113.6(8) . . ?
Cl4C C1C H1C 104.8 . . ?
Cl3C C1C H1C 104.8 . . ?
Cl2C C1C Cl4C 122.3(13) . . ?
Cl2C C1C Cl3C 104.9(11) . . ?
Cl2C C1C H1C 104.8 . . ?
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
C8B C7B 1.451(2) . ?
C8B C13B 1.431(2) . ?
C8B C9B 1.418(2) . ?
C50A C51A 1.401(2) . ?
C50A C49A 1.468(2) . ?
C50A C37A 1.440(2) . ?
C50B C49B 1.469(2) . ?
C50B C51B 1.403(2) . ?
C50B C37B 1.442(2) . ?
C49B C40B 1.409(2) . ?
C49B C48B 1.457(2) . ?
C52B C51B 1.406(2) . ?
C52B C53B 1.453(2) . ?
C52B C35B 1.431(2) . ?
C6B C7B 1.462(2) . ?
C6B C5B 1.403(2) . ?
C6B C19B 1.438(2) . ?
C1B H1B 0.9500 . ?
C1B C54B 1.397(2) . ?
C1B C2B 1.397(2) . ?
C51A C52A 1.405(2) . ?
C51A H51A 0.976(18) . ?
C7B C16B 1.413(2) . ?
C51B H51B 0.9500 . ?
C13B C14B 1.424(2) . ?
C13B C12B 1.406(2) . ?
C52A C35A 1.427(2) . ?
C52A C53A 1.454(2) . ?
C5B H5B 0.9500 . ?
C5B C4B 1.402(2) . ?
C53B C54B 1.454(2) . ?
C53B C32B 1.405(2) . ?
C1A H1A 0.9500 . ?
C1A C54A 1.398(2) . ?
C1A C2A 1.398(2) . ?
C35B C36B 1.391(3) . ?
C35B C34B 1.432(2) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.405(2) . ?
C5A C4A 1.407(2) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.372(2) . ?
C6A C19A 1.438(2) . ?
C6A C7A 1.468(2) . ?
C35A C34A 1.433(2) . ?
C35A C36A 1.390(2) . ?
C53A C54A 1.450(2) . ?
C53A C32A 1.404(2) . ?
C8A C7A 1.452(2) . ?
C8A C9A 1.419(2) . ?
C8A C13A 1.432(2) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.404(2) . ?
C54B C29B 1.432(2) . ?
C49A C48A 1.454(2) . ?
C49A C40A 1.409(2) . ?
C43B C48B 1.432(2) . ?
C43B C42B 1.421(3) . ?
C43B C44B 1.412(3) . ?
C16B C15B 1.424(2) . ?
C16B C17B 1.431(2) . ?
C54A C29A 1.437(2) . ?
C2B C3B 1.448(2) . ?
C2B C27B 1.437(2) . ?
C40B C39B 1.436(3) . ?
C40B C41B 1.426(3) . ?
C48B C47B 1.416(2) . ?
C3B C4B 1.456(2) . ?
C3B C24B 1.406(2) . ?
C19A C18A 1.433(2) . ?
C19A C20A 1.387(3) . ?
C4B C21B 1.430(2) . ?
C16A C7A 1.414(2) . ?
C16A C17A 1.432(3) . ?
C16A C15A 1.424(3) . ?
C37A C36A 1.391(2) . ?
C37A C38A 1.430(2) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.349(3) . ?
C12B H12B 0.9500 . ?
C12B C11B 1.368(3) . ?
C27B C28B 1.390(3) . ?
C27B C26B 1.428(3) . ?
C19B C18B 1.427(3) . ?
C19B C20B 1.389(3) . ?
C34A H34A 0.9500 . ?
C34A C33A 1.353(3) . ?
C3A C2A 1.450(3) . ?
C3A C4A 1.457(2) . ?
C3A C24A 1.409(2) . ?
C39B H39B 0.9500 . ?
C39B C38B 1.338(3) . ?
C38B H38B 0.9500 . ?
C38B C37B 1.434(2) . ?
C32A C33A 1.427(3) . ?
C32A C31A 1.437(3) . ?
C36A H36A 0.9500 . ?
C37B C36B 1.384(3) . ?
C15B H15B 0.9500 . ?
C47B H47B 0.9500 . ?
C47B C46B 1.376(2) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.342(3) . ?
C48A C47A 1.417(3) . ?
C48A C43A 1.429(2) . ?
C11B H11B 0.9500 . ?
C9A H9A 0.9500 . ?
C9A C10A 1.369(3) . ?
C13A C14A 1.426(2) . ?
C13A C12A 1.410(3) . ?
C2A C27A 1.439(2) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.405(3) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.341(3) . ?
C36B H36B 0.9500 . ?
C40A C39A 1.427(3) . ?
C40A C41A 1.428(3) . ?
C29B C28B 1.390(3) . ?
C29B C30B 1.435(3) . ?
C32B C33B 1.430(3) . ?
C32B C31B 1.434(3) . ?
C29A C30A 1.429(3) . ?
C29A C28A 1.393(3) . ?
C4A C21A 1.430(3) . ?
C33A H33A 0.9500 . ?
C18A H18A 0.9500 . ?
C41B H41B 0.9500 . ?
C41B C42B 1.348(3) . ?
C15A H15A 0.9500 . ?
C15A C14A 1.346(3) . ?
C21A C20A 1.391(3) . ?
C21A C22A 1.433(3) . ?
C21B C20B 1.389(3) . ?
C21B C22B 1.433(3) . ?
C14A H14A 0.9500 . ?
C34B H34B 0.9500 . ?
C34B C33B 1.351(3) . ?
C42B H42B 0.9500 . ?
C33B H33B 0.9500 . ?
C44B H44B 0.9500 . ?
C44B C45B 1.367(3) . ?
C47A C46A 1.372(3) . ?
C47A H47A 0.96(2) . ?
C31A H31A 0.9500 . ?
C31A C30A 1.347(3) . ?
C12A H12A 0.9500 . ?
C12A C11A 1.369(3) . ?
C27A C28A 1.389(3) . ?
C27A C26A 1.431(3) . ?
C28B H28B 0.9500 . ?
C20A H20A 0.9500 . ?
C24A C25A 1.435(3) . ?
C24A C23A 1.427(3) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.398(3) . ?
C46B H46B 0.9500 . ?
C18B H18B 0.9500 . ?
C31B H31B 0.9500 . ?
C31B C30B 1.345(3) . ?
C11A H11A 0.9500 . ?
C30A H30A 0.9500 . ?
C28A H28A 0.9500 . ?
C30B H30B 0.9500 . ?
C20B H20B 0.9500 . ?
C43A C42A 1.423(3) . ?
C43A C44A 1.410(3) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.346(3) . ?
C39A H39A 0.9500 . ?
C42A H42A 0.9500 . ?
C42A C41A 1.339(3) . ?
C24B C25B 1.438(3) . ?
C24B C23B 1.428(3) . ?
C26A H26A 0.9500 . ?
C26A C25A 1.340(3) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.348(3) . ?
C26B H26B 0.9500 . ?
C26B C25B 1.343(3) . ?
C25B H25B 0.9500 . ?
C41A H41A 0.9500 . ?
C46A H46A 0.9500 . ?
C46A C45A 1.405(3) . ?
C25A H25A 0.9500 . ?
C23A H23A 0.9500 . ?
C23B H23B 0.9500 . ?
C23B C22B 1.346(4) . ?
C22B H22B 0.9500 . ?
C44A H44A 0.9500 . ?
C44A C45A 1.354(4) . ?
C45A H45A 0.9500 . ?
Cl4C C1C 1.727(14) . ?
Cl4C C1C 1.728(14) 2_566 ?
Cl3C C1C 1.760(19) . ?
Cl2C C1C 1.616(18) . ?
C1C H1C 1.0000 . ?
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
-5.0245 -0.2016 -8.0528 -0.2324 -0.9697 0.0757
-4.5280 8.4136 -4.0136 -0.0917 -0.3835 0.9190
4.7445 1.1802 7.9777 0.2330 0.9721 0.0265
4.0168 -8.9809 2.9879 0.0606 0.2536 -0.9654
-6.0163 8.3057 0.4156 0.2855 -0.3338 0.8984
7.8792 0.5450 -2.8457 -0.6497 0.7601 -0.0089
5.9291 -8.3759 -0.3712 -0.2767 0.3236 -0.9048
-7.8792 -0.5450 2.8457 0.6497 -0.7601 0.0089
0.3546 0.0921 -12.2371 -0.8216 -0.5652 0.0742
-0.7226 1.1359 12.1327 0.8227 0.5659 0.0542
2.8075 -8.8031 -4.6760 -0.3722 -0.2557 -0.8922
