#------------------------------------------------------------------------------
#$Date: 2026-06-02 02:59:50 +0200 (Tue 02 de Jun de 2026) $
#$Revision: 306159 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/20/7252064.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_7252064
loop_
_publ_author_name
'Chen, Hao'
'Ding, Jiaxin'
'Tang, Yirong'
'Zhang, Zongqi'
_publ_section_title
;
 Synthesis and Structural Characterization of a Nonaromatic
 Dithia-di-2,6-naphthioctaphyrin(1.0.0.1.1.0.0.1)
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D6CP01024E
_journal_year                    2026
_chemical_formula_moiety         'C84 H68 N4 S2, 3[CHCl3]'
_chemical_formula_sum            'C87 H71 Cl9 N4 S2'
_chemical_formula_weight         1555.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2026-01-07 deposited with the CCDC.	2026-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                95.993(2)
_cell_angle_beta                 103.731(2)
_cell_angle_gamma                94.466(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5455(5)
_cell_length_b                   14.0485(5)
_cell_length_c                   22.4224(8)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    215.00
_cell_measurement_theta_max      66.274
_cell_measurement_theta_min      3.181
_cell_volume                     4098.9(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      215.00
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1128
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            75505
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.403
_diffrn_reflns_theta_min         2.045
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.643
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.4835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1293 before and 0.0740 after correction.
The Ratio of minimum to maximum transmission is 0.6423.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     823
_refine_ls_number_reflns         14677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1149P)²+0.8795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2174
_refine_ls_wR_factor_ref         0.2413
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9460
_reflns_number_total             14677
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6cp01024e2.cif
_cod_data_source_block           1210-1
_cod_database_code               7252064
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.515
_shelx_estimated_absorpt_t_min   0.338
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C41(H41), C25(H25), C22(H22), C15(H15), C19(H19), C31(H31),
 C54(H54), C39(H39), C20(H20), C35(H35), C42(H42), C51(H51), C48(H48), C30(H30),
  C73(H73), C10(H10), C70(H70), C36(H36), C71(H71), C50(H50), C16(H16),
 C45(H45), C56(H56), C65(H65), C11(H11), C46(H46), C63(H63), C2(H2), C76(H76),
 C6(H6), C78(H78)
2.b Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C7(H7A,H7B,
 H7C), C82(H82A,H82B,H82C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C80(H80A,
 H80B,H80C), C83(H83A,H83B,H83C), C68(H68A,H68B,H68C), C84(H84A,H84B,H84C),
 C81(H81A,H81B,H81C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 320 electrons were 
found in a volume of 1214Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3[CHCl3] per formula unit 
which account for 348 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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
S2 S 0.06134(6) 0.63300(6) 0.73863(4) 0.0661(2) Uani 1 1 d . . . . .
S1 S 0.69430(6) 0.09110(6) 0.74030(4) 0.0732(2) Uani 1 1 d . . . . .
N4 N 0.1343(2) 0.5312(2) 0.84054(13) 0.0708(7) Uani 1 1 d . . . . .
N3 N 0.1588(2) 0.6168(2) 0.64294(14) 0.0734(7) Uani 1 1 d . . . . .
N1 N 0.7431(2) 0.2408(2) 0.84079(14) 0.0721(7) Uani 1 1 d . . . . .
N2 N 0.4938(2) 0.06595(19) 0.65706(14) 0.0737(7) Uani 1 1 d . . . . .
C23 C 0.2865(3) 0.4476(2) 0.87028(15) 0.0688(8) Uani 1 1 d . . . . .
C9 C 0.6920(3) -0.0064(2) 0.68614(18) 0.0738(9) Uani 1 1 d . . . . .
C40 C 0.2668(2) 0.3400(2) 0.64001(14) 0.0647(7) Uani 1 1 d . . . . .
C24 C 0.1910(3) 0.4819(2) 0.87985(14) 0.0666(7) Uani 1 1 d . . . . .
C29 C -0.0218(2) 0.6534(2) 0.78524(16) 0.0675(8) Uani 1 1 d . . . . .
C26 C 0.0613(3) 0.5125(2) 0.92337(16) 0.0707(8) Uani 1 1 d . . . . .
H26 H 0.015711 0.515766 0.949074 0.085 Uiso 1 1 calc R U . . .
C41 C 0.2091(3) 0.2552(3) 0.64528(19) 0.0778(9) Uani 1 1 d . . . . .
H41 H 0.140890 0.257578 0.647592 0.093 Uiso 1 1 calc R U . . .
C43 C 0.3521(2) 0.1641(2) 0.64594(15) 0.0678(8) Uani 1 1 d . . . . .
C32 C 0.0079(2) 0.7128(2) 0.68985(16) 0.0679(8) Uani 1 1 d . . . . .
C25 C 0.1472(3) 0.4682(2) 0.93210(15) 0.0706(8) Uani 1 1 d . . . . .
H25 H 0.173831 0.434813 0.965531 0.085 Uiso 1 1 calc R U . . .
C8 C 0.5993(3) -0.0630(2) 0.65203(17) 0.0725(8) Uani 1 1 d . . . . .
C33 C 0.0493(3) 0.7444(2) 0.64093(16) 0.0693(8) Uani 1 1 d . . . . .
C21 C 0.4539(3) 0.3967(2) 0.91231(15) 0.0691(8) Uani 1 1 d . . . . .
C61 C -0.0946(3) 0.6423(3) 0.87668(18) 0.0754(9) Uani 1 1 d . . . . .
C34 C 0.1249(3) 0.7012(2) 0.62150(16) 0.0704(8) Uani 1 1 d . . . . .
C22 C 0.3601(2) 0.4283(2) 0.91958(15) 0.0690(8) Uani 1 1 d . . . . .
H22 H 0.348171 0.436178 0.959330 0.083 Uiso 1 1 calc R U . . .
C49 C 0.3718(2) 0.3348(2) 0.63887(16) 0.0672(8) Uani 1 1 d . . . . .
C4 C 0.6095(3) -0.1637(2) 0.62559(18) 0.0758(9) Uani 1 1 d . . . . .
C44 C 0.3952(3) 0.0710(2) 0.64357(16) 0.0703(8) Uani 1 1 d . . . . .
C38 C 0.2827(3) 0.5089(2) 0.62613(16) 0.0709(8) Uani 1 1 d . . . . .
C15 C 0.9040(3) 0.2917(3) 0.90679(19) 0.0833(10) Uani 1 1 d . . . . .
H15 H 0.975173 0.299569 0.923116 0.100 Uiso 1 1 calc R U . . .
C18 C 0.6378(3) 0.3339(2) 0.89473(16) 0.0714(8) Uani 1 1 d . . . . .
C28 C -0.0188(2) 0.6116(2) 0.84099(16) 0.0680(8) Uani 1 1 d . . . . .
C13 C 0.8870(2) 0.1675(2) 0.81463(17) 0.0730(8) Uani 1 1 d . . . . .
C27 C 0.0535(2) 0.5542(2) 0.86633(15) 0.0680(8) Uani 1 1 d . . . . .
C52 C 0.0087(3) 0.8302(2) 0.61307(16) 0.0677(8) Uani 1 1 d . . . . .
C17 C 0.7360(3) 0.3022(2) 0.88771(16) 0.0723(8) Uani 1 1 d . . . . .
C19 C 0.6225(3) 0.3542(3) 0.95457(17) 0.0784(9) Uani 1 1 d . . . . .
H19 H 0.675306 0.347772 0.989214 0.094 Uiso 1 1 calc R U . . .
C31 C -0.0735(3) 0.7497(3) 0.7088(2) 0.0868(11) Uani 1 1 d . . . . .
H31 H -0.113254 0.793544 0.687702 0.104 Uiso 1 1 calc R U . . .
C54 C 0.0033(3) 1.0001(3) 0.6169(2) 0.0807(10) Uani 1 1 d . . . . .
H54 H 0.027037 1.062820 0.636738 0.097 Uiso 1 1 calc R U . . .
C39 C 0.2262(3) 0.4282(2) 0.63477(15) 0.0692(8) Uani 1 1 d . . . . .
H39 H 0.158367 0.432361 0.637240 0.083 Uiso 1 1 calc R U . . .
C53 C 0.0446(3) 0.9224(2) 0.64435(17) 0.0718(8) Uani 1 1 d . . . . .
C20 C 0.5320(3) 0.3830(3) 0.96304(16) 0.0766(9) Uani 1 1 d . . . . .
H20 H 0.522310 0.393663 1.003243 0.092 Uiso 1 1 calc R U . . .
C14 C 0.8479(2) 0.2311(2) 0.85198(17) 0.0729(8) Uani 1 1 d . . . . .
C35 C 0.1851(3) 0.7327(3) 0.58020(18) 0.0813(10) Uani 1 1 d . . . . .
H35 H 0.176986 0.786606 0.558665 0.098 Uiso 1 1 calc R U . . .
C55 C -0.0706(3) 0.9882(3) 0.5621(2) 0.0906(12) Uani 1 1 d . . . . .
C37 C 0.2343(3) 0.5973(2) 0.61732(16) 0.0728(8) Uani 1 1 d . . . . .
C42 C 0.2500(3) 0.1694(3) 0.64710(19) 0.0787(9) Uani 1 1 d . . . . .
H42 H 0.209017 0.113313 0.649164 0.094 Uiso 1 1 calc R U . . .
C51 C 0.3861(3) 0.5034(3) 0.6248(2) 0.0860(11) Uani 1 1 d . . . . .
H51 H 0.425719 0.558331 0.619407 0.103 Uiso 1 1 calc R U . . .
C48 C 0.4117(3) 0.2461(2) 0.64270(16) 0.0727(8) Uani 1 1 d . . . . .
H48 H 0.480878 0.242539 0.643046 0.087 Uiso 1 1 calc R U . . .
C72 C 0.4691(2) 0.3806(3) 0.85169(16) 0.0714(8) Uani 1 1 d . . . . .
C30 C -0.0907(3) 0.7160(3) 0.76162(19) 0.0867(11) Uani 1 1 d . . . . .
H30 H -0.143613 0.733789 0.779624 0.104 Uiso 1 1 calc R U . . .
C73 C 0.5600(3) 0.3455(3) 0.84430(16) 0.0731(8) Uani 1 1 d . . . . .
H73 H 0.568414 0.329482 0.804170 0.088 Uiso 1 1 calc R U . . .
C75 C 1.0614(3) 0.2193(3) 0.8017(2) 0.0914(11) Uani 1 1 d . . . . .
C74 C 1.0004(3) 0.1614(3) 0.82846(19) 0.0812(10) Uani 1 1 d . . . . .
C10 C 0.7899(3) -0.0263(3) 0.68452(19) 0.0796(9) Uani 1 1 d . . . . .
H10 H 0.803995 -0.075504 0.656962 0.095 Uiso 1 1 calc R U . . .
C62 C -0.1927(3) 0.5934(3) 0.8622(2) 0.0863(11) Uani 1 1 d . . . . .
C70 C 0.3048(3) 0.4356(3) 0.81127(17) 0.0842(10) Uani 1 1 d . . . . .
H70 H 0.255957 0.451477 0.777433 0.101 Uiso 1 1 calc R U . . .
C36 C 0.2550(3) 0.6697(3) 0.5787(2) 0.0869(11) Uani 1 1 d . . . . .
H36 H 0.306506 0.672015 0.557028 0.104 Uiso 1 1 calc R U . . .
C66 C -0.0653(3) 0.7210(3) 0.92224(19) 0.0825(10) Uani 1 1 d . . . . .
C71 C 0.3920(3) 0.4014(3) 0.80179(17) 0.0874(11) Uani 1 1 d . . . . .
H71 H 0.400816 0.391510 0.761360 0.105 Uiso 1 1 calc R U . . .
C12 C 0.8261(3) 0.1010(2) 0.76366(17) 0.0729(8) Uani 1 1 d . . . . .
C3 C 0.6084(3) -0.1841(3) 0.5633(2) 0.0883(11) Uani 1 1 d . . . . .
C57 C -0.0659(3) 0.8163(3) 0.55842(17) 0.0816(10) Uani 1 1 d . . . . .
C50 C 0.4287(3) 0.4194(3) 0.6314(2) 0.0864(11) Uani 1 1 d . . . . .
H50 H 0.497746 0.417485 0.630848 0.104 Uiso 1 1 calc R U . . .
C47 C 0.5057(3) -0.0313(2) 0.64285(18) 0.0750(9) Uani 1 1 d . . . . .
C16 C 0.8341(3) 0.3350(3) 0.9300(2) 0.0893(11) Uani 1 1 d . . . . .
H16 H 0.846438 0.378148 0.966579 0.107 Uiso 1 1 calc R U . . .
C64 C -0.2349(4) 0.7044(4) 0.9415(3) 0.1054(15) Uani 1 1 d . . . . .
C45 C 0.3372(3) -0.0228(3) 0.6212(2) 0.0861(10) Uani 1 1 d . . . . .
H45 H 0.265737 -0.036545 0.610060 0.103 Uiso 1 1 calc R U . . .
C56 C -0.1054(3) 0.8974(3) 0.53321(19) 0.0930(12) Uani 1 1 d . . . . .
H56 H -0.156428 0.888745 0.495901 0.112 Uiso 1 1 calc R U . . .
C5 C 0.6232(3) -0.2362(3) 0.6647(2) 0.0823(10) Uani 1 1 d . . . . .
C65 C -0.1377(4) 0.7508(4) 0.9533(2) 0.1033(14) Uani 1 1 d . . . . .
H65 H -0.119248 0.804934 0.983562 0.124 Uiso 1 1 calc R U . . .
C11 C 0.8648(3) 0.0340(3) 0.7277(2) 0.0828(10) Uani 1 1 d . . . . .
H11 H 0.935060 0.029957 0.732378 0.099 Uiso 1 1 calc R U . . .
C46 C 0.4066(3) -0.0855(3) 0.6198(2) 0.0867(10) Uani 1 1 d . . . . .
H46 H 0.393240 -0.151970 0.606300 0.104 Uiso 1 1 calc R U . . .
C63 C -0.2624(3) 0.6271(4) 0.8963(3) 0.1050(15) Uani 1 1 d . . . . .
H63 H -0.328951 0.595454 0.887527 0.126 Uiso 1 1 calc R U . . .
C60 C 0.1228(3) 0.9385(3) 0.70560(19) 0.0892(11) Uani 1 1 d . . . . .
H60A H 0.097636 0.904092 0.735259 0.134 Uiso 1 1 calc R U . . .
H60B H 0.134983 1.006754 0.720571 0.134 Uiso 1 1 calc R U . . .
H60C H 0.186092 0.915034 0.700444 0.134 Uiso 1 1 calc R U . . .
C67 C 0.0364(4) 0.7762(3) 0.9351(2) 0.1007(13) Uani 1 1 d . . . . .
H67A H 0.089004 0.733383 0.945740 0.151 Uiso 1 1 calc R U . . .
H67B H 0.043455 0.826560 0.969290 0.151 Uiso 1 1 calc R U . . .
H67C H 0.043707 0.804748 0.898578 0.151 Uiso 1 1 calc R U . . .
C79 C 1.0443(3) 0.0954(3) 0.8663(2) 0.1005(13) Uani 1 1 d . . . . .
C2 C 0.6199(4) -0.2778(3) 0.5407(2) 0.1035(14) Uani 1 1 d . . . . .
H2 H 0.619143 -0.291889 0.498713 0.124 Uiso 1 1 calc R U . . .
C76 C 1.1645(3) 0.2087(4) 0.8112(3) 0.1133(17) Uani 1 1 d . . . . .
H76 H 1.204672 0.247485 0.792339 0.136 Uiso 1 1 calc R U . . .
C69 C -0.2240(3) 0.5108(4) 0.8123(3) 0.1132(16) Uani 1 1 d . . . . .
H69A H -0.215086 0.531155 0.773659 0.170 Uiso 1 1 calc R U . . .
H69B H -0.295272 0.488222 0.807602 0.170 Uiso 1 1 calc R U . . .
H69C H -0.182148 0.459186 0.822884 0.170 Uiso 1 1 calc R U . . .
C1 C 0.6321(4) -0.3499(3) 0.5774(2) 0.1000(13) Uani 1 1 d . . . . .
C7 C 0.6255(4) -0.2160(3) 0.7326(2) 0.1089(14) Uani 1 1 d . . . . .
H7A H 0.684015 -0.170206 0.753264 0.163 Uiso 1 1 calc R U . . .
H7B H 0.630793 -0.275422 0.751072 0.163 Uiso 1 1 calc R U . . .
H7C H 0.563257 -0.189475 0.736979 0.163 Uiso 1 1 calc R U . . .
C6 C 0.6332(3) -0.3287(3) 0.6389(2) 0.0933(12) Uani 1 1 d . . . . .
H6 H 0.641020 -0.378085 0.664349 0.112 Uiso 1 1 calc R U . . .
C82 C 1.0155(4) 0.2928(4) 0.7624(3) 0.1192(16) Uani 1 1 d . . . . .
H82A H 0.965914 0.260416 0.725883 0.179 Uiso 1 1 calc R U . . .
H82B H 1.069042 0.329651 0.749842 0.179 Uiso 1 1 calc R U . . .
H82C H 0.981952 0.335763 0.785947 0.179 Uiso 1 1 calc R U . . .
C58 C -0.1067(4) 0.7169(4) 0.5250(2) 0.1165(16) Uani 1 1 d . . . . .
H58A H -0.168485 0.720839 0.493341 0.175 Uiso 1 1 calc R U . . .
H58B H -0.122106 0.675452 0.554349 0.175 Uiso 1 1 calc R U . . .
H58C H -0.055831 0.690666 0.505972 0.175 Uiso 1 1 calc R U . . .
C59 C -0.1140(5) 1.0744(4) 0.5346(3) 0.135(2) Uani 1 1 d . . . . .
H59A H -0.176390 1.085518 0.547056 0.203 Uiso 1 1 calc R U . . .
H59B H -0.128752 1.062314 0.489807 0.203 Uiso 1 1 calc R U . . .
H59C H -0.064562 1.130758 0.549249 0.203 Uiso 1 1 calc R U . . .
C77 C 1.2096(4) 0.1439(4) 0.8470(3) 0.1203(19) Uani 1 1 d . . . . .
C80 C 0.9809(4) 0.0334(4) 0.8980(3) 0.139(2) Uani 1 1 d . . . . .
H80A H 0.948439 -0.023560 0.869820 0.208 Uiso 1 1 calc R U . . .
H80B H 0.928927 0.069783 0.909665 0.208 Uiso 1 1 calc R U . . .
H80C H 1.024851 0.014469 0.934685 0.208 Uiso 1 1 calc R U . . .
C78 C 1.1485(4) 0.0874(4) 0.8749(3) 0.1248(19) Uani 1 1 d . . . . .
H78 H 1.178449 0.042744 0.900159 0.150 Uiso 1 1 calc R U . . .
C83 C 0.5976(5) -0.1063(4) 0.5207(2) 0.1175(16) Uani 1 1 d . . . . .
H83A H 0.526172 -0.095858 0.507313 0.176 Uiso 1 1 calc R U . . .
H83B H 0.622852 -0.126380 0.484819 0.176 Uiso 1 1 calc R U . . .
H83C H 0.636858 -0.046977 0.542633 0.176 Uiso 1 1 calc R U . . .
C68 C -0.3130(5) 0.7412(5) 0.9752(3) 0.160(3) Uani 1 1 d . . . . .
H68A H -0.293095 0.730454 1.018225 0.240 Uiso 1 1 calc R U . . .
H68B H -0.379907 0.707045 0.955868 0.240 Uiso 1 1 calc R U . . .
H68C H -0.315672 0.809559 0.972764 0.240 Uiso 1 1 calc R U . . .
C84 C 0.6488(5) -0.4501(3) 0.5519(3) 0.145(2) Uani 1 1 d . . . . .
H84A H 0.583281 -0.488556 0.535945 0.218 Uiso 1 1 calc R U . . .
H84B H 0.690447 -0.480159 0.584694 0.218 Uiso 1 1 calc R U . . .
H84C H 0.683252 -0.445748 0.518878 0.218 Uiso 1 1 calc R U . . .
C81 C 1.3228(4) 0.1306(5) 0.8565(4) 0.170(3) Uani 1 1 d . . . . .
H81A H 1.330637 0.075858 0.828474 0.255 Uiso 1 1 calc R U . . .
H81B H 1.350664 0.119307 0.898896 0.255 Uiso 1 1 calc R U . . .
H81C H 1.359047 0.188086 0.848255 0.255 Uiso 1 1 calc R U . . .
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
C32 S2 C29 91.81(15) . . ?
C9 S1 C12 91.55(16) . . ?
C24 N4 C27 105.7(3) . . ?
C37 N3 C34 106.1(3) . . ?
C17 N1 C14 103.9(3) . . ?
C44 N2 C47 105.5(3) . . ?
C22 C23 C24 120.1(3) . . ?
C22 C23 C70 118.8(3) . . ?
C70 C23 C24 121.1(3) . . ?
C8 C9 S1 122.9(3) . . ?
C10 C9 S1 111.3(3) . . ?
C10 C9 C8 125.6(3) . . ?
C41 C40 C49 118.0(3) . . ?
C39 C40 C41 123.0(3) . . ?
C39 C40 C49 118.9(3) . . ?
N4 C24 C23 122.3(3) . . ?
N4 C24 C25 111.4(3) . . ?
C25 C24 C23 126.2(3) . . ?
C28 C29 S2 124.2(2) . . ?
C30 C29 S2 111.0(3) . . ?
C30 C29 C28 124.8(3) . . ?
C25 C26 H26 127.0 . . ?
C25 C26 C27 105.9(3) . . ?
C27 C26 H26 127.0 . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.3(3) . . ?
C42 C41 H41 119.4 . . ?
C42 C43 C44 121.2(3) . . ?
C48 C43 C44 119.1(3) . . ?
C48 C43 C42 119.5(3) . . ?
C33 C32 S2 124.4(2) . . ?
C31 C32 S2 110.4(2) . . ?
C31 C32 C33 124.9(3) . . ?
C24 C25 H25 126.6 . . ?
C26 C25 C24 106.9(3) . . ?
C26 C25 H25 126.6 . . ?
C9 C8 C4 116.4(3) . . ?
C47 C8 C9 124.1(3) . . ?
C47 C8 C4 119.5(3) . . ?
C32 C33 C52 117.2(3) . . ?
C34 C33 C32 122.3(3) . . ?
C34 C33 C52 120.4(3) . . ?
C22 C21 C72 118.6(3) . . ?
C20 C21 C22 121.9(3) . . ?
C20 C21 C72 119.5(3) . . ?
C62 C61 C28 119.7(4) . . ?
C66 C61 C28 118.5(3) . . ?
C66 C61 C62 121.8(4) . . ?
N3 C34 C35 109.2(3) . . ?
C33 C34 N3 121.8(3) . . ?
C33 C34 C35 129.0(3) . . ?
C23 C22 C21 121.8(3) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C48 C49 C40 118.9(3) . . ?
C48 C49 C50 123.1(3) . . ?
C50 C49 C40 118.0(3) . . ?
C3 C4 C8 120.1(3) . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 C8 119.5(3) . . ?
N2 C44 C43 121.7(3) . . ?
N2 C44 C45 112.3(3) . . ?
C45 C44 C43 125.8(3) . . ?
C39 C38 C37 119.3(3) . . ?
C39 C38 C51 118.9(3) . . ?
C51 C38 C37 121.7(3) . . ?
C14 C15 H15 127.1 . . ?
C16 C15 H15 127.1 . . ?
C16 C15 C14 105.8(3) . . ?
C19 C18 C17 119.2(3) . . ?
C73 C18 C17 122.0(3) . . ?
C73 C18 C19 118.7(3) . . ?
C29 C28 C61 116.0(3) . . ?
C27 C28 C29 124.7(3) . . ?
C27 C28 C61 119.0(3) . . ?
C14 C13 C74 119.7(3) . . ?
C14 C13 C12 124.6(3) . . ?
C12 C13 C74 115.7(3) . . ?
N4 C27 C26 110.0(3) . . ?
C28 C27 N4 123.3(3) . . ?
C28 C27 C26 126.6(3) . . ?
C53 C52 C33 119.3(3) . . ?
C57 C52 C33 119.2(3) . . ?
C57 C52 C53 121.5(3) . . ?
N1 C17 C18 122.6(3) . . ?
N1 C17 C16 112.7(3) . . ?
C16 C17 C18 124.7(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C32 C31 H31 123.1 . . ?
C30 C31 C32 113.7(3) . . ?
C30 C31 H31 123.1 . . ?
C53 C54 H54 118.8 . . ?
C55 C54 H54 118.8 . . ?
C55 C54 C53 122.5(4) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 C40 121.9(3) . . ?
C38 C39 H39 119.0 . . ?
C52 C53 C60 122.0(3) . . ?
C54 C53 C52 117.2(3) . . ?
C54 C53 C60 120.8(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 C21 120.5(3) . . ?
C19 C20 H20 119.8 . . ?
N1 C14 C15 111.0(3) . . ?
C13 C14 N1 122.1(3) . . ?
C13 C14 C15 126.8(3) . . ?
C34 C35 H35 126.6 . . ?
C36 C35 C34 106.8(3) . . ?
C36 C35 H35 126.6 . . ?
C54 C55 C59 120.6(5) . . ?
C56 C55 C54 119.0(3) . . ?
C56 C55 C59 120.4(5) . . ?
N3 C37 C38 120.7(3) . . ?
N3 C37 C36 111.9(3) . . ?
C36 C37 C38 127.3(3) . . ?
C41 C42 C43 120.8(3) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C38 C51 H51 119.7 . . ?
C50 C51 C38 120.6(3) . . ?
C50 C51 H51 119.7 . . ?
C43 C48 C49 121.4(3) . . ?
C43 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C73 C72 C21 118.6(3) . . ?
C73 C72 C71 123.2(3) . . ?
C71 C72 C21 118.2(3) . . ?
C29 C30 H30 123.5 . . ?
C31 C30 C29 113.0(3) . . ?
C31 C30 H30 123.5 . . ?
C18 C73 C72 121.5(3) . . ?
C18 C73 H73 119.3 . . ?
C72 C73 H73 119.3 . . ?
C74 C75 C82 120.2(4) . . ?
C76 C75 C74 119.7(5) . . ?
C76 C75 C82 120.1(4) . . ?
C75 C74 C13 120.0(4) . . ?
C75 C74 C79 119.8(4) . . ?
C79 C74 C13 120.2(4) . . ?
C9 C10 H10 123.6 . . ?
C11 C10 C9 112.8(3) . . ?
C11 C10 H10 123.6 . . ?
C61 C62 C63 117.4(5) . . ?
C61 C62 C69 121.3(4) . . ?
C63 C62 C69 121.3(4) . . ?
C23 C70 H70 119.3 . . ?
C71 C70 C23 121.4(3) . . ?
C71 C70 H70 119.3 . . ?
C35 C36 C37 106.0(3) . . ?
C35 C36 H36 127.0 . . ?
C37 C36 H36 127.0 . . ?
C61 C66 C65 117.8(4) . . ?
C61 C66 C67 121.7(4) . . ?
C65 C66 C67 120.4(4) . . ?
C72 C71 H71 119.5 . . ?
C70 C71 C72 121.1(3) . . ?
C70 C71 H71 119.5 . . ?
C13 C12 S1 124.5(2) . . ?
C11 C12 S1 110.7(3) . . ?
C11 C12 C13 124.8(3) . . ?
C4 C3 C2 118.5(4) . . ?
C4 C3 C83 121.4(3) . . ?
C2 C3 C83 120.1(4) . . ?
C52 C57 C56 118.8(4) . . ?
C52 C57 C58 121.9(3) . . ?
C56 C57 C58 119.4(4) . . ?
C49 C50 H50 119.2 . . ?
C51 C50 C49 121.6(3) . . ?
C51 C50 H50 119.2 . . ?
N2 C47 C46 109.5(3) . . ?
C8 C47 N2 121.5(3) . . ?
C8 C47 C46 128.9(3) . . ?
C15 C16 C17 106.5(3) . . ?
C15 C16 H16 126.7 . . ?
C17 C16 H16 126.7 . . ?
C65 C64 C68 121.2(6) . . ?
C63 C64 C65 118.4(4) . . ?
C63 C64 C68 120.3(6) . . ?
C44 C45 H45 127.0 . . ?
C46 C45 C44 106.0(3) . . ?
C46 C45 H45 127.0 . . ?
C55 C56 C57 121.0(4) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C4 C5 C7 121.5(3) . . ?
C6 C5 C4 118.1(4) . . ?
C6 C5 C7 120.3(4) . . ?
C66 C65 H65 118.6 . . ?
C64 C65 C66 122.9(5) . . ?
C64 C65 H65 118.6 . . ?
C10 C11 C12 113.5(3) . . ?
C10 C11 H11 123.2 . . ?
C12 C11 H11 123.2 . . ?
C47 C46 H46 126.7 . . ?
C45 C46 C47 106.7(3) . . ?
C45 C46 H46 126.7 . . ?
C62 C63 H63 119.1 . . ?
C64 C63 C62 121.7(4) . . ?
C64 C63 H63 119.1 . . ?
C53 C60 H60A 109.5 . . ?
C53 C60 H60B 109.5 . . ?
C53 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C74 C79 C80 121.2(4) . . ?
C74 C79 C78 118.7(5) . . ?
C78 C79 C80 120.1(5) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 C3 122.4(4) . . ?
C1 C2 H2 118.8 . . ?
C75 C76 H76 118.9 . . ?
C77 C76 C75 122.2(5) . . ?
C77 C76 H76 118.9 . . ?
C62 C69 H69A 109.5 . . ?
C62 C69 H69B 109.5 . . ?
C62 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C2 C1 C6 118.5(4) . . ?
C2 C1 C84 121.0(5) . . ?
C6 C1 C84 120.5(5) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C6 H6 118.9 . . ?
C1 C6 C5 122.1(4) . . ?
C1 C6 H6 118.9 . . ?
C75 C82 H82A 109.5 . . ?
C75 C82 H82B 109.5 . . ?
C75 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C76 C77 C78 117.9(4) . . ?
C76 C77 C81 122.3(6) . . ?
C78 C77 C81 119.8(6) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C78 C77 121.8(5) . . ?
C79 C78 H78 119.1 . . ?
C77 C78 H78 119.1 . . ?
C3 C83 H83A 109.5 . . ?
C3 C83 H83B 109.5 . . ?
C3 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C64 C68 H68A 109.5 . . ?
C64 C68 H68B 109.5 . . ?
C64 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C1 C84 H84A 109.5 . . ?
C1 C84 H84B 109.5 . . ?
C1 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C77 C81 H81A 109.5 . . ?
C77 C81 H81B 109.5 . . ?
C77 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
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
S2 C29 1.729(3) . ?
S2 C32 1.727(3) . ?
S1 C9 1.727(3) . ?
S1 C12 1.727(3) . ?
N4 C24 1.318(4) . ?
N4 C27 1.397(4) . ?
N3 C34 1.395(4) . ?
N3 C37 1.320(4) . ?
N1 C17 1.316(4) . ?
N1 C14 1.402(4) . ?
N2 C44 1.306(4) . ?
N2 C47 1.401(4) . ?
C23 C24 1.469(4) . ?
C23 C22 1.368(4) . ?
C23 C70 1.399(5) . ?
C9 C8 1.434(5) . ?
C9 C10 1.384(5) . ?
C40 C41 1.405(5) . ?
C40 C49 1.435(4) . ?
C40 C39 1.398(4) . ?
C24 C25 1.457(5) . ?
C29 C28 1.429(4) . ?
C29 C30 1.384(4) . ?
C26 H26 0.9400 . ?
C26 C25 1.345(4) . ?
C26 C27 1.446(4) . ?
C41 H41 0.9400 . ?
C41 C42 1.366(5) . ?
C43 C44 1.474(4) . ?
C43 C42 1.397(5) . ?
C43 C48 1.372(5) . ?
C32 C33 1.439(5) . ?
C32 C31 1.391(5) . ?
C25 H25 0.9400 . ?
C8 C4 1.506(4) . ?
C8 C47 1.353(5) . ?
C33 C34 1.363(5) . ?
C33 C52 1.498(4) . ?
C21 C22 1.417(4) . ?
C21 C20 1.399(4) . ?
C21 C72 1.420(5) . ?
C61 C28 1.507(5) . ?
C61 C62 1.396(5) . ?
C61 C66 1.388(6) . ?
C34 C35 1.451(5) . ?
C22 H22 0.9400 . ?
C49 C48 1.400(4) . ?
C49 C50 1.412(5) . ?
C4 C3 1.392(6) . ?
C4 C5 1.406(5) . ?
C44 C45 1.456(5) . ?
C38 C39 1.375(5) . ?
C38 C37 1.458(5) . ?
C38 C51 1.416(5) . ?
C15 H15 0.9400 . ?
C15 C14 1.432(5) . ?
C15 C16 1.339(5) . ?
C18 C17 1.473(5) . ?
C18 C19 1.409(5) . ?
C18 C73 1.383(5) . ?
C28 C27 1.372(4) . ?
C13 C14 1.381(5) . ?
C13 C74 1.505(5) . ?
C13 C12 1.438(5) . ?
C52 C53 1.400(5) . ?
C52 C57 1.376(5) . ?
C17 C16 1.447(5) . ?
C19 H19 0.9400 . ?
C19 C20 1.369(5) . ?
C31 H31 0.9400 . ?
C31 C30 1.382(5) . ?
C54 H54 0.9400 . ?
C54 C53 1.397(5) . ?
C54 C55 1.374(6) . ?
C39 H39 0.9400 . ?
C53 C60 1.505(5) . ?
C20 H20 0.9400 . ?
C35 H35 0.9400 . ?
C35 C36 1.349(5) . ?
C55 C56 1.363(6) . ?
C55 C59 1.512(5) . ?
C37 C36 1.456(5) . ?
C42 H42 0.9400 . ?
C51 H51 0.9400 . ?
C51 C50 1.361(5) . ?
C48 H48 0.9400 . ?
C72 C73 1.400(5) . ?
C72 C71 1.411(5) . ?
C30 H30 0.9400 . ?
C73 H73 0.9400 . ?
C75 C74 1.392(6) . ?
C75 C76 1.384(6) . ?
C75 C82 1.503(7) . ?
C74 C79 1.393(6) . ?
C10 H10 0.9400 . ?
C10 C11 1.383(5) . ?
C62 C63 1.429(6) . ?
C62 C69 1.485(7) . ?
C70 H70 0.9400 . ?
C70 C71 1.362(5) . ?
C36 H36 0.9400 . ?
C66 C65 1.396(5) . ?
C66 C67 1.477(6) . ?
C71 H71 0.9400 . ?
C12 C11 1.389(5) . ?
C3 C2 1.394(5) . ?
C3 C83 1.519(6) . ?
C57 C56 1.411(5) . ?
C57 C58 1.509(6) . ?
C50 H50 0.9400 . ?
C47 C46 1.441(5) . ?
C16 H16 0.9400 . ?
C64 C65 1.377(7) . ?
C64 C63 1.368(7) . ?
C64 C68 1.530(6) . ?
C45 H45 0.9400 . ?
C45 C46 1.342(5) . ?
C56 H56 0.9400 . ?
C5 C7 1.512(6) . ?
C5 C6 1.396(5) . ?
C65 H65 0.9400 . ?
C11 H11 0.9400 . ?
C46 H46 0.9400 . ?
C63 H63 0.9400 . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 H60C 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C79 C80 1.518(7) . ?
C79 C78 1.393(6) . ?
C2 H2 0.9400 . ?
C2 C1 1.366(7) . ?
C76 H76 0.9400 . ?
C76 C77 1.361(8) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C1 C6 1.375(7) . ?
C1 C84 1.518(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C6 H6 0.9400 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C82 H82C 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 H58C 0.9700 . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C59 H59C 0.9700 . ?
C77 C78 1.399(8) . ?
C77 C81 1.526(6) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C80 H80C 0.9700 . ?
C78 H78 0.9400 . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 H83C 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C84 H84C 0.9700 . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C81 H81C 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S2 C29 C28 C61 177.1(3) . . . . ?
S2 C29 C28 C27 3.7(5) . . . . ?
S2 C29 C30 C31 -2.6(5) . . . . ?
S2 C32 C33 C34 11.9(5) . . . . ?
S2 C32 C33 C52 -165.9(3) . . . . ?
S2 C32 C31 C30 1.2(5) . . . . ?
S1 C9 C8 C4 -157.7(3) . . . . ?
S1 C9 C8 C47 22.1(5) . . . . ?
S1 C9 C10 C11 2.2(4) . . . . ?
S1 C12 C11 C10 -2.6(5) . . . . ?
N4 C24 C25 C26 -0.7(4) . . . . ?
N3 C34 C35 C36 -1.6(5) . . . . ?
N3 C37 C36 C35 -2.3(5) . . . . ?
N1 C17 C16 C15 0.7(5) . . . . ?
N2 C44 C45 C46 -2.1(5) . . . . ?
N2 C47 C46 C45 -1.1(5) . . . . ?
C23 C24 C25 C26 178.6(3) . . . . ?
C23 C70 C71 C72 -2.7(7) . . . . ?
C9 S1 C12 C13 -174.9(3) . . . . ?
C9 S1 C12 C11 3.2(3) . . . . ?
C9 C8 C4 C3 -100.5(4) . . . . ?
C9 C8 C4 C5 77.6(4) . . . . ?
C9 C8 C47 N2 11.3(6) . . . . ?
C9 C8 C47 C46 -167.5(4) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C40 C41 C42 C43 2.3(6) . . . . ?
C40 C49 C48 C43 1.6(5) . . . . ?
C40 C49 C50 C51 -0.5(6) . . . . ?
C24 N4 C27 C26 -2.3(4) . . . . ?
C24 N4 C27 C28 175.3(3) . . . . ?
C24 C23 C22 C21 -178.9(3) . . . . ?
C24 C23 C70 C71 -178.2(4) . . . . ?
C29 S2 C32 C33 171.3(3) . . . . ?
C29 S2 C32 C31 -2.2(3) . . . . ?
C29 C28 C27 N4 1.0(6) . . . . ?
C29 C28 C27 C26 178.2(3) . . . . ?
C41 C40 C49 C48 0.3(5) . . . . ?
C41 C40 C49 C50 177.8(4) . . . . ?
C41 C40 C39 C38 -176.2(3) . . . . ?
C43 C44 C45 C46 172.3(4) . . . . ?
C32 S2 C29 C28 -176.7(3) . . . . ?
C32 S2 C29 C30 2.8(3) . . . . ?
C32 C33 C34 N3 7.4(6) . . . . ?
C32 C33 C34 C35 -169.5(4) . . . . ?
C32 C33 C52 C53 79.1(4) . . . . ?
C32 C33 C52 C57 -98.5(4) . . . . ?
C32 C31 C30 C29 1.0(6) . . . . ?
C25 C26 C27 N4 1.9(4) . . . . ?
C25 C26 C27 C28 -175.6(4) . . . . ?
C8 C9 C10 C11 -172.6(4) . . . . ?
C8 C4 C3 C2 178.9(4) . . . . ?
C8 C4 C3 C83 0.3(6) . . . . ?
C8 C4 C5 C7 1.4(6) . . . . ?
C8 C4 C5 C6 -179.5(3) . . . . ?
C8 C47 C46 C45 177.7(4) . . . . ?
C33 C32 C31 C30 -172.3(4) . . . . ?
C33 C34 C35 C36 175.7(4) . . . . ?
C33 C52 C53 C54 -179.1(3) . . . . ?
C33 C52 C53 C60 -0.3(5) . . . . ?
C33 C52 C57 C56 178.6(3) . . . . ?
C33 C52 C57 C58 -1.1(6) . . . . ?
C21 C72 C73 C18 -5.3(5) . . . . ?
C21 C72 C71 C70 -0.3(6) . . . . ?
C61 C28 C27 N4 -172.2(3) . . . . ?
C61 C28 C27 C26 5.0(6) . . . . ?
C61 C62 C63 C64 0.1(6) . . . . ?
C61 C66 C65 C64 1.5(6) . . . . ?
C34 N3 C37 C38 -175.3(3) . . . . ?
C34 N3 C37 C36 1.2(4) . . . . ?
C34 C33 C52 C53 -98.8(4) . . . . ?
C34 C33 C52 C57 83.7(4) . . . . ?
C34 C35 C36 C37 2.3(5) . . . . ?
C22 C23 C24 N4 156.6(3) . . . . ?
C22 C23 C24 C25 -22.6(5) . . . . ?
C22 C23 C70 C71 2.8(6) . . . . ?
C22 C21 C20 C19 -178.8(3) . . . . ?
C22 C21 C72 C73 -177.3(3) . . . . ?
C22 C21 C72 C71 3.1(5) . . . . ?
C49 C40 C41 C42 -2.3(5) . . . . ?
C49 C40 C39 C38 2.6(5) . . . . ?
C4 C8 C47 N2 -168.9(3) . . . . ?
C4 C8 C47 C46 12.4(6) . . . . ?
C4 C3 C2 C1 0.0(7) . . . . ?
C4 C5 C6 C1 1.3(6) . . . . ?
C44 N2 C47 C8 -179.1(4) . . . . ?
C44 N2 C47 C46 -0.2(4) . . . . ?
C44 C43 C42 C41 -175.7(4) . . . . ?
C44 C43 C48 C49 173.9(3) . . . . ?
C44 C45 C46 C47 1.8(5) . . . . ?
C38 C37 C36 C35 173.9(4) . . . . ?
C38 C51 C50 C49 0.8(7) . . . . ?
C18 C17 C16 C15 -178.4(4) . . . . ?
C18 C19 C20 C21 -2.6(6) . . . . ?
C28 C29 C30 C31 176.8(4) . . . . ?
C28 C61 C62 C63 -178.4(3) . . . . ?
C28 C61 C62 C69 0.4(5) . . . . ?
C28 C61 C66 C65 177.6(3) . . . . ?
C28 C61 C66 C67 1.7(5) . . . . ?
C13 C74 C79 C80 -4.4(7) . . . . ?
C13 C74 C79 C78 175.9(4) . . . . ?
C13 C12 C11 C10 175.5(4) . . . . ?
C27 N4 C24 C23 -177.5(3) . . . . ?
C27 N4 C24 C25 1.8(4) . . . . ?
C27 C26 C25 C24 -0.7(4) . . . . ?
C52 C33 C34 N3 -174.8(3) . . . . ?
C52 C33 C34 C35 8.2(6) . . . . ?
C52 C57 C56 C55 0.0(6) . . . . ?
C17 N1 C14 C15 -1.8(4) . . . . ?
C17 N1 C14 C13 176.0(4) . . . . ?
C17 C18 C19 C20 -179.4(3) . . . . ?
C17 C18 C73 C72 -176.5(3) . . . . ?
C19 C18 C17 N1 146.4(4) . . . . ?
C19 C18 C17 C16 -34.5(6) . . . . ?
C19 C18 C73 C72 2.8(6) . . . . ?
C31 C32 C33 C34 -175.5(4) . . . . ?
C31 C32 C33 C52 6.7(5) . . . . ?
C54 C55 C56 C57 -0.6(6) . . . . ?
C39 C40 C41 C42 176.6(4) . . . . ?
C39 C40 C49 C48 -178.6(3) . . . . ?
C39 C40 C49 C50 -1.1(5) . . . . ?
C39 C38 C37 N3 30.0(5) . . . . ?
C39 C38 C37 C36 -145.9(4) . . . . ?
C39 C38 C51 C50 0.7(6) . . . . ?
C53 C52 C57 C56 1.1(6) . . . . ?
C53 C52 C57 C58 -178.7(4) . . . . ?
C53 C54 C55 C56 0.0(6) . . . . ?
C53 C54 C55 C59 179.2(4) . . . . ?
C20 C21 C22 C23 175.7(4) . . . . ?
C20 C21 C72 C73 4.0(5) . . . . ?
C20 C21 C72 C71 -175.7(4) . . . . ?
C14 N1 C17 C18 179.8(3) . . . . ?
C14 N1 C17 C16 0.7(4) . . . . ?
C14 C15 C16 C17 -1.7(5) . . . . ?
C14 C13 C74 C75 -90.6(5) . . . . ?
C14 C13 C74 C79 91.7(5) . . . . ?
C14 C13 C12 S1 0.9(6) . . . . ?
C14 C13 C12 C11 -176.9(4) . . . . ?
C55 C54 C53 C52 1.0(5) . . . . ?
C55 C54 C53 C60 -177.8(4) . . . . ?
C37 N3 C34 C33 -177.3(3) . . . . ?
C37 N3 C34 C35 0.2(4) . . . . ?
C37 C38 C39 C40 176.4(3) . . . . ?
C37 C38 C51 C50 -178.1(4) . . . . ?
C42 C43 C44 N2 -163.5(4) . . . . ?
C42 C43 C44 C45 22.6(6) . . . . ?
C42 C43 C48 C49 -1.7(5) . . . . ?
C51 C38 C39 C40 -2.4(5) . . . . ?
C51 C38 C37 N3 -151.2(4) . . . . ?
C51 C38 C37 C36 32.8(6) . . . . ?
C48 C43 C44 N2 21.0(5) . . . . ?
C48 C43 C44 C45 -152.9(4) . . . . ?
C48 C43 C42 C41 -0.2(6) . . . . ?
C48 C49 C50 C51 176.8(4) . . . . ?
C72 C21 C22 C23 -3.0(5) . . . . ?
C72 C21 C20 C19 -0.1(6) . . . . ?
C30 C29 C28 C61 -2.4(6) . . . . ?
C30 C29 C28 C27 -175.8(4) . . . . ?
C73 C18 C17 N1 -34.3(5) . . . . ?
C73 C18 C17 C16 144.8(4) . . . . ?
C73 C18 C19 C20 1.2(6) . . . . ?
C73 C72 C71 C70 -179.9(4) . . . . ?
C75 C74 C79 C80 177.9(5) . . . . ?
C75 C74 C79 C78 -1.8(7) . . . . ?
C75 C76 C77 C78 -0.4(8) . . . . ?
C75 C76 C77 C81 178.8(5) . . . . ?
C74 C13 C14 N1 179.1(3) . . . . ?
C74 C13 C14 C15 -3.5(6) . . . . ?
C74 C13 C12 S1 177.8(3) . . . . ?
C74 C13 C12 C11 -0.1(6) . . . . ?
C74 C75 C76 C77 -1.0(7) . . . . ?
C74 C79 C78 C77 0.4(8) . . . . ?
C10 C9 C8 C4 16.4(6) . . . . ?
C10 C9 C8 C47 -163.7(4) . . . . ?
C62 C61 C28 C29 86.9(4) . . . . ?
C62 C61 C28 C27 -99.3(4) . . . . ?
C62 C61 C66 C65 -0.5(5) . . . . ?
C62 C61 C66 C67 -176.4(4) . . . . ?
C70 C23 C24 N4 -22.3(5) . . . . ?
C70 C23 C24 C25 158.4(4) . . . . ?
C70 C23 C22 C21 0.1(5) . . . . ?
C66 C61 C28 C29 -91.2(4) . . . . ?
C66 C61 C28 C27 82.6(4) . . . . ?
C66 C61 C62 C63 -0.3(5) . . . . ?
C66 C61 C62 C69 178.4(4) . . . . ?
C71 C72 C73 C18 174.3(4) . . . . ?
C12 S1 C9 C8 171.8(3) . . . . ?
C12 S1 C9 C10 -3.1(3) . . . . ?
C12 C13 C14 N1 -4.2(6) . . . . ?
C12 C13 C14 C15 173.3(4) . . . . ?
C12 C13 C74 C75 92.4(4) . . . . ?
C12 C13 C74 C79 -85.3(5) . . . . ?
C3 C4 C5 C7 179.5(4) . . . . ?
C3 C4 C5 C6 -1.4(6) . . . . ?
C3 C2 C1 C6 -0.1(8) . . . . ?
C3 C2 C1 C84 -177.4(5) . . . . ?
C57 C52 C53 C54 -1.6(5) . . . . ?
C57 C52 C53 C60 177.2(3) . . . . ?
C50 C49 C48 C43 -175.7(4) . . . . ?
C47 N2 C44 C43 -173.3(3) . . . . ?
C47 N2 C44 C45 1.4(4) . . . . ?
C47 C8 C4 C3 79.7(5) . . . . ?
C47 C8 C4 C5 -102.2(4) . . . . ?
C16 C15 C14 N1 2.3(5) . . . . ?
C16 C15 C14 C13 -175.4(4) . . . . ?
C5 C4 C3 C2 0.8(6) . . . . ?
C5 C4 C3 C83 -177.8(4) . . . . ?
C65 C64 C63 C62 0.9(7) . . . . ?
C63 C64 C65 C66 -1.7(7) . . . . ?
C67 C66 C65 C64 177.4(4) . . . . ?
C2 C1 C6 C5 -0.5(7) . . . . ?
C76 C75 C74 C13 -175.6(4) . . . . ?
C76 C75 C74 C79 2.1(6) . . . . ?
C76 C77 C78 C79 0.7(8) . . . . ?
C69 C62 C63 C64 -178.6(4) . . . . ?
C7 C5 C6 C1 -179.6(4) . . . . ?
C82 C75 C74 C13 4.1(6) . . . . ?
C82 C75 C74 C79 -178.2(4) . . . . ?
C82 C75 C76 C77 179.3(5) . . . . ?
C58 C57 C56 C55 179.8(4) . . . . ?
C59 C55 C56 C57 -179.8(4) . . . . ?
C80 C79 C78 C77 -179.4(6) . . . . ?
C83 C3 C2 C1 178.5(5) . . . . ?
C68 C64 C65 C66 -178.1(4) . . . . ?
C68 C64 C63 C62 177.3(4) . . . . ?
C84 C1 C6 C5 176.8(5) . . . . ?
C81 C77 C78 C79 -178.5(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.077 0.423 0.423 1213.5 320.5 '6 CHCl3'
