#------------------------------------------------------------------------------
#$Date: 2023-06-29 12:16:13 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284567 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/93/1569320.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_1569320
loop_
_publ_author_name
'García-Romero, Álvaro'
'Miguel, Daniel'
'Wright, Dominic S.'
'Álvarez, Celedonio M'
'García-Rodríguez, Raúl'
_publ_section_title
;
 Structural and dimensional control of porphyrin capsules using Group 15
 tris(3-pyridyl) linkers.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6522
_journal_page_last               6530
_journal_paper_doi               10.1039/d3sc02151c
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C147 H96 Cl2 N15 Sb Zn3, 3(C H Cl3)'
_chemical_formula_sum            'C150 H99 Cl11 N15 Sb Zn3'
_chemical_formula_weight         2819.25
_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             2022-06-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-08-10 deposited with the CCDC.	2023-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                95.529(2)
_cell_angle_beta                 93.028(2)
_cell_angle_gamma                90.230(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5059(4)
_cell_length_b                   16.2547(4)
_cell_length_c                   30.3809(8)
_cell_measurement_reflns_used    14861
_cell_measurement_temperature    180.00(14)
_cell_measurement_theta_max      24.9920
_cell_measurement_theta_min      2.2700
_cell_volume                     6629.1(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -8.00  18.00   1.00   12.50    --  -10.48 -99.00   0.00   26
  2  ω    -77.00  13.00   1.00   12.50    --  -10.48 -57.00-120.00   90
  3  ω      1.00  30.00   1.00   12.50    --  -10.48 -99.00  30.00   29
  4  ω    -39.00  62.00   1.00   12.50    --  -10.48  57.00  30.00  101
  5  ω    -20.00   5.00   1.00   12.50    --  -10.48 -99.00-180.00   25
  6  ω     38.00  64.00   1.00   12.50    --   12.36 178.00 -90.00   26
  7  ω     38.00  92.00   1.00   12.50    --   12.36 178.00-120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            53489
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.081
_diffrn_reflns_theta_max         25.081
_diffrn_reflns_theta_min         2.083
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.478
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.425
_exptl_crystal_size_mid          0.347
_exptl_crystal_size_min          0.235
_refine_diff_density_max         1.348
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1621
_refine_ls_number_reflns         23428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0547
_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)+(0.0683P)²+9.9677P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1501
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17340
_reflns_number_total             23428
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02151c2.cif
_cod_data_source_block           3Zn
_cod_database_code               1569320
_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.
;
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C1S(H1S), C2S(H2S), C3S(H3S)
1.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C14(H14), C15(H15), C21(H21), C23(H23), C24(H24),
 C25(H25), C31(H31), C33(H33), C34(H34), C35(H35), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C50(H50), C51(H51), C55(H55), C56(H56), C57(H57),
 C58(H58), C59(H59), C61(H61), C62(H62), C67(H67), C68(H68), C69(H69), C70(H70),
  C71(H71), C73(H73), C74(H74), C78(H78), C79(H79), C80(H80), C81(H81),
 C82(H82), C84(H84), C85(H85), C89(H89), C90(H90), C91(H91), C92(H92), C93(H93),
  C95(H95), C96(H96), C100(H100), C101(H101), C102(H102), C103(H103),
 C104(H104), C106(H106), C107(H107), C111(H111), C112(H112), C113(H113),
 C114(H114), C115(H115), C117(H117), C118(H118), C122(H122), C123(H123),
 C124(H124), C125(H125), C126(H126), C128(H128), C129(H129), C133(H133),
 C134(H134), C135(H135), C136(H136), C137(H137), C139(H139), C140(H140),
 C144(H144), C145(H145), C146(H146), C147(H147), C148(H148), C150(H150),
 C151(H151), C156(H156), C157(H157), C158(H158), C159(H159), C160(H160),
 C162(H162), C163(H163), C167(H167), C168(H168), C169(H169), C170(H170),
 C171(H171), C173(H173), C174(H174)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 121 electrons were found in a volume of 401 cubic angstroms in 1 void per unit cell. 
The crystallization solvent was CHCl3/hexane and this is consistent with the presence of roughly 2CHCl3 per unit cell which account for 116 electrons per unit cell
;
_smtbx_masks_void_probe_radius   1.3
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
Sb1 Sb 0.65257(2) 0.41432(2) 0.26464(2) 0.02614(9) Uani 1 1 d . . . . .
Zn1 Zn 0.38763(4) 0.61719(3) 0.15310(2) 0.02610(12) Uani 1 1 d . . . . .
Zn2 Zn 0.63641(4) 0.38669(3) 0.46329(2) 0.03434(14) Uani 1 1 d . . . . .
Zn3 Zn 0.85097(4) 0.13769(3) 0.15025(2) 0.02651(12) Uani 1 1 d . . . . .
Cl1 Cl 0.70593(9) 0.55942(7) 0.26563(4) 0.0363(3) Uani 1 1 d . . . . .
Cl2 Cl 0.59250(9) 0.27607(7) 0.27243(4) 0.0356(3) Uani 1 1 d . . . . .
N1 N 0.8050(3) 0.2667(2) 0.16272(12) 0.0324(9) Uani 1 1 d . . . . .
N2 N 0.7249(3) 0.3924(2) 0.40381(12) 0.0338(9) Uani 1 1 d . . . . .
N3 N 0.4025(3) 0.5371(2) 0.20651(12) 0.0307(8) Uani 1 1 d . . . . .
N4 N 0.7679(3) 0.0921(2) 0.09429(11) 0.0279(8) Uani 1 1 d . . . . .
N5 N 0.9661(3) 0.1591(2) 0.11082(11) 0.0262(8) Uani 1 1 d . . . . .
N6 N 0.9517(3) 0.1493(2) 0.20467(11) 0.0299(8) Uani 1 1 d . . . . .
N7 N 0.7502(3) 0.0867(2) 0.18825(11) 0.0288(8) Uani 1 1 d . . . . .
N8 N 0.5047(3) 0.3936(2) 0.42661(12) 0.0337(9) Uani 1 1 d . . . . .
N9 N 0.6382(3) 0.5137(2) 0.47528(12) 0.0356(9) Uani 1 1 d . . . . .
N10 N 0.7504(3) 0.3813(2) 0.51067(12) 0.0371(9) Uani 1 1 d . . . . .
N11 N 0.6122(3) 0.2624(2) 0.46477(12) 0.0354(9) Uani 1 1 d . . . . .
N12 N 0.3465(3) 0.5244(2) 0.10417(11) 0.0268(8) Uani 1 1 d . . . . .
N13 N 0.5323(3) 0.6080(2) 0.13448(11) 0.0277(8) Uani 1 1 d . . . . .
N14 N 0.4252(3) 0.7281(2) 0.18849(12) 0.0286(8) Uani 1 1 d . . . . .
N15 N 0.2398(3) 0.6467(2) 0.15654(11) 0.0273(8) Uani 1 1 d . . . . .
C11 C 0.7516(3) 0.2937(3) 0.19706(14) 0.0293(10) Uani 1 1 d . . . . .
H11 H 0.722604 0.254048 0.213624 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7368(3) 0.3765(3) 0.20945(13) 0.0284(10) Uani 1 1 d . . . . .
C13 C 0.7793(4) 0.4347(3) 0.18595(17) 0.0522(15) Uani 1 1 d . . . . .
H13 H 0.769517 0.492033 0.193589 0.063 Uiso 1 1 calc R U . . .
C14 C 0.8362(5) 0.4077(3) 0.1511(2) 0.068(2) Uani 1 1 d . . . . .
H14 H 0.867583 0.446290 0.134645 0.082 Uiso 1 1 calc R U . . .
C15 C 0.8469(4) 0.3240(3) 0.14042(17) 0.0513(15) Uani 1 1 d . . . . .
H15 H 0.885601 0.305943 0.116178 0.062 Uiso 1 1 calc R U . . .
C21 C 0.6806(3) 0.3906(3) 0.36326(14) 0.0302(10) Uani 1 1 d . . . . .
H21 H 0.613692 0.371874 0.359051 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7273(3) 0.4145(3) 0.32753(14) 0.0306(10) Uani 1 1 d . . . . .
C23 C 0.8245(4) 0.4412(4) 0.33334(17) 0.0498(14) Uani 1 1 d . . . . .
H23 H 0.857869 0.460207 0.309453 0.060 Uiso 1 1 calc R U . . .
C24 C 0.8722(4) 0.4398(4) 0.37432(18) 0.0589(16) Uani 1 1 d . . . . .
H24 H 0.940328 0.454560 0.378965 0.071 Uiso 1 1 calc R U . . .
C25 C 0.8186(4) 0.4163(3) 0.40862(16) 0.0448(13) Uani 1 1 d . . . . .
H25 H 0.850966 0.417331 0.437197 0.054 Uiso 1 1 calc R U . . .
C31 C 0.4922(3) 0.5120(3) 0.21988(14) 0.0294(10) Uani 1 1 d . . . . .
H31 H 0.548797 0.535889 0.208610 0.035 Uiso 1 1 calc R U . . .
C32 C 0.5068(3) 0.4527(3) 0.24944(14) 0.0293(10) Uani 1 1 d . . . . .
C33 C 0.4254(4) 0.4171(3) 0.26557(16) 0.0444(13) Uani 1 1 d . . . . .
H33 H 0.432752 0.374160 0.284566 0.053 Uiso 1 1 calc R U . . .
C34 C 0.3329(4) 0.4455(4) 0.25341(19) 0.0583(16) Uani 1 1 d . . . . .
H34 H 0.275300 0.424434 0.265245 0.070 Uiso 1 1 calc R U . . .
C35 C 0.3247(4) 0.5047(3) 0.22391(17) 0.0470(13) Uani 1 1 d . . . . .
H35 H 0.260443 0.523301 0.215605 0.056 Uiso 1 1 calc R U . . .
C41 C 0.9622(3) 0.1520(2) 0.06516(14) 0.0279(10) Uani 1 1 d . . . . .
C42 C 0.8809(3) 0.1239(2) 0.03706(13) 0.0267(9) Uani 1 1 d . . . . .
C43 C 0.8953(3) 0.1219(3) -0.01174(14) 0.0289(10) Uani 1 1 d . . . . .
C44 C 0.9134(4) 0.0484(3) -0.03642(15) 0.0388(12) Uani 1 1 d . . . . .
H44 H 0.912192 -0.001915 -0.022882 0.047 Uiso 1 1 calc R U . . .
C45 C 0.9333(4) 0.0469(4) -0.08053(16) 0.0479(14) Uani 1 1 d . . . . .
H45 H 0.945527 -0.004242 -0.097131 0.057 Uiso 1 1 calc R U . . .
C46 C 0.9357(4) 0.1191(3) -0.10065(15) 0.0432(13) Uani 1 1 d . . . . .
H46 H 0.951459 0.118201 -0.130805 0.052 Uiso 1 1 calc R U . . .
C47 C 0.9153(4) 0.1918(3) -0.07705(16) 0.0516(15) Uani 1 1 d . . . . .
H47 H 0.914619 0.241585 -0.091039 0.062 Uiso 1 1 calc R U . . .
C48 C 0.8956(4) 0.1936(3) -0.03269(16) 0.0439(13) Uani 1 1 d . . . . .
H48 H 0.882129 0.244911 -0.016468 0.053 Uiso 1 1 calc R U . . .
C49 C 0.7912(3) 0.0949(2) 0.05083(14) 0.0276(10) Uani 1 1 d . . . . .
C50 C 0.7089(3) 0.0637(3) 0.02216(14) 0.0311(10) Uani 1 1 d . . . . .
H50 H 0.705966 0.059133 -0.009295 0.037 Uiso 1 1 calc R U . . .
C51 C 0.6373(3) 0.0423(3) 0.04758(14) 0.0328(10) Uani 1 1 d . . . . .
H51 H 0.574086 0.019823 0.037554 0.039 Uiso 1 1 calc R U . . .
C52 C 0.6735(3) 0.0595(3) 0.09308(14) 0.0284(10) Uani 1 1 d . . . . .
C53 C 0.6219(3) 0.0431(3) 0.13012(14) 0.0312(10) Uani 1 1 d . . . . .
C54 C 0.5199(3) 0.0058(3) 0.12133(14) 0.0324(10) Uani 1 1 d . . . . .
C55 C 0.4390(4) 0.0526(3) 0.11133(19) 0.0514(14) Uani 1 1 d . . . . .
H55 H 0.447131 0.110493 0.110270 0.062 Uiso 1 1 calc R U . . .
C56 C 0.3453(4) 0.0170(4) 0.1027(2) 0.0594(16) Uani 1 1 d . . . . .
H56 H 0.290218 0.050327 0.095617 0.071 Uiso 1 1 calc R U . . .
C57 C 0.3328(4) -0.0653(4) 0.10447(17) 0.0531(15) Uani 1 1 d . . . . .
H57 H 0.268692 -0.089402 0.098598 0.064 Uiso 1 1 calc R U . . .
C58 C 0.4107(4) -0.1134(4) 0.1145(2) 0.0570(15) Uani 1 1 d . . . . .
H58 H 0.401021 -0.171160 0.115363 0.068 Uiso 1 1 calc R U . . .
C59 C 0.5051(4) -0.0786(3) 0.12362(19) 0.0500(14) Uani 1 1 d . . . . .
H59 H 0.559289 -0.112471 0.131368 0.060 Uiso 1 1 calc R U . . .
C61 C 0.6060(4) 0.0356(3) 0.21177(15) 0.0372(11) Uani 1 1 d . . . . .
H61 H 0.540462 0.013897 0.211142 0.045 Uiso 1 1 calc R U . . .
C62 C 0.6664(4) 0.0538(3) 0.24810(15) 0.0366(11) Uani 1 1 d . . . . .
H62 H 0.651800 0.046954 0.277786 0.044 Uiso 1 1 calc R U . . .
C63 C 0.7574(4) 0.0856(3) 0.23339(14) 0.0307(10) Uani 1 1 d . . . . .
C64 C 0.8391(4) 0.1134(3) 0.26132(14) 0.0311(10) Uani 1 1 d . . . . .
C65 C 0.8307(3) 0.1070(3) 0.30994(14) 0.0321(10) Uani 1 1 d . . . . .
C67 C 0.7979(4) 0.1717(3) 0.33785(15) 0.0454(13) Uani 1 1 d . . . . .
H67 H 0.780180 0.222306 0.326360 0.054 Uiso 1 1 calc R U . . .
C68 C 0.7905(5) 0.1638(4) 0.38266(17) 0.0534(15) Uani 1 1 d . . . . .
H68 H 0.767369 0.208871 0.401550 0.064 Uiso 1 1 calc R U . . .
C69 C 0.8161(4) 0.0919(4) 0.39972(16) 0.0510(14) Uani 1 1 d . . . . .
H69 H 0.811405 0.087039 0.430457 0.061 Uiso 1 1 calc R U . . .
C70 C 0.8485(5) 0.0268(4) 0.37259(18) 0.0601(17) Uani 1 1 d . . . . .
H70 H 0.866790 -0.023280 0.384420 0.072 Uiso 1 1 calc R U . . .
C71 C 0.8548(4) 0.0341(3) 0.32761(16) 0.0470(14) Uani 1 1 d . . . . .
H71 H 0.875912 -0.011730 0.308754 0.056 Uiso 1 1 calc R U . . .
C72 C 0.9281(3) 0.1443(3) 0.24780(14) 0.0307(10) Uani 1 1 d . . . . .
C73 C 1.0100(4) 0.1753(3) 0.27666(15) 0.0354(11) Uani 1 1 d . . . . .
H73 H 1.013186 0.178355 0.308091 0.042 Uiso 1 1 calc R U . . .
C74 C 1.0813(4) 0.1992(3) 0.25148(15) 0.0378(11) Uani 1 1 d . . . . .
H74 H 1.143697 0.222817 0.261730 0.045 Uiso 1 1 calc R U . . .
C75 C 1.0457(3) 0.1823(3) 0.20601(14) 0.0301(10) Uani 1 1 d . . . . .
C76 C 1.0985(3) 0.1966(3) 0.16865(15) 0.0320(10) Uani 1 1 d . . . . .
C77 C 1.2047(4) 0.2241(3) 0.17567(15) 0.0354(11) Uani 1 1 d . . . . .
C78 C 1.2744(4) 0.1759(3) 0.19614(17) 0.0440(12) Uani 1 1 d . . . . .
H78 H 1.253394 0.127807 0.208617 0.053 Uiso 1 1 calc R U . . .
C79 C 1.3751(4) 0.1971(4) 0.19869(18) 0.0524(14) Uani 1 1 d . . . . .
H79 H 1.421931 0.163819 0.213084 0.063 Uiso 1 1 calc R U . . .
C80 C 1.4060(4) 0.2658(4) 0.18040(19) 0.0589(16) Uani 1 1 d . . . . .
H80 H 1.474715 0.278973 0.181093 0.071 Uiso 1 1 calc R U . . .
C81 C 1.3377(5) 0.3160(4) 0.16091(19) 0.0604(17) Uani 1 1 d . . . . .
H81 H 1.359388 0.364148 0.148644 0.073 Uiso 1 1 calc R U . . .
C82 C 1.2375(4) 0.2961(3) 0.15928(17) 0.0500(14) Uani 1 1 d . . . . .
H82 H 1.190702 0.331920 0.146851 0.060 Uiso 1 1 calc R U . . .
C83 C 1.0615(3) 0.1834(3) 0.12443(14) 0.0289(10) Uani 1 1 d . . . . .
C84 C 1.1181(4) 0.1912(3) 0.08643(15) 0.0361(11) Uani 1 1 d . . . . .
H84 H 1.186024 0.206686 0.086768 0.043 Uiso 1 1 calc R U . . .
C85 C 1.0579(4) 0.1726(3) 0.05037(15) 0.0336(11) Uani 1 1 d . . . . .
H85 H 1.075137 0.172928 0.020476 0.040 Uiso 1 1 calc R U . . .
C86 C 0.7903(4) 0.3112(3) 0.52603(15) 0.0399(12) Uani 1 1 d . . . . .
C87 C 0.7530(4) 0.2313(3) 0.51610(15) 0.0393(12) Uani 1 1 d . . . . .
C88 C 0.8028(4) 0.1631(3) 0.53830(16) 0.0478(13) Uani 1 1 d . . . . .
C89 C 0.7553(5) 0.1266(4) 0.57107(19) 0.0656(18) Uani 1 1 d . . . . .
H89 H 0.691122 0.144338 0.579002 0.079 Uiso 1 1 calc R U . . .
C90 C 0.8020(6) 0.0638(5) 0.5922(2) 0.085(2) Uani 1 1 d . . . . .
H90 H 0.769556 0.038990 0.614641 0.103 Uiso 1 1 calc R U . . .
C91 C 0.8937(6) 0.0378(5) 0.5811(2) 0.082(2) Uani 1 1 d . . . . .
H91 H 0.924789 -0.004979 0.595825 0.098 Uiso 1 1 calc R U . . .
C92 C 0.9417(5) 0.0726(4) 0.5488(2) 0.0716(19) Uani 1 1 d . . . . .
H92 H 1.005753 0.054178 0.541047 0.086 Uiso 1 1 calc R U . . .
C93 C 0.8954(5) 0.1356(4) 0.52724(18) 0.0568(15) Uani 1 1 d . . . . .
H93 H 0.928281 0.159642 0.504688 0.068 Uiso 1 1 calc R U . . .
C94 C 0.6686(4) 0.2092(3) 0.48835(15) 0.0409(12) Uani 1 1 d . . . . .
C95 C 0.6311(4) 0.1266(3) 0.47776(18) 0.0484(13) Uani 1 1 d . . . . .
H95 H 0.655613 0.078318 0.489790 0.058 Uiso 1 1 calc R U . . .
C96 C 0.5546(4) 0.1300(3) 0.44753(18) 0.0502(14) Uani 1 1 d . . . . .
H96 H 0.515565 0.084622 0.434187 0.060 Uiso 1 1 calc R U . . .
C97 C 0.5434(4) 0.2149(3) 0.43936(15) 0.0376(11) Uani 1 1 d . . . . .
C98 C 0.4739(4) 0.2437(3) 0.40888(15) 0.0389(12) Uani 1 1 d . . . . .
C99 C 0.4172(4) 0.1822(3) 0.37717(18) 0.0462(13) Uani 1 1 d . . . . .
C100 C 0.3167(5) 0.1721(4) 0.3778(2) 0.0590(16) Uani 1 1 d . . . . .
H100 H 0.280605 0.201467 0.400144 0.071 Uiso 1 1 calc R U . . .
C101 C 0.2669(5) 0.1172(4) 0.3445(3) 0.0697(19) Uani 1 1 d . . . . .
H101 H 0.197247 0.109230 0.344759 0.084 Uiso 1 1 calc R U . . .
C102 C 0.3187(6) 0.0762(5) 0.3126(2) 0.081(2) Uani 1 1 d . . . . .
H102 H 0.284949 0.040432 0.290117 0.098 Uiso 1 1 calc R U . . .
C103 C 0.4174(6) 0.0855(5) 0.3124(2) 0.083(2) Uani 1 1 d . . . . .
H103 H 0.453004 0.055240 0.290136 0.099 Uiso 1 1 calc R U . . .
C104 C 0.4678(5) 0.1385(4) 0.34412(19) 0.0597(16) Uani 1 1 d . . . . .
H104 H 0.537570 0.145161 0.343304 0.072 Uiso 1 1 calc R U . . .
C105 C 0.4555(4) 0.3275(3) 0.40369(15) 0.0362(11) Uani 1 1 d . . . . .
C106 C 0.3890(4) 0.3570(3) 0.37039(16) 0.0430(12) Uani 1 1 d . . . . .
H106 H 0.346250 0.324163 0.349862 0.052 Uiso 1 1 calc R U . . .
C107 C 0.3983(4) 0.4397(3) 0.37362(17) 0.0431(12) Uani 1 1 d . . . . .
H107 H 0.362784 0.476072 0.356003 0.052 Uiso 1 1 calc R U . . .
C108 C 0.4716(4) 0.4630(3) 0.40849(14) 0.0346(11) Uani 1 1 d . . . . .
C109 C 0.5072(4) 0.5432(3) 0.41982(15) 0.0358(11) Uani 1 1 d . . . . .
C110 C 0.4689(4) 0.6060(3) 0.39042(15) 0.0383(12) Uani 1 1 d . . . . .
C111 C 0.5234(4) 0.6241(3) 0.35500(18) 0.0501(14) Uani 1 1 d . . . . .
H111 H 0.588113 0.602203 0.352144 0.060 Uiso 1 1 calc R U . . .
C112 C 0.4851(5) 0.6733(4) 0.32402(19) 0.0598(16) Uani 1 1 d . . . . .
H112 H 0.522980 0.684011 0.299693 0.072 Uiso 1 1 calc R U . . .
C113 C 0.3936(5) 0.7067(4) 0.32785(19) 0.0599(16) Uani 1 1 d . . . . .
H113 H 0.368058 0.741460 0.306618 0.072 Uiso 1 1 calc R U . . .
C114 C 0.3383(5) 0.6900(4) 0.3624(2) 0.0666(18) Uani 1 1 d . . . . .
H114 H 0.273986 0.712717 0.365022 0.080 Uiso 1 1 calc R U . . .
C115 C 0.3764(5) 0.6398(4) 0.39367(19) 0.0617(17) Uani 1 1 d . . . . .
H115 H 0.337651 0.628660 0.417661 0.074 Uiso 1 1 calc R U . . .
C116 C 0.5808(4) 0.5669(3) 0.45273(15) 0.0389(12) Uani 1 1 d . . . . .
C117 C 0.6100(4) 0.6495(3) 0.46731(17) 0.0459(13) Uani 1 1 d . . . . .
H117 H 0.581451 0.698156 0.457306 0.055 Uiso 1 1 calc R U . . .
C118 C 0.6852(4) 0.6466(3) 0.49772(17) 0.0493(14) Uani 1 1 d . . . . .
H118 H 0.718827 0.692461 0.513718 0.059 Uiso 1 1 calc R U . . .
C119 C 0.7053(4) 0.5607(3) 0.50151(15) 0.0394(12) Uani 1 1 d . . . . .
C120 C 0.7845(4) 0.5305(3) 0.52725(16) 0.0427(12) Uani 1 1 d . . . . .
C121 C 0.8522(4) 0.5943(3) 0.55191(17) 0.0461(13) Uani 1 1 d . . . . .
C122 C 0.9225(5) 0.6350(4) 0.5298(2) 0.0640(17) Uani 1 1 d . . . . .
H122 H 0.929656 0.620381 0.499091 0.077 Uiso 1 1 calc R U . . .
C123 C 0.9818(5) 0.6964(4) 0.5521(2) 0.074(2) Uani 1 1 d . . . . .
H123 H 1.029288 0.723966 0.536632 0.089 Uiso 1 1 calc R U . . .
C124 C 0.9725(5) 0.7178(4) 0.5964(3) 0.075(2) Uani 1 1 d . . . . .
H124 H 1.011928 0.761392 0.611425 0.090 Uiso 1 1 calc R U . . .
C125 C 0.9061(5) 0.6760(5) 0.6191(2) 0.079(2) Uani 1 1 d . . . . .
H125 H 0.900558 0.690013 0.649946 0.095 Uiso 1 1 calc R U . . .
C126 C 0.8476(4) 0.6140(4) 0.59721(19) 0.0610(16) Uani 1 1 d . . . . .
H126 H 0.803524 0.584236 0.613326 0.073 Uiso 1 1 calc R U . . .
C127 C 0.8038(4) 0.4475(3) 0.53169(15) 0.0402(12) Uani 1 1 d . . . . .
C128 C 0.8815(4) 0.4164(4) 0.55970(17) 0.0470(13) Uani 1 1 d . . . . .
H128 H 0.930217 0.448793 0.577285 0.056 Uiso 1 1 calc R U . . .
C129 C 0.8731(4) 0.3345(4) 0.55672(16) 0.0485(13) Uani 1 1 d . . . . .
H129 H 0.914152 0.298020 0.571991 0.058 Uiso 1 1 calc R U . . .
C131 C 0.1649(3) 0.5349(3) 0.10388(14) 0.0290(10) Uani 1 1 d . . . . .
C132 C 0.0686(3) 0.5036(3) 0.08159(14) 0.0283(10) Uani 1 1 d . . . . .
C133 C 0.0025(3) 0.5581(3) 0.06312(15) 0.0349(11) Uani 1 1 d . . . . .
H133 H 0.018689 0.615358 0.065309 0.042 Uiso 1 1 calc R U . . .
C134 C -0.0856(4) 0.5309(4) 0.04185(16) 0.0454(13) Uani 1 1 d . . . . .
H134 H -0.130356 0.569669 0.030581 0.054 Uiso 1 1 calc R U . . .
C135 C -0.1095(4) 0.4482(4) 0.03670(16) 0.0471(14) Uani 1 1 d . . . . .
H135 H -0.169960 0.429571 0.021500 0.056 Uiso 1 1 calc R U . . .
C136 C -0.0450(4) 0.3928(3) 0.05380(16) 0.0446(13) Uani 1 1 d . . . . .
H136 H -0.060182 0.335398 0.049811 0.054 Uiso 1 1 calc R U . . .
C137 C 0.0420(4) 0.4204(3) 0.07683(15) 0.0365(11) Uani 1 1 d . . . . .
H137 H 0.084302 0.381598 0.089636 0.044 Uiso 1 1 calc R U . . .
C138 C 0.2531(3) 0.4988(3) 0.08922(14) 0.0281(10) Uani 1 1 d . . . . .
C139 C 0.2602(4) 0.4295(3) 0.05611(15) 0.0329(10) Uani 1 1 d . . . . .
H139 H 0.206434 0.401050 0.039796 0.040 Uiso 1 1 calc R U . . .
C140 C 0.3566(3) 0.4128(3) 0.05263(14) 0.0327(10) Uani 1 1 d . . . . .
H140 H 0.383696 0.369121 0.034051 0.039 Uiso 1 1 calc R U . . .
C141 C 0.4114(3) 0.4728(3) 0.08212(14) 0.0283(10) Uani 1 1 d . . . . .
C142 C 0.5146(3) 0.4797(3) 0.08452(14) 0.0286(10) Uani 1 1 d . . . . .
C143 C 0.5700(3) 0.4123(3) 0.05981(15) 0.0320(10) Uani 1 1 d . . . . .
C144 C 0.5992(4) 0.4193(3) 0.01719(16) 0.0422(12) Uani 1 1 d . . . . .
H144 H 0.588282 0.469482 0.004137 0.051 Uiso 1 1 calc R U . . .
C145 C 0.6443(4) 0.3537(3) -0.00663(18) 0.0488(14) Uani 1 1 d . . . . .
H145 H 0.662897 0.359131 -0.035936 0.059 Uiso 1 1 calc R U . . .
C146 C 0.6617(4) 0.2823(3) 0.01175(19) 0.0531(15) Uani 1 1 d . . . . .
H146 H 0.691574 0.237354 -0.004751 0.064 Uiso 1 1 calc R U . . .
C147 C 0.6362(6) 0.2751(4) 0.0539(2) 0.076(2) Uani 1 1 d . . . . .
H147 H 0.651597 0.225837 0.067155 0.091 Uiso 1 1 calc R U . . .
C148 C 0.5881(5) 0.3386(3) 0.07789(18) 0.0584(17) Uani 1 1 d . . . . .
H148 H 0.567658 0.331326 0.106714 0.070 Uiso 1 1 calc R U . . .
C149 C 0.5697(3) 0.5444(3) 0.10784(14) 0.0298(10) Uani 1 1 d . . . . .
C150 C 0.6754(4) 0.5541(3) 0.10698(17) 0.0380(11) Uani 1 1 d . . . . .
H150 H 0.718953 0.518536 0.090690 0.046 Uiso 1 1 calc R U . . .
C151 C 0.7012(4) 0.6227(3) 0.13354(17) 0.0421(12) Uani 1 1 d . . . . .
H151 H 0.766483 0.644367 0.139650 0.051 Uiso 1 1 calc R U . . .
C152 C 0.6118(3) 0.6573(3) 0.15096(15) 0.0318(10) Uani 1 1 d . . . . .
C153 C 0.6058(3) 0.7281(3) 0.18066(15) 0.0318(10) Uani 1 1 d . . . . .
C154 C 0.6584(3) 0.0550(3) 0.17416(14) 0.0315(10) Uani 1 1 d . . . . .
C155 C 0.7007(3) 0.7752(3) 0.19326(17) 0.0364(11) Uani 1 1 d . . . . .
C156 C 0.7424(4) 0.8207(4) 0.1636(2) 0.0595(16) Uani 1 1 d . . . . .
H156 H 0.712427 0.820467 0.134601 0.071 Uiso 1 1 calc R U . . .
C157 C 0.8281(5) 0.8676(4) 0.1749(3) 0.073(2) Uani 1 1 d . . . . .
H157 H 0.853583 0.901167 0.154173 0.088 Uiso 1 1 calc R U . . .
C158 C 0.8749(5) 0.8658(4) 0.2147(3) 0.0686(19) Uani 1 1 d . . . . .
H158 H 0.935161 0.895606 0.221867 0.082 Uiso 1 1 calc R U . . .
C159 C 0.8346(6) 0.8206(5) 0.2447(3) 0.091(2) Uani 1 1 d . . . . .
H159 H 0.866848 0.819691 0.273155 0.109 Uiso 1 1 calc R U . . .
C160 C 0.7466(5) 0.7752(4) 0.2346(2) 0.0689(19) Uani 1 1 d . . . . .
H160 H 0.718952 0.744805 0.256231 0.083 Uiso 1 1 calc R U . . .
C161 C 0.5182(3) 0.7599(3) 0.19858(15) 0.0311(10) Uani 1 1 d . . . . .
C162 C 0.5130(4) 0.8330(3) 0.22885(15) 0.0357(11) Uani 1 1 d . . . . .
H162 H 0.567406 0.866336 0.241189 0.043 Uiso 1 1 calc R U . . .
C163 C 0.4173(4) 0.8454(3) 0.23643(15) 0.0367(11) Uani 1 1 d . . . . .
H163 H 0.391067 0.889307 0.255104 0.044 Uiso 1 1 calc R U . . .
C164 C 0.3613(3) 0.7798(3) 0.21106(14) 0.0304(10) Uani 1 1 d . . . . .
C165 C 0.2581(3) 0.7712(3) 0.20964(14) 0.0315(10) Uani 1 1 d . . . . .
C166 C 0.2011(3) 0.8366(3) 0.23519(15) 0.0353(11) Uani 1 1 d . . . . .
C167 C 0.1628(4) 0.8240(4) 0.27513(18) 0.0542(15) Uani 1 1 d . . . . .
H167 H 0.174063 0.773332 0.287693 0.065 Uiso 1 1 calc R U . . .
C168 C 0.1075(5) 0.8858(5) 0.2971(2) 0.0672(19) Uani 1 1 d . . . . .
H168 H 0.081032 0.877212 0.324622 0.081 Uiso 1 1 calc R U . . .
C169 C 0.0913(4) 0.9585(4) 0.2792(3) 0.0675(19) Uani 1 1 d . . . . .
H169 H 0.054510 1.000672 0.294647 0.081 Uiso 1 1 calc R U . . .
C170 C 0.1271(4) 0.9714(3) 0.2395(2) 0.0581(16) Uani 1 1 d . . . . .
H170 H 0.113986 1.021710 0.226875 0.070 Uiso 1 1 calc R U . . .
C171 C 0.1827(4) 0.9112(3) 0.21757(18) 0.0446(13) Uani 1 1 d . . . . .
H171 H 0.208693 0.920741 0.190045 0.053 Uiso 1 1 calc R U . . .
C172 C 0.2023(3) 0.7081(3) 0.18466(14) 0.0301(10) Uani 1 1 d . . . . .
C173 C 0.0967(3) 0.7011(3) 0.18342(14) 0.0319(10) Uani 1 1 d . . . . .
H173 H 0.053110 0.735896 0.200064 0.038 Uiso 1 1 calc R U . . .
C174 C 0.0703(3) 0.6358(3) 0.15422(14) 0.0322(10) Uani 1 1 d . . . . .
H174 H 0.004866 0.615699 0.146664 0.039 Uiso 1 1 calc R U . . .
C175 C 0.1605(3) 0.6023(3) 0.13668(14) 0.0269(9) Uani 1 1 d . . . . .
Cl1S Cl 0.3593(2) 0.16641(15) 0.02257(7) 0.1208(9) Uani 1 1 d . . . . .
Cl2S Cl 0.2137(2) 0.1844(5) -0.04467(12) 0.324(4) Uani 1 1 d . . . . .
Cl3S Cl 0.4034(2) 0.25960(13) -0.04964(7) 0.1149(9) Uani 1 1 d . . . . .
C1S C 0.3376(6) 0.1796(5) -0.0323(2) 0.087(2) Uani 1 1 d . . . . .
H1S H 0.361088 0.128164 -0.049165 0.104 Uiso 1 1 calc R U . . .
Cl4S Cl 1.1227(3) 0.5610(3) 0.31232(13) 0.1853(15) Uani 1 1 d . . . . .
Cl5S Cl 1.0556(2) 0.4451(3) 0.24193(14) 0.1806(15) Uani 1 1 d . . . . .
Cl6S Cl 0.94800(18) 0.5914(2) 0.25834(12) 0.1678(15) Uani 1 1 d . . . . .
C2S C 1.0669(6) 0.5504(6) 0.2600(3) 0.111(3) Uani 1 1 d . . . . .
H2S H 1.108577 0.578196 0.239459 0.133 Uiso 1 1 calc R U . . .
Cl7S Cl 0.8318(3) 0.6478(3) 0.40225(14) 0.2004(17) Uani 1 1 d . . . . .
Cl8S Cl 0.9444(4) 0.7709(4) 0.3662(2) 0.314(4) Uani 1 1 d . . . . .
Cl9S Cl 0.7514(4) 0.7614(4) 0.35108(14) 0.236(2) Uani 1 1 d . . . . .
C3S C 0.8466(12) 0.7050(10) 0.3641(7) 0.270(12) Uani 1 1 d . . . . .
H3S H 0.855257 0.665863 0.337136 0.324 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 2 -5 0.1533
0 0 1 0.1652
-1 -2 5 0.1533
0 1 0 0.1173
-5 1 -1 0.2180
5 -1 2 0.1503
0 0 -1 0.1823
0 -1 0 0.1173
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
Cl2 Sb1 Cl1 173.06(4) . . ?
C12 Sb1 Cl1 92.71(12) . . ?
C12 Sb1 Cl2 94.07(12) . . ?
C22 Sb1 Cl1 86.96(12) . . ?
C22 Sb1 Cl2 88.69(12) . . ?
C22 Sb1 C12 116.04(17) . . ?
C32 Sb1 Cl1 88.02(12) . . ?
C32 Sb1 Cl2 90.43(12) . . ?
C32 Sb1 C12 115.59(16) . . ?
C32 Sb1 C22 128.29(16) . . ?
N12 Zn1 N3 95.74(14) . . ?
N13 Zn1 N3 96.75(13) . . ?
N13 Zn1 N12 89.65(14) . . ?
N14 Zn1 N3 99.00(14) . . ?
N14 Zn1 N12 165.26(14) . . ?
N14 Zn1 N13 88.43(14) . . ?
N14 Zn1 N15 89.72(14) . . ?
N15 Zn1 N3 99.74(13) . . ?
N15 Zn1 N12 87.99(14) . . ?
N15 Zn1 N13 163.50(13) . . ?
N8 Zn2 N2 92.13(14) . . ?
N8 Zn2 N9 89.32(16) . . ?
N8 Zn2 N10 168.50(15) . . ?
N9 Zn2 N2 91.38(14) . . ?
N10 Zn2 N2 99.31(15) . . ?
N10 Zn2 N9 89.25(16) . . ?
N11 Zn2 N2 103.11(14) . . ?
N11 Zn2 N8 89.21(16) . . ?
N11 Zn2 N9 165.48(15) . . ?
N11 Zn2 N10 89.31(16) . . ?
N4 Zn3 N1 104.83(14) . . ?
N4 Zn3 N5 88.91(14) . . ?
N4 Zn3 N6 163.29(14) . . ?
N5 Zn3 N1 96.88(13) . . ?
N5 Zn3 N6 88.46(14) . . ?
N6 Zn3 N1 91.86(14) . . ?
N7 Zn3 N1 97.48(14) . . ?
N7 Zn3 N4 89.15(14) . . ?
N7 Zn3 N5 165.52(14) . . ?
N7 Zn3 N6 89.29(14) . . ?
C11 N1 Zn3 122.8(3) . . ?
C11 N1 C15 117.3(4) . . ?
C15 N1 Zn3 118.7(3) . . ?
C21 N2 Zn2 121.0(3) . . ?
C25 N2 Zn2 119.8(3) . . ?
C25 N2 C21 117.5(4) . . ?
C31 N3 Zn1 119.9(3) . . ?
C35 N3 Zn1 122.6(3) . . ?
C35 N3 C31 117.2(4) . . ?
C49 N4 Zn3 127.4(3) . . ?
C52 N4 Zn3 126.1(3) . . ?
C52 N4 C49 106.2(4) . . ?
C41 N5 Zn3 126.3(3) . . ?
C83 N5 Zn3 127.3(3) . . ?
C83 N5 C41 106.4(3) . . ?
C72 N6 Zn3 125.0(3) . . ?
C75 N6 Zn3 126.3(3) . . ?
C75 N6 C72 106.9(4) . . ?
C63 N7 Zn3 126.4(3) . . ?
C63 N7 C154 106.6(3) . . ?
C154 N7 Zn3 126.7(3) . . ?
C105 N8 Zn2 125.0(3) . . ?
C108 N8 Zn2 124.4(3) . . ?
C108 N8 C105 106.9(4) . . ?
C116 N9 Zn2 125.5(3) . . ?
C119 N9 Zn2 126.9(3) . . ?
C119 N9 C116 106.9(4) . . ?
C86 N10 Zn2 126.7(3) . . ?
C86 N10 C127 106.9(4) . . ?
C127 N10 Zn2 126.3(3) . . ?
C94 N11 Zn2 126.6(3) . . ?
C97 N11 Zn2 126.5(3) . . ?
C97 N11 C94 106.6(4) . . ?
C138 N12 Zn1 128.5(3) . . ?
C138 N12 C141 106.8(4) . . ?
C141 N12 Zn1 124.6(3) . . ?
C149 N13 Zn1 125.6(3) . . ?
C149 N13 C152 106.8(4) . . ?
C152 N13 Zn1 127.1(3) . . ?
C161 N14 Zn1 127.3(3) . . ?
C161 N14 C164 106.6(4) . . ?
C164 N14 Zn1 125.7(3) . . ?
C172 N15 Zn1 125.4(3) . . ?
C172 N15 C175 106.8(4) . . ?
C175 N15 Zn1 127.1(3) . . ?
N1 C11 H11 118.5 . . ?
N1 C11 C12 122.9(4) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 Sb1 120.7(3) . . ?
C13 C12 Sb1 120.1(3) . . ?
C13 C12 C11 119.1(4) . . ?
C12 C13 H13 120.8 . . ?
C12 C13 C14 118.5(5) . . ?
C14 C13 H13 120.8 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(5) . . ?
C15 C14 H14 120.5 . . ?
N1 C15 C14 123.1(4) . . ?
N1 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
N2 C21 H21 118.5 . . ?
N2 C21 C22 123.0(4) . . ?
C22 C21 H21 118.5 . . ?
C21 C22 Sb1 121.5(4) . . ?
C21 C22 C23 118.8(4) . . ?
C23 C22 Sb1 119.7(3) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.8(5) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.3(5) . . ?
C25 C24 H24 120.8 . . ?
N2 C25 C24 123.5(5) . . ?
N2 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
N3 C31 H31 118.4 . . ?
N3 C31 C32 123.1(4) . . ?
C32 C31 H31 118.4 . . ?
C31 C32 Sb1 118.8(3) . . ?
C33 C32 Sb1 122.2(3) . . ?
C33 C32 C31 118.9(4) . . ?
C32 C33 H33 120.9 . . ?
C32 C33 C34 118.1(4) . . ?
C34 C33 H33 120.9 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.3(5) . . ?
C35 C34 H34 120.3 . . ?
N3 C35 C34 123.2(5) . . ?
N3 C35 H35 118.4 . . ?
C34 C35 H35 118.4 . . ?
N5 C41 C42 126.2(4) . . ?
N5 C41 C85 109.1(4) . . ?
C42 C41 C85 124.6(4) . . ?
C41 C42 C43 116.0(4) . . ?
C49 C42 C41 125.3(4) . . ?
C49 C42 C43 118.6(4) . . ?
C44 C43 C42 120.5(4) . . ?
C44 C43 C48 118.1(4) . . ?
C48 C43 C42 121.3(4) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 C43 120.7(4) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(5) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.3 . . ?
C47 C46 C45 119.4(4) . . ?
C47 C46 H46 120.3 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.4(5) . . ?
C48 C47 H47 119.8 . . ?
C43 C48 C47 120.9(5) . . ?
C43 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
N4 C49 C42 125.1(4) . . ?
N4 C49 C50 109.4(4) . . ?
C42 C49 C50 125.6(4) . . ?
C49 C50 H50 126.1 . . ?
C51 C50 C49 107.8(4) . . ?
C51 C50 H50 126.1 . . ?
C50 C51 H51 126.3 . . ?
C50 C51 C52 107.3(4) . . ?
C52 C51 H51 126.3 . . ?
N4 C52 C51 109.3(4) . . ?
N4 C52 C53 125.4(4) . . ?
C53 C52 C51 125.3(4) . . ?
C52 C53 C54 116.8(4) . . ?
C154 C53 C52 125.9(4) . . ?
C154 C53 C54 117.3(4) . . ?
C55 C54 C53 121.9(4) . . ?
C55 C54 C59 118.0(5) . . ?
C59 C54 C53 120.1(4) . . ?
C54 C55 H55 119.4 . . ?
C54 C55 C56 121.2(5) . . ?
C56 C55 H55 119.4 . . ?
C55 C56 H56 120.1 . . ?
C57 C56 C55 119.9(6) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.6(5) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 H58 119.8 . . ?
C57 C58 C59 120.3(5) . . ?
C59 C58 H58 119.8 . . ?
C54 C59 C58 120.0(5) . . ?
C54 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C62 C61 H61 126.2 . . ?
C62 C61 C154 107.6(4) . . ?
C154 C61 H61 126.2 . . ?
C61 C62 H62 126.5 . . ?
C61 C62 C63 106.9(4) . . ?
C63 C62 H62 126.5 . . ?
N7 C63 C62 109.5(4) . . ?
N7 C63 C64 125.6(4) . . ?
C64 C63 C62 124.9(4) . . ?
C63 C64 C65 116.7(4) . . ?
C72 C64 C63 125.8(4) . . ?
C72 C64 C65 117.4(4) . . ?
C67 C65 C64 121.9(4) . . ?
C67 C65 C71 118.2(4) . . ?
C71 C65 C64 119.8(4) . . ?
C65 C67 H67 119.7 . . ?
C65 C67 C68 120.6(5) . . ?
C68 C67 H67 119.7 . . ?
C67 C68 H68 119.8 . . ?
C69 C68 C67 120.5(5) . . ?
C69 C68 H68 119.8 . . ?
C68 C69 H69 120.1 . . ?
C68 C69 C70 119.9(5) . . ?
C70 C69 H69 120.1 . . ?
C69 C70 H70 120.1 . . ?
C69 C70 C71 119.8(5) . . ?
C71 C70 H70 120.1 . . ?
C65 C71 C70 121.0(5) . . ?
C65 C71 H71 119.5 . . ?
C70 C71 H71 119.5 . . ?
N6 C72 C64 125.6(4) . . ?
N6 C72 C73 108.9(4) . . ?
C64 C72 C73 125.5(4) . . ?
C72 C73 H73 126.1 . . ?
C74 C73 C72 107.9(4) . . ?
C74 C73 H73 126.1 . . ?
C73 C74 H74 126.4 . . ?
C73 C74 C75 107.3(4) . . ?
C75 C74 H74 126.4 . . ?
N6 C75 C74 109.0(4) . . ?
N6 C75 C76 125.2(4) . . ?
C76 C75 C74 125.8(4) . . ?
C75 C76 C77 118.4(4) . . ?
C83 C76 C75 125.3(4) . . ?
C83 C76 C77 116.2(4) . . ?
C78 C77 C76 120.9(4) . . ?
C78 C77 C82 118.0(5) . . ?
C82 C77 C76 121.0(4) . . ?
C77 C78 H78 119.5 . . ?
C77 C78 C79 121.0(5) . . ?
C79 C78 H78 119.5 . . ?
C78 C79 H79 120.1 . . ?
C80 C79 C78 119.8(5) . . ?
C80 C79 H79 120.1 . . ?
C79 C80 H80 119.9 . . ?
C79 C80 C81 120.2(5) . . ?
C81 C80 H80 119.9 . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C82 119.9(5) . . ?
C82 C81 H81 120.0 . . ?
C77 C82 H82 119.6 . . ?
C81 C82 C77 120.8(5) . . ?
C81 C82 H82 119.6 . . ?
N5 C83 C76 125.4(4) . . ?
N5 C83 C84 109.4(4) . . ?
C76 C83 C84 125.1(4) . . ?
C83 C84 H84 126.2 . . ?
C85 C84 C83 107.6(4) . . ?
C85 C84 H84 126.2 . . ?
C41 C85 H85 126.2 . . ?
C84 C85 C41 107.5(4) . . ?
C84 C85 H85 126.2 . . ?
N10 C86 C87 125.7(5) . . ?
N10 C86 C129 108.9(5) . . ?
C87 C86 C129 125.3(5) . . ?
C86 C87 C88 118.1(5) . . ?
C86 C87 C94 125.3(5) . . ?
C94 C87 C88 116.5(5) . . ?
C89 C88 C87 119.6(5) . . ?
C93 C88 C87 121.6(5) . . ?
C93 C88 C89 118.8(5) . . ?
C88 C89 H89 120.1 . . ?
C88 C89 C90 119.8(6) . . ?
C90 C89 H89 120.1 . . ?
C89 C90 H90 119.7 . . ?
C91 C90 C89 120.6(7) . . ?
C91 C90 H90 119.7 . . ?
C90 C91 H91 119.7 . . ?
C90 C91 C92 120.6(6) . . ?
C92 C91 H91 119.7 . . ?
C91 C92 H92 120.4 . . ?
C91 C92 C93 119.3(7) . . ?
C93 C92 H92 120.4 . . ?
C88 C93 C92 120.9(6) . . ?
C88 C93 H93 119.5 . . ?
C92 C93 H93 119.5 . . ?
N11 C94 C87 125.7(5) . . ?
N11 C94 C95 109.0(5) . . ?
C87 C94 C95 125.1(5) . . ?
C94 C95 H95 126.3 . . ?
C96 C95 C94 107.4(5) . . ?
C96 C95 H95 126.3 . . ?
C95 C96 H96 126.5 . . ?
C95 C96 C97 107.1(5) . . ?
C97 C96 H96 126.5 . . ?
N11 C97 C96 109.9(4) . . ?
N11 C97 C98 125.5(4) . . ?
C98 C97 C96 124.6(5) . . ?
C97 C98 C99 118.9(4) . . ?
C97 C98 C105 125.1(5) . . ?
C105 C98 C99 116.0(4) . . ?
C100 C99 C98 122.4(5) . . ?
C100 C99 C104 119.1(6) . . ?
C104 C99 C98 118.3(5) . . ?
C99 C100 H100 120.4 . . ?
C99 C100 C101 119.2(6) . . ?
C101 C100 H100 120.4 . . ?
C100 C101 H101 120.0 . . ?
C102 C101 C100 120.0(6) . . ?
C102 C101 H101 120.0 . . ?
C101 C102 H102 119.7 . . ?
C103 C102 C101 120.7(7) . . ?
C103 C102 H102 119.7 . . ?
C102 C103 H103 119.6 . . ?
C102 C103 C104 120.7(7) . . ?
C104 C103 H103 119.6 . . ?
C99 C104 H104 119.8 . . ?
C103 C104 C99 120.3(6) . . ?
C103 C104 H104 119.8 . . ?
N8 C105 C98 125.6(4) . . ?
N8 C105 C106 109.1(4) . . ?
C98 C105 C106 125.0(5) . . ?
C105 C106 H106 126.3 . . ?
C107 C106 C105 107.3(5) . . ?
C107 C106 H106 126.3 . . ?
C106 C107 H107 126.2 . . ?
C106 C107 C108 107.6(4) . . ?
C108 C107 H107 126.2 . . ?
N8 C108 C107 109.1(4) . . ?
N8 C108 C109 126.0(4) . . ?
C109 C108 C107 124.8(4) . . ?
C108 C109 C110 115.2(4) . . ?
C108 C109 C116 125.7(4) . . ?
C116 C109 C110 118.8(4) . . ?
C111 C110 C109 119.2(5) . . ?
C115 C110 C109 122.6(4) . . ?
C115 C110 C111 117.7(5) . . ?
C110 C111 H111 119.5 . . ?
C112 C111 C110 120.9(5) . . ?
C112 C111 H111 119.5 . . ?
C111 C112 H112 119.7 . . ?
C113 C112 C111 120.6(5) . . ?
C113 C112 H112 119.7 . . ?
C112 C113 H113 120.2 . . ?
C112 C113 C114 119.7(5) . . ?
C114 C113 H113 120.2 . . ?
C113 C114 H114 120.0 . . ?
C113 C114 C115 120.0(6) . . ?
C115 C114 H114 120.0 . . ?
C110 C115 C114 121.0(5) . . ?
C110 C115 H115 119.5 . . ?
C114 C115 H115 119.5 . . ?
N9 C116 C109 125.3(4) . . ?
N9 C116 C117 109.1(5) . . ?
C109 C116 C117 125.6(5) . . ?
C116 C117 H117 126.1 . . ?
C118 C117 C116 107.7(5) . . ?
C118 C117 H117 126.1 . . ?
C117 C118 H118 126.6 . . ?
C117 C118 C119 106.9(5) . . ?
C119 C118 H118 126.6 . . ?
N9 C119 C118 109.3(5) . . ?
N9 C119 C120 125.7(5) . . ?
C120 C119 C118 125.0(5) . . ?
C119 C120 C121 116.2(5) . . ?
C127 C120 C119 125.5(5) . . ?
C127 C120 C121 118.3(5) . . ?
C122 C121 C120 120.5(5) . . ?
C126 C121 C120 121.4(5) . . ?
C126 C121 C122 118.1(5) . . ?
C121 C122 H122 119.7 . . ?
C123 C122 C121 120.5(6) . . ?
C123 C122 H122 119.7 . . ?
C122 C123 H123 119.8 . . ?
C124 C123 C122 120.3(6) . . ?
C124 C123 H123 119.8 . . ?
C123 C124 H124 120.1 . . ?
C123 C124 C125 119.8(6) . . ?
C125 C124 H124 120.1 . . ?
C124 C125 H125 119.9 . . ?
C126 C125 C124 120.1(6) . . ?
C126 C125 H125 119.9 . . ?
C121 C126 H126 119.6 . . ?
C125 C126 C121 120.9(6) . . ?
C125 C126 H126 119.6 . . ?
N10 C127 C120 125.6(5) . . ?
N10 C127 C128 108.5(5) . . ?
C120 C127 C128 125.8(5) . . ?
C127 C128 H128 125.9 . . ?
C129 C128 C127 108.2(5) . . ?
C129 C128 H128 125.9 . . ?
C86 C129 H129 126.3 . . ?
C128 C129 C86 107.4(5) . . ?
C128 C129 H129 126.3 . . ?
C138 C131 C132 118.3(4) . . ?
C138 C131 C175 124.5(4) . . ?
C175 C131 C132 117.1(4) . . ?
C133 C132 C131 120.3(4) . . ?
C137 C132 C131 122.8(4) . . ?
C137 C132 C133 116.9(4) . . ?
C132 C133 H133 119.3 . . ?
C134 C133 C132 121.5(5) . . ?
C134 C133 H133 119.3 . . ?
C133 C134 H134 119.7 . . ?
C135 C134 C133 120.7(5) . . ?
C135 C134 H134 119.7 . . ?
C134 C135 H135 120.4 . . ?
C134 C135 C136 119.2(5) . . ?
C136 C135 H135 120.4 . . ?
C135 C136 H136 119.8 . . ?
C135 C136 C137 120.3(5) . . ?
C137 C136 H136 119.8 . . ?
C132 C137 H137 119.3 . . ?
C136 C137 C132 121.4(5) . . ?
C136 C137 H137 119.3 . . ?
N12 C138 C131 125.0(4) . . ?
N12 C138 C139 109.0(4) . . ?
C131 C138 C139 126.0(4) . . ?
C138 C139 H139 126.3 . . ?
C140 C139 C138 107.4(4) . . ?
C140 C139 H139 126.3 . . ?
C139 C140 H140 126.3 . . ?
C139 C140 C141 107.4(4) . . ?
C141 C140 H140 126.3 . . ?
N12 C141 C140 109.3(4) . . ?
N12 C141 C142 126.7(4) . . ?
C142 C141 C140 123.9(4) . . ?
C141 C142 C143 116.8(4) . . ?
C141 C142 C149 125.4(4) . . ?
C149 C142 C143 117.8(4) . . ?
C144 C143 C142 121.5(4) . . ?
C148 C143 C142 120.5(4) . . ?
C148 C143 C144 117.9(4) . . ?
C143 C144 H144 119.6 . . ?
C143 C144 C145 120.8(5) . . ?
C145 C144 H144 119.6 . . ?
C144 C145 H145 119.9 . . ?
C146 C145 C144 120.3(5) . . ?
C146 C145 H145 119.9 . . ?
C145 C146 H146 120.1 . . ?
C145 C146 C147 119.8(5) . . ?
C147 C146 H146 120.1 . . ?
C146 C147 H147 119.4 . . ?
C146 C147 C148 121.1(5) . . ?
C148 C147 H147 119.4 . . ?
C143 C148 C147 120.0(5) . . ?
C143 C148 H148 120.0 . . ?
C147 C148 H148 120.0 . . ?
N13 C149 C142 125.8(4) . . ?
N13 C149 C150 109.6(4) . . ?
C142 C149 C150 124.6(4) . . ?
C149 C150 H150 126.4 . . ?
C151 C150 C149 107.3(4) . . ?
C151 C150 H150 126.4 . . ?
C150 C151 H151 126.3 . . ?
C150 C151 C152 107.4(4) . . ?
C152 C151 H151 126.3 . . ?
N13 C152 C151 108.9(4) . . ?
N13 C152 C153 125.1(4) . . ?
C153 C152 C151 125.9(4) . . ?
C152 C153 C155 116.8(4) . . ?
C152 C153 C161 125.4(4) . . ?
C161 C153 C155 117.7(4) . . ?
N7 C154 C53 125.3(4) . . ?
N7 C154 C61 109.3(4) . . ?
C53 C154 C61 125.4(4) . . ?
C156 C155 C153 120.1(5) . . ?
C156 C155 C160 118.1(5) . . ?
C160 C155 C153 121.7(5) . . ?
C155 C156 H156 119.3 . . ?
C155 C156 C157 121.4(6) . . ?
C157 C156 H156 119.3 . . ?
C156 C157 H157 119.6 . . ?
C158 C157 C156 120.7(6) . . ?
C158 C157 H157 119.6 . . ?
C157 C158 H158 120.7 . . ?
C157 C158 C159 118.7(6) . . ?
C159 C158 H158 120.7 . . ?
C158 C159 H159 119.2 . . ?
C158 C159 C160 121.7(7) . . ?
C160 C159 H159 119.2 . . ?
C155 C160 C159 119.4(6) . . ?
C155 C160 H160 120.3 . . ?
C159 C160 H160 120.3 . . ?
N14 C161 C153 125.4(4) . . ?
N14 C161 C162 109.7(4) . . ?
C153 C161 C162 124.8(4) . . ?
C161 C162 H162 126.4 . . ?
C163 C162 C161 107.2(4) . . ?
C163 C162 H162 126.4 . . ?
C162 C163 H163 126.3 . . ?
C162 C163 C164 107.4(4) . . ?
C164 C163 H163 126.3 . . ?
N14 C164 C163 109.2(4) . . ?
N14 C164 C165 125.8(4) . . ?
C165 C164 C163 125.1(4) . . ?
C164 C165 C166 117.5(4) . . ?
C164 C165 C172 125.7(4) . . ?
C172 C165 C166 116.7(4) . . ?
C167 C166 C165 121.8(5) . . ?
C167 C166 C171 118.7(5) . . ?
C171 C166 C165 119.5(4) . . ?
C166 C167 H167 120.1 . . ?
C166 C167 C168 119.7(6) . . ?
C168 C167 H167 120.1 . . ?
C167 C168 H168 119.9 . . ?
C169 C168 C167 120.3(6) . . ?
C169 C168 H168 119.9 . . ?
C168 C169 H169 119.7 . . ?
C170 C169 C168 120.7(6) . . ?
C170 C169 H169 119.7 . . ?
C169 C170 H170 120.1 . . ?
C169 C170 C171 119.8(6) . . ?
C171 C170 H170 120.1 . . ?
C166 C171 H171 119.6 . . ?
C170 C171 C166 120.8(5) . . ?
C170 C171 H171 119.6 . . ?
N15 C172 C165 125.6(4) . . ?
N15 C172 C173 109.7(4) . . ?
C165 C172 C173 124.7(4) . . ?
C172 C173 H173 126.3 . . ?
C174 C173 C172 107.4(4) . . ?
C174 C173 H173 126.3 . . ?
C173 C174 H174 126.5 . . ?
C173 C174 C175 106.9(4) . . ?
C175 C174 H174 126.5 . . ?
N15 C175 C131 126.0(4) . . ?
N15 C175 C174 109.2(4) . . ?
C131 C175 C174 124.8(4) . . ?
Cl1S C1S Cl3S 113.9(5) . . ?
Cl1S C1S H1S 106.2 . . ?
Cl2S C1S Cl1S 110.2(4) . . ?
Cl2S C1S Cl3S 113.5(5) . . ?
Cl2S C1S H1S 106.2 . . ?
Cl3S C1S H1S 106.2 . . ?
Cl4S C2S Cl5S 108.9(5) . . ?
Cl4S C2S Cl6S 112.4(6) . . ?
Cl4S C2S H2S 109.4 . . ?
Cl5S C2S H2S 109.4 . . ?
Cl6S C2S Cl5S 107.2(5) . . ?
Cl6S C2S H2S 109.4 . . ?
Cl7S C3S Cl8S 121.0(10) . . ?
Cl7S C3S Cl9S 115.8(13) . . ?
Cl7S C3S H3S 104.8 . . ?
Cl8S C3S H3S 104.8 . . ?
Cl9S C3S Cl8S 104.1(8) . . ?
Cl9S C3S H3S 104.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 Cl1 2.4604(11) . ?
Sb1 Cl2 2.4232(11) . ?
Sb1 C12 2.120(4) . ?
Sb1 C22 2.113(4) . ?
Sb1 C32 2.110(4) . ?
Zn1 N3 2.178(3) . ?
Zn1 N12 2.065(4) . ?
Zn1 N13 2.065(4) . ?
Zn1 N14 2.055(3) . ?
Zn1 N15 2.062(4) . ?
Zn2 N2 2.227(4) . ?
Zn2 N8 2.057(4) . ?
Zn2 N9 2.062(4) . ?
Zn2 N10 2.059(4) . ?
Zn2 N11 2.050(4) . ?
Zn3 N1 2.193(4) . ?
Zn3 N4 2.061(4) . ?
Zn3 N5 2.061(3) . ?
Zn3 N6 2.079(4) . ?
Zn3 N7 2.053(3) . ?
N1 C11 1.340(5) . ?
N1 C15 1.343(6) . ?
N2 C21 1.339(6) . ?
N2 C25 1.318(6) . ?
N3 C31 1.335(6) . ?
N3 C35 1.330(6) . ?
N4 C49 1.378(5) . ?
N4 C52 1.376(6) . ?
N5 C41 1.379(5) . ?
N5 C83 1.376(6) . ?
N6 C72 1.375(5) . ?
N6 C75 1.372(6) . ?
N7 C63 1.371(5) . ?
N7 C154 1.372(6) . ?
N8 C105 1.372(6) . ?
N8 C108 1.369(6) . ?
N9 C116 1.371(6) . ?
N9 C119 1.356(6) . ?
N10 C86 1.375(6) . ?
N10 C127 1.377(6) . ?
N11 C94 1.381(6) . ?
N11 C97 1.363(6) . ?
N12 C138 1.368(6) . ?
N12 C141 1.372(5) . ?
N13 C149 1.365(5) . ?
N13 C152 1.380(6) . ?
N14 C161 1.365(6) . ?
N14 C164 1.371(6) . ?
N15 C172 1.366(5) . ?
N15 C175 1.369(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(6) . ?
C12 C13 1.380(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(7) . ?
C15 H15 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.372(6) . ?
C22 C23 1.377(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.382(7) . ?
C25 H25 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.387(6) . ?
C32 C33 1.374(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(7) . ?
C35 H35 0.9500 . ?
C41 C42 1.401(6) . ?
C41 C85 1.439(6) . ?
C42 C43 1.503(6) . ?
C42 C49 1.397(6) . ?
C43 C44 1.379(6) . ?
C43 C48 1.381(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.376(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.358(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.435(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.335(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.443(6) . ?
C52 C53 1.400(6) . ?
C53 C54 1.504(6) . ?
C53 C154 1.396(6) . ?
C54 C55 1.372(7) . ?
C54 C59 1.395(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(8) . ?
C56 H56 0.9500 . ?
C56 C57 1.353(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.353(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.397(8) . ?
C59 H59 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.346(7) . ?
C61 C154 1.435(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.441(6) . ?
C63 C64 1.402(6) . ?
C64 C65 1.501(6) . ?
C64 C72 1.397(6) . ?
C65 C67 1.376(7) . ?
C65 C71 1.380(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.388(7) . ?
C68 H68 0.9500 . ?
C68 C69 1.363(8) . ?
C69 H69 0.9500 . ?
C69 C70 1.365(8) . ?
C70 H70 0.9500 . ?
C70 C71 1.390(7) . ?
C71 H71 0.9500 . ?
C72 C73 1.433(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.340(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.439(6) . ?
C75 C76 1.410(6) . ?
C76 C77 1.498(7) . ?
C76 C83 1.405(6) . ?
C77 C78 1.387(7) . ?
C77 C82 1.395(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.398(7) . ?
C79 H79 0.9500 . ?
C79 C80 1.367(8) . ?
C80 H80 0.9500 . ?
C80 C81 1.382(9) . ?
C81 H81 0.9500 . ?
C81 C82 1.388(8) . ?
C82 H82 0.9500 . ?
C83 C84 1.433(6) . ?
C84 H84 0.9500 . ?
C84 C85 1.339(7) . ?
C85 H85 0.9500 . ?
C86 C87 1.390(7) . ?
C86 C129 1.443(7) . ?
C87 C88 1.496(7) . ?
C87 C94 1.406(7) . ?
C88 C89 1.391(8) . ?
C88 C93 1.377(8) . ?
C89 H89 0.9500 . ?
C89 C90 1.393(9) . ?
C90 H90 0.9500 . ?
C90 C91 1.360(10) . ?
C91 H91 0.9500 . ?
C91 C92 1.369(10) . ?
C92 H92 0.9500 . ?
C92 C93 1.399(8) . ?
C93 H93 0.9500 . ?
C94 C95 1.435(7) . ?
C95 H95 0.9500 . ?
C95 C96 1.351(8) . ?
C96 H96 0.9500 . ?
C96 C97 1.434(7) . ?
C97 C98 1.397(7) . ?
C98 C99 1.498(7) . ?
C98 C105 1.409(7) . ?
C99 C100 1.367(8) . ?
C99 C104 1.385(8) . ?
C100 H100 0.9500 . ?
C100 C101 1.421(9) . ?
C101 H101 0.9500 . ?
C101 C102 1.350(10) . ?
C102 H102 0.9500 . ?
C102 C103 1.341(10) . ?
C103 H103 0.9500 . ?
C103 C104 1.378(9) . ?
C104 H104 0.9500 . ?
C105 C106 1.436(7) . ?
C106 H106 0.9500 . ?
C106 C107 1.342(7) . ?
C107 H107 0.9500 . ?
C107 C108 1.434(7) . ?
C108 C109 1.392(7) . ?
C109 C110 1.497(6) . ?
C109 C116 1.398(7) . ?
C110 C111 1.389(7) . ?
C110 C115 1.371(7) . ?
C111 H111 0.9500 . ?
C111 C112 1.374(7) . ?
C112 H112 0.9500 . ?
C112 C113 1.358(8) . ?
C113 H113 0.9500 . ?
C113 C114 1.366(8) . ?
C114 H114 0.9500 . ?
C114 C115 1.392(8) . ?
C115 H115 0.9500 . ?
C116 C117 1.422(7) . ?
C117 H117 0.9500 . ?
C117 C118 1.340(8) . ?
C118 H118 0.9500 . ?
C118 C119 1.437(7) . ?
C119 C120 1.410(7) . ?
C120 C121 1.497(7) . ?
C120 C127 1.394(7) . ?
C121 C122 1.392(8) . ?
C121 C126 1.387(7) . ?
C122 H122 0.9500 . ?
C122 C123 1.379(9) . ?
C123 H123 0.9500 . ?
C123 C124 1.370(9) . ?
C124 H124 0.9500 . ?
C124 C125 1.376(9) . ?
C125 H125 0.9500 . ?
C125 C126 1.375(8) . ?
C126 H126 0.9500 . ?
C127 C128 1.439(7) . ?
C128 H128 0.9500 . ?
C128 C129 1.329(8) . ?
C129 H129 0.9500 . ?
C131 C132 1.497(6) . ?
C131 C138 1.405(6) . ?
C131 C175 1.412(6) . ?
C132 C133 1.396(6) . ?
C132 C137 1.390(6) . ?
C133 H133 0.9500 . ?
C133 C134 1.374(7) . ?
C134 H134 0.9500 . ?
C134 C135 1.373(8) . ?
C135 H135 0.9500 . ?
C135 C136 1.374(8) . ?
C136 H136 0.9500 . ?
C136 C137 1.385(7) . ?
C137 H137 0.9500 . ?
C138 C139 1.443(6) . ?
C139 H139 0.9500 . ?
C139 C140 1.338(6) . ?
C140 H140 0.9500 . ?
C140 C141 1.435(6) . ?
C141 C142 1.395(6) . ?
C142 C143 1.494(6) . ?
C142 C149 1.400(6) . ?
C143 C144 1.388(6) . ?
C143 C148 1.383(7) . ?
C144 H144 0.9500 . ?
C144 C145 1.390(7) . ?
C145 H145 0.9500 . ?
C145 C146 1.351(7) . ?
C146 H146 0.9500 . ?
C146 C147 1.359(8) . ?
C147 H147 0.9500 . ?
C147 C148 1.388(8) . ?
C148 H148 0.9500 . ?
C149 C150 1.437(6) . ?
C150 H150 0.9500 . ?
C150 C151 1.346(7) . ?
C151 H151 0.9500 . ?
C151 C152 1.440(6) . ?
C152 C153 1.397(6) . ?
C153 C155 1.503(6) . ?
C153 C161 1.407(6) . ?
C155 C156 1.362(7) . ?
C155 C160 1.371(8) . ?
C156 H156 0.9500 . ?
C156 C157 1.392(8) . ?
C157 H157 0.9500 . ?
C157 C158 1.336(9) . ?
C158 H158 0.9500 . ?
C158 C159 1.358(10) . ?
C159 H159 0.9500 . ?
C159 C160 1.400(9) . ?
C160 H160 0.9500 . ?
C161 C162 1.435(6) . ?
C162 H162 0.9500 . ?
C162 C163 1.338(7) . ?
C163 H163 0.9500 . ?
C163 C164 1.440(6) . ?
C164 C165 1.399(6) . ?
C165 C166 1.496(6) . ?
C165 C172 1.406(6) . ?
C166 C167 1.377(7) . ?
C166 C171 1.389(7) . ?
C167 H167 0.9500 . ?
C167 C168 1.393(8) . ?
C168 H168 0.9500 . ?
C168 C169 1.361(9) . ?
C169 H169 0.9500 . ?
C169 C170 1.357(9) . ?
C170 H170 0.9500 . ?
C170 C171 1.377(7) . ?
C171 H171 0.9500 . ?
C172 C173 1.428(6) . ?
C173 H173 0.9500 . ?
C173 C174 1.350(6) . ?
C174 H174 0.9500 . ?
C174 C175 1.442(6) . ?
Cl1S C1S 1.711(7) . ?
Cl2S C1S 1.699(9) . ?
Cl3S C1S 1.713(8) . ?
C1S H1S 1.0000 . ?
Cl4S C2S 1.717(10) . ?
Cl5S C2S 1.749(11) . ?
Cl6S C2S 1.741(8) . ?
C2S H2S 1.0000 . ?
Cl7S C3S 1.573(15) . ?
Cl8S C3S 1.692(15) . ?
Cl9S C3S 1.637(14) . ?
C3S H3S 1.0000 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 C12 C13 C14 178.0(5) . . . . ?
Sb1 C22 C23 C24 -179.1(4) . . . . ?
Sb1 C32 C33 C34 -179.2(4) . . . . ?
Zn1 N3 C31 C32 -171.3(3) . . . . ?
Zn1 N3 C35 C34 171.0(5) . . . . ?
Zn1 N12 C138 C131 2.9(6) . . . . ?
Zn1 N12 C138 C139 -177.3(3) . . . . ?
Zn1 N12 C141 C140 176.2(3) . . . . ?
Zn1 N12 C141 C142 -8.5(6) . . . . ?
Zn1 N13 C149 C142 7.9(6) . . . . ?
Zn1 N13 C149 C150 -172.5(3) . . . . ?
Zn1 N13 C152 C151 172.0(3) . . . . ?
Zn1 N13 C152 C153 -6.5(6) . . . . ?
Zn1 N14 C161 C153 10.5(6) . . . . ?
Zn1 N14 C161 C162 -172.0(3) . . . . ?
Zn1 N14 C164 C163 172.3(3) . . . . ?
Zn1 N14 C164 C165 -8.1(6) . . . . ?
Zn1 N15 C172 C165 13.1(6) . . . . ?
Zn1 N15 C172 C173 -169.6(3) . . . . ?
Zn1 N15 C175 C131 -11.6(6) . . . . ?
Zn1 N15 C175 C174 169.0(3) . . . . ?
Zn2 N2 C21 C22 163.0(3) . . . . ?
Zn2 N2 C25 C24 -164.6(5) . . . . ?
Zn2 N8 C105 C98 14.6(6) . . . . ?
Zn2 N8 C105 C106 -159.6(3) . . . . ?
Zn2 N8 C108 C107 160.2(3) . . . . ?
Zn2 N8 C108 C109 -16.0(6) . . . . ?
Zn2 N9 C116 C109 4.3(7) . . . . ?
Zn2 N9 C116 C117 -174.1(3) . . . . ?
Zn2 N9 C119 C118 174.8(3) . . . . ?
Zn2 N9 C119 C120 -3.0(7) . . . . ?
Zn2 N10 C86 C87 -8.1(7) . . . . ?
Zn2 N10 C86 C129 176.0(3) . . . . ?
Zn2 N10 C127 C120 5.8(7) . . . . ?
Zn2 N10 C127 C128 -175.5(3) . . . . ?
Zn2 N11 C94 C87 0.6(7) . . . . ?
Zn2 N11 C94 C95 -175.7(3) . . . . ?
Zn2 N11 C97 C96 175.4(3) . . . . ?
Zn2 N11 C97 C98 -2.9(7) . . . . ?
Zn3 N1 C11 C12 168.6(3) . . . . ?
Zn3 N1 C15 C14 -168.6(5) . . . . ?
Zn3 N4 C49 C42 5.6(6) . . . . ?
Zn3 N4 C49 C50 -174.2(3) . . . . ?
Zn3 N4 C52 C51 174.2(3) . . . . ?
Zn3 N4 C52 C53 -7.7(6) . . . . ?
Zn3 N5 C41 C42 -4.3(6) . . . . ?
Zn3 N5 C41 C85 179.8(3) . . . . ?
Zn3 N5 C83 C76 1.3(6) . . . . ?
Zn3 N5 C83 C84 179.9(3) . . . . ?
Zn3 N6 C72 C64 14.7(6) . . . . ?
Zn3 N6 C72 C73 -165.7(3) . . . . ?
Zn3 N6 C75 C74 165.0(3) . . . . ?
Zn3 N6 C75 C76 -15.6(6) . . . . ?
Zn3 N7 C63 C62 172.7(3) . . . . ?
Zn3 N7 C63 C64 -5.6(6) . . . . ?
Zn3 N7 C154 C53 8.0(6) . . . . ?
Zn3 N7 C154 C61 -172.3(3) . . . . ?
N1 C11 C12 Sb1 -179.3(3) . . . . ?
N1 C11 C12 C13 -0.6(7) . . . . ?
N2 C21 C22 Sb1 -177.9(3) . . . . ?
N2 C21 C22 C23 0.4(7) . . . . ?
N3 C31 C32 Sb1 176.5(3) . . . . ?
N3 C31 C32 C33 0.7(7) . . . . ?
N4 C49 C50 C51 -0.1(5) . . . . ?
N4 C52 C53 C54 -178.8(4) . . . . ?
N4 C52 C53 C154 -1.8(7) . . . . ?
N5 C41 C42 C43 179.9(4) . . . . ?
N5 C41 C42 C49 -2.9(7) . . . . ?
N5 C41 C85 C84 0.4(5) . . . . ?
N5 C83 C84 C85 0.5(5) . . . . ?
N6 C72 C73 C74 0.5(5) . . . . ?
N6 C75 C76 C77 -173.1(4) . . . . ?
N6 C75 C76 C83 3.6(7) . . . . ?
N7 C63 C64 C65 179.6(4) . . . . ?
N7 C63 C64 C72 -2.1(7) . . . . ?
N8 C105 C106 C107 -0.3(6) . . . . ?
N8 C108 C109 C110 171.2(4) . . . . ?
N8 C108 C109 C116 -2.2(8) . . . . ?
N9 C116 C117 C118 1.0(6) . . . . ?
N9 C119 C120 C121 177.0(4) . . . . ?
N9 C119 C120 C127 -3.5(8) . . . . ?
N10 C86 C87 C88 -176.1(4) . . . . ?
N10 C86 C87 C94 0.5(8) . . . . ?
N10 C86 C129 C128 0.5(6) . . . . ?
N10 C127 C128 C129 -1.8(6) . . . . ?
N11 C94 C95 C96 1.3(6) . . . . ?
N11 C97 C98 C99 167.9(4) . . . . ?
N11 C97 C98 C105 -8.6(8) . . . . ?
N12 C138 C139 C140 2.0(5) . . . . ?
N12 C141 C142 C143 175.8(4) . . . . ?
N12 C141 C142 C149 -4.6(7) . . . . ?
N13 C149 C150 C151 0.8(5) . . . . ?
N13 C152 C153 C155 -177.7(4) . . . . ?
N13 C152 C153 C161 0.4(7) . . . . ?
N14 C161 C162 C163 -0.7(5) . . . . ?
N14 C164 C165 C166 -177.2(4) . . . . ?
N14 C164 C165 C172 -0.3(7) . . . . ?
N15 C172 C173 C174 -0.5(5) . . . . ?
C11 N1 C15 C14 -0.7(9) . . . . ?
C11 C12 C13 C14 -0.8(9) . . . . ?
C12 C13 C14 C15 1.4(10) . . . . ?
C13 C14 C15 N1 -0.6(11) . . . . ?
C15 N1 C11 C12 1.3(7) . . . . ?
C21 N2 C25 C24 0.5(8) . . . . ?
C21 C22 C23 C24 2.5(8) . . . . ?
C22 C23 C24 C25 -3.8(9) . . . . ?
C23 C24 C25 N2 2.4(9) . . . . ?
C25 N2 C21 C22 -2.0(7) . . . . ?
C31 N3 C35 C34 -2.2(8) . . . . ?
C31 C32 C33 C34 -3.5(8) . . . . ?
C32 C33 C34 C35 3.5(9) . . . . ?
C33 C34 C35 N3 -0.6(10) . . . . ?
C35 N3 C31 C32 2.2(7) . . . . ?
C41 N5 C83 C76 -178.8(4) . . . . ?
C41 N5 C83 C84 -0.2(5) . . . . ?
C41 C42 C43 C44 102.3(5) . . . . ?
C41 C42 C43 C48 -74.5(6) . . . . ?
C41 C42 C49 N4 2.3(7) . . . . ?
C41 C42 C49 C50 -178.0(4) . . . . ?
C42 C41 C85 C84 -175.7(4) . . . . ?
C42 C43 C44 C45 -175.5(5) . . . . ?
C42 C43 C48 C47 175.7(5) . . . . ?
C42 C49 C50 C51 -179.9(4) . . . . ?
C43 C42 C49 N4 179.3(4) . . . . ?
C43 C42 C49 C50 -0.9(6) . . . . ?
C43 C44 C45 C46 0.2(8) . . . . ?
C44 C43 C48 C47 -1.1(8) . . . . ?
C44 C45 C46 C47 -1.9(8) . . . . ?
C45 C46 C47 C48 2.2(8) . . . . ?
C46 C47 C48 C43 -0.6(9) . . . . ?
C48 C43 C44 C45 1.3(8) . . . . ?
C49 N4 C52 C51 -0.4(5) . . . . ?
C49 N4 C52 C53 177.6(4) . . . . ?
C49 C42 C43 C44 -75.0(6) . . . . ?
C49 C42 C43 C48 108.2(5) . . . . ?
C49 C50 C51 C52 -0.1(5) . . . . ?
C50 C51 C52 N4 0.4(5) . . . . ?
C50 C51 C52 C53 -177.7(4) . . . . ?
C51 C52 C53 C54 -1.0(7) . . . . ?
C51 C52 C53 C154 176.0(4) . . . . ?
C52 N4 C49 C42 -179.9(4) . . . . ?
C52 N4 C49 C50 0.3(5) . . . . ?
C52 C53 C54 C55 -79.0(6) . . . . ?
C52 C53 C54 C59 101.6(5) . . . . ?
C52 C53 C154 N7 1.7(7) . . . . ?
C52 C53 C154 C61 -178.0(5) . . . . ?
C53 C54 C55 C56 179.2(5) . . . . ?
C53 C54 C59 C58 -178.6(5) . . . . ?
C54 C53 C154 N7 178.7(4) . . . . ?
C54 C53 C154 C61 -1.0(7) . . . . ?
C54 C55 C56 C57 0.5(9) . . . . ?
C55 C54 C59 C58 1.9(8) . . . . ?
C55 C56 C57 C58 -0.1(9) . . . . ?
C56 C57 C58 C59 0.6(9) . . . . ?
C57 C58 C59 C54 -1.6(9) . . . . ?
C59 C54 C55 C56 -1.4(8) . . . . ?
C61 C62 C63 N7 0.4(5) . . . . ?
C61 C62 C63 C64 178.7(4) . . . . ?
C62 C61 C154 N7 -1.3(5) . . . . ?
C62 C61 C154 C53 178.5(4) . . . . ?
C62 C63 C64 C65 1.5(6) . . . . ?
C62 C63 C64 C72 179.8(4) . . . . ?
C63 N7 C154 C53 -178.3(4) . . . . ?
C63 N7 C154 C61 1.5(5) . . . . ?
C63 C64 C65 C67 -93.5(6) . . . . ?
C63 C64 C65 C71 85.4(6) . . . . ?
C63 C64 C72 N6 -2.9(7) . . . . ?
C63 C64 C72 C73 177.6(4) . . . . ?
C64 C65 C67 C68 179.7(5) . . . . ?
C64 C65 C71 C70 179.4(5) . . . . ?
C64 C72 C73 C74 -180.0(4) . . . . ?
C65 C64 C72 N6 175.3(4) . . . . ?
C65 C64 C72 C73 -4.1(7) . . . . ?
C65 C67 C68 C69 0.4(9) . . . . ?
C67 C65 C71 C70 -1.6(8) . . . . ?
C67 C68 C69 C70 -0.5(9) . . . . ?
C68 C69 C70 C71 -0.3(10) . . . . ?
C69 C70 C71 C65 1.4(9) . . . . ?
C71 C65 C67 C68 0.7(8) . . . . ?
C72 N6 C75 C74 -0.5(5) . . . . ?
C72 N6 C75 C76 178.9(4) . . . . ?
C72 C64 C65 C67 88.0(6) . . . . ?
C72 C64 C65 C71 -93.0(6) . . . . ?
C72 C73 C74 C75 -0.8(5) . . . . ?
C73 C74 C75 N6 0.9(5) . . . . ?
C73 C74 C75 C76 -178.6(4) . . . . ?
C74 C75 C76 C77 6.2(7) . . . . ?
C74 C75 C76 C83 -177.0(4) . . . . ?
C75 N6 C72 C64 -179.5(4) . . . . ?
C75 N6 C72 C73 0.0(5) . . . . ?
C75 C76 C77 C78 59.1(6) . . . . ?
C75 C76 C77 C82 -125.1(5) . . . . ?
C75 C76 C83 N5 4.1(7) . . . . ?
C75 C76 C83 C84 -174.4(4) . . . . ?
C76 C77 C78 C79 173.4(5) . . . . ?
C76 C77 C82 C81 -171.9(5) . . . . ?
C76 C83 C84 C85 179.1(4) . . . . ?
C77 C76 C83 N5 -179.1(4) . . . . ?
C77 C76 C83 C84 2.4(6) . . . . ?
C77 C78 C79 C80 -0.7(8) . . . . ?
C78 C77 C82 C81 4.0(8) . . . . ?
C78 C79 C80 C81 2.5(9) . . . . ?
C79 C80 C81 C82 -1.0(9) . . . . ?
C80 C81 C82 C77 -2.4(9) . . . . ?
C82 C77 C78 C79 -2.5(8) . . . . ?
C83 N5 C41 C42 175.9(4) . . . . ?
C83 N5 C41 C85 -0.1(4) . . . . ?
C83 C76 C77 C78 -117.9(5) . . . . ?
C83 C76 C77 C82 57.9(6) . . . . ?
C83 C84 C85 C41 -0.5(5) . . . . ?
C85 C41 C42 C43 -4.7(6) . . . . ?
C85 C41 C42 C49 172.4(4) . . . . ?
C86 N10 C127 C120 -176.6(5) . . . . ?
C86 N10 C127 C128 2.1(5) . . . . ?
C86 C87 C88 C89 108.2(6) . . . . ?
C86 C87 C88 C93 -71.5(7) . . . . ?
C86 C87 C94 N11 3.5(8) . . . . ?
C86 C87 C94 C95 179.2(5) . . . . ?
C87 C86 C129 C128 -175.4(5) . . . . ?
C87 C88 C89 C90 -179.1(6) . . . . ?
C87 C88 C93 C92 179.0(6) . . . . ?
C87 C94 C95 C96 -175.0(5) . . . . ?
C88 C87 C94 N11 -179.8(4) . . . . ?
C88 C87 C94 C95 -4.1(7) . . . . ?
C88 C89 C90 C91 -0.1(12) . . . . ?
C89 C88 C93 C92 -0.7(9) . . . . ?
C89 C90 C91 C92 -0.2(13) . . . . ?
C90 C91 C92 C93 0.1(12) . . . . ?
C91 C92 C93 C88 0.4(10) . . . . ?
C93 C88 C89 C90 0.6(10) . . . . ?
C94 N11 C97 C96 1.3(5) . . . . ?
C94 N11 C97 C98 -177.1(5) . . . . ?
C94 C87 C88 C89 -68.8(7) . . . . ?
C94 C87 C88 C93 111.6(6) . . . . ?
C94 C95 C96 C97 -0.5(6) . . . . ?
C95 C96 C97 N11 -0.5(6) . . . . ?
C95 C96 C97 C98 177.8(5) . . . . ?
C96 C97 C98 C99 -10.1(8) . . . . ?
C96 C97 C98 C105 173.3(5) . . . . ?
C97 N11 C94 C87 174.7(5) . . . . ?
C97 N11 C94 C95 -1.5(5) . . . . ?
C97 C98 C99 C100 115.5(6) . . . . ?
C97 C98 C99 C104 -69.4(6) . . . . ?
C97 C98 C105 N8 2.2(8) . . . . ?
C97 C98 C105 C106 175.5(5) . . . . ?
C98 C99 C100 C101 175.2(5) . . . . ?
C98 C99 C104 C103 -175.5(6) . . . . ?
C98 C105 C106 C107 -174.5(5) . . . . ?
C99 C98 C105 N8 -174.5(4) . . . . ?
C99 C98 C105 C106 -1.1(7) . . . . ?
C99 C100 C101 C102 -0.6(9) . . . . ?
C100 C99 C104 C103 -0.2(9) . . . . ?
C100 C101 C102 C103 1.3(11) . . . . ?
C101 C102 C103 C104 -1.5(12) . . . . ?
C102 C103 C104 C99 0.9(11) . . . . ?
C104 C99 C100 C101 0.0(8) . . . . ?
C105 N8 C108 C107 0.9(5) . . . . ?
C105 N8 C108 C109 -175.3(4) . . . . ?
C105 C98 C99 C100 -67.7(6) . . . . ?
C105 C98 C99 C104 107.5(6) . . . . ?
C105 C106 C107 C108 0.8(6) . . . . ?
C106 C107 C108 N8 -1.1(5) . . . . ?
C106 C107 C108 C109 175.2(5) . . . . ?
C107 C108 C109 C110 -4.4(7) . . . . ?
C107 C108 C109 C116 -177.9(5) . . . . ?
C108 N8 C105 C98 173.8(4) . . . . ?
C108 N8 C105 C106 -0.4(5) . . . . ?
C108 C109 C110 C111 -93.7(6) . . . . ?
C108 C109 C110 C115 78.4(7) . . . . ?
C108 C109 C116 N9 8.6(8) . . . . ?
C108 C109 C116 C117 -173.3(5) . . . . ?
C109 C110 C111 C112 171.6(5) . . . . ?
C109 C110 C115 C114 -171.8(6) . . . . ?
C109 C116 C117 C118 -177.4(5) . . . . ?
C110 C109 C116 N9 -164.6(4) . . . . ?
C110 C109 C116 C117 13.5(7) . . . . ?
C110 C111 C112 C113 1.3(10) . . . . ?
C111 C110 C115 C114 0.3(9) . . . . ?
C111 C112 C113 C114 -1.2(10) . . . . ?
C112 C113 C114 C115 0.7(11) . . . . ?
C113 C114 C115 C110 -0.3(11) . . . . ?
C115 C110 C111 C112 -0.8(9) . . . . ?
C116 N9 C119 C118 4.1(5) . . . . ?
C116 N9 C119 C120 -173.8(4) . . . . ?
C116 C109 C110 C111 80.2(6) . . . . ?
C116 C109 C110 C115 -107.8(6) . . . . ?
C116 C117 C118 C119 1.5(6) . . . . ?
C117 C118 C119 N9 -3.5(6) . . . . ?
C117 C118 C119 C120 174.3(5) . . . . ?
C118 C119 C120 C121 -0.5(7) . . . . ?
C118 C119 C120 C127 179.0(5) . . . . ?
C119 N9 C116 C109 175.2(4) . . . . ?
C119 N9 C116 C117 -3.2(5) . . . . ?
C119 C120 C121 C122 -76.3(7) . . . . ?
C119 C120 C121 C126 104.2(6) . . . . ?
C119 C120 C127 N10 2.0(8) . . . . ?
C119 C120 C127 C128 -176.5(5) . . . . ?
C120 C121 C122 C123 177.0(6) . . . . ?
C120 C121 C126 C125 -176.1(6) . . . . ?
C120 C127 C128 C129 176.9(5) . . . . ?
C121 C120 C127 N10 -178.6(4) . . . . ?
C121 C120 C127 C128 3.0(7) . . . . ?
C121 C122 C123 C124 0.3(11) . . . . ?
C122 C121 C126 C125 4.4(10) . . . . ?
C122 C123 C124 C125 2.2(12) . . . . ?
C123 C124 C125 C126 -1.3(12) . . . . ?
C124 C125 C126 C121 -2.1(11) . . . . ?
C126 C121 C122 C123 -3.5(10) . . . . ?
C127 N10 C86 C87 174.3(5) . . . . ?
C127 N10 C86 C129 -1.6(5) . . . . ?
C127 C120 C121 C122 104.1(6) . . . . ?
C127 C120 C121 C126 -75.3(7) . . . . ?
C127 C128 C129 C86 0.8(6) . . . . ?
C129 C86 C87 C88 -0.8(7) . . . . ?
C129 C86 C87 C94 175.8(5) . . . . ?
C131 C132 C133 C134 178.9(4) . . . . ?
C131 C132 C137 C136 -176.2(4) . . . . ?
C131 C138 C139 C140 -178.3(4) . . . . ?
C132 C131 C138 N12 175.3(4) . . . . ?
C132 C131 C138 C139 -4.4(6) . . . . ?
C132 C131 C175 N15 -170.7(4) . . . . ?
C132 C131 C175 C174 8.6(6) . . . . ?
C132 C133 C134 C135 -2.4(7) . . . . ?
C133 C132 C137 C136 1.6(6) . . . . ?
C133 C134 C135 C136 1.1(7) . . . . ?
C134 C135 C136 C137 1.5(7) . . . . ?
C135 C136 C137 C132 -2.9(7) . . . . ?
C137 C132 C133 C134 1.0(6) . . . . ?
C138 N12 C141 C140 -0.3(4) . . . . ?
C138 N12 C141 C142 175.0(4) . . . . ?
C138 C131 C132 C133 -124.9(4) . . . . ?
C138 C131 C132 C137 53.0(6) . . . . ?
C138 C131 C175 N15 5.5(7) . . . . ?
C138 C131 C175 C174 -175.2(4) . . . . ?
C138 C139 C140 C141 -2.1(5) . . . . ?
C139 C140 C141 N12 1.6(5) . . . . ?
C139 C140 C141 C142 -173.9(4) . . . . ?
C140 C141 C142 C143 -9.6(6) . . . . ?
C140 C141 C142 C149 170.0(4) . . . . ?
C141 N12 C138 C131 179.3(4) . . . . ?
C141 N12 C138 C139 -1.0(4) . . . . ?
C141 C142 C143 C144 94.6(5) . . . . ?
C141 C142 C143 C148 -81.2(6) . . . . ?
C141 C142 C149 N13 5.0(7) . . . . ?
C141 C142 C149 C150 -174.6(4) . . . . ?
C142 C143 C144 C145 -175.2(5) . . . . ?
C142 C143 C148 C147 177.4(6) . . . . ?
C142 C149 C150 C151 -179.6(4) . . . . ?
C143 C142 C149 N13 -175.4(4) . . . . ?
C143 C142 C149 C150 5.0(6) . . . . ?
C143 C144 C145 C146 -1.0(9) . . . . ?
C144 C143 C148 C147 1.5(9) . . . . ?
C144 C145 C146 C147 -0.9(10) . . . . ?
C145 C146 C147 C148 3.1(11) . . . . ?
C146 C147 C148 C143 -3.4(11) . . . . ?
C148 C143 C144 C145 0.7(8) . . . . ?
C149 N13 C152 C151 0.3(5) . . . . ?
C149 N13 C152 C153 -178.2(4) . . . . ?
C149 C142 C143 C144 -85.1(6) . . . . ?
C149 C142 C143 C148 99.2(6) . . . . ?
C149 C150 C151 C152 -0.6(5) . . . . ?
C150 C151 C152 N13 0.2(5) . . . . ?
C150 C151 C152 C153 178.7(4) . . . . ?
C151 C152 C153 C155 4.1(7) . . . . ?
C151 C152 C153 C161 -177.8(5) . . . . ?
C152 N13 C149 C142 179.7(4) . . . . ?
C152 N13 C149 C150 -0.6(5) . . . . ?
C152 C153 C155 C156 72.8(6) . . . . ?
C152 C153 C155 C160 -108.6(6) . . . . ?
C152 C153 C161 N14 -2.5(7) . . . . ?
C152 C153 C161 C162 -179.6(4) . . . . ?
C153 C155 C156 C157 177.4(6) . . . . ?
C153 C155 C160 C159 -179.6(6) . . . . ?
C153 C161 C162 C163 176.8(4) . . . . ?
C154 N7 C63 C62 -1.1(5) . . . . ?
C154 N7 C63 C64 -179.4(4) . . . . ?
C154 C53 C54 C55 103.7(5) . . . . ?
C154 C53 C54 C59 -75.7(6) . . . . ?
C154 C61 C62 C63 0.5(5) . . . . ?
C155 C153 C161 N14 175.6(4) . . . . ?
C155 C153 C161 C162 -1.5(7) . . . . ?
C155 C156 C157 C158 3.5(11) . . . . ?
C156 C155 C160 C159 -0.9(10) . . . . ?
C156 C157 C158 C159 -3.2(11) . . . . ?
C157 C158 C159 C160 0.9(12) . . . . ?
C158 C159 C160 C155 1.2(12) . . . . ?
C160 C155 C156 C157 -1.3(9) . . . . ?
C161 N14 C164 C163 -0.7(5) . . . . ?
C161 N14 C164 C165 178.9(4) . . . . ?
C161 C153 C155 C156 -105.5(6) . . . . ?
C161 C153 C155 C160 73.1(7) . . . . ?
C161 C162 C163 C164 0.2(5) . . . . ?
C162 C163 C164 N14 0.3(5) . . . . ?
C162 C163 C164 C165 -179.3(4) . . . . ?
C163 C164 C165 C166 2.2(7) . . . . ?
C163 C164 C165 C172 179.2(4) . . . . ?
C164 N14 C161 C153 -176.6(4) . . . . ?
C164 N14 C161 C162 0.8(5) . . . . ?
C164 C165 C166 C167 -103.2(6) . . . . ?
C164 C165 C166 C171 79.4(6) . . . . ?
C164 C165 C172 N15 -2.5(7) . . . . ?
C164 C165 C172 C173 -179.3(4) . . . . ?
C165 C166 C167 C168 -177.9(5) . . . . ?
C165 C166 C171 C170 177.4(5) . . . . ?
C165 C172 C173 C174 176.8(4) . . . . ?
C166 C165 C172 N15 174.6(4) . . . . ?
C166 C165 C172 C173 -2.3(7) . . . . ?
C166 C167 C168 C169 0.0(9) . . . . ?
C167 C166 C171 C170 -0.1(8) . . . . ?
C167 C168 C169 C170 1.1(10) . . . . ?
C168 C169 C170 C171 -1.7(9) . . . . ?
C169 C170 C171 C166 1.1(8) . . . . ?
C171 C166 C167 C168 -0.5(8) . . . . ?
C172 N15 C175 C131 177.5(4) . . . . ?
C172 N15 C175 C174 -1.9(5) . . . . ?
C172 C165 C166 C167 79.5(6) . . . . ?
C172 C165 C166 C171 -97.9(5) . . . . ?
C172 C173 C174 C175 -0.7(5) . . . . ?
C173 C174 C175 N15 1.6(5) . . . . ?
C173 C174 C175 C131 -177.8(4) . . . . ?
C175 N15 C172 C165 -175.8(4) . . . . ?
C175 N15 C172 C173 1.5(5) . . . . ?
C175 C131 C132 C133 51.6(5) . . . . ?
C175 C131 C132 C137 -130.6(4) . . . . ?
C175 C131 C138 N12 -0.9(7) . . . . ?
C175 C131 C138 C139 179.4(4) . . . . ?
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 0.500 0.000 0.500 400.8 120.9 '2 CHCl3'
