#------------------------------------------------------------------------------
#$Date: 2020-10-15 00:52:56 +0300 (Thu, 15 Oct 2020) $
#$Revision: 258385 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/81/4518141.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_4518141
loop_
_publ_author_name
'Shang, Xiaobo'
'Song, Inho'
'Lee, Jeong Hyeon'
'Choi, Wanuk'
'Ahn, Jaeyong'
'Ohtsu, Hiroyoshi'
'Kim, Jin Chul'
'Koo, Jin Young'
'Kwak, Sang Kyu'
'Oh, Joon Hak'
_publ_section_title
;
 Surface-Doped Quasi-2D Chiral Organic Single Crystals for Chiroptical
 Sensing
;
_journal_name_full               'ACS Nano'
_journal_paper_doi               10.1021/acsnano.0c07012
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C40 H22 Cl6.75 N2 O4, C1 H1 Cl2.75'
_chemical_formula_sum            'C41 H23 Cl6.75 N2 O4'
_chemical_formula_weight         846.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-07-14 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.92(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.486(2)
_cell_length_b                   30.043(6)
_cell_length_c                   11.821(2)
_cell_measurement_reflns_used    192602
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.035
_cell_measurement_theta_min      0.781
_cell_volume                     3570.4(15)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL6D Program'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    Mercury
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'MX225-HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.66002
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43443
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        23.329
_diffrn_reflns_theta_max         29.035
_diffrn_reflns_theta_min         1.828
_exptl_absorpt_coefficient_mu    0.422
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1719
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.858
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         22678
_refine_ls_number_restraints     931
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0433
_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)+(0.0823P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1136
_refine_ls_wR_factor_ref         0.1152
_reflns_Friedel_coverage         0.972
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.956
_reflns_number_gt                21501
_reflns_number_total             22678
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nn0c07012_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4518141
_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_min   0.849
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
C1S C 0.5242(4) 0.50631(11) 0.8895(3) 0.0293(6) Uani 0.955(3) 1 d . . P . .
H1S H 0.5576 0.4814 0.9536 0.035 Uiso 0.955(3) 1 calc R U P . .
C2S C 1.0014(4) 0.52800(11) 0.6558(3) 0.0302(6) Uani 0.940(3) 1 d . . P . .
H2S H 1.0530 0.5299 0.7522 0.036 Uiso 0.940(3) 1 calc R U P . .
Cl1S Cl 0.47793(10) 0.55112(3) 0.95602(8) 0.0343(2) Uani 0.955(3) 1 d . . P . .
Cl2S Cl 0.38442(10) 0.48768(3) 0.74809(9) 0.0388(2) Uani 0.955(3) 1 d . . P . .
Cl3S Cl 0.65181(10) 0.52256(3) 0.85566(9) 0.0376(2) Uani 0.955(3) 1 d . . P . .
Cl4S Cl 0.83401(10) 0.53929(3) 0.60599(9) 0.0370(2) Uani 0.940(3) 1 d . . P . .
Cl5S Cl 1.02141(11) 0.47434(3) 0.60800(11) 0.0408(2) Uani 0.940(3) 1 d . . P .
.
Cl6S Cl 1.06549(12) 0.56744(3) 0.58988(11) 0.0403(2) Uani 0.940(3) 1 d . . P .
.
C1 C 1.1232(3) 0.35881(9) 1.0002(2) 0.0193(4) Uani 1 1 d . U . . .
C2 C 0.9967(3) 0.33436(9) 0.9275(2) 0.0186(4) Uani 1 1 d . U . . .
C3 C 0.9934(3) 0.28913(9) 0.9451(2) 0.0191(4) Uani 1 1 d . U . . .
H3 H 1.0731 0.2734 0.9985 0.023 Uiso 1 1 calc R U . . .
C4 C 0.8713(3) 0.26652(9) 0.8835(2) 0.0193(4) Uani 1 1 d . U . . .
C5 C 0.7517(3) 0.28833(8) 0.8051(2) 0.0181(4) Uani 1 1 d . U . . .
C6 C 0.6175(3) 0.26965(8) 0.7529(2) 0.0181(4) Uani 1 1 d . U . . .
C7 C 0.5736(3) 0.23949(9) 0.8140(2) 0.0187(4) Uani 1 1 d . U . . .
C8 C 0.4494(3) 0.21818(9) 0.7473(2) 0.0192(4) Uani 1 1 d . U . . .
H8 H 0.4219 0.1979 0.7914 0.023 Uiso 1 1 calc R U . . .
C9 C 0.3678(3) 0.22685(9) 0.6182(2) 0.0186(4) Uani 1 1 d . U . . .
C10 C 0.2444(3) 0.20055(9) 0.5456(2) 0.0200(4) Uani 1 1 d . U . . .
C11 C 0.1879(3) 0.24649(9) 0.3513(2) 0.0200(4) Uani 1 1 d . U . . .
C12 C 0.3151(3) 0.27122(9) 0.4254(2) 0.0185(4) Uani 1 1 d . U . . .
C13 C 0.3519(3) 0.30314(9) 0.3651(2) 0.0191(4) Uani 1 1 d . U . . .
H13 H 0.3006 0.3077 0.2745 0.023 Uiso 1 1 calc R U . . .
C14 C 0.4660(3) 0.32886(9) 0.4389(2) 0.0184(4) Uani 1 1 d . U . . .
C15 C 0.5440(3) 0.32413(8) 0.5730(2) 0.0173(4) Uani 1 1 d . U . . .
C16 C 0.6501(3) 0.35389(9) 0.6612(2) 0.0187(4) Uani 1 1 d . U . . .
C17 C 0.6551(3) 0.40010(9) 0.6543(2) 0.0189(4) Uani 1 1 d . U . . .
C18 C 0.7691(3) 0.42496(9) 0.7338(2) 0.0195(4) Uani 1 1 d . U . . .
H18 H 0.7677 0.4565 0.7276 0.023 Uiso 1 1 calc R U . . .
C19 C 0.8830(3) 0.40321(9) 0.8210(2) 0.0191(4) Uani 1 1 d . U . . .
C20 C 1.0059(3) 0.42915(9) 0.9008(2) 0.0203(4) Uani 1 1 d . U . . .
C21 C 0.8805(3) 0.35706(9) 0.8391(2) 0.0183(4) Uani 1 1 d . U . . .
C22 C 0.7605(3) 0.33304(8) 0.7690(2) 0.0177(4) Uani 1 1 d . U . . .
C23 C 0.5204(3) 0.28510(8) 0.6276(2) 0.0178(4) Uani 1 1 d . U . . .
C24 C 0.4004(3) 0.26102(9) 0.5570(2) 0.0180(4) Uani 1 1 d . U . . .
C25 C 1.3015(3) 0.45398(12) 1.0000(3) 0.0299(6) Uani 1 1 d . U . . .
H25A H 1.3820 0.4701 1.0604 0.045 Uiso 1 1 calc R U . . .
H25B H 1.3239 0.4320 0.9523 0.045 Uiso 1 1 calc R U . . .
H25C H 1.2363 0.4751 0.9390 0.045 Uiso 1 1 calc R U . . .
C26 C 1.2426(3) 0.43035(10) 1.0749(2) 0.0221(5) Uani 1 1 d . U . . .
H26 H 1.3095 0.4073 1.1283 0.027 Uiso 1 1 calc R U . . .
C27 C 1.2207(3) 0.45834(9) 1.1700(2) 0.0213(5) Uani 1 1 d . U . . .
C28 C 1.2225(3) 0.43733(9) 1.2757(3) 0.0225(5) Uani 1 1 d . U . . .
H28 H 1.2373 0.4061 1.2864 0.027 Uiso 1 1 calc R U . . .
C29 C 1.2029(3) 0.46105(10) 1.3657(3) 0.0254(5) Uani 1 1 d . U . . .
H29 H 1.2038 0.4461 1.4369 0.030 Uiso 1 1 calc R U . . .
C30 C 1.1820(3) 0.50680(11) 1.3519(3) 0.0271(5) Uani 1 1 d . U . . .
H30 H 1.1683 0.5232 1.4131 0.033 Uiso 1 1 calc R U . . .
C31 C 1.1815(3) 0.52809(10) 1.2479(3) 0.0302(6) Uani 1 1 d . U . . .
H31 H 1.1686 0.5594 1.2387 0.036 Uiso 1 1 calc R U . . .
C32 C 1.1995(3) 0.50417(10) 1.1568(3) 0.0272(6) Uani 1 1 d . U . . .
H32 H 1.1973 0.5192 1.0851 0.033 Uiso 1 1 calc R U . . .
C33 C -0.0865(3) 0.21832(12) 0.3013(3) 0.0296(6) Uani 1 1 d . U . . .
H33A H -0.1685 0.2009 0.2553 0.044 Uiso 1 1 calc R U . . .
H33B H -0.0847 0.2328 0.3764 0.044 Uiso 1 1 calc R U . . .
H33C H -0.0833 0.2410 0.2433 0.044 Uiso 1 1 calc R U . . .
C34 C 0.0338(3) 0.18741(10) 0.3465(2) 0.0234(5) Uani 1 1 d . U . . .
H34 H 0.0303 0.1671 0.4118 0.028 Uiso 1 1 calc R U . . .
C35 C 0.0339(3) 0.15738(10) 0.2431(3) 0.0249(5) Uani 1 1 d . U . . .
C36 C 0.1507(4) 0.14491(11) 0.2444(3) 0.0306(6) Uani 1 1 d . U . . .
H36 H 0.2329 0.1567 0.3090 0.037 Uiso 1 1 calc R U . . .
C37 C 0.1500(5) 0.11549(12) 0.1531(4) 0.0384(8) Uani 1 1 d . U . . .
H37 H 0.2311 0.1078 0.1550 0.046 Uiso 1 1 calc R U . . .
C38 C 0.0311(5) 0.09734(12) 0.0593(4) 0.0433(9) Uani 1 1 d . U . . .
H38 H 0.0301 0.0771 -0.0029 0.052 Uiso 1 1 calc R U . . .
C39 C -0.0860(4) 0.10916(12) 0.0581(3) 0.0409(9) Uani 1 1 d . U . . .
H39 H -0.1680 0.0969 -0.0054 0.049 Uiso 1 1 calc R U . . .
C40 C -0.0846(4) 0.13888(11) 0.1490(3) 0.0333(7) Uani 1 1 d . U . . .
H40 H -0.1658 0.1467 0.1468 0.040 Uiso 1 1 calc R U . . .
C41 C 0.6509(3) 0.32294(9) 1.1638(2) 0.0204(4) Uani 1 1 d . U . . .
C42 C 0.5208(3) 0.30153(9) 1.0846(2) 0.0188(4) Uani 1 1 d . U . . .
C43 C 0.4795(3) 0.26852(9) 1.1378(2) 0.0197(4) Uani 1 1 d . U . . .
H43 H 0.5286 0.2622 1.2276 0.024 Uiso 1 1 calc R U . . .
C44 C 0.3646(3) 0.24433(8) 1.0584(2) 0.0188(4) Uani 1 1 d . U . . .
C45 C 0.2916(3) 0.25154(8) 0.9251(2) 0.0173(4) Uani 1 1 d . U . . .
C46 C 0.1874(3) 0.22270(8) 0.8308(2) 0.0176(4) Uani 1 1 d . U . . .
C47 C 0.1825(3) 0.17619(8) 0.8330(2) 0.0186(4) Uani 1 1 d . U . . .
C48 C 0.0700(3) 0.15213(8) 0.7489(2) 0.0189(4) Uani 1 1 d . U . . .
H48 H 0.0710 0.1205 0.7513 0.023 Uiso 1 1 calc R U . . .
C49 C -0.0430(3) 0.17460(8) 0.6623(2) 0.0183(4) Uani 1 1 d . U . . .
C50 C -0.1657(3) 0.14945(9) 0.5783(2) 0.0194(4) Uani 1 1 d . U . . .
C51 C -0.2842(3) 0.22091(9) 0.4955(2) 0.0190(4) Uani 1 1 d . U . . .
C52 C -0.1553(3) 0.24458(9) 0.5643(2) 0.0181(4) Uani 1 1 d . U . . .
C53 C -0.1509(3) 0.28995(9) 0.5519(2) 0.0193(4) Uani 1 1 d . U . . .
H53 H -0.2304 0.3062 0.5017 0.023 Uiso 1 1 calc R U . . .
C54 C -0.0279(3) 0.31204(8) 0.6140(2) 0.0183(4) Uani 1 1 d . U . . .
C55 C 0.0914(3) 0.28998(8) 0.6928(2) 0.0176(4) Uani 1 1 d . U . . .
C56 C 0.2263(3) 0.30874(8) 0.7529(2) 0.0187(4) Uani 1 1 d . U . . .
C57 C 0.2744(3) 0.34088(9) 0.7007(2) 0.0188(4) Uani 1 1 d . U . . .
C58 C 0.3978(3) 0.36197(9) 0.7749(2) 0.0206(4) Uani 1 1 d . U . . .
H58 H 0.4269 0.3841 0.7369 0.025 Uiso 1 1 calc R U . . .
C59 C 0.4764(3) 0.35050(9) 0.9028(2) 0.0195(4) Uani 1 1 d . U . . .
C60 C 0.6032(3) 0.37450(9) 0.9831(2) 0.0206(4) Uani 1 1 d . U . . .
C61 C 0.4384(3) 0.31480(8) 0.9552(2) 0.0177(4) Uani 1 1 d . U . . .
C62 C 0.3188(3) 0.29177(8) 0.8781(2) 0.0173(4) Uani 1 1 d . U . . .
C63 C 0.0802(3) 0.24450(8) 0.7235(2) 0.0173(4) Uani 1 1 d . U . . .
C64 C -0.0395(3) 0.22116(8) 0.6492(2) 0.0175(4) Uani 1 1 d . U . . .
C65 C 0.9110(3) 0.37159(11) 1.1467(3) 0.0300(6) Uani 1 1 d . U . . .
H65A H 0.9954 0.3867 1.2022 0.045 Uiso 1 1 calc R U . . .
H65B H 0.9257 0.3394 1.1504 0.045 Uiso 1 1 calc R U . . .
H65C H 0.8760 0.3819 1.0574 0.045 Uiso 1 1 calc R U . . .
C66 C 0.8119(3) 0.38216(10) 1.1930(2) 0.0225(5) Uani 1 1 d . U . . .
H66 H 0.8484 0.3683 1.2805 0.027 Uiso 1 1 calc R U . . .
C67 C 0.7915(3) 0.43117(10) 1.2105(2) 0.0215(5) Uani 1 1 d . U . . .
C68 C 0.7141(4) 0.44164(12) 1.2680(4) 0.0345(7) Uani 1 1 d . U . . .
H68 H 0.6735 0.4184 1.2910 0.041 Uiso 1 1 calc R U . . .
C69 C 0.6953(5) 0.48561(13) 1.2922(4) 0.0409(8) Uani 1 1 d . U . . .
H69 H 0.6407 0.4923 1.3298 0.049 Uiso 1 1 calc R U . . .
C70 C 0.7564(4) 0.51962(12) 1.2614(3) 0.0358(7) Uani 1 1 d . U . . .
H70 H 0.7459 0.5496 1.2801 0.043 Uiso 1 1 calc R U . . .
C71 C 0.8325(4) 0.50967(11) 1.2037(4) 0.0346(7) Uani 1 1 d . U . . .
H71 H 0.8735 0.5330 1.1813 0.042 Uiso 1 1 calc R U . . .
C72 C 0.8498(3) 0.46536(11) 1.1777(3) 0.0295(6) Uani 1 1 d . U . . .
H72 H 0.9020 0.4588 1.1373 0.035 Uiso 1 1 calc R U . . .
C73 C -0.4127(3) 0.12599(11) 0.3133(3) 0.0286(6) Uani 1 1 d . U . . .
H73A H -0.4974 0.1102 0.2658 0.043 Uiso 1 1 calc R U . . .
H73B H -0.4038 0.1477 0.2561 0.043 Uiso 1 1 calc R U . . .
H73C H -0.3392 0.1046 0.3441 0.043 Uiso 1 1 calc R U . . .
C74 C -0.4090(3) 0.15019(9) 0.4288(2) 0.0228(5) Uani 1 1 d . U . . .
H74 H -0.4807 0.1732 0.3927 0.027 Uiso 1 1 calc R U . . .
C75 C -0.4354(3) 0.12177(9) 0.5204(3) 0.0235(5) Uani 1 1 d . U . . .
C76 C -0.4167(3) 0.14049(10) 0.6363(3) 0.0277(5) Uani 1 1 d . U . . .
H76 H -0.3874 0.1705 0.6560 0.033 Uiso 1 1 calc R U . . .
C77 C -0.4401(4) 0.11618(11) 0.7227(3) 0.0303(6) Uani 1 1 d . U . . .
H77 H -0.4251 0.1293 0.8018 0.036 Uiso 1 1 calc R U . . .
C78 C -0.4857(4) 0.07239(12) 0.6936(4) 0.0338(6) Uani 1 1 d . U . . .
H78 H -0.5033 0.0557 0.7519 0.041 Uiso 1 1 calc R U . . .
C79 C -0.5052(4) 0.05346(12) 0.5786(4) 0.0339(6) Uani 1 1 d . U . . .
H79 H -0.5354 0.0236 0.5587 0.041 Uiso 1 1 calc R U . . .
C80 C -0.4808(3) 0.07792(11) 0.4922(3) 0.0289(6) Uani 1 1 d . U . . .
H80 H -0.4952 0.0647 0.4135 0.035 Uiso 1 1 calc R U . . .
N1 N 1.1189(2) 0.40513(8) 0.9875(2) 0.0207(4) Uani 1 1 d . U . . .
N2 N 0.1600(2) 0.21267(8) 0.4168(2) 0.0208(4) Uani 1 1 d . U . . .
N3 N 0.6820(2) 0.35965(8) 1.1102(2) 0.0209(4) Uani 1 1 d . U . . .
N4 N -0.2810(2) 0.17450(8) 0.5025(2) 0.0207(4) Uani 1 1 d . U . . .
O1 O 1.2272(2) 0.33944(7) 1.07021(19) 0.0234(4) Uani 1 1 d . U . . .
O2 O 1.0096(2) 0.46954(7) 0.8924(2) 0.0265(4) Uani 1 1 d . U . . .
O3 O 0.2170(2) 0.16997(8) 0.59623(19) 0.0257(4) Uani 1 1 d . U . . .
O4 O 0.1108(2) 0.25481(7) 0.23886(18) 0.0234(4) Uani 1 1 d . U . . .
O5 O 0.7292(2) 0.30940(8) 1.27139(19) 0.0252(4) Uani 1 1 d . U . . .
O6 O 0.6392(2) 0.40547(8) 0.9399(2) 0.0264(4) Uani 1 1 d . U . . .
O7 O -0.1693(2) 0.10915(7) 0.5754(2) 0.0236(4) Uani 1 1 d . U . . .
O8 O -0.3891(2) 0.24095(7) 0.43466(19) 0.0233(4) Uani 1 1 d . U . . .
Cl1 Cl 0.88100(7) 0.20914(2) 0.90123(6) 0.02083(11) Uani 1 1 d . . . . .
Cl2 Cl 0.51415(6) 0.43059(2) 0.55475(6) 0.02237(12) Uani 1 1 d . . . . .
Cl3 Cl 0.66412(7) 0.22855(2) 0.97722(5) 0.02165(12) Uani 1 1 d . . . . .
Cl4 Cl 0.51582(7) 0.36420(2) 0.35487(5) 0.02077(12) Uani 1 1 d . . . . .
Cl5 Cl 0.30744(7) 0.20767(2) 1.13322(5) 0.02148(12) Uani 1 1 d . . . . .
Cl6 Cl 0.19247(7) 0.35352(2) 0.53748(5) 0.02183(12) Uani 1 1 d . . . . .
Cl7 Cl 0.32134(7) 0.14463(2) 0.93190(6) 0.02140(12) Uani 1 1 d . . . . .
Cl8 Cl -0.03678(7) 0.36932(2) 0.59730(6) 0.02182(12) Uani 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 0.0025 0.0014 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0050 0.0028 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0091 0.0052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1329 0.1373 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2S C1S Cl3S 110.44(18) . . ?
Cl2S C1S Cl1S 109.5(2) . . ?
Cl3S C1S Cl1S 110.60(19) . . ?
Cl4S C2S Cl5S 111.23(19) . . ?
Cl4S C2S Cl6S 110.3(2) . . ?
Cl5S C2S Cl6S 109.09(19) . . ?
O1 C1 N1 121.3(3) . . ?
O1 C1 C2 121.4(2) . . ?
N1 C1 C2 117.3(2) . . ?
C3 C2 C21 120.2(2) . . ?
C3 C2 C1 119.6(2) . . ?
C21 C2 C1 120.2(2) . . ?
C2 C3 C4 119.5(2) . . ?
C5 C4 C3 122.2(2) . . ?
C5 C4 Cl1 122.2(2) . . ?
C3 C4 Cl1 115.4(2) . . ?
C4 C5 C22 116.8(2) . . ?
C4 C5 C6 126.6(2) . . ?
C22 C5 C6 116.5(2) . . ?
C7 C6 C23 116.7(2) . . ?
C7 C6 C5 126.9(2) . . ?
C23 C6 C5 116.4(2) . . ?
C6 C7 C8 121.8(2) . . ?
C6 C7 Cl3 122.0(2) . . ?
C8 C7 Cl3 116.07(19) . . ?
C9 C8 C7 119.9(2) . . ?
C8 C9 C24 120.1(2) . . ?
C8 C9 C10 119.3(2) . . ?
C24 C9 C10 120.6(2) . . ?
O3 C10 N2 121.5(3) . . ?
O3 C10 C9 121.3(2) . . ?
N2 C10 C9 117.2(2) . . ?
O4 C11 N2 120.8(3) . . ?
O4 C11 C12 122.0(2) . . ?
N2 C11 C12 117.2(2) . . ?
C13 C12 C24 119.8(2) . . ?
C13 C12 C11 120.1(2) . . ?
C24 C12 C11 120.0(2) . . ?
C12 C13 C14 119.3(2) . . ?
C15 C14 C13 122.8(2) . . ?
C15 C14 Cl4 120.3(2) . . ?
C13 C14 Cl4 116.72(17) . . ?
C14 C15 C23 116.0(2) . . ?
C14 C15 C16 127.0(2) . . ?
C23 C15 C16 117.0(2) . . ?
C17 C16 C22 116.3(2) . . ?
C17 C16 C15 127.6(2) . . ?
C22 C16 C15 116.1(2) . . ?
C16 C17 C18 122.9(2) . . ?
C16 C17 Cl2 121.0(2) . . ?
C18 C17 Cl2 115.9(2) . . ?
C19 C18 C17 119.3(2) . . ?
C18 C19 C21 120.0(2) . . ?
C18 C19 C20 119.6(2) . . ?
C21 C19 C20 120.3(2) . . ?
O2 C20 N1 121.0(2) . . ?
O2 C20 C19 122.1(2) . . ?
N1 C20 C19 117.0(2) . . ?
C19 C21 C2 120.5(2) . . ?
C19 C21 C22 120.0(2) . . ?
C2 C21 C22 119.5(2) . . ?
C21 C22 C5 119.6(2) . . ?
C21 C22 C16 119.3(2) . . ?
C5 C22 C16 121.0(2) . . ?
C24 C23 C15 119.7(2) . . ?
C24 C23 C6 119.5(2) . . ?
C15 C23 C6 120.7(2) . . ?
C9 C24 C12 120.6(2) . . ?
C9 C24 C23 119.6(2) . . ?
C12 C24 C23 119.8(2) . . ?
N1 C26 C27 110.5(2) . . ?
N1 C26 C25 112.0(2) . . ?
C27 C26 C25 116.8(3) . . ?
C28 C27 C32 118.3(3) . . ?
C28 C27 C26 118.6(2) . . ?
C32 C27 C26 123.2(3) . . ?
C29 C28 C27 121.3(3) . . ?
C28 C29 C30 120.0(3) . . ?
C31 C30 C29 119.2(3) . . ?
C30 C31 C32 120.7(3) . . ?
C31 C32 C27 120.5(3) . . ?
N2 C34 C35 111.9(2) . . ?
N2 C34 C33 111.0(3) . . ?
C35 C34 C33 115.5(2) . . ?
C36 C35 C40 117.9(3) . . ?
C36 C35 C34 121.9(3) . . ?
C40 C35 C34 120.0(3) . . ?
C35 C36 C37 121.4(3) . . ?
C38 C37 C36 120.2(4) . . ?
C39 C38 C37 118.9(3) . . ?
C38 C39 C40 120.5(3) . . ?
C35 C40 C39 121.1(4) . . ?
O5 C41 N3 120.9(3) . . ?
O5 C41 C42 121.8(3) . . ?
N3 C41 C42 117.3(2) . . ?
C43 C42 C61 120.0(2) . . ?
C43 C42 C41 119.5(2) . . ?
C61 C42 C41 120.5(2) . . ?
C42 C43 C44 119.4(2) . . ?
C43 C44 C45 122.2(2) . . ?
C43 C44 Cl5 117.17(18) . . ?
C45 C44 Cl5 120.4(2) . . ?
C44 C45 C62 116.4(2) . . ?
C44 C45 C46 126.3(2) . . ?
C62 C45 C46 117.3(2) . . ?
C47 C46 C63 116.6(2) . . ?
C47 C46 C45 127.1(2) . . ?
C63 C46 C45 116.2(2) . . ?
C48 C47 C46 122.5(2) . . ?
C48 C47 Cl7 115.53(19) . . ?
C46 C47 Cl7 121.8(2) . . ?
C49 C48 C47 119.4(2) . . ?
C48 C49 C64 120.0(2) . . ?
C48 C49 C50 119.8(2) . . ?
C64 C49 C50 120.1(2) . . ?
O7 C50 N4 120.6(3) . . ?
O7 C50 C49 122.5(2) . . ?
N4 C50 C49 116.9(2) . . ?
O8 C51 N4 121.1(3) . . ?
O8 C51 C52 121.7(2) . . ?
N4 C51 C52 117.2(2) . . ?
C53 C52 C64 120.1(2) . . ?
C53 C52 C51 119.8(2) . . ?
C64 C52 C51 120.0(2) . . ?
C52 C53 C54 119.5(2) . . ?
C55 C54 C53 122.6(2) . . ?
C55 C54 Cl8 122.2(2) . . ?
C53 C54 Cl8 114.9(2) . . ?
C54 C55 C63 116.2(2) . . ?
C54 C55 C56 127.3(2) . . ?
C63 C55 C56 116.5(2) . . ?
C57 C56 C62 116.6(2) . . ?
C57 C56 C55 127.0(2) . . ?
C62 C56 C55 116.4(2) . . ?
C56 C57 C58 122.0(2) . . ?
C56 C57 Cl6 121.8(2) . . ?
C58 C57 Cl6 115.96(19) . . ?
C59 C58 C57 120.0(2) . . ?
C58 C59 C61 119.6(2) . . ?
C58 C59 C60 120.0(2) . . ?
C61 C59 C60 120.4(2) . . ?
O6 C60 N3 121.1(3) . . ?
O6 C60 C59 121.8(2) . . ?
N3 C60 C59 117.1(2) . . ?
C59 C61 C62 120.1(2) . . ?
C59 C61 C42 120.2(2) . . ?
C62 C61 C42 119.7(2) . . ?
C61 C62 C45 119.5(2) . . ?
C61 C62 C56 119.8(2) . . ?
C45 C62 C56 120.7(2) . . ?
C64 C63 C46 119.2(2) . . ?
C64 C63 C55 119.7(2) . . ?
C46 C63 C55 121.1(2) . . ?
C52 C64 C63 119.8(2) . . ?
C52 C64 C49 120.5(2) . . ?
C63 C64 C49 119.7(2) . . ?
N3 C66 C65 110.8(2) . . ?
N3 C66 C67 110.9(2) . . ?
C65 C66 C67 116.4(2) . . ?
C72 C67 C68 118.7(3) . . ?
C72 C67 C66 123.6(3) . . ?
C68 C67 C66 117.6(3) . . ?
C67 C68 C69 121.0(3) . . ?
C70 C69 C68 119.9(3) . . ?
C71 C70 C69 119.6(3) . . ?
C70 C71 C72 120.4(3) . . ?
C67 C72 C71 120.4(3) . . ?
N4 C74 C75 109.8(2) . . ?
N4 C74 C73 110.4(2) . . ?
C75 C74 C73 116.1(2) . . ?
C80 C75 C76 118.4(3) . . ?
C80 C75 C74 122.7(3) . . ?
C76 C75 C74 118.9(3) . . ?
C77 C76 C75 121.2(3) . . ?
C76 C77 C78 119.9(3) . . ?
C79 C78 C77 119.4(3) . . ?
C78 C79 C80 120.5(3) . . ?
C79 C80 C75 120.5(3) . . ?
C1 N1 C20 124.2(2) . . ?
C1 N1 C26 117.2(2) . . ?
C20 N1 C26 118.5(2) . . ?
C10 N2 C11 124.4(2) . . ?
C10 N2 C34 116.8(2) . . ?
C11 N2 C34 118.9(2) . . ?
C60 N3 C41 124.2(2) . . ?
C60 N3 C66 118.8(2) . . ?
C41 N3 C66 116.9(2) . . ?
C51 N4 C50 124.2(2) . . ?
C51 N4 C74 117.7(2) . . ?
C50 N4 C74 118.0(2) . . ?
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
C1S Cl2S 1.757(4) . ?
C1S Cl3S 1.765(4) . ?
C1S Cl1S 1.765(4) . ?
C2S Cl4S 1.751(4) . ?
C2S Cl5S 1.760(4) . ?
C2S Cl6S 1.762(3) . ?
C1 O1 1.222(3) . ?
C1 N1 1.398(4) . ?
C1 C2 1.477(4) . ?
C2 C3 1.378(4) . ?
C2 C21 1.411(4) . ?
C3 C4 1.403(4) . ?
C4 C5 1.395(4) . ?
C4 Cl1 1.734(3) . ?
C5 C22 1.428(3) . ?
C5 C6 1.467(4) . ?
C6 C7 1.396(4) . ?
C6 C23 1.434(3) . ?
C7 C8 1.407(4) . ?
C7 Cl3 1.724(2) . ?
C8 C9 1.376(3) . ?
C9 C24 1.408(4) . ?
C9 C10 1.480(4) . ?
C10 O3 1.218(3) . ?
C10 N2 1.402(3) . ?
C11 O4 1.215(3) . ?
C11 N2 1.404(3) . ?
C11 C12 1.489(4) . ?
C12 C13 1.377(4) . ?
C12 C24 1.413(3) . ?
C13 C14 1.403(4) . ?
C14 C15 1.400(3) . ?
C14 Cl4 1.730(3) . ?
C15 C23 1.427(3) . ?
C15 C16 1.465(4) . ?
C16 C17 1.393(4) . ?
C16 C22 1.435(3) . ?
C17 C18 1.402(4) . ?
C17 Cl2 1.733(3) . ?
C18 C19 1.378(4) . ?
C19 C21 1.405(4) . ?
C19 C20 1.483(4) . ?
C20 O2 1.220(3) . ?
C20 N1 1.403(4) . ?
C21 C22 1.415(4) . ?
C23 C24 1.417(4) . ?
C25 C26 1.525(4) . ?
C26 N1 1.497(4) . ?
C26 C27 1.519(4) . ?
C27 C28 1.392(4) . ?
C27 C32 1.394(4) . ?
C28 C29 1.386(4) . ?
C29 C30 1.391(4) . ?
C30 C31 1.382(5) . ?
C31 C32 1.392(4) . ?
C33 C34 1.531(5) . ?
C34 N2 1.484(4) . ?
C34 C35 1.519(4) . ?
C35 C36 1.386(5) . ?
C35 C40 1.390(4) . ?
C36 C37 1.393(5) . ?
C37 C38 1.388(6) . ?
C38 C39 1.385(7) . ?
C39 C40 1.391(5) . ?
C41 O5 1.219(3) . ?
C41 N3 1.401(4) . ?
C41 C42 1.473(4) . ?
C42 C43 1.375(4) . ?
C42 C61 1.412(3) . ?
C43 C44 1.397(4) . ?
C44 C45 1.398(3) . ?
C44 Cl5 1.729(3) . ?
C45 C62 1.426(3) . ?
C45 C46 1.461(4) . ?
C46 C47 1.399(3) . ?
C46 C63 1.430(3) . ?
C47 C48 1.392(4) . ?
C47 Cl7 1.734(3) . ?
C48 C49 1.380(4) . ?
C49 C64 1.410(3) . ?
C49 C50 1.480(4) . ?
C50 O7 1.211(3) . ?
C50 N4 1.405(3) . ?
C51 O8 1.222(3) . ?
C51 N4 1.396(3) . ?
C51 C52 1.481(4) . ?
C52 C53 1.374(4) . ?
C52 C64 1.407(4) . ?
C53 C54 1.404(4) . ?
C54 C55 1.396(4) . ?
C54 Cl8 1.729(3) . ?
C55 C63 1.435(3) . ?
C55 C56 1.469(4) . ?
C56 C57 1.396(4) . ?
C56 C62 1.435(3) . ?
C57 C58 1.406(4) . ?
C57 Cl6 1.731(2) . ?
C58 C59 1.378(3) . ?
C59 C61 1.409(4) . ?
C59 C60 1.485(4) . ?
C60 O6 1.226(3) . ?
C60 N3 1.400(3) . ?
C61 C62 1.409(4) . ?
C63 C64 1.409(4) . ?
C65 C66 1.516(4) . ?
C66 N3 1.493(4) . ?
C66 C67 1.521(4) . ?
C67 C72 1.381(4) . ?
C67 C68 1.390(4) . ?
C68 C69 1.390(5) . ?
C69 C70 1.384(6) . ?
C70 C71 1.377(5) . ?
C71 C72 1.402(5) . ?
C73 C74 1.530(4) . ?
C74 N4 1.489(4) . ?
C74 C75 1.519(4) . ?
C75 C80 1.397(4) . ?
C75 C76 1.398(4) . ?
C76 C77 1.384(4) . ?
C77 C78 1.396(5) . ?
C78 C79 1.388(5) . ?
C79 C80 1.391(5) . ?
