#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201826.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_7201826
loop_
_publ_author_name
'Oka, Hiroyuki'
_publ_section_title
;
 Synthesis and through-bond spin interaction of stable 1,3-phenylene
 linked poly(phenothiazine cation radical)
;
_journal_issue                   16
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1927
_journal_paper_doi               10.1039/b716919a
_journal_volume                  18
_journal_year                    2008
_chemical_formula_moiety         'C32 H33 Cl6 N S Sb'
_chemical_formula_sum            'C32 H33 Cl6 N S Sb'
_chemical_formula_weight         798.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.493(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.7062(5)
_cell_length_b                   21.5592(8)
_cell_length_c                   22.5411(8)
_cell_measurement_reflns_used    16366
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      4.0270
_cell_volume                     6640.3(4)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50420
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         4.06
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  0.8726
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3208
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.299
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     769
_refine_ls_number_reflns         14820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0362P)²+12.2318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                13801
_reflns_number_total             14820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b716919a.txt
_cod_data_source_block           OKA054020
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -p_2yab
_cod_original_sg_symbol_H-M      p21/a
_cod_database_code               7201826
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.38633(6) 0.37932(3) 0.30829(3) 0.02655(16) Uani 1 1 d . . .
S2 S 0.60962(6) 0.38465(3) 0.18802(3) 0.02607(16) Uani 1 1 d . . .
N1 N 0.3824(2) 0.39023(12) 0.16979(11) 0.0257(5) Uani 1 1 d . . .
N2 N 0.6167(2) 0.37714(13) 0.32690(11) 0.0302(6) Uani 1 1 d . A .
C1 C 0.3780(2) 0.32064(13) 0.25609(13) 0.0236(6) Uani 1 1 d . . .
C2 C 0.3717(2) 0.33134(14) 0.19381(13) 0.0246(6) Uani 1 1 d . . .
C3 C 0.3579(2) 0.27855(15) 0.15703(14) 0.0293(6) Uani 1 1 d . . .
H1 H 0.3486 0.2837 0.1151 0.035 Uiso 1 1 calc R . .
C4 C 0.3577(2) 0.21986(15) 0.18085(14) 0.0288(6) Uani 1 1 d . . .
H2 H 0.3477 0.1855 0.1547 0.035 Uiso 1 1 calc R . .
C5 C 0.3718(2) 0.20876(14) 0.24282(14) 0.0263(6) Uani 1 1 d . . .
C6 C 0.3781(2) 0.26085(14) 0.27907(13) 0.0259(6) Uani 1 1 d . . .
H3 H 0.3826 0.2554 0.3210 0.031 Uiso 1 1 calc R . .
C7 C 0.3803(2) 0.14493(14) 0.26782(15) 0.0286(6) Uani 1 1 d . . .
C8 C 0.3616(3) 0.09299(16) 0.23190(17) 0.0363(7) Uani 1 1 d . . .
H4 H 0.3414 0.0984 0.1909 0.044 Uiso 1 1 calc R . .
C9 C 0.3720(3) 0.03334(16) 0.25520(19) 0.0437(9) Uani 1 1 d . . .
H5 H 0.3582 -0.0015 0.2302 0.052 Uiso 1 1 calc R . .
C10 C 0.4020(3) 0.02457(17) 0.31420(19) 0.0451(9) Uani 1 1 d . . .
H6 H 0.4079 -0.0162 0.3301 0.054 Uiso 1 1 calc R . .
C11 C 0.4238(3) 0.07544(18) 0.35045(18) 0.0479(10) Uani 1 1 d . . .
H7 H 0.4462 0.0695 0.3910 0.058 Uiso 1 1 calc R . .
C12 C 0.4129(3) 0.13490(17) 0.32751(17) 0.0401(8) Uani 1 1 d . . .
H8 H 0.4279 0.1695 0.3527 0.048 Uiso 1 1 calc R . .
C13 C 0.3839(2) 0.44538(14) 0.26515(13) 0.0241(6) Uani 1 1 d . . .
C14 C 0.3796(2) 0.44486(14) 0.20214(13) 0.0254(6) Uani 1 1 d . . .
C15 C 0.3755(2) 0.50331(15) 0.17373(14) 0.0298(7) Uani 1 1 d . . .
H9 H 0.3697 0.5051 0.1315 0.036 Uiso 1 1 calc R . .
C16 C 0.3795(2) 0.55716(15) 0.20542(14) 0.0310(7) Uani 1 1 d . . .
H10 H 0.3769 0.5955 0.1845 0.037 Uiso 1 1 calc R . .
C17 C 0.3874(2) 0.55809(14) 0.26853(14) 0.0285(6) Uani 1 1 d . . .
C18 C 0.3872(2) 0.50110(14) 0.29699(14) 0.0283(6) Uani 1 1 d . . .
H11 H 0.3894 0.4999 0.3392 0.034 Uiso 1 1 calc R . .
C19 C 0.3965(3) 0.61703(15) 0.30211(16) 0.0333(7) Uani 1 1 d . . .
C20 C 0.3618(3) 0.67273(17) 0.27740(19) 0.0480(10) Uani 1 1 d . . .
H12 H 0.3314 0.6733 0.2381 0.058 Uiso 1 1 calc R . .
C21 C 0.3713(4) 0.72759(19) 0.3097(2) 0.0621(13) Uani 1 1 d . . .
H13 H 0.3467 0.7652 0.2924 0.075 Uiso 1 1 calc R . .
C22 C 0.4158(4) 0.72792(19) 0.3661(2) 0.0550(11) Uani 1 1 d . . .
H14 H 0.4224 0.7657 0.3877 0.066 Uiso 1 1 calc R . .
C23 C 0.4510(3) 0.67335(19) 0.39177(19) 0.0495(10) Uani 1 1 d . . .
H15 H 0.4821 0.6736 0.4309 0.059 Uiso 1 1 calc R . .
C24 C 0.4409(3) 0.61840(17) 0.36017(17) 0.0408(8) Uani 1 1 d . . .
H16 H 0.4645 0.5809 0.3782 0.049 Uiso 1 1 calc R . .
C25 C 0.3893(2) 0.39500(16) 0.10395(13) 0.0296(7) Uani 1 1 d . . .
H17 H 0.4228 0.3577 0.0899 0.036 Uiso 1 1 calc R . .
H18 H 0.4294 0.4316 0.0954 0.036 Uiso 1 1 calc R . .
C26 C 0.2899(3) 0.40077(17) 0.06997(14) 0.0341(7) Uani 1 1 d . . .
H19 H 0.2538 0.4362 0.0857 0.041 Uiso 1 1 calc R . .
H20 H 0.2514 0.3626 0.0752 0.041 Uiso 1 1 calc R . .
C27 C 0.3031(3) 0.4109(2) 0.00335(16) 0.0445(9) Uani 1 1 d . . .
H21 H 0.3418 0.4492 -0.0012 0.053 Uiso 1 1 calc R . .
H22 H 0.3408 0.3758 -0.0115 0.053 Uiso 1 1 calc R . .
C28 C 0.2069(3) 0.4166(2) -0.03474(19) 0.0514(10) Uani 1 1 d . . .
H23 H 0.1645 0.4469 -0.0161 0.062 Uiso 1 1 calc R . .
H24 H 0.2202 0.4329 -0.0744 0.062 Uiso 1 1 calc R . .
C29 C 0.1541(3) 0.3573(2) -0.0425(2) 0.0549(11) Uani 1 1 d . . .
H25 H 0.1439 0.3402 -0.0027 0.066 Uiso 1 1 calc R . .
H26 H 0.1956 0.3277 -0.0627 0.066 Uiso 1 1 calc R . .
C30 C 0.0542(4) 0.3624(3) -0.0785(2) 0.0659(13) Uani 1 1 d . . .
H27 H 0.0239 0.3207 -0.0801 0.079 Uiso 1 1 calc R . .
H28 H 0.0118 0.3897 -0.0564 0.079 Uiso 1 1 calc R . .
C31 C 0.0535(4) 0.3860(2) -0.1401(3) 0.0691(14) Uani 1 1 d . . .
H29 H 0.0840 0.4277 -0.1388 0.083 Uiso 1 1 calc R . .
H30 H -0.0155 0.3912 -0.1559 0.083 Uiso 1 1 calc R . .
C32 C 0.1055(4) 0.3463(3) -0.1836(3) 0.0775(16) Uani 1 1 d . . .
H31 H 0.1756 0.3447 -0.1712 0.116 Uiso 1 1 calc R . .
H32 H 0.0959 0.3643 -0.2236 0.116 Uiso 1 1 calc R . .
H33 H 0.0785 0.3042 -0.1841 0.116 Uiso 1 1 calc R . .
C33 C 0.6195(2) 0.44434(14) 0.23865(13) 0.0251(6) Uani 1 1 d . . .
C34 C 0.6257(2) 0.43538(15) 0.30125(13) 0.0280(6) Uani 1 1 d . . .
C35 C 0.6400(3) 0.48941(16) 0.33638(14) 0.0341(7) Uani 1 1 d . . .
H34 H 0.6484 0.4856 0.3785 0.041 Uiso 1 1 calc R . .
C36 C 0.6421(3) 0.54708(16) 0.31119(15) 0.0334(7) Uani 1 1 d . . .
H35 H 0.6520 0.5821 0.3365 0.040 Uiso 1 1 calc R . .
C37 C 0.6300(2) 0.55653(15) 0.24893(14) 0.0299(7) Uani 1 1 d . . .
C38 C 0.6210(2) 0.50378(14) 0.21402(14) 0.0272(6) Uani 1 1 d . . .
H36 H 0.6158 0.5081 0.1719 0.033 Uiso 1 1 calc R . .
C39 C 0.6270(2) 0.61963(15) 0.22229(15) 0.0303(7) Uani 1 1 d . . .
C40 C 0.6417(4) 0.67221(19) 0.2571(2) 0.0595(13) Uani 1 1 d . . .
H37 H 0.6538 0.6681 0.2990 0.071 Uiso 1 1 calc R . .
C41 C 0.6391(4) 0.73076(19) 0.2318(2) 0.0669(14) Uani 1 1 d . . .
H38 H 0.6491 0.7661 0.2567 0.080 Uiso 1 1 calc R . .
C42 C 0.6224(3) 0.73872(18) 0.1720(2) 0.0493(10) Uani 1 1 d . . .
H39 H 0.6217 0.7791 0.1550 0.059 Uiso 1 1 calc R . .
C43 C 0.6068(4) 0.68746(18) 0.13669(19) 0.0501(10) Uani 1 1 d . . .
H40 H 0.5940 0.6923 0.0949 0.060 Uiso 1 1 calc R . .
C44 C 0.6093(4) 0.62854(17) 0.16140(18) 0.0478(10) Uani 1 1 d . . .
H41 H 0.5988 0.5935 0.1361 0.057 Uiso 1 1 calc R . .
C45 C 0.6145(2) 0.31974(13) 0.23263(13) 0.0237(6) Uani 1 1 d . . .
C46 C 0.6203(2) 0.32151(14) 0.29542(13) 0.0265(6) Uani 1 1 d . . .
C47 C 0.6274(3) 0.26381(15) 0.32510(14) 0.0313(7) Uani 1 1 d . . .
H42 H 0.6349 0.2630 0.3673 0.038 Uiso 1 1 calc R . .
C48 C 0.6236(2) 0.20903(16) 0.29416(15) 0.0315(7) Uani 1 1 d . . .
H43 H 0.6285 0.1711 0.3157 0.038 Uiso 1 1 calc R . .
C49 C 0.6128(2) 0.20693(14) 0.23126(14) 0.0273(6) Uani 1 1 d . . .
C50 C 0.6113(2) 0.26360(14) 0.20216(14) 0.0266(6) Uani 1 1 d . . .
H44 H 0.6081 0.2641 0.1599 0.032 Uiso 1 1 calc R . .
C51 C 0.6006(2) 0.14853(14) 0.19747(16) 0.0315(7) Uani 1 1 d . . .
C52 C 0.6312(3) 0.09137(16) 0.2220(2) 0.0417(9) Uani 1 1 d . . .
H45 H 0.6631 0.0898 0.2609 0.050 Uiso 1 1 calc R . .
C53 C 0.6150(3) 0.03678(17) 0.1894(2) 0.0517(11) Uani 1 1 d . . .
H46 H 0.6373 -0.0017 0.2060 0.062 Uiso 1 1 calc R . .
C54 C 0.5668(3) 0.03808(18) 0.1332(2) 0.0506(11) Uani 1 1 d . . .
H47 H 0.5545 0.0005 0.1119 0.061 Uiso 1 1 calc R . .
C55 C 0.5366(3) 0.09394(18) 0.10805(19) 0.0436(9) Uani 1 1 d . . .
H48 H 0.5039 0.0950 0.0693 0.052 Uiso 1 1 calc R . .
C56 C 0.5541(3) 0.14858(16) 0.13971(16) 0.0358(7) Uani 1 1 d . . .
H49 H 0.5342 0.1869 0.1218 0.043 Uiso 1 1 calc R . .
C57 C 0.6106(3) 0.37381(17) 0.39260(14) 0.0363(8) Uani 1 1 d . . .
H50 H 0.5727 0.3368 0.4030 0.044 Uiso 0.576(5) 1 calc PR A 1
H51 H 0.5775 0.4112 0.4068 0.044 Uiso 0.576(5) 1 calc PR A 1
H52 H 0.5700 0.3374 0.4012 0.044 Uiso 0.424(5) 1 calc PR A 2
H53 H 0.5753 0.4111 0.4050 0.044 Uiso 0.424(5) 1 calc PR A 2
Sb1 Sb 0.24464(2) 0.378744(12) 0.487244(10) 0.04073(8) Uani 1 1 d . . .
Sb2 Sb 0.296162(18) 0.641322(11) 0.013413(10) 0.03449(7) Uani 1 1 d . . .
Cl1 Cl 0.20539(9) 0.43353(5) 0.39749(4) 0.0534(3) Uani 1 1 d . . .
Cl2 Cl 0.28297(11) 0.32328(6) 0.57595(4) 0.0673(4) Uani 1 1 d . . .
Cl3 Cl 0.33037(9) 0.30191(5) 0.43579(4) 0.0530(3) Uani 1 1 d . . .
Cl4 Cl 0.16358(11) 0.45368(6) 0.54073(6) 0.0738(4) Uani 1 1 d . . .
Cl5 Cl 0.09867(9) 0.32021(6) 0.46902(5) 0.0622(3) Uani 1 1 d . . .
Cl6 Cl 0.39244(10) 0.43667(6) 0.50198(6) 0.0649(3) Uani 1 1 d . . .
Cl7 Cl 0.43270(7) 0.57359(5) 0.03022(5) 0.0469(2) Uani 1 1 d . . .
Cl8 Cl 0.16104(9) 0.70865(5) -0.00714(5) 0.0570(3) Uani 1 1 d . . .
Cl9 Cl 0.20161(7) 0.57632(5) 0.07040(5) 0.0492(2) Uani 1 1 d . . .
Cl10 Cl 0.39450(9) 0.70566(5) -0.04351(4) 0.0545(3) Uani 1 1 d . . .
Cl11 Cl 0.34620(9) 0.69762(5) 0.09943(4) 0.0528(3) Uani 1 1 d . . .
Cl12 Cl 0.24489(8) 0.58269(5) -0.07236(4) 0.0498(2) Uani 1 1 d . . .
C58 C 0.717(4) 0.370(3) 0.422(2) 0.044(5) Uani 0.576(5) 1 d P A 1
H54 H 0.7492 0.3324 0.4072 0.052 Uiso 0.576(5) 1 calc PR A 1
H55 H 0.7544 0.4065 0.4104 0.052 Uiso 0.576(5) 1 calc PR A 1
C59 C 0.7181(7) 0.3668(8) 0.4890(6) 0.058(2) Uani 0.576(5) 1 d P A 1
H56 H 0.6869 0.3279 0.5010 0.069 Uiso 0.576(5) 1 calc PR A 1
H57 H 0.6804 0.4021 0.5037 0.069 Uiso 0.576(5) 1 calc PR A 1
C60 C 0.8235(7) 0.3695(4) 0.5164(3) 0.0553(16) Uani 0.576(5) 1 d P A 1
H58 H 0.8600 0.3337 0.5019 0.066 Uiso 0.576(5) 1 calc PR A 1
H59 H 0.8547 0.4078 0.5026 0.066 Uiso 0.576(5) 1 calc PR A 1
C61 C 0.8315(7) 0.3688(4) 0.5828(3) 0.0625(18) Uani 0.576(5) 1 d P A 1
H60 H 0.8068 0.3288 0.5970 0.075 Uiso 0.576(5) 1 calc PR A 1
H61 H 0.7905 0.4023 0.5977 0.075 Uiso 0.576(5) 1 calc PR A 1
C62 C 0.9357(13) 0.3777(8) 0.6073(8) 0.070(3) Uani 0.576(5) 1 d P A 1
H62 H 0.9565 0.4202 0.5977 0.084 Uiso 0.576(5) 1 calc PR A 1
H63 H 0.9777 0.3484 0.5870 0.084 Uiso 0.576(5) 1 calc PR A 1
C63 C 0.9533(9) 0.3681(6) 0.6736(4) 0.076(2) Uani 0.576(5) 1 d P A 1
H64 H 0.9420 0.3238 0.6826 0.091 Uiso 0.576(5) 1 calc PR A 1
H65 H 1.0228 0.3773 0.6856 0.091 Uiso 0.576(5) 1 calc PR A 1
C64 C 0.8911(10) 0.4065(6) 0.7104(4) 0.073(2) Uani 0.576(5) 1 d P A 1
H66 H 0.8972 0.4503 0.6995 0.109 Uiso 0.576(5) 1 calc PR A 1
H67 H 0.9123 0.4010 0.7526 0.109 Uiso 0.576(5) 1 calc PR A 1
H68 H 0.8226 0.3936 0.7032 0.109 Uiso 0.576(5) 1 calc PR A 1
C65 C 0.705(6) 0.369(4) 0.431(3) 0.044(5) Uani 0.424(5) 1 d P A 2
H69 H 0.7422 0.4083 0.4281 0.052 Uiso 0.424(5) 1 calc PR A 2
H70 H 0.7446 0.3348 0.4168 0.052 Uiso 0.424(5) 1 calc PR A 2
C66 C 0.6815(11) 0.3578(11) 0.4955(8) 0.058(2) Uani 0.424(5) 1 d P A 2
H71 H 0.6368 0.3219 0.4967 0.069 Uiso 0.424(5) 1 calc PR A 2
H72 H 0.6474 0.3946 0.5102 0.069 Uiso 0.424(5) 1 calc PR A 2
C67 C 0.7742(9) 0.3452(5) 0.5368(5) 0.0553(16) Uani 0.424(5) 1 d P A 2
H73 H 0.7544 0.3294 0.5754 0.066 Uiso 0.424(5) 1 calc PR A 2
H74 H 0.8129 0.3123 0.5189 0.066 Uiso 0.424(5) 1 calc PR A 2
C68 C 0.8386(9) 0.4014(6) 0.5484(5) 0.0625(18) Uani 0.424(5) 1 d P A 2
H75 H 0.7973 0.4346 0.5638 0.075 Uiso 0.424(5) 1 calc PR A 2
H76 H 0.8587 0.4158 0.5095 0.075 Uiso 0.424(5) 1 calc PR A 2
C69 C 0.931(2) 0.3967(11) 0.5904(12) 0.070(3) Uani 0.424(5) 1 d P A 2
H77 H 0.9799 0.3727 0.5702 0.084 Uiso 0.424(5) 1 calc PR A 2
H78 H 0.9572 0.4391 0.5972 0.084 Uiso 0.424(5) 1 calc PR A 2
C70 C 0.9200(14) 0.3686(8) 0.6478(7) 0.076(2) Uani 0.424(5) 1 d P A 2
H79 H 0.8815 0.3298 0.6429 0.091 Uiso 0.424(5) 1 calc PR A 2
H80 H 0.9852 0.3583 0.6674 0.091 Uiso 0.424(5) 1 calc PR A 2
C71 C 0.8705(15) 0.4122(9) 0.6836(6) 0.073(2) Uani 0.424(5) 1 d P A 2
H81 H 0.9128 0.4483 0.6923 0.109 Uiso 0.424(5) 1 calc PR A 2
H82 H 0.8557 0.3923 0.7210 0.109 Uiso 0.424(5) 1 calc PR A 2
H83 H 0.8095 0.4256 0.6618 0.109 Uiso 0.424(5) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Sb Sb -0.5866 1.5461 '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
C13 S1 C1 102.94(14) . . ?
C33 S2 C45 102.92(15) . . ?
C14 N1 C2 124.2(2) . . ?
C14 N1 C25 118.0(2) . . ?
C2 N1 C25 117.7(2) . . ?
C34 N2 C46 123.8(3) . . ?
C34 N2 C57 118.0(3) . . ?
C46 N2 C57 118.1(3) . . ?
C6 C1 C2 121.2(3) . . ?
C6 C1 S1 115.3(2) . . ?
C2 C1 S1 123.5(2) . . ?
N1 C2 C3 121.3(3) . . ?
N1 C2 C1 122.2(3) . . ?
C3 C2 C1 116.4(3) . . ?
C4 C3 C2 121.1(3) . . ?
C4 C3 H1 119.4 . . ?
C2 C3 H1 119.4 . . ?
C3 C4 C5 122.5(3) . . ?
C3 C4 H2 118.8 . . ?
C5 C4 H2 118.8 . . ?
C6 C5 C4 116.2(3) . . ?
C6 C5 C7 121.7(3) . . ?
C4 C5 C7 122.0(3) . . ?
C5 C6 C1 122.2(3) . . ?
C5 C6 H3 118.9 . . ?
C1 C6 H3 118.9 . . ?
C8 C7 C12 117.7(3) . . ?
C8 C7 C5 121.2(3) . . ?
C12 C7 C5 121.1(3) . . ?
C9 C8 C7 120.9(4) . . ?
C9 C8 H4 119.5 . . ?
C7 C8 H4 119.5 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H5 119.8 . . ?
C8 C9 H5 119.8 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H6 120.1 . . ?
C11 C10 H6 120.1 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H7 120.0 . . ?
C10 C11 H7 120.0 . . ?
C11 C12 C7 121.2(4) . . ?
C11 C12 H8 119.4 . . ?
C7 C12 H8 119.4 . . ?
C18 C13 C14 121.2(3) . . ?
C18 C13 S1 115.0(2) . . ?
C14 C13 S1 123.8(2) . . ?
N1 C14 C15 121.4(3) . . ?
N1 C14 C13 122.2(3) . . ?
C15 C14 C13 116.4(3) . . ?
C16 C15 C14 121.6(3) . . ?
C16 C15 H9 119.2 . . ?
C14 C15 H9 119.2 . . ?
C15 C16 C17 122.3(3) . . ?
C15 C16 H10 118.8 . . ?
C17 C16 H10 118.8 . . ?
C18 C17 C16 116.7(3) . . ?
C18 C17 C19 121.9(3) . . ?
C16 C17 C19 121.5(3) . . ?
C17 C18 C13 121.7(3) . . ?
C17 C18 H11 119.2 . . ?
C13 C18 H11 119.2 . . ?
C20 C19 C24 117.8(3) . . ?
C20 C19 C17 121.6(3) . . ?
C24 C19 C17 120.6(3) . . ?
C21 C20 C19 120.6(4) . . ?
C21 C20 H12 119.7 . . ?
C19 C20 H12 119.7 . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H13 119.7 . . ?
C20 C21 H13 119.7 . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 H14 119.9 . . ?
C23 C22 H14 119.9 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H15 120.2 . . ?
C24 C23 H15 120.2 . . ?
C23 C24 C19 121.2(4) . . ?
C23 C24 H16 119.4 . . ?
C19 C24 H16 119.4 . . ?
N1 C25 C26 112.5(3) . . ?
N1 C25 H17 109.1 . . ?
C26 C25 H17 109.1 . . ?
N1 C25 H18 109.1 . . ?
C26 C25 H18 109.1 . . ?
H17 C25 H18 107.8 . . ?
C25 C26 C27 109.6(3) . . ?
C25 C26 H19 109.8 . . ?
C27 C26 H19 109.8 . . ?
C25 C26 H20 109.8 . . ?
C27 C26 H20 109.8 . . ?
H19 C26 H20 108.2 . . ?
C28 C27 C26 113.5(4) . . ?
C28 C27 H21 108.9 . . ?
C26 C27 H21 108.9 . . ?
C28 C27 H22 108.9 . . ?
C26 C27 H22 108.9 . . ?
H21 C27 H22 107.7 . . ?
C29 C28 C27 113.2(4) . . ?
C29 C28 H23 108.9 . . ?
C27 C28 H23 108.9 . . ?
C29 C28 H24 108.9 . . ?
C27 C28 H24 108.9 . . ?
H23 C28 H24 107.8 . . ?
C28 C29 C30 114.2(4) . . ?
C28 C29 H25 108.7 . . ?
C30 C29 H25 108.7 . . ?
C28 C29 H26 108.7 . . ?
C30 C29 H26 108.7 . . ?
H25 C29 H26 107.6 . . ?
C31 C30 C29 117.4(5) . . ?
C31 C30 H27 107.9 . . ?
C29 C30 H27 107.9 . . ?
C31 C30 H28 107.9 . . ?
C29 C30 H28 107.9 . . ?
H27 C30 H28 107.2 . . ?
C30 C31 C32 116.2(5) . . ?
C30 C31 H29 108.2 . . ?
C32 C31 H29 108.2 . . ?
C30 C31 H30 108.2 . . ?
C32 C31 H30 108.2 . . ?
H29 C31 H30 107.4 . . ?
C31 C32 H31 109.5 . . ?
C31 C32 H32 109.5 . . ?
H31 C32 H32 109.5 . . ?
C31 C32 H33 109.5 . . ?
H31 C32 H33 109.5 . . ?
H32 C32 H33 109.5 . . ?
C38 C33 C34 121.2(3) . . ?
C38 C33 S2 115.2(2) . . ?
C34 C33 S2 123.6(2) . . ?
N2 C34 C35 121.6(3) . . ?
N2 C34 C33 122.4(3) . . ?
C35 C34 C33 116.1(3) . . ?
C36 C35 C34 121.5(3) . . ?
C36 C35 H34 119.2 . . ?
C34 C35 H34 119.2 . . ?
C35 C36 C37 122.6(3) . . ?
C35 C36 H35 118.7 . . ?
C37 C36 H35 118.7 . . ?
C38 C37 C36 116.4(3) . . ?
C38 C37 C39 121.6(3) . . ?
C36 C37 C39 122.0(3) . . ?
C37 C38 C33 122.1(3) . . ?
C37 C38 H36 118.9 . . ?
C33 C38 H36 118.9 . . ?
C40 C39 C44 117.0(3) . . ?
C40 C39 C37 121.5(3) . . ?
C44 C39 C37 121.6(3) . . ?
C41 C40 C39 121.0(4) . . ?
C41 C40 H37 119.5 . . ?
C39 C40 H37 119.5 . . ?
C42 C41 C40 121.4(4) . . ?
C42 C41 H38 119.3 . . ?
C40 C41 H38 119.3 . . ?
C41 C42 C43 118.7(4) . . ?
C41 C42 H39 120.6 . . ?
C43 C42 H39 120.6 . . ?
C42 C43 C44 120.6(4) . . ?
C42 C43 H40 119.7 . . ?
C44 C43 H40 119.7 . . ?
C43 C44 C39 121.4(4) . . ?
C43 C44 H41 119.3 . . ?
C39 C44 H41 119.3 . . ?
C50 C45 C46 121.1(3) . . ?
C50 C45 S2 114.9(2) . . ?
C46 C45 S2 124.1(2) . . ?
N2 C46 C45 122.1(3) . . ?
N2 C46 C47 121.3(3) . . ?
C45 C46 C47 116.6(3) . . ?
C48 C47 C46 121.3(3) . . ?
C48 C47 H42 119.3 . . ?
C46 C47 H42 119.3 . . ?
C47 C48 C49 122.3(3) . . ?
C47 C48 H43 118.8 . . ?
C49 C48 H43 118.8 . . ?
C50 C49 C48 116.3(3) . . ?
C50 C49 C51 120.8(3) . . ?
C48 C49 C51 123.0(3) . . ?
C49 C50 C45 122.3(3) . . ?
C49 C50 H44 118.8 . . ?
C45 C50 H44 118.8 . . ?
C52 C51 C56 117.8(3) . . ?
C52 C51 C49 121.9(3) . . ?
C56 C51 C49 120.2(3) . . ?
C53 C52 C51 120.2(4) . . ?
C53 C52 H45 119.9 . . ?
C51 C52 H45 119.9 . . ?
C54 C53 C52 120.7(4) . . ?
C54 C53 H46 119.7 . . ?
C52 C53 H46 119.7 . . ?
C55 C54 C53 120.0(4) . . ?
C55 C54 H47 120.0 . . ?
C53 C54 H47 120.0 . . ?
C54 C55 C56 119.6(4) . . ?
C54 C55 H48 120.2 . . ?
C56 C55 H48 120.2 . . ?
C55 C56 C51 121.6(3) . . ?
C55 C56 H49 119.2 . . ?
C51 C56 H49 119.2 . . ?
N2 C57 C65 117(2) . . ?
N2 C57 C58 107.5(14) . . ?
C65 C57 C58 10(3) . . ?
N2 C57 H50 110.2 . . ?
C65 C57 H50 104.8 . . ?
C58 C57 H50 110.2 . . ?
N2 C57 H51 110.2 . . ?
C65 C57 H51 105.2 . . ?
C58 C57 H51 110.2 . . ?
H50 C57 H51 108.5 . . ?
N2 C57 H52 107.9 . . ?
C65 C57 H52 107.9 . . ?
C58 C57 H52 113.2 . . ?
H50 C57 H52 3.2 . . ?
H51 C57 H52 107.7 . . ?
N2 C57 H53 107.9 . . ?
C65 C57 H53 107.9 . . ?
C58 C57 H53 112.8 . . ?
H50 C57 H53 108.1 . . ?
H51 C57 H53 2.9 . . ?
H52 C57 H53 107.2 . . ?
Cl4 Sb1 Cl2 89.80(5) . . ?
Cl4 Sb1 Cl1 90.60(5) . . ?
Cl2 Sb1 Cl1 179.37(4) . . ?
Cl4 Sb1 Cl5 91.63(5) . . ?
Cl2 Sb1 Cl5 90.34(5) . . ?
Cl1 Sb1 Cl5 89.16(5) . . ?
Cl4 Sb1 Cl6 89.95(5) . . ?
Cl2 Sb1 Cl6 90.98(5) . . ?
Cl1 Sb1 Cl6 89.51(4) . . ?
Cl5 Sb1 Cl6 177.95(4) . . ?
Cl4 Sb1 Cl3 178.12(5) . . ?
Cl2 Sb1 Cl3 88.54(4) . . ?
Cl1 Sb1 Cl3 91.06(4) . . ?
Cl5 Sb1 Cl3 89.27(4) . . ?
Cl6 Sb1 Cl3 89.19(5) . . ?
Cl11 Sb2 Cl9 89.70(4) . . ?
Cl11 Sb2 Cl12 178.86(4) . . ?
Cl9 Sb2 Cl12 89.25(4) . . ?
Cl11 Sb2 Cl8 91.04(4) . . ?
Cl9 Sb2 Cl8 90.92(4) . . ?
Cl12 Sb2 Cl8 89.42(4) . . ?
Cl11 Sb2 Cl10 90.16(4) . . ?
Cl9 Sb2 Cl10 178.81(4) . . ?
Cl12 Sb2 Cl10 90.87(4) . . ?
Cl8 Sb2 Cl10 90.26(4) . . ?
Cl11 Sb2 Cl7 90.60(4) . . ?
Cl9 Sb2 Cl7 90.43(3) . . ?
Cl12 Sb2 Cl7 88.96(4) . . ?
Cl8 Sb2 Cl7 177.88(4) . . ?
Cl10 Sb2 Cl7 88.39(4) . . ?
C59 C58 C57 111(3) . . ?
C59 C58 H54 109.4 . . ?
C57 C58 H54 109.4 . . ?
C59 C58 H55 109.4 . . ?
C57 C58 H55 109.4 . . ?
H54 C58 H55 108.0 . . ?
C58 C59 C60 110(2) . . ?
C58 C59 H56 109.7 . . ?
C60 C59 H56 109.7 . . ?
C58 C59 H57 109.7 . . ?
C60 C59 H57 109.7 . . ?
H56 C59 H57 108.2 . . ?
C61 C60 C59 113.5(8) . . ?
C61 C60 H58 108.9 . . ?
C59 C60 H58 108.9 . . ?
C61 C60 H59 108.9 . . ?
C59 C60 H59 108.9 . . ?
H58 C60 H59 107.7 . . ?
C60 C61 C62 111.2(10) . . ?
C60 C61 H60 109.4 . . ?
C62 C61 H60 109.4 . . ?
C60 C61 H61 109.4 . . ?
C62 C61 H61 109.4 . . ?
H60 C61 H61 108.0 . . ?
C61 C62 C63 114.9(13) . . ?
C61 C62 H62 108.6 . . ?
C63 C62 H62 108.6 . . ?
C61 C62 H63 108.6 . . ?
C63 C62 H63 108.6 . . ?
H62 C62 H63 107.5 . . ?
C64 C63 C62 114.9(11) . . ?
C64 C63 H64 108.5 . . ?
C62 C63 H64 108.5 . . ?
C64 C63 H65 108.5 . . ?
C62 C63 H65 108.5 . . ?
H64 C63 H65 107.5 . . ?
C57 C65 C66 109(4) . . ?
C57 C65 H69 109.9 . . ?
C66 C65 H69 109.9 . . ?
C57 C65 H70 109.9 . . ?
C66 C65 H70 110.7 . . ?
H69 C65 H70 108.3 . . ?
C65 C66 C67 112(3) . . ?
C65 C66 H71 109.1 . . ?
C67 C66 H71 109.1 . . ?
C65 C66 H72 109.1 . . ?
C67 C66 H72 109.1 . . ?
H71 C66 H72 107.8 . . ?
C68 C67 C66 113.9(12) . . ?
C68 C67 H73 108.8 . . ?
C66 C67 H73 108.8 . . ?
C68 C67 H74 108.8 . . ?
C66 C67 H74 108.8 . . ?
H73 C67 H74 107.7 . . ?
C67 C68 C69 119.9(12) . . ?
C67 C68 H75 107.4 . . ?
C69 C68 H75 107.4 . . ?
C67 C68 H76 107.4 . . ?
C69 C68 H76 107.4 . . ?
H75 C68 H76 106.9 . . ?
C70 C69 C68 117(2) . . ?
C70 C69 H77 108.1 . . ?
C68 C69 H77 108.1 . . ?
C70 C69 H78 108.1 . . ?
C68 C69 H78 108.1 . . ?
H77 C69 H78 107.3 . . ?
C71 C70 C69 108.1(18) . . ?
C71 C70 H79 110.1 . . ?
C69 C70 H79 110.1 . . ?
C71 C70 H80 110.1 . . ?
C69 C70 H80 110.1 . . ?
H79 C70 H80 108.4 . . ?
C70 C71 H81 109.5 . . ?
C70 C71 H82 109.5 . . ?
H81 C71 H82 109.5 . . ?
C70 C71 H83 109.5 . . ?
H81 C71 H83 109.5 . . ?
H82 C71 H83 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
S1 C13 1.723(3) . ?
S1 C1 1.725(3) . ?
S2 C33 1.718(3) . ?
S2 C45 1.721(3) . ?
N1 C14 1.387(4) . ?
N1 C2 1.392(4) . ?
N1 C25 1.498(4) . ?
N2 C34 1.392(4) . ?
N2 C46 1.396(4) . ?
N2 C57 1.492(4) . ?
C1 C6 1.389(4) . ?
C1 C2 1.418(4) . ?
C2 C3 1.412(4) . ?
C3 C4 1.375(4) . ?
C3 H1 0.9500 . ?
C4 C5 1.416(4) . ?
C4 H2 0.9500 . ?
C5 C6 1.387(4) . ?
C5 C7 1.488(4) . ?
C6 H3 0.9500 . ?
C7 C8 1.394(5) . ?
C7 C12 1.401(5) . ?
C8 C9 1.392(5) . ?
C8 H4 0.9500 . ?
C9 C10 1.374(6) . ?
C9 H5 0.9500 . ?
C10 C11 1.386(6) . ?
C10 H6 0.9500 . ?
C11 C12 1.386(5) . ?
C11 H7 0.9500 . ?
C12 H8 0.9500 . ?
C13 C18 1.398(4) . ?
C13 C14 1.417(4) . ?
C14 C15 1.413(4) . ?
C15 C16 1.362(5) . ?
C15 H9 0.9500 . ?
C16 C17 1.418(4) . ?
C16 H10 0.9500 . ?
C17 C18 1.386(4) . ?
C17 C19 1.479(4) . ?
C18 H11 0.9500 . ?
C19 C20 1.392(5) . ?
C19 C24 1.400(5) . ?
C20 C21 1.390(6) . ?
C20 H12 0.9500 . ?
C21 C22 1.365(7) . ?
C21 H13 0.9500 . ?
C22 C23 1.382(6) . ?
C22 H14 0.9500 . ?
C23 C24 1.384(5) . ?
C23 H15 0.9500 . ?
C24 H16 0.9500 . ?
C25 C26 1.515(5) . ?
C25 H17 0.9900 . ?
C25 H18 0.9900 . ?
C26 C27 1.542(5) . ?
C26 H19 0.9900 . ?
C26 H20 0.9900 . ?
C27 C28 1.521(6) . ?
C27 H21 0.9900 . ?
C27 H22 0.9900 . ?
C28 C29 1.472(6) . ?
C28 H23 0.9900 . ?
C28 H24 0.9900 . ?
C29 C30 1.541(6) . ?
C29 H25 0.9900 . ?
C29 H26 0.9900 . ?
C30 C31 1.478(8) . ?
C30 H27 0.9900 . ?
C30 H28 0.9900 . ?
C31 C32 1.522(7) . ?
C31 H29 0.9900 . ?
C31 H30 0.9900 . ?
C32 H31 0.9800 . ?
C32 H32 0.9800 . ?
C32 H33 0.9800 . ?
C33 C38 1.397(4) . ?
C33 C34 1.420(4) . ?
C34 C35 1.414(4) . ?
C35 C36 1.368(5) . ?
C35 H34 0.9500 . ?
C36 C37 1.415(5) . ?
C36 H35 0.9500 . ?
C37 C38 1.383(4) . ?
C37 C39 1.486(4) . ?
C38 H36 0.9500 . ?
C39 C40 1.385(5) . ?
C39 C44 1.388(5) . ?
C40 C41 1.385(6) . ?
C40 H37 0.9500 . ?
C41 C42 1.361(7) . ?
C41 H38 0.9500 . ?
C42 C43 1.368(6) . ?
C42 H39 0.9500 . ?
C43 C44 1.386(5) . ?
C43 H40 0.9500 . ?
C44 H41 0.9500 . ?
C45 C50 1.391(4) . ?
C45 C46 1.412(4) . ?
C46 C47 1.412(4) . ?
C47 C48 1.370(5) . ?
C47 H42 0.9500 . ?
C48 C49 1.415(5) . ?
C48 H43 0.9500 . ?
C49 C50 1.386(4) . ?
C49 C51 1.474(4) . ?
C50 H44 0.9500 . ?
C51 C52 1.401(5) . ?
C51 C56 1.404(5) . ?
C52 C53 1.396(6) . ?
C52 H45 0.9500 . ?
C53 C54 1.381(7) . ?
C53 H46 0.9500 . ?
C54 C55 1.381(6) . ?
C54 H47 0.9500 . ?
C55 C56 1.388(5) . ?
C55 H48 0.9500 . ?
C56 H49 0.9500 . ?
C57 C65 1.49(9) . ?
C57 C58 1.56(6) . ?
C57 H50 0.9900 . ?
C57 H51 0.9900 . ?
C57 H52 0.9900 . ?
C57 H53 0.9900 . ?
Sb1 Cl4 2.3468(12) . ?
Sb1 Cl2 2.3536(11) . ?
Sb1 Cl1 2.3680(11) . ?
Sb1 Cl5 2.3739(11) . ?
Sb1 Cl6 2.3809(12) . ?
Sb1 Cl3 2.3840(11) . ?
Sb2 Cl11 2.3440(10) . ?
Sb2 Cl9 2.3567(9) . ?
Sb2 Cl12 2.3700(10) . ?
Sb2 Cl8 2.3701(10) . ?
Sb2 Cl10 2.3786(9) . ?
Sb2 Cl7 2.3805(10) . ?
C58 C59 1.51(5) . ?
C58 H54 0.9900 . ?
C58 H55 0.9900 . ?
C59 C60 1.526(13) . ?
C59 H56 0.9900 . ?
C59 H57 0.9900 . ?
C60 C61 1.494(10) . ?
C60 H58 0.9900 . ?
C60 H59 0.9900 . ?
C61 C62 1.50(2) . ?
C61 H60 0.9900 . ?
C61 H61 0.9900 . ?
C62 C63 1.509(17) . ?
C62 H62 0.9900 . ?
C62 H63 0.9900 . ?
C63 C64 1.487(17) . ?
C63 H64 0.9900 . ?
C63 H65 0.9900 . ?
C64 H66 0.9800 . ?
C64 H67 0.9800 . ?
C64 H68 0.9800 . ?
C65 C66 1.54(6) . ?
C65 H69 0.9900 . ?
C65 H70 0.9900 . ?
C66 C67 1.54(2) . ?
C66 H71 0.9900 . ?
C66 H72 0.9900 . ?
C67 C68 1.510(16) . ?
C67 H73 0.9900 . ?
C67 H74 0.9900 . ?
C68 C69 1.52(3) . ?
C68 H75 0.9900 . ?
C68 H76 0.9900 . ?
C69 C70 1.45(2) . ?
C69 H77 0.9900 . ?
C69 H78 0.9900 . ?
C70 C71 1.44(2) . ?
C70 H79 0.9900 . ?
C70 H80 0.9900 . ?
C71 H81 0.9800 . ?
C71 H82 0.9800 . ?
C71 H83 0.9800 . ?
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
C13 S1 C1 C6 -179.8(2) . . . . ?
C13 S1 C1 C2 0.4(3) . . . . ?
C14 N1 C2 C3 168.6(3) . . . . ?
C25 N1 C2 C3 -6.3(4) . . . . ?
C14 N1 C2 C1 -13.9(5) . . . . ?
C25 N1 C2 C1 171.1(3) . . . . ?
C6 C1 C2 N1 -172.7(3) . . . . ?
S1 C1 C2 N1 7.0(4) . . . . ?
C6 C1 C2 C3 4.9(4) . . . . ?
S1 C1 C2 C3 -175.4(2) . . . . ?
N1 C2 C3 C4 173.1(3) . . . . ?
C1 C2 C3 C4 -4.5(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 5.0(5) . . . . ?
C3 C4 C5 C7 -174.5(3) . . . . ?
C4 C5 C6 C1 -4.7(5) . . . . ?
C7 C5 C6 C1 174.8(3) . . . . ?
C2 C1 C6 C5 -0.2(5) . . . . ?
S1 C1 C6 C5 180.0(2) . . . . ?
C6 C5 C7 C8 171.8(3) . . . . ?
C4 C5 C7 C8 -8.8(5) . . . . ?
C6 C5 C7 C12 -12.1(5) . . . . ?
C4 C5 C7 C12 167.4(3) . . . . ?
C12 C7 C8 C9 2.1(5) . . . . ?
C5 C7 C8 C9 178.4(3) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
C9 C10 C11 C12 1.6(6) . . . . ?
C10 C11 C12 C7 -0.1(6) . . . . ?
C8 C7 C12 C11 -1.7(6) . . . . ?
C5 C7 C12 C11 -178.0(4) . . . . ?
C1 S1 C13 C18 178.4(2) . . . . ?
C1 S1 C13 C14 -2.0(3) . . . . ?
C2 N1 C14 C15 -170.0(3) . . . . ?
C25 N1 C14 C15 5.0(4) . . . . ?
C2 N1 C14 C13 12.1(5) . . . . ?
C25 N1 C14 C13 -172.9(3) . . . . ?
C18 C13 C14 N1 175.9(3) . . . . ?
S1 C13 C14 N1 -3.6(4) . . . . ?
C18 C13 C14 C15 -2.1(5) . . . . ?
S1 C13 C14 C15 178.4(2) . . . . ?
N1 C14 C15 C16 -175.4(3) . . . . ?
C13 C14 C15 C16 2.6(5) . . . . ?
C14 C15 C16 C17 -0.4(5) . . . . ?
C15 C16 C17 C18 -2.3(5) . . . . ?
C15 C16 C17 C19 177.0(3) . . . . ?
C16 C17 C18 C13 2.8(5) . . . . ?
C19 C17 C18 C13 -176.5(3) . . . . ?
C14 C13 C18 C17 -0.6(5) . . . . ?
S1 C13 C18 C17 178.9(3) . . . . ?
C18 C17 C19 C20 -156.0(4) . . . . ?
C16 C17 C19 C20 24.7(5) . . . . ?
C18 C17 C19 C24 24.2(5) . . . . ?
C16 C17 C19 C24 -155.1(3) . . . . ?
C24 C19 C20 C21 0.0(6) . . . . ?
C17 C19 C20 C21 -179.9(4) . . . . ?
C19 C20 C21 C22 0.7(8) . . . . ?
C20 C21 C22 C23 -0.6(8) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C22 C23 C24 C19 0.8(6) . . . . ?
C20 C19 C24 C23 -0.7(6) . . . . ?
C17 C19 C24 C23 179.1(4) . . . . ?
C14 N1 C25 C26 -86.9(4) . . . . ?
C2 N1 C25 C26 88.4(3) . . . . ?
N1 C25 C26 C27 175.3(3) . . . . ?
C25 C26 C27 C28 179.4(3) . . . . ?
C26 C27 C28 C29 -72.1(5) . . . . ?
C27 C28 C29 C30 177.4(4) . . . . ?
C28 C29 C30 C31 59.6(6) . . . . ?
C29 C30 C31 C32 64.3(6) . . . . ?
C45 S2 C33 C38 177.8(2) . . . . ?
C45 S2 C33 C34 -2.1(3) . . . . ?
C46 N2 C34 C35 -167.9(3) . . . . ?
C57 N2 C34 C35 7.2(5) . . . . ?
C46 N2 C34 C33 13.2(5) . . . . ?
C57 N2 C34 C33 -171.7(3) . . . . ?
C38 C33 C34 N2 174.9(3) . . . . ?
S2 C33 C34 N2 -5.1(5) . . . . ?
C38 C33 C34 C35 -4.0(5) . . . . ?
S2 C33 C34 C35 176.0(3) . . . . ?
N2 C34 C35 C36 -175.4(3) . . . . ?
C33 C34 C35 C36 3.5(5) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C35 C36 C37 C38 -3.4(5) . . . . ?
C35 C36 C37 C39 176.6(3) . . . . ?
C36 C37 C38 C33 2.8(5) . . . . ?
C39 C37 C38 C33 -177.2(3) . . . . ?
C34 C33 C38 C37 0.9(5) . . . . ?
S2 C33 C38 C37 -179.1(3) . . . . ?
C38 C37 C39 C40 -176.1(4) . . . . ?
C36 C37 C39 C40 3.9(6) . . . . ?
C38 C37 C39 C44 3.9(5) . . . . ?
C36 C37 C39 C44 -176.1(4) . . . . ?
C44 C39 C40 C41 -0.2(7) . . . . ?
C37 C39 C40 C41 179.8(5) . . . . ?
C39 C40 C41 C42 -0.3(9) . . . . ?
C40 C41 C42 C43 0.9(8) . . . . ?
C41 C42 C43 C44 -1.0(7) . . . . ?
C42 C43 C44 C39 0.5(7) . . . . ?
C40 C39 C44 C43 0.1(7) . . . . ?
C37 C39 C44 C43 -179.9(4) . . . . ?
C33 S2 C45 C50 -177.8(2) . . . . ?
C33 S2 C45 C46 2.7(3) . . . . ?
C34 N2 C46 C45 -12.6(5) . . . . ?
C57 N2 C46 C45 172.3(3) . . . . ?
C34 N2 C46 C47 169.2(3) . . . . ?
C57 N2 C46 C47 -5.9(5) . . . . ?
C50 C45 C46 N2 -175.4(3) . . . . ?
S2 C45 C46 N2 4.0(5) . . . . ?
C50 C45 C46 C47 2.9(5) . . . . ?
S2 C45 C46 C47 -177.7(2) . . . . ?
N2 C46 C47 C48 175.1(3) . . . . ?
C45 C46 C47 C48 -3.2(5) . . . . ?
C46 C47 C48 C49 0.2(5) . . . . ?
C47 C48 C49 C50 3.3(5) . . . . ?
C47 C48 C49 C51 -174.9(3) . . . . ?
C48 C49 C50 C45 -3.7(5) . . . . ?
C51 C49 C50 C45 174.5(3) . . . . ?
C46 C45 C50 C49 0.6(5) . . . . ?
S2 C45 C50 C49 -178.9(3) . . . . ?
C50 C49 C51 C52 159.7(3) . . . . ?
C48 C49 C51 C52 -22.2(5) . . . . ?
C50 C49 C51 C56 -22.5(5) . . . . ?
C48 C49 C51 C56 155.6(3) . . . . ?
C56 C51 C52 C53 -0.3(5) . . . . ?
C49 C51 C52 C53 177.6(3) . . . . ?
C51 C52 C53 C54 -1.4(6) . . . . ?
C52 C53 C54 C55 1.8(6) . . . . ?
C53 C54 C55 C56 -0.5(6) . . . . ?
C54 C55 C56 C51 -1.2(5) . . . . ?
C52 C51 C56 C55 1.6(5) . . . . ?
C49 C51 C56 C55 -176.3(3) . . . . ?
C34 N2 C57 C65 -89(4) . . . . ?
C46 N2 C57 C65 87(4) . . . . ?
C34 N2 C57 C58 -88(2) . . . . ?
C46 N2 C57 C58 87(2) . . . . ?
N2 C57 C58 C59 179(3) . . . . ?
C57 C58 C59 C60 -174(2) . . . . ?
C58 C59 C60 C61 178(2) . . . . ?
C59 C60 C61 C62 -174.6(11) . . . . ?
C60 C61 C62 C63 -171.3(11) . . . . ?
C61 C62 C63 C64 -55.0(18) . . . . ?
N2 C57 C65 C66 -173(3) . . . . ?
C57 C65 C66 C67 173(3) . . . . ?
C65 C66 C67 C68 71(4) . . . . ?
C66 C67 C68 C69 177.5(18) . . . . ?
C67 C68 C69 C70 -49(3) . . . . ?
C68 C69 C70 C71 -74(3) . . . . ?
