#------------------------------------------------------------------------------
#$Date: 2019-11-24 19:39:58 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239193 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/58/1555868.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_1555868
loop_
_publ_author_name
'Arai, Takayoshi'
'Miyazaki, Tomoya'
'Ogawa, Hiroki'
'Masu, Hyuma'
_publ_section_title
;
 PyBidine-Ni(OAc)₂-Catalyzed Michael/Aldol Reaction of
 Methyleneindolinones and Thiosalicylaldehydes for Stereochemically
 Divergent Thiochromanyl-spirooxindoles.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5824
_journal_page_last               5827
_journal_paper_doi               10.1021/acs.orglett.6b02783
_journal_volume                  18
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         '4(C22 H16 Br N O2 S), 2.5(C H2 Cl2) '
_chemical_formula_sum            'C90.5 H69 Br4 Cl5 N4 O8 S4'
_chemical_formula_weight         1965.62
_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_Hall           'C 2c 2'
_space_group_name_H-M_alt        'C 2 2 21'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.4233(13)
_cell_length_b                   28.5691(18)
_cell_length_c                   33.289(2)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    173
_cell_measurement_theta_max      21.9108
_cell_measurement_theta_min      2.2071
_cell_volume                     19423(2)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'Phi and Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48400
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.367
_diffrn_reflns_theta_min         1.223
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.933
_exptl_absorpt_correction_T_max  0.45
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             7944
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_refine_diff_density_max         1.653
_refine_diff_density_min         -1.258
_refine_ls_abs_structure_details
;
Flack x determined using 4793 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         17721
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0564
_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)+(0.0862P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1421
_refine_ls_wR_factor_ref         0.1521
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                12795
_reflns_number_total             17721
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ol6b02783_si_002.cif
_cod_data_source_block           I
_cod_original_cell_volume        19423.(2)
_cod_original_formula_sum        'C90.50 H69 Br4 Cl5 N4 O8 S4'
_cod_database_code               1555868
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C76 0.0028(3) 0.41046(18) 0.04461(16) 0.0565(17) Uani d U . G 1 . .
C C77 -0.0345(3) 0.3741(2) 0.02891(18) 0.0641(17) Uani d U . G 1 . .
C C78 -0.0067(4) 0.3427(2) 0.00197(19) 0.092(2) Uani d U . G 1 . .
H H78 -0.0322 0.3179 -0.0088 0.11 Uiso calc U . R 1 . .
C C79 0.0585(4) 0.3477(2) -0.0093(2) 0.099(3) Uani d U . G 1 . .
H H79 0.0776 0.3262 -0.0277 0.118 Uiso calc U . R 1 . .
C C80 0.0959(3) 0.3840(3) 0.0064(2) 0.094(3) Uani d U . G 1 . .
H H80 0.1404 0.3874 -0.0013 0.112 Uiso calc U . R 1 . .
C C81 0.0680(3) 0.4154(2) 0.0334(2) 0.074(2) Uani d U . G 1 . .
H H81 0.0935 0.4402 0.0441 0.089 Uiso calc U . R 1 . .
C C91 -0.0050(15) 0.2954(7) 0.2694(7) 0.093(8) Uani d U P . 0.5 A -1
H H91A 0.0346 0.3028 0.2853 0.112 Uiso calc U P R 0.5 A -1
H H91B -0.0439 0.2985 0.2869 0.112 Uiso calc U P R 0.5 A -1
Cl Cl5 -0.0113(6) 0.3338(3) 0.2272(2) 0.133(3) Uani d U P . 0.5 A -1
Cl Cl7 0.2780(8) 0.0403(2) 0.0110(4) 0.400(10) Uani d U . . 1 . .
Cl Cl6 0 0.23905(16) 0.25 0.0920(13) Uani d TU P S 1 . .
Br Br1 0.27689(6) 0.30549(3) 0.07366(3) 0.0630(3) Uani d . . . 1 . .
Br Br2 0.66108(4) 0.36616(3) 0.32579(3) 0.0535(3) Uani d . . . 1 . .
Br Br3 0.70983(5) 0.30367(3) 0.07662(3) 0.0558(3) Uani d . . . 1 . .
Br Br4 -0.12314(7) 0.36534(4) 0.04155(3) 0.0793(4) Uani d U . . 1 . .
C C1 0.2764(3) 0.2366(3) 0.1509(2) 0.0319(17) Uani d . . . 1 . .
H H1 0.2859 0.2704 0.1459 0.038 Uiso calc U . R 1 . .
C C2 0.2175(3) 0.2341(2) 0.1800(2) 0.0314(17) Uani d . . . 1 . .
C C3 0.2341(3) 0.2644(2) 0.2170(2) 0.0266(16) Uani d . . . 1 . .
H H3 0.2436 0.2965 0.2065 0.032 Uiso calc U . R 1 . .
C C4 0.2938(4) 0.2498(2) 0.2412(2) 0.0311(17) Uani d . . . 1 . .
C C5 0.3469(4) 0.2275(3) 0.2227(2) 0.0342(17) Uani d . . . 1 . .
C C6 0.4022(4) 0.2164(3) 0.2457(3) 0.047(2) Uani d . . . 1 . .
H H6 0.4384 0.2014 0.2332 0.056 Uiso calc U . R 1 . .
C C7 0.4048(4) 0.2270(3) 0.2869(3) 0.052(2) Uani d . . . 1 . .
H H7 0.4421 0.2193 0.3026 0.063 Uiso calc U . R 1 . .
C C8 0.3520(4) 0.2488(3) 0.3036(3) 0.050(2) Uani d . . . 1 . .
H H8 0.3529 0.2562 0.3314 0.06 Uiso calc U . R 1 . .
C C9 0.2974(4) 0.2603(3) 0.2814(2) 0.0381(18) Uani d . . . 1 . .
H H9 0.2617 0.2758 0.294 0.046 Uiso calc U . R 1 . .
C C10 0.2663(4) 0.2138(3) 0.1105(2) 0.0369(18) Uani d . . . 1 . .
C C11 0.2678(4) 0.2389(3) 0.0747(3) 0.042(2) Uani d . . . 1 . .
C C12 0.2607(5) 0.2176(3) 0.0374(3) 0.053(2) Uani d . . . 1 . .
H H12 0.2605 0.2358 0.0135 0.063 Uiso calc U . R 1 . .
C C13 0.2540(5) 0.1699(3) 0.0356(3) 0.057(3) Uani d . . . 1 . .
H H13 0.2504 0.1549 0.0102 0.069 Uiso calc U . R 1 . .
C C14 0.2524(5) 0.1440(3) 0.0696(3) 0.059(3) Uani d . . . 1 . .
H H14 0.2453 0.1111 0.0682 0.07 Uiso calc U . R 1 . .
C C15 0.2612(5) 0.1658(3) 0.1072(3) 0.043(2) Uani d . . . 1 . .
H H15 0.2637 0.1471 0.1308 0.052 Uiso calc U . R 1 . .
C C16 0.1585(4) 0.2581(3) 0.1604(2) 0.0314(17) Uani d . . . 1 . .
C C17 0.1255(3) 0.1844(2) 0.1765(2) 0.0311(17) Uani d . . . 1 . .
C C18 0.0864(4) 0.1458(3) 0.1799(3) 0.045(2) Uani d . . . 1 . .
H H18 0.0417 0.1462 0.1719 0.054 Uiso calc U . R 1 . .
C C19 0.1153(4) 0.1063(3) 0.1956(3) 0.043(2) Uani d . . . 1 . .
H H19 0.0904 0.0783 0.1972 0.052 Uiso calc U . R 1 . .
C C20 0.1787(4) 0.1058(2) 0.2090(2) 0.0373(19) Uani d . . . 1 . .
H H20 0.1968 0.0778 0.2196 0.045 Uiso calc U . R 1 . .
C C21 0.2164(4) 0.1460(2) 0.2072(2) 0.0339(18) Uani d . . . 1 . .
H H21 0.2598 0.146 0.2175 0.041 Uiso calc U . R 1 . .
C C22 0.1903(3) 0.1861(2) 0.1903(2) 0.0276(16) Uani d . . . 1 . .
C C23 0.7329(4) 0.4410(2) 0.2684(3) 0.0336(18) Uani d . . . 1 . .
H H23 0.7411 0.4271 0.2956 0.04 Uiso calc U . R 1 . .
C C24 0.7993(3) 0.4396(2) 0.2452(2) 0.0261(16) Uani d . . . 1 . .
C C25 0.8500(3) 0.4627(2) 0.2719(2) 0.0241(15) Uani d . . . 1 . .
H H25 0.849 0.4466 0.2986 0.029 Uiso calc U . R 1 . .
C C26 0.8378(4) 0.5149(2) 0.2790(2) 0.0304(16) Uani d . . . 1 . .
C C27 0.7753(4) 0.5324(3) 0.2842(2) 0.0335(18) Uani d . . . 1 . .
C C28 0.7667(5) 0.5794(3) 0.2933(3) 0.048(2) Uani d . . . 1 . .
H H28 0.7238 0.5914 0.2974 0.058 Uiso calc U . R 1 . .
C C29 0.8202(5) 0.6087(3) 0.2965(3) 0.054(3) Uani d . . . 1 . .
H H29 0.8135 0.641 0.3016 0.065 Uiso calc U . R 1 . .
C C30 0.8816(5) 0.5923(3) 0.2925(3) 0.050(2) Uani d . . . 1 . .
H H30 0.9179 0.6127 0.2958 0.06 Uiso calc U . R 1 . .
C C31 0.8917(4) 0.5451(3) 0.2834(2) 0.0383(19) Uani d . . . 1 . .
H H31 0.9349 0.5335 0.2802 0.046 Uiso calc U . R 1 . .
C C32 0.6766(3) 0.4126(3) 0.2493(3) 0.0359(17) Uani d . . . 1 . .
C C33 0.6452(4) 0.3780(2) 0.2702(3) 0.044(2) Uani d . . . 1 . .
C C34 0.5956(4) 0.3506(3) 0.2542(4) 0.059(3) Uani d . . . 1 . .
H H34 0.5743 0.3273 0.2697 0.07 Uiso calc U . R 1 . .
C C35 0.5783(5) 0.3589(4) 0.2140(4) 0.067(3) Uani d . . . 1 . .
H H35 0.5459 0.34 0.2016 0.081 Uiso calc U . R 1 . .
C C36 0.6069(5) 0.3929(4) 0.1935(4) 0.075(3) Uani d . . . 1 . .
H H36 0.5939 0.3984 0.1665 0.09 Uiso calc U . R 1 . .
C C37 0.6557(4) 0.4210(3) 0.2106(3) 0.047(2) Uani d . . . 1 . .
H H37 0.6745 0.4458 0.1955 0.057 Uiso calc U . R 1 . .
C C38 0.8161(3) 0.3869(2) 0.2407(2) 0.0318(18) Uani d . . . 1 . .
C C39 0.8054(3) 0.4168(2) 0.1771(2) 0.0310(17) Uani d . . . 1 . .
C C40 0.8006(4) 0.4185(3) 0.1362(3) 0.044(2) Uani d . . . 1 . .
H H40 0.8047 0.3912 0.1202 0.053 Uiso calc U . R 1 . .
C C41 0.7895(4) 0.4623(4) 0.1190(3) 0.050(2) Uani d . . . 1 . .
H H41 0.7854 0.4648 0.0906 0.06 Uiso calc U . R 1 . .
C C42 0.7843(4) 0.5010(3) 0.1417(3) 0.046(2) Uani d . . . 1 . .
H H42 0.7782 0.5305 0.1292 0.055 Uiso calc U . R 1 . .
C C43 0.7878(4) 0.4983(3) 0.1830(2) 0.0371(18) Uani d . . . 1 . .
H H43 0.7836 0.5257 0.199 0.045 Uiso calc U . R 1 . .
C C44 0.7977(4) 0.4552(2) 0.2011(2) 0.0295(16) Uani d . . . 1 . .
C C45 0.8329(4) 0.2322(2) 0.0804(2) 0.0332(17) Uani d . . . 1 . .
H H45 0.8259 0.2658 0.0733 0.04 Uiso calc U . R 1 . .
C C46 0.8826(4) 0.2306(3) 0.1149(2) 0.0333(17) Uani d . . . 1 . .
C C47 0.9418(4) 0.2601(3) 0.1016(2) 0.0350(18) Uani d . . . 1 . .
H H47 0.9249 0.2915 0.0934 0.042 Uiso calc U . R 1 . .
C C48 0.9785(4) 0.2400(3) 0.0661(2) 0.040(2) Uani d . . . 1 . .
C C49 0.9454(5) 0.2156(3) 0.0357(3) 0.049(2) Uani d . . . 1 . .
C C50 0.9814(6) 0.1985(4) 0.0031(3) 0.074(3) Uani d . . . 1 . .
H H50 0.9592 0.1813 -0.0171 0.089 Uiso calc U . R 1 . .
C C51 1.0476(7) 0.2054(5) -0.0007(4) 0.087(4) Uani d . . . 1 . .
H H51 1.0707 0.1943 -0.0236 0.105 Uiso calc U . R 1 . .
C C52 1.0795(6) 0.2289(5) 0.0293(4) 0.086(4) Uani d . . . 1 . .
H H52 1.1256 0.2327 0.0277 0.103 Uiso calc U . R 1 . .
C C53 1.0467(4) 0.2470(4) 0.0618(3) 0.058(3) Uani d . . . 1 . .
H H53 1.0699 0.2645 0.0815 0.07 Uiso calc U . R 1 . .
C C54 0.7649(4) 0.2106(3) 0.0899(3) 0.047(2) Uani d . . . 1 . .
C C55 0.7087(5) 0.2390(3) 0.0875(2) 0.051(2) Uani d . . . 1 . .
C C56 0.6454(5) 0.2189(4) 0.0932(3) 0.055(2) Uani d . . . 1 . .
H H56 0.6077 0.2382 0.0907 0.066 Uiso calc U . R 1 . .
C C57 0.6378(6) 0.1730(4) 0.1021(3) 0.070(3) Uani d . . . 1 . .
H H57 0.5957 0.1602 0.1073 0.084 Uiso calc U . R 1 . .
C C58 0.6959(7) 0.1442(4) 0.1034(4) 0.082(4) Uani d . . . 1 . .
H H58 0.692 0.1117 0.1087 0.098 Uiso calc U . R 1 . .
C C59 0.7581(5) 0.1636(3) 0.0968(3) 0.064(3) Uani d . . . 1 . .
H H59 0.7957 0.1441 0.0973 0.077 Uiso calc U . R 1 . .
C C60 0.8554(3) 0.2553(2) 0.1517(2) 0.0276(16) Uani d . . . 1 . .
C C61 0.8865(4) 0.1833(2) 0.1730(2) 0.0327(17) Uani d . . . 1 . .
C C62 0.8954(4) 0.1449(3) 0.1970(3) 0.042(2) Uani d . . . 1 . .
H H62 0.8856 0.1464 0.2249 0.051 Uiso calc U . R 1 . .
C C63 0.9184(4) 0.1050(3) 0.1805(3) 0.048(2) Uani d . . . 1 . .
H H63 0.9236 0.0779 0.1968 0.058 Uiso calc U . R 1 . .
C C64 0.9349(4) 0.1029(3) 0.1388(3) 0.048(2) Uani d . . . 1 . .
H H64 0.9516 0.0749 0.1272 0.058 Uiso calc U . R 1 . .
C C65 0.9258(4) 0.1429(3) 0.1155(3) 0.041(2) Uani d . . . 1 . .
H H65 0.937 0.1426 0.0878 0.049 Uiso calc U . R 1 . .
C C66 0.9007(4) 0.1828(2) 0.1328(2) 0.0324(17) Uani d . . . 1 . .
C C67 -0.0211(4) 0.4425(3) 0.0772(2) 0.041(2) Uani d . . . 1 . .
H H67 -0.068 0.4338 0.0817 0.05 Uiso calc U . R 1 . .
C C68 0.0120(4) 0.4399(2) 0.1191(2) 0.0286(16) Uani d . . . 1 . .
C C69 -0.0340(3) 0.4655(2) 0.1491(2) 0.0259(15) Uani d . . . 1 . .
H H69 -0.078 0.4503 0.1475 0.031 Uiso calc U . R 1 . .
C C70 -0.0432(4) 0.5169(2) 0.1405(2) 0.0314(17) Uani d . . . 1 . .
C C71 -0.0417(4) 0.5358(3) 0.1012(2) 0.040(2) Uani d . . . 1 . .
C C72 -0.0543(6) 0.5820(3) 0.0946(3) 0.065(3) Uani d . . . 1 . .
H H72 -0.0533 0.5942 0.068 0.078 Uiso calc U . R 1 . .
C C73 -0.0685(5) 0.6110(3) 0.1267(3) 0.060(3) Uani d . . . 1 . .
H H73 -0.0769 0.6433 0.1219 0.072 Uiso calc U . R 1 . .
C C74 -0.0706(5) 0.5947(3) 0.1644(3) 0.056(3) Uani d . . . 1 . .
H H74 -0.0808 0.615 0.1862 0.067 Uiso calc U . R 1 . .
C C75 -0.0575(4) 0.5474(3) 0.1712(3) 0.0395(19) Uani d . . . 1 . .
H H75 -0.0584 0.5359 0.198 0.047 Uiso calc U . R 1 . .
C C82 0.0149(4) 0.3875(2) 0.1307(2) 0.0318(17) Uani d . . . 1 . .
C C83 0.1195(4) 0.4133(2) 0.1270(2) 0.0292(16) Uani d . . . 1 . .
C C84 0.1874(4) 0.4136(3) 0.1277(3) 0.048(2) Uani d . . . 1 . .
H H84 0.2114 0.3855 0.1318 0.057 Uiso calc U . R 1 . .
C C85 0.2191(4) 0.4560(3) 0.1221(2) 0.046(2) Uani d . . . 1 . .
H H85 0.2656 0.4573 0.122 0.055 Uiso calc U . R 1 . .
C C86 0.1829(5) 0.4963(3) 0.1168(3) 0.051(2) Uani d . . . 1 . .
H H86 0.2051 0.5253 0.1137 0.061 Uiso calc U . R 1 . .
C C87 0.1158(4) 0.4956(3) 0.1157(2) 0.0379(19) Uani d . . . 1 . .
H H87 0.0921 0.5238 0.1116 0.046 Uiso calc U . R 1 . .
C C88 0.0825(4) 0.4537(3) 0.1205(2) 0.0319(17) Uani d . . . 1 . .
C C89 0.5528(7) 0.2857(5) 0.3934(5) 0.112(5) Uani d . . . 1 . .
H H89A 0.5739 0.2806 0.367 0.134 Uiso calc U . R 1 . .
H H89B 0.584 0.3036 0.4103 0.134 Uiso calc U . R 1 . .
C C90 0.9149(13) 0.0944(10) 0.4313(15) 0.148(17) Uani d . P . 0.5 . .
H H90A 0.9335 0.1179 0.4127 0.178 Uiso calc U P R 0.5 . .
H H90B 0.8841 0.1107 0.4496 0.178 Uiso calc U P R 0.5 . .
C C92 0.3194(11) 0 0 0.179(8) Uani d TU P S 1 . .
H H92A 0.3478 -0.0085 0.023 0.215 Uiso calc U P R 0.5 . .
H H92B 0.3478 0.0085 -0.023 0.215 Uiso calc U P R 0.5 . .
Cl Cl1 0.4830(2) 0.31993(18) 0.38621(17) 0.152(2) Uani d . . . 1 . .
Cl Cl2 0.5409(2) 0.23340(12) 0.41492(12) 0.1113(13) Uani d . . . 1 . .
Cl Cl3 0.9757(8) 0.0694(4) 0.4583(4) 0.186(5) Uani d . P . 0.5 . .
Cl Cl4 0.8741(7) 0.0530(6) 0.4049(4) 0.187(5) Uani d . P . 0.5 . .
N N1 0.1075(3) 0.22801(19) 0.16004(19) 0.0358(15) Uani d . . . 1 . .
H H1A 0.0682 0.2347 0.1508 0.043 Uiso calc U . R 1 . .
N N2 0.8170(3) 0.3765(2) 0.2007(2) 0.0384(16) Uani d . . . 1 . .
H H2A 0.8239 0.3484 0.1909 0.046 Uiso calc U . R 1 . .
N N3 0.8592(3) 0.2273(2) 0.18340(19) 0.0354(15) Uani d . . . 1 . .
H H3A 0.8464 0.235 0.2078 0.043 Uiso calc U . R 1 . .
N N4 0.0772(3) 0.3751(2) 0.13265(19) 0.0367(16) Uani d . . . 1 . .
H H4A 0.0906 0.3463 0.137 0.044 Uiso calc U . R 1 . .
O O1 0.1575(2) 0.29835(17) 0.14769(15) 0.0372(12) Uani d . . . 1 . .
O O2 0.1774(2) 0.26857(15) 0.24168(14) 0.0276(11) Uani d . . . 1 . .
H H2 0.1797 0.2934 0.2552 0.041 Uiso calc U . R 1 . .
O O3 0.8281(3) 0.36135(17) 0.26854(16) 0.0397(13) Uani d . . . 1 . .
O O4 0.9134(2) 0.45502(17) 0.25442(15) 0.0289(11) Uani d . . . 1 . .
H H4 0.9411 0.4511 0.2728 0.043 Uiso calc U . R 1 . .
O O5 0.8335(3) 0.29580(17) 0.15188(16) 0.0365(12) Uani d . . . 1 . .
O O6 0.9854(2) 0.26727(18) 0.13475(15) 0.0376(12) Uani d . . . 1 . .
H H6A 0.9757 0.2924 0.1465 0.056 Uiso calc U . R 1 . .
O O7 -0.0337(3) 0.36195(18) 0.13613(17) 0.0410(13) Uani d . . . 1 . .
O O8 -0.0090(2) 0.45734(16) 0.18831(13) 0.0284(11) Uani d . . . 1 . .
H H8A -0.0393 0.4602 0.2052 0.043 Uiso calc U . R 1 . .
S S1 0.34986(10) 0.21064(7) 0.17246(7) 0.0423(5) Uani d . . . 1 . .
S S2 0.70264(9) 0.49985(7) 0.27654(7) 0.0398(5) Uani d . . . 1 . .
S S3 0.86154(13) 0.20273(9) 0.03556(7) 0.0544(6) Uani d . . . 1 . .
S S4 -0.02263(13) 0.50221(8) 0.05766(6) 0.0522(6) Uani d . . . 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C77 C76 C81 . . 120.0
C77 C76 C67 . . 123.2(5)
C81 C76 C67 . . 116.4(5)
C78 C77 C76 . . 120.0
C78 C77 Br4 . . 117.0(4)
C76 C77 Br4 . . 123.0(4)
C77 C78 C79 . . 120.0
C77 C78 H78 . . 120.0
C79 C78 H78 . . 120.0
C80 C79 C78 . . 120.0
C80 C79 H79 . . 120.0
C78 C79 H79 . . 120.0
C79 C80 C81 . . 120.0
C79 C80 H80 . . 120.0
C81 C80 H80 . . 120.0
C80 C81 C76 . . 120.0
C80 C81 H81 . . 120.0
C76 C81 H81 . . 120.0
Cl6 C91 Cl5 . . 106.4(13)
Cl6 C91 H91A . . 110.5
Cl5 C91 H91A . . 110.5
Cl6 C91 H91B . . 110.5
Cl5 C91 H91B . . 110.5
H91A C91 H91B . . 108.6
C92 Cl7 Cl7 . 4 35.0(10)
C10 C1 C2 . . 115.7(6)
C10 C1 S1 . . 106.7(5)
C2 C1 S1 . . 112.0(5)
C10 C1 H1 . . 107.3
C2 C1 H1 . . 107.3
S1 C1 H1 . . 107.3
C22 C2 C16 . . 102.2(6)
C22 C2 C3 . . 114.0(6)
C16 C2 C3 . . 105.3(5)
C22 C2 C1 . . 117.9(6)
C16 C2 C1 . . 108.9(6)
C3 C2 C1 . . 107.7(6)
O2 C3 C4 . . 111.6(6)
O2 C3 C2 . . 109.2(5)
C4 C3 C2 . . 116.4(6)
O2 C3 H3 . . 106.3
C4 C3 H3 . . 106.3
C2 C3 H3 . . 106.3
C9 C4 C5 . . 119.2(7)
C9 C4 C3 . . 119.9(7)
C5 C4 C3 . . 120.8(6)
C4 C5 C6 . . 119.2(8)
C4 C5 S1 . . 125.1(6)
C6 C5 S1 . . 115.6(6)
C5 C6 C7 . . 120.9(8)
C5 C6 H6 . . 119.5
C7 C6 H6 . . 119.5
C8 C7 C6 . . 117.8(8)
C8 C7 H7 . . 121.1
C6 C7 H7 . . 121.1
C7 C8 C9 . . 122.1(8)
C7 C8 H8 . . 119.0
C9 C8 H8 . . 119.0
C4 C9 C8 . . 120.8(8)
C4 C9 H9 . . 119.6
C8 C9 H9 . . 119.6
C15 C10 C11 . . 116.6(8)
C15 C10 C1 . . 120.7(7)
C11 C10 C1 . . 122.5(7)
C10 C11 C12 . . 122.4(8)
C10 C11 Br1 . . 122.1(6)
C12 C11 Br1 . . 115.4(7)
C13 C12 C11 . . 118.9(9)
C13 C12 H12 . . 120.5
C11 C12 H12 . . 120.5
C14 C13 C12 . . 120.7(9)
C14 C13 H13 . . 119.6
C12 C13 H13 . . 119.6
C13 C14 C15 . . 119.9(8)
C13 C14 H14 . . 120.1
C15 C14 H14 . . 120.1
C10 C15 C14 . . 121.3(8)
C10 C15 H15 . . 119.4
C14 C15 H15 . . 119.4
O1 C16 N1 . . 125.6(7)
O1 C16 C2 . . 125.3(7)
N1 C16 C2 . . 109.1(6)
C18 C17 C22 . . 123.6(7)
C18 C17 N1 . . 126.3(7)
C22 C17 N1 . . 110.1(6)
C17 C18 C19 . . 116.2(8)
C17 C18 H18 . . 121.9
C19 C18 H18 . . 121.9
C20 C19 C18 . . 122.5(8)
C20 C19 H19 . . 118.8
C18 C19 H19 . . 118.8
C19 C20 C21 . . 120.4(7)
C19 C20 H20 . . 119.8
C21 C20 H20 . . 119.8
C20 C21 C22 . . 119.3(7)
C20 C21 H21 . . 120.4
C22 C21 H21 . . 120.4
C21 C22 C17 . . 117.9(7)
C21 C22 C2 . . 134.3(7)
C17 C22 C2 . . 107.7(6)
C32 C23 C24 . . 115.3(6)
C32 C23 S2 . . 107.1(5)
C24 C23 S2 . . 113.2(5)
C32 C23 H23 . . 106.9
C24 C23 H23 . . 106.9
S2 C23 H23 . . 106.9
C25 C24 C44 . . 116.7(5)
C25 C24 C38 . . 109.1(5)
C44 C24 C38 . . 101.2(6)
C25 C24 C23 . . 106.9(6)
C44 C24 C23 . . 116.6(6)
C38 C24 C23 . . 105.4(5)
O4 C25 C24 . . 108.1(5)
O4 C25 C26 . . 111.0(5)
C24 C25 C26 . . 113.8(6)
O4 C25 H25 . . 107.9
C24 C25 H25 . . 107.9
C26 C25 H25 . . 107.9
C27 C26 C31 . . 119.2(6)
C27 C26 C25 . . 121.5(7)
C31 C26 C25 . . 119.2(7)
C26 C27 C28 . . 119.6(8)
C26 C27 S2 . . 124.5(6)
C28 C27 S2 . . 115.7(6)
C29 C28 C27 . . 120.2(8)
C29 C28 H28 . . 119.9
C27 C28 H28 . . 119.9
C30 C29 C28 . . 121.3(8)
C30 C29 H29 . . 119.3
C28 C29 H29 . . 119.3
C29 C30 C31 . . 119.6(8)
C29 C30 H30 . . 120.2
C31 C30 H30 . . 120.2
C30 C31 C26 . . 120.0(8)
C30 C31 H31 . . 120.0
C26 C31 H31 . . 120.0
C33 C32 C37 . . 117.2(8)
C33 C32 C23 . . 121.1(8)
C37 C32 C23 . . 121.7(7)
C32 C33 C34 . . 123.6(9)
C32 C33 Br2 . . 122.9(7)
C34 C33 Br2 . . 113.4(7)
C33 C34 C35 . . 117.1(9)
C33 C34 H34 . . 121.5
C35 C34 H34 . . 121.5
C36 C35 C34 . . 120.4(10)
C36 C35 H35 . . 119.8
C34 C35 H35 . . 119.8
C35 C36 C37 . . 121.5(11)
C35 C36 H36 . . 119.2
C37 C36 H36 . . 119.2
C32 C37 C36 . . 120.1(9)
C32 C37 H37 . . 119.9
C36 C37 H37 . . 119.9
O3 C38 N2 . . 128.0(7)
O3 C38 C24 . . 124.0(7)
N2 C38 C24 . . 108.0(6)
C44 C39 C40 . . 123.0(7)
C44 C39 N2 . . 110.5(6)
C40 C39 N2 . . 126.5(7)
C39 C40 C41 . . 117.0(8)
C39 C40 H40 . . 121.5
C41 C40 H40 . . 121.5
C42 C41 C40 . . 121.2(8)
C42 C41 H41 . . 119.4
C40 C41 H41 . . 119.4
C41 C42 C43 . . 120.8(8)
C41 C42 H42 . . 119.6
C43 C42 H42 . . 119.6
C42 C43 C44 . . 119.3(8)
C42 C43 H43 . . 120.3
C44 C43 H43 . . 120.3
C39 C44 C43 . . 118.6(7)
C39 C44 C24 . . 108.8(6)
C43 C44 C24 . . 132.6(7)
C46 C45 C54 . . 115.3(6)
C46 C45 S3 . . 113.0(5)
C54 C45 S3 . . 105.8(5)
C46 C45 H45 . . 107.5
C54 C45 H45 . . 107.5
S3 C45 H45 . . 107.5
C60 C46 C45 . . 110.4(6)
C60 C46 C66 . . 100.9(6)
C45 C46 C66 . . 118.5(6)
C60 C46 C47 . . 105.3(6)
C45 C46 C47 . . 106.8(6)
C66 C46 C47 . . 114.1(6)
O6 C47 C48 . . 110.4(6)
O6 C47 C46 . . 110.2(6)
C48 C47 C46 . . 114.0(6)
O6 C47 H47 . . 107.3
C48 C47 H47 . . 107.3
C46 C47 H47 . . 107.3
C49 C48 C53 . . 118.2(8)
C49 C48 C47 . . 120.8(7)
C53 C48 C47 . . 120.9(8)
C50 C49 C48 . . 118.6(9)
C50 C49 S3 . . 116.0(8)
C48 C49 S3 . . 125.4(6)
C51 C50 C49 . . 122.7(11)
C51 C50 H50 . . 118.6
C49 C50 H50 . . 118.6
C52 C51 C50 . . 118.1(10)
C52 C51 H51 . . 121.0
C50 C51 H51 . . 121.0
C51 C52 C53 . . 121.8(11)
C51 C52 H52 . . 119.1
C53 C52 H52 . . 119.1
C52 C53 C48 . . 120.5(11)
C52 C53 H53 . . 119.8
C48 C53 H53 . . 119.8
C59 C54 C55 . . 119.5(9)
C59 C54 C45 . . 120.9(8)
C55 C54 C45 . . 119.3(8)
C54 C55 C56 . . 119.9(9)
C54 C55 Br3 . . 124.5(7)
C56 C55 Br3 . . 115.5(7)
C57 C56 C55 . . 121.5(10)
C57 C56 H56 . . 119.2
C55 C56 H56 . . 119.2
C56 C57 C58 . . 117.6(10)
C56 C57 H57 . . 121.2
C58 C57 H57 . . 121.2
C59 C58 C57 . . 121.0(10)
C59 C58 H58 . . 119.5
C57 C58 H58 . . 119.5
C54 C59 C58 . . 120.3(11)
C54 C59 H59 . . 119.8
C58 C59 H59 . . 119.8
O5 C60 N3 . . 125.4(7)
O5 C60 C46 . . 124.8(6)
N3 C60 C46 . . 109.8(6)
C62 C61 C66 . . 122.3(7)
C62 C61 N3 . . 128.4(7)
C66 C61 N3 . . 109.2(6)
C63 C62 C61 . . 119.1(8)
C63 C62 H62 . . 120.5
C61 C62 H62 . . 120.5
C62 C63 C64 . . 120.8(8)
C62 C63 H63 . . 119.6
C64 C63 H63 . . 119.6
C65 C64 C63 . . 118.4(8)
C65 C64 H64 . . 120.8
C63 C64 H64 . . 120.8
C66 C65 C64 . . 119.8(8)
C66 C65 H65 . . 120.1
C64 C65 H65 . . 120.1
C61 C66 C65 . . 119.6(7)
C61 C66 C46 . . 108.7(6)
C65 C66 C46 . . 131.7(7)
C76 C67 C68 . . 118.6(6)
C76 C67 S4 . . 108.5(5)
C68 C67 S4 . . 111.8(5)
C76 C67 H67 . . 105.7
C68 C67 H67 . . 105.7
S4 C67 H67 . . 105.7
C88 C68 C82 . . 102.2(6)
C88 C68 C67 . . 115.8(6)
C82 C68 C67 . . 106.6(6)
C88 C68 C69 . . 116.0(6)
C82 C68 C69 . . 108.7(6)
C67 C68 C69 . . 107.0(6)
O8 C69 C70 . . 112.4(6)
O8 C69 C68 . . 107.2(5)
C70 C69 C68 . . 114.4(6)
O8 C69 H69 . . 107.5
C70 C69 H69 . . 107.5
C68 C69 H69 . . 107.5
C75 C70 C71 . . 116.8(6)
C75 C70 C69 . . 120.1(7)
C71 C70 C69 . . 123.0(6)
C72 C71 C70 . . 121.0(8)
C72 C71 S4 . . 115.5(6)
C70 C71 S4 . . 123.5(6)
C71 C72 C73 . . 119.6(9)
C71 C72 H72 . . 120.2
C73 C72 H72 . . 120.2
C74 C73 C72 . . 121.4(8)
C74 C73 H73 . . 119.3
C72 C73 H73 . . 119.3
C73 C74 C75 . . 118.9(8)
C73 C74 H74 . . 120.6
C75 C74 H74 . . 120.6
C70 C75 C74 . . 122.2(8)
C70 C75 H75 . . 118.9
C74 C75 H75 . . 118.9
O7 C82 N4 . . 127.0(7)
O7 C82 C68 . . 125.0(6)
N4 C82 C68 . . 108.0(7)
C84 C83 C88 . . 122.5(7)
C84 C83 N4 . . 128.1(7)
C88 C83 N4 . . 109.4(6)
C85 C84 C83 . . 118.1(8)
C85 C84 H84 . . 120.9
C83 C84 H84 . . 120.9
C86 C85 C84 . . 119.7(8)
C86 C85 H85 . . 120.1
C84 C85 H85 . . 120.1
C87 C86 C85 . . 121.7(8)
C87 C86 H86 . . 119.1
C85 C86 H86 . . 119.1
C86 C87 C88 . . 120.0(8)
C86 C87 H87 . . 120.0
C88 C87 H87 . . 120.0
C87 C88 C83 . . 117.9(7)
C87 C88 C68 . . 134.2(7)
C83 C88 C68 . . 107.9(6)
Cl2 C89 Cl1 . . 116.1(7)
Cl2 C89 H89A . . 108.3
Cl1 C89 H89A . . 108.3
Cl2 C89 H89B . . 108.3
Cl1 C89 H89B . . 108.3
H89A C89 H89B . . 107.4
Cl3 C90 Cl4 . . 110.0(18)
Cl3 C90 H90A . . 109.7
Cl4 C90 H90A . . 109.7
Cl3 C90 H90B . . 109.7
Cl4 C90 H90B . . 109.7
H90A C90 H90B . . 108.2
Cl7 C92 Cl7 . 4 110.0(19)
Cl7 C92 H92A . . 109.7
Cl7 C92 H92A 4 . 109.7
Cl7 C92 H92B . . 109.7
Cl7 C92 H92B 4 . 109.7
H92A C92 H92B . . 108.2
C16 N1 C17 . . 110.9(6)
C16 N1 H1A . . 124.6
C17 N1 H1A . . 124.6
C38 N2 C39 . . 111.2(6)
C38 N2 H2A . . 124.4
C39 N2 H2A . . 124.4
C60 N3 C61 . . 111.4(6)
C60 N3 H3A . . 124.3
C61 N3 H3A . . 124.3
C82 N4 C83 . . 112.2(6)
C82 N4 H4A . . 123.9
C83 N4 H4A . . 123.9
C3 O2 H2 . . 109.5
C25 O4 H4 . . 109.5
C47 O6 H6A . . 109.5
C69 O8 H8A . . 109.5
C5 S1 C1 . . 103.7(3)
C27 S2 C23 . . 102.9(3)
C49 S3 C45 . . 102.4(4)
C71 S4 C67 . . 102.5(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C76 C77 . 1.39
C76 C81 . 1.39
C76 C67 . 1.500(9)
C77 C78 . 1.39
C77 Br4 . 1.875(6)
C78 C79 . 1.39
C78 H78 . 0.95
C79 C80 . 1.39
C79 H79 . 0.95
C80 C81 . 1.39
C80 H80 . 0.95
C81 H81 . 0.95
C91 Cl6 . 1.74(2)
C91 Cl5 . 1.79(2)
C91 H91A . 0.99
C91 H91B . 0.99
Cl7 C92 . 1.474(16)
Cl7 Cl7 4 2.414(14)
Br1 C11 . 1.911(8)
Br2 C33 . 1.908(10)
Br3 C55 . 1.883(9)
C1 C10 . 1.507(11)
C1 C2 . 1.547(10)
C1 S1 . 1.821(7)
C1 H1 . 1.0
C2 C22 . 1.518(10)
C2 C16 . 1.533(10)
C2 C3 . 1.542(10)
C3 O2 . 1.425(8)
C3 C4 . 1.521(10)
C3 H3 . 1.0
C4 C9 . 1.373(11)
C4 C5 . 1.399(11)
C5 C6 . 1.399(11)
C5 S1 . 1.743(8)
C6 C7 . 1.408(13)
C6 H6 . 0.95
C7 C8 . 1.362(13)
C7 H7 . 0.95
C8 C9 . 1.379(11)
C8 H8 . 0.95
C9 H9 . 0.95
C10 C15 . 1.380(11)
C10 C11 . 1.390(11)
C11 C12 . 1.393(12)
C12 C13 . 1.370(13)
C12 H12 . 0.95
C13 C14 . 1.353(13)
C13 H13 . 0.95
C14 C15 . 1.410(12)
C14 H14 . 0.95
C15 H15 . 0.95
C16 O1 . 1.226(8)
C16 N1 . 1.350(9)
C17 C18 . 1.368(10)
C17 C22 . 1.401(10)
C17 N1 . 1.410(9)
C18 C19 . 1.377(12)
C18 H18 . 0.95
C19 C20 . 1.368(12)
C19 H19 . 0.95
C20 C21 . 1.383(11)
C20 H20 . 0.95
C21 C22 . 1.386(10)
C21 H21 . 0.95
C23 C32 . 1.544(11)
C23 C24 . 1.562(10)
C23 S2 . 1.811(7)
C23 H23 . 1.0
C24 C25 . 1.516(10)
C24 C44 . 1.535(10)
C24 C38 . 1.551(9)
C25 O4 . 1.436(8)
C25 C26 . 1.530(9)
C25 H25 . 1.0
C26 C27 . 1.382(11)
C26 C31 . 1.407(11)
C27 C28 . 1.387(11)
C27 S2 . 1.770(8)
C28 C29 . 1.380(13)
C28 H28 . 0.95
C29 C30 . 1.345(13)
C29 H29 . 0.95
C30 C31 . 1.396(11)
C30 H30 . 0.95
C31 H31 . 0.95
C32 C33 . 1.370(11)
C32 C37 . 1.376(12)
C33 C34 . 1.387(12)
C34 C35 . 1.403(16)
C34 H34 . 0.95
C35 C36 . 1.323(15)
C35 H35 . 0.95
C36 C37 . 1.402(14)
C36 H36 . 0.95
C37 H37 . 0.95
C38 O3 . 1.206(9)
C38 N2 . 1.363(10)
C39 C44 . 1.365(10)
C39 C40 . 1.368(11)
C39 N2 . 1.413(10)
C40 C41 . 1.394(12)
C40 H40 . 0.95
C41 C42 . 1.343(13)
C41 H41 . 0.95
C42 C43 . 1.381(12)
C42 H42 . 0.95
C43 C44 . 1.383(10)
C43 H43 . 0.95
C45 C46 . 1.532(10)
C45 C54 . 1.553(12)
C45 S3 . 1.809(8)
C45 H45 . 1.0
C46 C60 . 1.520(10)
C46 C66 . 1.533(10)
C46 C47 . 1.540(11)
C47 O6 . 1.433(9)
C47 C48 . 1.512(11)
C47 H47 . 1.0
C48 C49 . 1.402(12)
C48 C53 . 1.413(12)
C49 C50 . 1.399(13)
C49 S3 . 1.752(10)
C50 C51 . 1.372(17)
C50 H50 . 0.95
C51 C52 . 1.369(18)
C51 H51 . 0.95
C52 C53 . 1.373(15)
C52 H52 . 0.95
C53 H53 . 0.95
C54 C59 . 1.370(12)
C54 C55 . 1.406(13)
C55 C56 . 1.428(13)
C56 C57 . 1.354(14)
C56 H56 . 0.95
C57 C58 . 1.445(17)
C57 H57 . 0.95
C58 C59 . 1.402(16)
C58 H58 . 0.95
C59 H59 . 0.95
C60 O5 . 1.240(8)
C60 N3 . 1.328(9)
C61 C62 . 1.368(11)
C61 C66 . 1.372(11)
C61 N3 . 1.417(9)
C62 C63 . 1.351(12)
C62 H62 . 0.95
C63 C64 . 1.431(14)
C63 H63 . 0.95
C64 C65 . 1.393(12)
C64 H64 . 0.95
C65 C66 . 1.377(11)
C65 H65 . 0.95
C67 C68 . 1.553(11)
C67 S4 . 1.827(8)
C67 H67 . 1.0
C68 C88 . 1.494(11)
C68 C82 . 1.546(10)
C68 C69 . 1.555(9)
C69 O8 . 1.420(8)
C69 C70 . 1.508(10)
C69 H69 . 1.0
C70 C75 . 1.375(10)
C70 C71 . 1.414(11)
C71 C72 . 1.363(12)
C71 S4 . 1.782(8)
C72 C73 . 1.386(14)
C72 H72 . 0.95
C73 C74 . 1.340(14)
C73 H73 . 0.95
C74 C75 . 1.397(11)
C74 H74 . 0.95
C75 H75 . 0.95
C82 O7 . 1.245(9)
C82 N4 . 1.323(10)
C83 C84 . 1.387(11)
C83 C88 . 1.396(10)
C83 N4 . 1.402(9)
C84 C85 . 1.387(12)
C84 H84 . 0.95
C85 C86 . 1.380(13)
C85 H85 . 0.95
C86 C87 . 1.372(13)
C86 H86 . 0.95
C87 C88 . 1.385(11)
C87 H87 . 0.95
C89 Cl2 . 1.673(13)
C89 Cl1 . 1.747(15)
C89 H89A . 0.99
C89 H89B . 0.99
C90 Cl3 . 1.69(3)
C90 Cl4 . 1.69(4)
C90 H90A . 0.99
C90 H90B . 0.99
C92 Cl7 4 1.474(16)
C92 H92A . 0.99
C92 H92B . 0.99
N1 H1A . 0.88
N2 H2A . 0.88
N3 H3A . 0.88
N4 H4A . 0.88
O2 H2 . 0.84
O4 H4 . 0.84
O6 H6A . 0.84
O8 H8A . 0.84
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.012 1467 564 ' '
2 0.696 0.193 0.007 11 1 ' '
3 0.304 0.193 0.493 12 1 ' '
4 0.202 0.312 -0.008 12 1 ' '
5 0.798 0.312 0.508 13 1 ' '
6 0.500 0.500 0.008 1463 564 ' '
7 0.196 0.693 0.007 11 1 ' '
8 0.804 0.693 0.493 12 1 ' '
9 0.696 0.807 -0.007 11 1 ' '
10 0.304 0.807 0.507 11 1 ' '
