#------------------------------------------------------------------------------
#$Date: 2015-12-04 15:27:39 +0200 (Fri, 04 Dec 2015) $
#$Revision: 170728 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/81/7118120.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_7118120
loop_
_publ_author_name
'Daisuke Sakamaki'
'Daisuke Kumano'
'Eiji Yashim'
'Shu Seki'
_publ_section_title
;
 A double hetero[4]helicene composed of two phenothiazines: synthesis,
 structural properties, and cationic states
;
_journal_name_full               Chem.Commun.
_journal_page_first              17237
_journal_paper_doi               10.1039/C5cc07680C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C46 H62 Cl12 N2 S2 Sb2'
_chemical_formula_sum            'C46 H62 Cl12 N2 S2 Sb2'
_chemical_formula_weight         1376.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2015-07-24 deposited with the CCDC.
2015-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                103.1816(19)
_cell_angle_beta                 91.496(2)
_cell_angle_gamma                112.2261(18)
_cell_formula_units_Z            4
_cell_length_a                   16.3370(12)
_cell_length_b                   20.1317(13)
_cell_length_c                   20.3767(14)
_cell_measurement_reflns_used    20540
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.02
_cell_volume                     5993.2(7)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.2003
_diffrn_reflns_laue_measured_fraction_full 0.000
_diffrn_reflns_laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53692
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        27.460
_diffrn_reflns_theta_max         27.460
_diffrn_reflns_theta_min         3.019
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.536
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2760.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.97
_refine_diff_density_min         -1.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1070
_refine_ls_number_reflns         25930
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3148
_refine_ls_R_factor_gt           0.1484
_refine_ls_shift/su_max          0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1578P)²+53.9206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3031
_refine_ls_wR_factor_ref         0.3957
_reflns_number_gt                9337
_reflns_number_total             25930
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5cc07680c2.cif
_cod_data_source_block           20150508Sakamaki
_cod_database_code               7118120
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.25292(9) -0.37212(7) 0.73052(8) 0.0479(4) Uani 1 2 d . . .
Sb2 Sb 0.73235(9) -0.24104(8) 1.00445(7) 0.0469(4) Uani 1 2 d . . .
Sb3 Sb 0.76127(9) 0.12427(7) 0.69352(7) 0.0429(4) Uani 1 2 d . . .
Sb4 Sb 1.26224(9) 0.25235(7) 0.50532(7) 0.0398(4) Uani 1 2 d . . .
Cl1 Cl 0.1827(4) -0.4401(3) 0.8088(3) 0.0585(15) Uani 1 2 d . . .
Cl2 Cl 0.3869(3) -0.3146(3) 0.8054(3) 0.0655(18) Uani 1 2 d . . .
Cl3 Cl 0.2960(3) -0.4703(3) 0.6799(3) 0.0532(14) Uani 1 2 d . . .
Cl4 Cl 0.3206(6) -0.3068(3) 0.6534(4) 0.090(2) Uani 1 2 d . . .
Cl5 Cl 0.2089(4) -0.2756(3) 0.7864(3) 0.0645(17) Uani 1 2 d . . .
Cl6 Cl 0.1180(4) -0.4305(3) 0.6580(4) 0.076(2) Uani 1 2 d . . .
Cl7 Cl 0.7087(4) -0.3647(3) 1.0027(3) 0.0613(16) Uani 1 2 d . . .
Cl8 Cl 0.8227(4) -0.1988(3) 1.1097(3) 0.0615(16) Uani 1 2 d . . .
Cl9 Cl 0.8597(4) -0.2281(3) 0.9475(3) 0.0664(16) Uani 1 2 d . . .
Cl10 Cl 0.7556(4) -0.1166(3) 1.0083(3) 0.0576(15) Uani 1 2 d . . .
Cl11 Cl 0.6424(4) -0.2822(3) 0.8988(3) 0.0629(16) Uani 1 2 d . . .
Cl12 Cl 0.6055(4) -0.2541(3) 1.0618(3) 0.0665(17) Uani 1 2 d . . .
Cl13 Cl 0.8036(3) 0.0242(3) 0.6872(3) 0.0406(11) Uani 1 2 d . . .
Cl14 Cl 0.8814(5) 0.1988(3) 0.7788(4) 0.081(2) Uani 1 2 d . . .
Cl15 Cl 0.8555(4) 0.1631(4) 0.6122(4) 0.0747(19) Uani 1 2 d . . .
Cl16 Cl 0.7172(4) 0.2238(3) 0.6973(4) 0.0714(18) Uani 1 2 d . . .
Cl17 Cl 0.6426(4) 0.0470(3) 0.6096(4) 0.0726(19) Uani 1 2 d . . .
Cl18 Cl 0.6703(5) 0.0876(5) 0.7774(4) 0.090(2) Uani 1 2 d . . .
Cl19 Cl 1.2137(4) 0.1375(3) 0.4243(3) 0.0631(17) Uani 1 2 d . . .
Cl20 Cl 1.3848(3) 0.2994(3) 0.4462(3) 0.0498(13) Uani 1 2 d . . .
Cl21 Cl 1.3111(4) 0.3678(3) 0.5867(3) 0.0679(19) Uani 1 2 d . . .
Cl22 Cl 1.1766(4) 0.2926(3) 0.4405(3) 0.0645(16) Uani 1 2 d . . .
Cl23 Cl 1.3474(4) 0.2125(4) 0.5717(3) 0.0637(16) Uani 1 2 d . . .
Cl24 Cl 1.1405(4) 0.2050(3) 0.5644(3) 0.0541(14) Uani 1 2 d . . .
S1 S 0.4009(3) -0.1101(3) 0.7723(3) 0.0461(13) Uani 1 2 d . . .
S2 S 0.7963(3) -0.2588(3) 0.7489(3) 0.0511(14) Uani 1 2 d . . .
S3 S 0.9327(4) 0.3927(3) 0.7818(3) 0.0504(14) Uani 1 2 d . . .
S4 S 1.2989(3) 0.2106(3) 0.7413(3) 0.0450(13) Uani 1 2 d . . .
N1 N 0.5846(10) -0.1209(8) 0.7851(8) 0.037(4) Uani 1 2 d . . .
N2 N 0.6135(9) -0.2484(8) 0.7390(7) 0.035(4) Uani 1 2 d . . .
N3 N 1.1088(10) 0.3689(7) 0.7835(8) 0.035(4) Uani 1 2 d . . .
N4 N 1.1222(9) 0.2342(8) 0.7356(7) 0.035(4) Uani 1 2 d . . .
C1 C 0.6177(11) -0.3142(11) 0.7113(10) 0.037(5) Uani 1 2 d . . .
C2 C 0.5369(13) -0.3760(11) 0.6775(10) 0.042(5) Uani 1 2 d . . .
C3 C 0.5388(14) -0.4401(11) 0.6468(11) 0.052(6) Uani 1 2 d . . .
C4 C 0.6210(14) -0.4494(13) 0.6402(12) 0.061(7) Uani 1 2 d . . .
C5 C 0.6983(14) -0.3929(13) 0.6744(12) 0.063(7) Uani 1 2 d . . .
C6 C 0.6963(13) -0.3254(11) 0.7098(11) 0.048(5) Uani 1 2 d . . .
C7 C 0.7735(12) -0.1833(12) 0.7802(11) 0.051(6) Uani 1 2 d . . .
C8 C 0.8433(12) -0.1186(11) 0.8163(9) 0.040(5) Uani 1 2 d . . .
C9 C 0.8299(12) -0.0541(10) 0.8391(10) 0.038(5) Uani 1 2 d . . .
C10 C 0.7421(13) -0.0558(10) 0.8261(9) 0.041(5) Uani 1 2 d . . .
C11 C 0.6743(12) -0.1187(11) 0.7918(10) 0.043(5) Uani 1 2 d . . .
C12 C 0.6844(13) -0.1865(11) 0.7699(9) 0.036(4) Uani 1 2 d . . .
C13 C 0.5500(12) -0.1226(9) 0.7227(9) 0.032(4) Uani 1 2 d . . .
C14 C 0.5950(12) -0.1319(9) 0.6661(10) 0.035(4) Uani 1 2 d . . .
C15 C 0.5589(13) -0.1415(10) 0.6007(10) 0.041(5) Uani 1 2 d . . .
C16 C 0.4736(13) -0.1418(10) 0.5892(10) 0.039(5) Uani 1 2 d . . .
C17 C 0.4290(13) -0.1299(8) 0.6459(9) 0.034(4) Uani 1 2 d . . .
C18 C 0.4677(13) -0.1204(10) 0.7089(10) 0.036(4) Uani 1 2 d . . .
C19 C 0.4520(12) -0.1190(10) 0.8388(10) 0.044(5) Uani 1 2 d . . .
C20 C 0.4088(13) -0.1251(10) 0.8983(11) 0.047(6) Uani 1 2 d . . .
C21 C 0.4456(13) -0.1312(11) 0.9546(10) 0.044(5) Uani 1 2 d . . .
C22 C 0.5260(13) -0.1371(11) 0.9540(11) 0.052(6) Uani 1 2 d . . .
C23 C 0.5729(13) -0.1348(10) 0.8985(10) 0.044(5) Uani 1 2 d . . .
C24 C 0.5384(12) -0.1245(9) 0.8421(9) 0.034(4) Uani 1 2 d . . .
C25 C 0.620(2) -0.5230(17) 0.5982(19) 0.107(13) Uani 1 2 d . . .
C26 C 0.565(2) -0.5840(16) 0.630(2) 0.117(14) Uani 1 2 d . . .
C27 C 0.583(2) -0.5380(17) 0.5256(17) 0.108(12) Uani 1 2 d . . .
C28 C 0.7156(16) -0.5230(17) 0.597(2) 0.142(18) Uani 1 2 d . . .
C29 C 0.9067(16) 0.0204(12) 0.8811(12) 0.059(6) Uiso 1 2 d . . .
C30 C 0.867(4) 0.054(3) 0.945(3) 0.21(2) Uiso 1 2 d . . .
C31 C 0.973(2) 0.0030(18) 0.9199(17) 0.108(11) Uiso 1 2 d . . .
C32 C 0.973(3) 0.038(2) 0.823(2) 0.160(17) Uiso 1 2 d . . .
C33 C 0.4273(14) -0.1635(12) 0.5158(12) 0.056(6) Uani 1 2 d . . .
C34 C 0.4092(15) -0.2455(11) 0.4827(11) 0.052(6) Uani 1 2 d . . .
C35 C 0.3390(14) -0.1509(16) 0.5148(13) 0.070(7) Uani 1 2 d . . .
C36 C 0.4907(14) -0.1084(13) 0.4777(10) 0.052(6) Uani 1 2 d . . .
C37 C 0.3941(14) -0.1348(10) 1.0195(10) 0.046(5) Uani 1 2 d . . .
C38 C 0.4541(17) -0.0647(16) 1.0754(13) 0.087(9) Uani 1 2 d . . .
C39 C 0.3836(18) -0.2076(14) 1.0373(16) 0.085(9) Uani 1 2 d . . .
C40 C 0.3042(17) -0.1300(18) 1.0083(12) 0.080(9) Uani 1 2 d . . .
C41 C 1.0671(13) 0.3660(11) 0.8417(10) 0.042(5) Uani 1 2 d . . .
C42 C 1.1018(14) 0.3555(12) 0.8976(10) 0.055(6) Uani 1 2 d . . .
C43 C 1.0624(15) 0.3510(12) 0.9540(12) 0.057(6) Uani 1 2 d . . .
C44 C 0.9852(14) 0.3625(10) 0.9590(9) 0.043(5) Uani 1 2 d . . .
C45 C 0.9472(16) 0.3746(10) 0.9054(10) 0.055(6) Uani 1 2 d . . .
C46 C 0.9887(13) 0.3780(10) 0.8454(9) 0.041(5) Uani 1 2 d . . .
C47 C 0.9913(12) 0.3777(9) 0.7155(9) 0.032(4) Uani 1 2 d . . .
C48 C 0.9554(10) 0.3772(8) 0.6508(10) 0.032(4) Uani 1 2 d . . .
C49 C 0.9946(11) 0.3671(9) 0.5943(9) 0.033(4) Uani 1 2 d . . .
C50 C 1.0755(10) 0.3603(9) 0.6048(10) 0.033(4) Uani 1 2 d . . .
C51 C 1.1156(12) 0.3609(9) 0.6656(9) 0.034(4) Uani 1 2 d . . .
C52 C 1.0719(12) 0.3696(10) 0.7201(9) 0.036(4) Uani 1 2 d . . .
C53 C 1.1199(13) 0.1684(10) 0.7080(10) 0.038(4) Uani 1 2 d . . .
C54 C 1.0380(12) 0.1114(9) 0.6791(9) 0.034(4) Uiso 1 2 d . . .
C55 C 1.0304(12) 0.0443(13) 0.6464(10) 0.054(6) Uani 1 2 d . . .
C56 C 1.1055(13) 0.0258(12) 0.6403(11) 0.058(7) Uani 1 2 d . . .
C57 C 1.1893(12) 0.0791(11) 0.6711(10) 0.047(5) Uani 1 2 d . . .
C58 C 1.1969(13) 0.1484(10) 0.7043(10) 0.042(5) Uani 1 2 d . . .
C59 C 1.2854(12) 0.2907(10) 0.7689(9) 0.034(4) Uani 1 2 d . . .
C60 C 1.3590(12) 0.3540(10) 0.8037(10) 0.044(5) Uani 1 2 d . . .
C61 C 1.3526(11) 0.4207(11) 0.8249(9) 0.036(5) Uani 1 2 d . . .
C62 C 1.2697(12) 0.4243(9) 0.8167(9) 0.035(4) Uani 1 2 d . . .
C63 C 1.1937(13) 0.3635(10) 0.7878(9) 0.042(5) Uani 1 2 d . . .
C64 C 1.1986(12) 0.2933(10) 0.7629(10) 0.038(5) Uani 1 2 d . . .
C65 C 0.9401(16) 0.3584(15) 1.0281(10) 0.072(8) Uani 1 2 d . . .
C66 C 0.8446(17) 0.362(2) 1.0155(13) 0.130(16) Uani 1 2 d . . .
C67 C 0.930(2) 0.2821(18) 1.0459(18) 0.102(10) Uani 1 2 d . . .
C68 C 0.996(2) 0.4262(17) 1.0810(13) 0.111(13) Uani 1 2 d . . .
C69 C 0.9535(12) 0.3619(10) 0.5245(9) 0.034(4) Uani 1 2 d . . .
C70 C 0.9279(14) 0.2807(11) 0.4806(10) 0.049(5) Uani 1 2 d . . .
C71 C 0.8727(14) 0.3820(11) 0.5268(11) 0.051(5) Uiso 1 2 d . . .
C72 C 1.0265(12) 0.4150(9) 0.4915(9) 0.035(4) Uani 1 2 d . . .
C73 C 1.0948(17) -0.0528(14) 0.6003(17) 0.091(10) Uani 1 2 d . . .
C74 C 1.186(2) -0.0645(17) 0.5955(16) 0.099(10) Uiso 1 2 d . . .
C75 C 1.0297(18) -0.1126(13) 0.6368(18) 0.096(11) Uani 1 2 d . . .
C76 C 1.056(2) -0.0649(19) 0.5245(18) 0.123(14) Uani 1 2 d . . .
C77 C 1.4370(12) 0.4899(11) 0.8606(11) 0.050(6) Uani 1 2 d . . .
C78 C 1.4121(16) 0.5468(12) 0.9150(12) 0.065(7) Uani 1 2 d . . .
C79 C 1.4776(14) 0.5267(10) 0.8061(10) 0.051(6) Uani 1 2 d . . .
C80 C 1.5045(16) 0.4666(13) 0.8943(14) 0.076(8) Uani 1 2 d . . .
C81 C -0.208(2) 0.0118(17) 0.1822(18) 0.108(11) Uani 1 2 d . . .
C82 C -0.303(2) -0.0377(15) 0.1745(14) 0.087(9) Uani 1 2 d . . .
C83 C -0.3321(11) -0.0427(9) 0.2398(9) 0.030(4) Uiso 1 2 d . . .
C84 C -0.4230(15) -0.0873(15) 0.2376(13) 0.074(8) Uani 1 2 d . . .
C85 C -0.4445(17) -0.0862(15) 0.3105(13) 0.075(8) Uani 1 2 d . . .
C86 C -0.7221 -0.4848 0.1458 0.0253 Uiso 1 2 d . . .
C87 C -0.744(3) -0.5561(19) 0.1771(19) 0.119(12) Uiso 1 2 d . . .
C88 C -0.826(3) -0.550(2) 0.217(2) 0.161(17) Uiso 1 2 d . . .
C89 C -0.8689(16) -0.6180(13) 0.2450(12) 0.062(6) Uiso 1 2 d . . .
C90 C -0.9408(18) -0.6278(14) 0.2669(13) 0.071(7) Uiso 1 2 d . . .
C91 C -0.986(2) -0.6923(15) 0.2984(15) 0.088(8) Uiso 1 2 d . . .
H22 H 1.07164 0.24032 0.73655 0.0418 Uiso 1 2 calc R . .
H37 H 1.10599 0.35456 0.56622 0.0390 Uiso 1 2 calc R . .
H41 H 0.65291 -0.13161 0.67278 0.0426 Uiso 1 2 calc R . .
H42 H 1.26567 0.47115 0.83192 0.0417 Uiso 1 2 calc R . .
H43 H 0.98562 0.12119 0.68303 0.0406 Uiso 1 2 calc R . .
H44 H 0.89246 0.38085 0.90808 0.0660 Uiso 1 2 calc R . .
H49 H 0.97322 0.00766 0.62658 0.0651 Uiso 1 2 calc R . .
H52 H 0.90135 0.38431 0.64745 0.0379 Uiso 1 2 calc R . .
H53 H 0.37176 -0.12862 0.6401 0.0406 Uiso 1 2 calc R . .
H61 H 0.59177 -0.14792 0.5637 0.0492 Uiso 1 2 calc R . .
H62 H 0.73177 -0.01185 0.84195 0.0493 Uiso 1 2 calc R . .
H64 H 1.41423 0.35028 0.81272 0.0529 Uiso 1 2 calc R . .
H68 H 1.15767 0.35112 0.89672 0.0660 Uiso 1 2 calc R . .
H80 H 0.62815 -0.14024 0.89972 0.0524 Uiso 1 2 calc R . .
H83 H 1.17079 0.35562 0.66887 0.0411 Uiso 1 2 calc R . .
H84 H 0.4818 -0.37016 0.67753 0.0504 Uiso 1 2 calc R . .
H88 H 0.35075 -0.12476 0.89786 0.0568 Uiso 1 2 calc R . .
H89 H 0.90058 -0.11882 0.82512 0.0478 Uiso 1 2 calc R . .
H102 H 1.24031 0.06718 0.66883 0.0567 Uiso 1 2 calc R . .
H105 H 0.55105 -0.14319 0.99375 0.0629 Uiso 1 2 calc R . .
H112 H 1.08785 0.33981 0.99033 0.0684 Uiso 1 2 calc R . .
H119 H 0.7529 -0.39949 0.67396 0.0754 Uiso 1 2 calc R . .
H132 H 0.4843 -0.48126 0.62848 0.0627 Uiso 1 2 calc R . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Sb Sb -0.5866 1.5461
;
International Tables for Crystallography
(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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Sb1 Cl2 90.2(2) yes . . .
Cl1 Sb1 Cl3 89.0(2) yes . . .
Cl1 Sb1 Cl4 179.46(19) yes . . .
Cl1 Sb1 Cl5 88.3(2) yes . . .
Cl1 Sb1 Cl6 88.5(2) yes . . .
Cl2 Sb1 Cl3 90.0(2) yes . . .
Cl2 Sb1 Cl4 90.3(3) yes . . .
Cl2 Sb1 Cl5 88.9(2) yes . . .
Cl2 Sb1 Cl6 178.7(3) yes . . .
Cl3 Sb1 Cl4 90.7(3) yes . . .
Cl3 Sb1 Cl5 177.2(2) yes . . .
Cl3 Sb1 Cl6 90.2(2) yes . . .
Cl4 Sb1 Cl5 92.0(3) yes . . .
Cl4 Sb1 Cl6 91.0(3) yes . . .
Cl5 Sb1 Cl6 90.8(2) yes . . .
Cl7 Sb2 Cl8 90.0(2) yes . . .
Cl7 Sb2 Cl9 90.8(2) yes . . .
Cl7 Sb2 Cl10 179.0(2) yes . . .
Cl7 Sb2 Cl11 90.5(2) yes . . .
Cl7 Sb2 Cl12 89.0(2) yes . . .
Cl8 Sb2 Cl9 89.8(2) yes . . .
Cl8 Sb2 Cl10 89.3(2) yes . . .
Cl8 Sb2 Cl11 179.5(2) yes . . .
Cl8 Sb2 Cl12 89.9(2) yes . . .
Cl9 Sb2 Cl10 89.9(2) yes . . .
Cl9 Sb2 Cl11 90.0(2) yes . . .
Cl9 Sb2 Cl12 179.7(3) yes . . .
Cl10 Sb2 Cl11 90.2(2) yes . . .
Cl10 Sb2 Cl12 90.2(2) yes . . .
Cl11 Sb2 Cl12 90.3(2) yes . . .
Cl13 Sb3 Cl14 89.7(2) yes . . .
Cl13 Sb3 Cl15 90.3(2) yes . . .
Cl13 Sb3 Cl16 178.7(2) yes . . .
Cl13 Sb3 Cl17 88.6(2) yes . . .
Cl13 Sb3 Cl18 89.7(3) yes . . .
Cl14 Sb3 Cl15 88.6(2) yes . . .
Cl14 Sb3 Cl16 91.5(2) yes . . .
Cl14 Sb3 Cl17 178.2(3) yes . . .
Cl14 Sb3 Cl18 89.8(2) yes . . .
Cl15 Sb3 Cl16 89.2(3) yes . . .
Cl15 Sb3 Cl17 91.9(2) yes . . .
Cl15 Sb3 Cl18 178.4(2) yes . . .
Cl16 Sb3 Cl17 90.3(2) yes . . .
Cl16 Sb3 Cl18 90.9(3) yes . . .
Cl17 Sb3 Cl18 89.7(2) yes . . .
Cl19 Sb4 Cl20 89.66(19) yes . . .
Cl19 Sb4 Cl21 179.9(2) yes . . .
Cl19 Sb4 Cl22 90.4(2) yes . . .
Cl19 Sb4 Cl23 90.1(2) yes . . .
Cl19 Sb4 Cl24 90.22(19) yes . . .
Cl20 Sb4 Cl21 90.27(19) yes . . .
Cl20 Sb4 Cl22 90.2(2) yes . . .
Cl20 Sb4 Cl23 90.3(2) yes . . .
Cl20 Sb4 Cl24 179.7(2) yes . . .
Cl21 Sb4 Cl22 89.5(2) yes . . .
Cl21 Sb4 Cl23 90.0(2) yes . . .
Cl21 Sb4 Cl24 89.85(19) yes . . .
Cl22 Sb4 Cl23 179.3(2) yes . . .
Cl22 Sb4 Cl24 90.1(2) yes . . .
Cl23 Sb4 Cl24 89.3(2) yes . . .
C18 S1 C19 103.3(11) yes . . .
C6 S2 C7 104.1(11) yes . . .
C46 S3 C47 101.3(11) yes . . .
C58 S4 C59 104.5(10) yes . . .
C11 N1 C13 117.4(16) yes . . .
C11 N1 C24 117.8(16) yes . . .
C13 N1 C24 124.8(17) yes . . .
C1 N2 C12 124.0(18) yes . . .
C41 N3 C52 126.0(17) yes . . .
C41 N3 C63 115.2(17) yes . . .
C52 N3 C63 118.5(16) yes . . .
C53 N4 C64 122.9(18) yes . . .
N2 C1 C2 118.6(19) yes . . .
N2 C1 C6 123.8(14) yes . . .
C2 C1 C6 117.5(19) yes . . .
C1 C2 C3 121(2) yes . . .
C2 C3 C4 121.6(17) yes . . .
C3 C4 C5 119(2) yes . . .
C3 C4 C25 119.4(18) yes . . .
C5 C4 C25 122(2) yes . . .
C4 C5 C6 120(2) yes . . .
S2 C6 C1 123.0(16) yes . . .
S2 C6 C5 115.5(17) yes . . .
C1 C6 C5 121.5(16) yes . . .
S2 C7 C8 117.8(18) yes . . .
S2 C7 C12 120.7(13) yes . . .
C8 C7 C12 122(2) yes . . .
C7 C8 C9 120(2) yes . . .
C8 C9 C10 118.6(14) yes . . .
C8 C9 C29 122.1(19) yes . . .
C10 C9 C29 119.3(19) yes . . .
C9 C10 C11 121(2) yes . . .
N1 C11 C10 120(2) yes . . .
N1 C11 C12 117.3(14) yes . . .
C10 C11 C12 122(2) yes . . .
N2 C12 C7 124(2) yes . . .
N2 C12 C11 120(2) yes . . .
C7 C12 C11 116.1(15) yes . . .
N1 C13 C14 120.5(19) yes . . .
N1 C13 C18 124.5(17) yes . . .
C14 C13 C18 114.8(17) yes . . .
C13 C14 C15 122.9(19) yes . . .
C14 C15 C16 119.9(19) yes . . .
C15 C16 C17 117.7(18) yes . . .
C15 C16 C33 120.1(19) yes . . .
C17 C16 C33 121.7(19) yes . . .
C16 C17 C18 120(2) yes . . .
S1 C18 C13 121.9(15) yes . . .
S1 C18 C17 113.3(16) yes . . .
C13 C18 C17 124.7(19) yes . . .
S1 C19 C20 119.2(17) yes . . .
S1 C19 C24 125.6(16) yes . . .
C20 C19 C24 115(2) yes . . .
C19 C20 C21 123(2) yes . . .
C20 C21 C22 119(2) yes . . .
C20 C21 C37 120(2) yes . . .
C22 C21 C37 121(2) yes . . .
C21 C22 C23 123(2) yes . . .
C22 C23 C24 119(2) yes . . .
N1 C24 C19 118.8(18) yes . . .
N1 C24 C23 120.2(19) yes . . .
C19 C24 C23 120.9(18) yes . . .
C4 C25 C26 108(3) yes . . .
C4 C25 C27 110(3) yes . . .
C4 C25 C28 112(2) yes . . .
C26 C25 C27 111(2) yes . . .
C26 C25 C28 108(3) yes . . .
C27 C25 C28 107(3) yes . . .
C9 C29 C30 107(2) yes . . .
C9 C29 C31 110(2) yes . . .
C9 C29 C32 99.8(19) yes . . .
C30 C29 C31 98(3) yes . . .
C30 C29 C32 146(3) yes . . .
C31 C29 C32 91(3) yes . . .
C16 C33 C34 109(2) yes . . .
C16 C33 C35 111.3(19) yes . . .
C16 C33 C36 106.9(14) yes . . .
C34 C33 C35 110.6(17) yes . . .
C34 C33 C36 113.1(19) yes . . .
C35 C33 C36 106(2) yes . . .
C21 C37 C38 105.1(16) yes . . .
C21 C37 C39 107(2) yes . . .
C21 C37 C40 112.7(19) yes . . .
C38 C37 C39 113(2) yes . . .
C38 C37 C40 108(2) yes . . .
C39 C37 C40 111(2) yes . . .
N3 C41 C42 123(2) yes . . .
N3 C41 C46 119.9(19) yes . . .
C42 C41 C46 117.5(19) yes . . .
C41 C42 C43 124(2) yes . . .
C42 C43 C44 120(2) yes . . .
C43 C44 C45 120(2) yes . . .
C43 C44 C65 119(2) yes . . .
C45 C44 C65 122(2) yes . . .
C44 C45 C46 120(2) yes . . .
S3 C46 C41 126.0(15) yes . . .
S3 C46 C45 115.2(18) yes . . .
C41 C46 C45 119(2) yes . . .
S3 C47 C48 116.2(15) yes . . .
S3 C47 C52 125.8(15) yes . . .
C48 C47 C52 117.9(17) yes . . .
C47 C48 C49 122.9(18) yes . . .
C48 C49 C50 114.4(18) yes . . .
C48 C49 C69 123.0(18) yes . . .
C50 C49 C69 122.7(17) yes . . .
C49 C50 C51 126.6(18) yes . . .
C50 C51 C52 116.1(19) yes . . .
N3 C52 C47 119.4(17) yes . . .
N3 C52 C51 118.6(19) yes . . .
C47 C52 C51 122.0(19) yes . . .
N4 C53 C54 119(2) yes . . .
N4 C53 C58 125.4(15) yes . . .
C54 C53 C58 116.1(18) yes . . .
C53 C54 C55 123(2) yes . . .
C54 C55 C56 121.3(16) yes . . .
C55 C56 C57 119(2) yes . . .
C55 C56 C73 120.2(17) yes . . .
C57 C56 C73 121(2) yes . . .
C56 C57 C58 119(2) yes . . .
S4 C58 C53 120.9(14) yes . . .
S4 C58 C57 117.6(17) yes . . .
C53 C58 C57 121.5(15) yes . . .
S4 C59 C60 118.6(17) yes . . .
S4 C59 C64 121.2(11) yes . . .
C60 C59 C64 120.0(18) yes . . .
C59 C60 C61 121(2) yes . . .
C60 C61 C62 119.1(14) yes . . .
C60 C61 C77 119.0(18) yes . . .
C62 C61 C77 121.8(19) yes . . .
C61 C62 C63 122.9(19) yes . . .
N3 C63 C62 121.1(19) yes . . .
N3 C63 C64 119.3(14) yes . . .
C62 C63 C64 119(2) yes . . .
N4 C64 C59 124.8(18) yes . . .
N4 C64 C63 118.0(19) yes . . .
C59 C64 C63 117.2(14) yes . . .
C44 C65 C66 107(2) yes . . .
C44 C65 C67 109(2) yes . . .
C44 C65 C68 107.2(18) yes . . .
C66 C65 C67 111(2) yes . . .
C66 C65 C68 107(3) yes . . .
C67 C65 C68 114(2) yes . . .
C49 C69 C70 107.5(17) yes . . .
C49 C69 C71 113.3(16) yes . . .
C49 C69 C72 107.9(13) yes . . .
C70 C69 C71 110.6(14) yes . . .
C70 C69 C72 107.9(15) yes . . .
C71 C69 C72 109.6(18) yes . . .
C56 C73 C74 114.4(18) yes . . .
C56 C73 C75 108(2) yes . . .
C56 C73 C76 107(3) yes . . .
C74 C73 C75 108(3) yes . . .
C74 C73 C76 106(3) yes . . .
C75 C73 C76 112(2) yes . . .
C61 C77 C78 111.1(16) yes . . .
C61 C77 C79 106.4(16) yes . . .
C61 C77 C80 110.5(19) yes . . .
C78 C77 C79 108.4(19) yes . . .
C78 C77 C80 110.5(18) yes . . .
C79 C77 C80 109.7(18) yes . . .
C81 C82 C83 110(2) yes . . .
C82 C83 C84 114.4(18) yes . . .
C83 C84 C85 108.7(18) yes . . .
C86 C87 C88 99(3) yes . . .
C87 C88 C89 111(4) yes . . .
C88 C89 C90 118(3) yes . . .
C89 C90 C91 121(3) yes . . .
C53 N4 H22 118.552 no . . .
C64 N4 H22 118.553 no . . .
C1 C2 H84 119.727 no . . .
C3 C2 H84 119.724 no . . .
C2 C3 H132 119.221 no . . .
C4 C3 H132 119.199 no . . .
C4 C5 H119 120.211 no . . .
C6 C5 H119 120.211 no . . .
C7 C8 H89 119.873 no . . .
C9 C8 H89 119.866 no . . .
C9 C10 H62 119.450 no . . .
C11 C10 H62 119.437 no . . .
C13 C14 H41 118.537 no . . .
C15 C14 H41 118.557 no . . .
C14 C15 H61 120.055 no . . .
C16 C15 H61 120.050 no . . .
C16 C17 H53 120.074 no . . .
C18 C17 H53 120.069 no . . .
C19 C20 H88 118.382 no . . .
C21 C20 H88 118.386 no . . .
C21 C22 H105 118.409 no . . .
C23 C22 H105 118.396 no . . .
C22 C23 H80 120.671 no . . .
C24 C23 H80 120.671 no . . .
C41 C42 H68 117.966 no . . .
C43 C42 H68 117.965 no . . .
C42 C43 H112 120.215 no . . .
C44 C43 H112 120.199 no . . .
C44 C45 H44 119.842 no . . .
C46 C45 H44 119.848 no . . .
C47 C48 H52 118.539 no . . .
C49 C48 H52 118.529 no . . .
C49 C50 H37 116.714 no . . .
C51 C50 H37 116.714 no . . .
C50 C51 H83 121.944 no . . .
C52 C51 H83 121.931 no . . .
C53 C54 H43 118.733 no . . .
C55 C54 H43 118.732 no . . .
C54 C55 H49 119.339 no . . .
C56 C55 H49 119.319 no . . .
C56 C57 H102 120.400 no . . .
C58 C57 H102 120.408 no . . .
C59 C60 H64 119.526 no . . .
C61 C60 H64 119.521 no . . .
C61 C62 H42 118.568 no . . .
C63 C62 H42 118.575 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Sb1 Cl1 2.373(6) yes . .
Sb1 Cl2 2.358(5) yes . .
Sb1 Cl3 2.371(6) yes . .
Sb1 Cl4 2.314(8) yes . .
Sb1 Cl5 2.384(7) yes . .
Sb1 Cl6 2.345(6) yes . .
Sb2 Cl7 2.362(7) yes . .
Sb2 Cl8 2.356(6) yes . .
Sb2 Cl9 2.366(7) yes . .
Sb2 Cl10 2.370(6) yes . .
Sb2 Cl11 2.362(6) yes . .
Sb2 Cl12 2.364(6) yes . .
Sb3 Cl13 2.344(6) yes . .
Sb3 Cl14 2.352(6) yes . .
Sb3 Cl15 2.353(7) yes . .
Sb3 Cl16 2.358(8) yes . .
Sb3 Cl17 2.331(6) yes . .
Sb3 Cl18 2.356(8) yes . .
Sb4 Cl19 2.346(5) yes . .
Sb4 Cl20 2.360(5) yes . .
Sb4 Cl21 2.357(5) yes . .
Sb4 Cl22 2.367(8) yes . .
Sb4 Cl23 2.378(8) yes . .
Sb4 Cl24 2.351(6) yes . .
S1 C18 1.74(2) yes . .
S1 C19 1.65(2) yes . .
S2 C6 1.700(17) yes . .
S2 C7 1.69(3) yes . .
S3 C46 1.71(2) yes . .
S3 C47 1.71(2) yes . .
S4 C58 1.684(17) yes . .
S4 C59 1.68(2) yes . .
N1 C11 1.45(3) yes . .
N1 C13 1.37(2) yes . .
N1 C24 1.40(2) yes . .
N2 C1 1.35(3) yes . .
N2 C12 1.342(19) yes . .
N3 C41 1.38(3) yes . .
N3 C52 1.42(3) yes . .
N3 C63 1.43(3) yes . .
N4 C53 1.30(3) yes . .
N4 C64 1.350(19) yes . .
C1 C2 1.44(2) yes . .
C1 C6 1.39(3) yes . .
C2 C3 1.31(3) yes . .
C3 C4 1.43(4) yes . .
C4 C5 1.37(3) yes . .
C4 C25 1.53(4) yes . .
C5 C6 1.40(3) yes . .
C7 C8 1.39(2) yes . .
C7 C12 1.44(3) yes . .
C8 C9 1.38(3) yes . .
C9 C10 1.44(3) yes . .
C9 C29 1.58(2) yes . .
C10 C11 1.35(2) yes . .
C11 C12 1.41(3) yes . .
C13 C14 1.40(3) yes . .
C13 C18 1.38(3) yes . .
C14 C15 1.38(3) yes . .
C15 C16 1.41(3) yes . .
C16 C17 1.40(3) yes . .
C16 C33 1.55(3) yes . .
C17 C18 1.36(3) yes . .
C19 C20 1.43(3) yes . .
C19 C24 1.46(3) yes . .
C20 C21 1.33(3) yes . .
C21 C22 1.36(3) yes . .
C21 C37 1.59(3) yes . .
C22 C23 1.38(3) yes . .
C23 C24 1.36(3) yes . .
C25 C26 1.51(5) yes . .
C25 C27 1.51(5) yes . .
C25 C28 1.56(5) yes . .
C29 C30 1.59(7) yes . .
C29 C31 1.52(5) yes . .
C29 C32 1.64(6) yes . .
C33 C34 1.54(3) yes . .
C33 C35 1.56(4) yes . .
C33 C36 1.57(3) yes . .
C37 C38 1.55(3) yes . .
C37 C39 1.54(4) yes . .
C37 C40 1.52(4) yes . .
C41 C42 1.35(3) yes . .
C41 C46 1.39(3) yes . .
C42 C43 1.34(3) yes . .
C43 C44 1.37(4) yes . .
C44 C45 1.36(3) yes . .
C44 C65 1.61(3) yes . .
C45 C46 1.42(3) yes . .
C47 C48 1.43(3) yes . .
C47 C52 1.39(3) yes . .
C48 C49 1.34(3) yes . .
C49 C50 1.39(3) yes . .
C49 C69 1.52(3) yes . .
C50 C51 1.38(3) yes . .
C51 C52 1.35(3) yes . .
C53 C54 1.39(2) yes . .
C53 C58 1.46(3) yes . .
C54 C55 1.32(3) yes . .
C55 C56 1.41(3) yes . .
C56 C57 1.40(2) yes . .
C56 C73 1.55(4) yes . .
C57 C58 1.36(3) yes . .
C59 C60 1.40(2) yes . .
C59 C64 1.44(3) yes . .
C60 C61 1.36(3) yes . .
C61 C62 1.39(3) yes . .
C61 C77 1.55(2) yes . .
C62 C63 1.37(2) yes . .
C63 C64 1.42(3) yes . .
C65 C66 1.61(5) yes . .
C65 C67 1.61(5) yes . .
C65 C68 1.48(3) yes . .
C69 C70 1.56(3) yes . .
C69 C71 1.52(3) yes . .
C69 C72 1.56(2) yes . .
C73 C74 1.60(5) yes . .
C73 C75 1.62(4) yes . .
C73 C76 1.59(5) yes . .
C77 C78 1.58(3) yes . .
C77 C79 1.50(3) yes . .
C77 C80 1.55(4) yes . .
C81 C82 1.48(4) yes . .
C82 C83 1.44(3) yes . .
C83 C84 1.41(3) yes . .
C84 C85 1.53(4) yes . .
C86 C87 1.62(4) yes . .
C87 C88 1.60(7) yes . .
C88 C89 1.53(6) yes . .
C89 C90 1.23(4) yes . .
C90 C91 1.52(4) yes . .
N4 H22 0.880 no . .
C2 H84 0.950 no . .
C3 H132 0.950 no . .
C5 H119 0.950 no . .
C8 H89 0.950 no . .
C10 H62 0.950 no . .
C14 H41 0.950 no . .
C15 H61 0.950 no . .
C17 H53 0.950 no . .
C20 H88 0.950 no . .
C22 H105 0.950 no . .
C23 H80 0.950 no . .
C42 H68 0.950 no . .
C43 H112 0.950 no . .
C45 H44 0.950 no . .
C48 H52 0.950 no . .
C50 H37 0.950 no . .
C51 H83 0.950 no . .
C54 H43 0.950 no . .
C55 H49 0.950 no . .
C57 H102 0.950 no . .
C60 H64 0.950 no . .
C62 H42 0.950 no . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
S1 N1 3.098(18) no . .
S2 N2 3.077(18) no . .
S3 N3 3.091(19) no . .
S4 N4 3.101(18) no . .
N1 N2 2.74(2) no . .
N2 C3 3.60(2) no . .
N2 C13 3.16(3) no . .
N2 C14 3.15(3) no . .
N2 C24 3.49(3) no . .
N3 N4 2.76(2) no . .
N4 C41 3.44(3) no . .
N4 C51 3.23(3) no . .
N4 C52 3.21(3) no . .
N4 C55 3.54(2) no . .
C1 C4 2.80(3) no . .
C1 C7 2.91(2) no . .
C2 C5 2.78(3) no . .
C3 C6 2.75(2) no . .
C3 C26 3.03(4) no . .
C3 C27 3.07(4) no . .
C5 C26 3.51(3) no . .
C5 C27 3.58(3) no . .
C5 C28 2.85(4) no . .
C6 C12 2.87(3) no . .
C7 C10 2.77(3) no . .
C8 C11 2.79(3) no . .
C8 C31 2.90(3) no . .
C8 C32 3.03(5) no . .
C9 C12 2.84(2) no . .
C10 C13 3.36(3) no . .
C10 C23 3.21(3) no . .
C10 C24 3.14(3) no . .
C10 C30 2.96(5) no . .
C10 C32 3.53(5) no . .
C11 C14 2.75(3) no . .
C11 C23 2.77(3) no . .
C12 C13 3.16(3) no . .
C12 C14 3.15(3) no . .
C12 C23 3.42(3) no . .
C12 C24 3.32(3) no . .
C13 C16 2.84(3) no . .
C13 C19 2.89(3) no . .
C14 C17 2.75(3) no . .
C15 C18 2.74(3) no . .
C15 C34 3.11(2) no . .
C15 C36 3.02(3) no . .
C17 C34 3.52(3) no . .
C17 C35 2.88(3) no . .
C18 C24 2.95(3) no . .
C19 C22 2.77(3) no . .
C20 C23 2.76(3) no . .
C20 C38 3.50(3) no . .
C20 C39 3.55(4) no . .
C20 C40 2.85(3) no . .
C21 C24 2.78(3) no . .
C22 C38 3.07(4) no . .
C22 C39 3.02(4) no . .
C41 C44 2.77(3) no . .
C41 C47 2.92(3) no . .
C41 C62 3.16(3) no . .
C41 C64 3.29(3) no . .
C42 C45 2.70(4) no . .
C42 C62 3.25(3) no . .
C42 C63 2.73(3) no . .
C42 C64 3.43(3) no . .
C43 C46 2.75(3) no . .
C43 C67 3.04(4) no . .
C43 C68 3.12(4) no . .
C45 C66 2.84(4) no . .
C45 C68 3.47(3) no . .
C46 C52 2.92(3) no . .
C47 C50 2.70(3) no . .
C48 C51 2.77(3) no . .
C48 C70 3.49(3) no . .
C48 C71 2.87(3) no . .
C49 C52 2.81(3) no . .
C50 C70 3.11(3) no . .
C50 C72 2.99(3) no . .
C51 C62 3.58(3) no . .
C51 C63 2.75(3) no . .
C51 C64 3.18(3) no . .
C52 C62 3.39(3) no . .
C52 C64 3.21(3) no . .
C53 C56 2.80(3) no . .
C53 C59 2.88(2) no . .
C53 C63 3.60(3) no . .
C54 C57 2.78(3) no . .
C54 C64 3.59(2) no . .
C55 C58 2.75(2) no . .
C55 C75 3.11(4) no . .
C55 C76 3.07(4) no . .
C57 C74 2.93(4) no . .
C58 C64 2.88(3) no . .
C59 C62 2.76(3) no . .
C60 C63 2.79(3) no . .
C60 C79 3.26(3) no . .
C60 C80 2.83(3) no . .
C61 C64 2.82(2) no . .
C62 C78 2.94(2) no . .
C62 C79 3.28(3) no . .
Cl1 N3 3.474(15) no . 1_445
Cl1 C52 3.555(17) no . 1_445
Cl1 C62 3.55(2) no . 1_445
Cl2 C19 3.56(2) no . .
Cl2 C24 3.572(16) no . .
Cl3 Cl21 3.479(8) no . 1_445
Cl3 C51 3.499(16) no . 1_445
Cl4 C17 3.366(17) no . .
Cl4 C18 3.498(16) no . .
Cl7 C42 3.58(2) no . 2_757
Cl8 N4 3.551(17) no . 2_757
Cl8 C59 3.54(2) no . 2_757
Cl8 C64 3.50(2) no . 2_757
Cl10 C23 3.54(2) no . .
Cl11 N2 3.530(18) no . .
Cl11 C12 3.53(2) no . .
Cl11 C23 3.56(3) no . .
Cl13 Cl19 3.425(7) no . 2_756
Cl13 C10 3.55(2) no . .
Cl13 C14 3.588(15) no . .
Cl13 C54 3.585(19) no . .
Cl14 C41 3.504(17) no . .
Cl14 C46 3.284(17) no . .
Cl17 C15 3.47(2) no . .
Cl17 C35 3.59(3) no . 2_656
Cl17 C36 3.50(3) no . 2_656
Cl19 Cl13 3.425(7) no . 2_756
Cl20 C1 3.29(2) no . 2_756
Cl20 C2 3.29(2) no . 2_756
Cl20 C15 3.57(2) no . 2_756
Cl21 Cl3 3.479(8) no . 1_665
Cl21 C51 3.58(2) no . .
Cl23 S4 3.571(8) no . .
Cl24 N4 3.443(15) no . .
Cl24 C50 3.60(2) no . .
Cl24 C51 3.51(2) no . .
Cl24 C53 3.17(2) no . .
Cl24 C54 3.41(2) no . .
Cl24 C58 3.52(2) no . .
Cl24 C76 3.47(3) no . 2_756
S2 C89 3.15(3) no . 2_546
S4 Cl23 3.571(8) no . .
N2 Cl11 3.530(18) no . .
N3 Cl1 3.474(15) no . 1_665
N4 Cl8 3.551(17) no . 2_757
N4 Cl24 3.443(15) no . .
C1 Cl20 3.29(2) no . 2_756
C2 Cl20 3.29(2) no . 2_756
C2 C79 3.56(3) no . 1_445
C3 C79 3.56(3) no . 1_445
C5 C87 3.56(5) no . 2_546
C5 C89 3.11(4) no . 2_546
C6 C89 3.59(4) no . 2_546
C10 Cl13 3.55(2) no . .
C12 Cl11 3.53(2) no . .
C14 Cl13 3.588(15) no . .
C15 Cl17 3.47(2) no . .
C15 Cl20 3.57(2) no . 2_756
C17 Cl4 3.366(17) no . .
C18 Cl4 3.498(16) no . .
C19 Cl2 3.56(2) no . .
C19 C38 3.42(3) no . 2_657
C20 C38 3.53(3) no . 2_657
C23 Cl10 3.54(2) no . .
C23 Cl11 3.56(3) no . .
C24 Cl2 3.572(16) no . .
C31 C31 3.40(5) no . 2_757
C32 C54 3.58(5) no . .
C35 Cl17 3.59(3) no . 2_656
C36 Cl17 3.50(3) no . 2_656
C38 C19 3.42(3) no . 2_657
C38 C20 3.53(3) no . 2_657
C41 Cl14 3.504(17) no . .
C42 Cl7 3.58(2) no . 2_757
C46 Cl14 3.284(17) no . .
C50 Cl24 3.60(2) no . .
C51 Cl3 3.499(16) no . 1_665
C51 Cl21 3.58(2) no . .
C51 Cl24 3.51(2) no . .
C52 Cl1 3.555(17) no . 1_665
C53 Cl24 3.17(2) no . .
C54 Cl13 3.585(19) no . .
C54 Cl24 3.41(2) no . .
C54 C32 3.58(5) no . .
C57 C83 3.31(3) no . 2_656
C58 Cl24 3.52(2) no . .
C59 Cl8 3.54(2) no . 2_757
C62 Cl1 3.55(2) no . 1_665
C64 Cl8 3.50(2) no . 2_757
C76 Cl24 3.47(3) no . 2_756
C79 C2 3.56(3) no . 1_665
C79 C3 3.56(3) no . 1_665
C80 C86 3.57(3) no . 2_656
C83 C57 3.31(3) no . 2_656
C86 C80 3.57(3) no . 2_656
C87 C5 3.56(5) no . 2_546
C89 S2 3.15(3) no . 2_546
C89 C5 3.11(4) no . 2_546
C89 C6 3.59(4) no . 2_546
S1 H53 2.6389 no . .
S1 H88 2.7520 no . .
S2 H89 2.7371 no . .
S2 H119 2.7029 no . .
S3 H44 2.7134 no . .
S3 H52 2.7264 no . .
S4 H64 2.7490 no . .
S4 H102 2.7066 no . .
N1 H41 2.5734 no . .
N1 H62 2.5780 no . .
N1 H80 2.5791 no . .
N2 H41 2.8478 no . .
N2 H80 3.4397 no . .
N2 H84 2.5843 no . .
N3 H22 2.3734 no . .
N3 H42 2.5939 no . .
N3 H68 2.5650 no . .
N3 H83 2.5687 no . .
N4 H43 2.4943 no . .
N4 H68 3.4640 no . .
N4 H83 2.9266 no . .
C1 H119 3.2809 no . .
C1 H132 3.2534 no . .
C3 H119 3.2772 no . .
C4 H84 3.2525 no . .
C5 H132 3.2604 no . .
C6 H84 3.2784 no . .
C7 H41 3.4814 no . .
C8 H62 3.2725 no . .
C9 H80 3.5015 no . .
C10 H41 3.1812 no . .
C10 H80 2.7422 no . .
C10 H89 3.2840 no . .
C11 H41 2.3823 no . .
C11 H80 2.4211 no . .
C12 H41 2.6039 no . .
C12 H62 3.2636 no . .
C12 H80 2.8918 no . .
C12 H89 3.3236 no . .
C13 H53 3.2724 no . .
C13 H61 3.2945 no . .
C13 H62 3.4403 no . .
C15 H53 3.2703 no . .
C16 H41 3.2641 no . .
C17 H61 3.2701 no . .
C18 H41 3.2096 no . .
C19 H80 3.3145 no . .
C20 H105 3.1696 no . .
C21 H80 3.2653 no . .
C22 H88 3.1732 no . .
C23 H62 3.2839 no . .
C24 H62 3.1160 no . .
C24 H88 3.2954 no . .
C24 H105 3.2082 no . .
C25 H119 2.6954 no . .
C25 H132 2.6928 no . .
C26 H132 2.8429 no . .
C27 H132 2.9580 no . .
C28 H119 2.4547 no . .
C29 H62 2.7323 no . .
C29 H89 2.7374 no . .
C30 H62 2.6996 no . .
C31 H89 2.5832 no . .
C32 H89 2.9425 no . .
C33 H53 2.7425 no . .
C33 H61 2.7114 no . .
C34 H61 3.0509 no . .
C35 H53 2.4974 no . .
C36 H61 2.8126 no . .
C37 H88 2.6321 no . .
C37 H105 2.6894 no . .
C38 H105 2.9335 no . .
C39 H105 2.8150 no . .
C40 H88 2.4053 no . .
C41 H22 2.9457 no . .
C41 H42 3.1747 no . .
C41 H44 3.2737 no . .
C41 H112 3.2216 no . .
C42 H22 3.4602 no . .
C42 H42 3.3574 no . .
C43 H44 3.2143 no . .
C44 H68 3.1849 no . .
C45 H112 3.2145 no . .
C46 H68 3.2011 no . .
C47 H22 3.5793 no . .
C47 H83 3.2608 no . .
C48 H37 3.1528 no . .
C49 H83 3.3287 no . .
C50 H52 3.1714 no . .
C51 H22 2.9731 no . .
C52 H22 2.6985 no . .
C52 H37 3.1654 no . .
C52 H42 3.4636 no . .
C52 H52 3.2627 no . .
C53 H49 3.2316 no . .
C53 H102 3.3203 no . .
C54 H22 2.4320 no . .
C55 H102 3.2874 no . .
C56 H43 3.2337 no . .
C57 H49 3.2791 no . .
C58 H22 3.2288 no . .
C58 H43 3.2846 no . .
C59 H22 3.2491 no . .
C59 H83 3.4973 no . .
C60 H42 3.2192 no . .
C61 H68 3.4715 no . .
C62 H64 3.2290 no . .
C62 H68 2.7181 no . .
C62 H83 3.1233 no . .
C63 H22 2.4865 no . .
C63 H68 2.3543 no . .
C63 H83 2.4023 no . .
C64 H42 3.2633 no . .
C64 H64 3.3145 no . .
C64 H68 2.9108 no . .
C64 H83 2.6324 no . .
C65 H44 2.7329 no . .
C65 H112 2.6845 no . .
C66 H44 2.4047 no . .
C67 H112 2.7882 no . .
C68 H112 3.0519 no . .
C69 H37 2.6783 no . .
C69 H52 2.6622 no . .
C70 H37 3.0003 no . .
C71 H52 2.4773 no . .
C72 H37 2.7252 no . .
C73 H49 2.7028 no . .
C73 H102 2.7167 no . .
C74 H102 2.5290 no . .
C75 H49 2.9434 no . .
C76 H49 2.9186 no . .
C77 H42 2.7082 no . .
C77 H64 2.6324 no . .
C78 H42 2.6009 no . .
C79 H42 3.3082 no . .
C79 H64 3.3382 no . .
C80 H64 2.4301 no . .
H22 H43 2.2569 no . .
H22 H68 3.4163 no . .
H22 H83 2.9404 no . .
H37 H83 2.3115 no . .
H41 H61 2.3128 no . .
H42 H68 3.0078 no . .
H42 H83 3.5114 no . .
H43 H49 2.2420 no . .
H62 H80 3.0189 no . .
H68 H112 2.2598 no . .
H80 H105 2.3200 no . .
H84 H132 2.2483 no . .
Cl1 H42 2.7271 no . 1_445
Cl2 H84 3.2606 no . .
Cl3 H42 3.5410 no . 1_445
Cl3 H83 3.2735 no . 1_445
Cl3 H84 2.9496 no . .
Cl3 H132 3.3447 no . .
Cl4 H53 3.4382 no . .
Cl4 H84 3.4017 no . .
Cl5 H88 3.3171 no . .
Cl7 H68 2.8464 no . 2_757
Cl7 H112 3.1625 no . 2_757
Cl8 H68 3.1753 no . 2_757
Cl9 H112 3.1786 no . 2_757
Cl10 H80 2.8261 no . .
Cl10 H105 3.1723 no . .
Cl11 H80 2.9500 no . .
Cl12 H64 3.4949 no . 2_757
Cl12 H105 3.2485 no . .
Cl13 H41 3.1117 no . .
Cl13 H43 2.8915 no . .
Cl13 H49 3.1631 no . .
Cl13 H62 3.5266 no . .
Cl14 H22 3.0984 no . .
Cl14 H43 3.1534 no . .
Cl15 H43 3.0097 no . .
Cl17 H61 3.5761 no . .
Cl18 H62 3.0653 no . .
Cl19 H41 2.9973 no . 2_756
Cl19 H49 3.2625 no . 2_756
Cl19 H61 3.1037 no . 2_756
Cl20 H41 3.5035 no . 2_756
Cl20 H61 3.1766 no . 2_756
Cl20 H84 3.5649 no . 2_756
Cl21 H37 3.2667 no . .
Cl21 H83 2.8428 no . .
Cl21 H132 3.1867 no . 1_665
Cl22 H37 3.0394 no . .
Cl22 H119 3.4575 no . 2_756
Cl23 H61 3.1263 no . 2_756
Cl24 H37 3.2583 no . .
Cl24 H83 3.1356 no . .
C27 H132 3.4482 no . 2_646
C32 H43 3.5835 no . .
C68 H44 3.5623 no . 2_767
C79 H132 3.5933 no . 1_665
C82 H102 3.5722 no . 2_656
C83 H102 2.6058 no . 2_656
C84 H102 3.3379 no . 2_656
C85 H102 3.2152 no . 2_656
C87 H119 3.3459 no . 2_546
C88 H119 3.0284 no . 2_546
C89 H119 2.3479 no . 2_546
C90 H119 3.0662 no . 2_546
C91 H119 3.5124 no . 2_546
H22 Cl14 3.0984 no . .
H37 Cl21 3.2667 no . .
H37 Cl22 3.0394 no . .
H37 Cl24 3.2583 no . .
H41 Cl13 3.1117 no . .
H41 Cl19 2.9973 no . 2_756
H41 Cl20 3.5035 no . 2_756
H42 Cl1 2.7271 no . 1_665
H42 Cl3 3.5410 no . 1_665
H43 Cl13 2.8915 no . .
H43 Cl14 3.1534 no . .
H43 Cl15 3.0097 no . .
H43 C32 3.5835 no . .
H44 C68 3.5623 no . 2_767
H49 Cl13 3.1631 no . .
H49 Cl19 3.2625 no . 2_756
H53 Cl4 3.4382 no . .
H61 Cl17 3.5761 no . .
H61 Cl19 3.1037 no . 2_756
H61 Cl20 3.1766 no . 2_756
H61 Cl23 3.1263 no . 2_756
H62 Cl13 3.5266 no . .
H62 Cl18 3.0653 no . .
H64 Cl12 3.4949 no . 2_757
H68 Cl7 2.8464 no . 2_757
H68 Cl8 3.1753 no . 2_757
H80 Cl10 2.8261 no . .
H80 Cl11 2.9500 no . .
H83 Cl3 3.2735 no . 1_665
H83 Cl21 2.8428 no . .
H83 Cl24 3.1356 no . .
H84 Cl2 3.2606 no . .
H84 Cl3 2.9496 no . .
H84 Cl4 3.4017 no . .
H84 Cl20 3.5649 no . 2_756
H88 Cl5 3.3171 no . .
H102 C82 3.5722 no . 2_656
H102 C83 2.6058 no . 2_656
H102 C84 3.3379 no . 2_656
H102 C85 3.2152 no . 2_656
H105 Cl10 3.1723 no . .
H105 Cl12 3.2485 no . .
H112 Cl7 3.1625 no . 2_757
H112 Cl9 3.1786 no . 2_757
H119 Cl22 3.4575 no . 2_756
H119 C87 3.3459 no . 2_546
H119 C88 3.0284 no . 2_546
H119 C89 2.3479 no . 2_546
H119 C90 3.0662 no . 2_546
H119 C91 3.5124 no . 2_546
H132 Cl3 3.3447 no . .
H132 Cl21 3.1867 no . 1_445
H132 C27 3.4482 no . 2_646
H132 C79 3.5933 no . 1_445
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N4 H22 N3 . . . 2.76(2) 0.880 2.373 106.7 no
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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C18 S1 C19 C20 -170.4(12) no . . . .
C18 S1 C19 C24 6.8(16) no . . . .
C19 S1 C18 C13 -9.2(15) no . . . .
C19 S1 C18 C17 167.5(11) no . . . .
C6 S2 C7 C8 179.4(16) no . . . .
C6 S2 C7 C12 -0(2) no . . . .
C7 S2 C6 C1 -4(2) no . . . .
C7 S2 C6 C5 175.0(15) no . . . .
C46 S3 C47 C48 173.0(10) no . . . .
C46 S3 C47 C52 -10.2(15) no . . . .
C47 S3 C46 C41 6.6(14) no . . . .
C47 S3 C46 C45 -170.3(10) no . . . .
C58 S4 C59 C60 178.7(13) no . . . .
C58 S4 C59 C64 4.7(16) no . . . .
C59 S4 C58 C53 -6.5(17) no . . . .
C59 S4 C58 C57 173.7(14) no . . . .
C11 N1 C13 C14 8(2) no . . . .
C11 N1 C13 C18 -176.1(14) no . . . .
C13 N1 C11 C10 107.7(18) no . . . .
C13 N1 C11 C12 -81(2) no . . . .
C11 N1 C24 C19 173.7(13) no . . . .
C11 N1 C24 C23 -8(2) no . . . .
C24 N1 C11 C10 -75(2) no . . . .
C24 N1 C11 C12 96.2(18) no . . . .
C13 N1 C24 C19 -9(2) no . . . .
C13 N1 C24 C23 169.1(14) no . . . .
C24 N1 C13 C14 -168.6(14) no . . . .
C24 N1 C13 C18 7(3) no . . . .
C1 N2 C12 C7 -3(3) no . . . .
C1 N2 C12 C11 174.2(16) no . . . .
C12 N2 C1 C2 -178.0(16) no . . . .
C12 N2 C1 C6 -2(3) no . . . .
C41 N3 C52 C47 9(2) no . . . .
C41 N3 C52 C51 -169.9(15) no . . . .
C52 N3 C41 C42 171.0(14) no . . . .
C52 N3 C41 C46 -12(2) no . . . .
C41 N3 C63 C62 -83(2) no . . . .
C41 N3 C63 C64 96.0(18) no . . . .
C63 N3 C41 C42 -3(2) no . . . .
C63 N3 C41 C46 173.8(13) no . . . .
C52 N3 C63 C62 103.1(18) no . . . .
C52 N3 C63 C64 -78(2) no . . . .
C63 N3 C52 C47 -177.6(13) no . . . .
C63 N3 C52 C51 4(2) no . . . .
C53 N4 C64 C59 -4(3) no . . . .
C53 N4 C64 C63 176.1(17) no . . . .
C64 N4 C53 C54 -177.8(16) no . . . .
C64 N4 C53 C58 2(3) no . . . .
N2 C1 C2 C3 176.5(17) no . . . .
N2 C1 C6 S2 5(3) no . . . .
N2 C1 C6 C5 -173.4(18) no . . . .
C2 C1 C6 S2 -178.4(17) no . . . .
C2 C1 C6 C5 3(3) no . . . .
C6 C1 C2 C3 0(3) no . . . .
C1 C2 C3 C4 -6(3) no . . . .
C2 C3 C4 C5 9(4) no . . . .
C2 C3 C4 C25 -174(2) no . . . .
C3 C4 C5 C6 -6(4) no . . . .
C3 C4 C25 C26 -60(3) no . . . .
C3 C4 C25 C27 61(3) no . . . .
C3 C4 C25 C28 -180(2) no . . . .
C5 C4 C25 C26 117(3) no . . . .
C5 C4 C25 C27 -122(3) no . . . .
C5 C4 C25 C28 -2(4) no . . . .
C25 C4 C5 C6 177(2) no . . . .
C4 C5 C6 S2 -179(2) no . . . .
C4 C5 C6 C1 -0(4) no . . . .
S2 C7 C8 C9 175.7(14) no . . . .
S2 C7 C12 N2 4(3) no . . . .
S2 C7 C12 C11 -173.6(13) no . . . .
C8 C7 C12 N2 -176.0(18) no . . . .
C8 C7 C12 C11 7(3) no . . . .
C12 C7 C8 C9 -4(3) no . . . .
C7 C8 C9 C10 1(3) no . . . .
C7 C8 C9 C29 179.0(17) no . . . .
C8 C9 C10 C11 -1(3) no . . . .
C8 C9 C29 C30 -133(2) no . . . .
C8 C9 C29 C31 -28(3) no . . . .
C8 C9 C29 C32 67(2) no . . . .
C10 C9 C29 C30 45(3) no . . . .
C10 C9 C29 C31 150.0(18) no . . . .
C10 C9 C29 C32 -115.1(19) no . . . .
C29 C9 C10 C11 -178.4(17) no . . . .
C9 C10 C11 N1 174.0(16) no . . . .
C9 C10 C11 C12 3(3) no . . . .
N1 C11 C12 N2 5(3) no . . . .
N1 C11 C12 C7 -177.1(14) no . . . .
C10 C11 C12 N2 176.6(17) no . . . .
C10 C11 C12 C7 -6(3) no . . . .
N1 C13 C14 C15 173.3(14) no . . . .
N1 C13 C18 S1 4(2) no . . . .
N1 C13 C18 C17 -172.7(14) no . . . .
C14 C13 C18 S1 179.4(13) no . . . .
C14 C13 C18 C17 3(2) no . . . .
C18 C13 C14 C15 -3(2) no . . . .
C13 C14 C15 C16 0(3) no . . . .
C14 C15 C16 C17 2(3) no . . . .
C14 C15 C16 C33 -171.3(15) no . . . .
C15 C16 C17 C18 -1(2) no . . . .
C15 C16 C33 C34 64(2) no . . . .
C15 C16 C33 C35 -173.2(16) no . . . .
C15 C16 C33 C36 -58(2) no . . . .
C17 C16 C33 C34 -108(2) no . . . .
C17 C16 C33 C35 14(3) no . . . .
C17 C16 C33 C36 129.1(18) no . . . .
C33 C16 C17 C18 171.5(16) no . . . .
C16 C17 C18 S1 -177.7(13) no . . . .
C16 C17 C18 C13 -1(3) no . . . .
S1 C19 C20 C21 -178.9(11) no . . . .
S1 C19 C24 N1 1(2) no . . . .
S1 C19 C24 C23 -177.2(11) no . . . .
C20 C19 C24 N1 178.5(13) no . . . .
C20 C19 C24 C23 0(2) no . . . .
C24 C19 C20 C21 4(2) no . . . .
C19 C20 C21 C22 -5(3) no . . . .
C19 C20 C21 C37 177.8(14) no . . . .
C20 C21 C22 C23 2(3) no . . . .
C20 C21 C37 C38 -117.3(18) no . . . .
C20 C21 C37 C39 122.4(19) no . . . .
C20 C21 C37 C40 -0(2) no . . . .
C22 C21 C37 C38 65(2) no . . . .
C22 C21 C37 C39 -55(2) no . . . .
C22 C21 C37 C40 -177.9(15) no . . . .
C37 C21 C22 C23 179.6(14) no . . . .
C21 C22 C23 C24 1(3) no . . . .
C22 C23 C24 N1 179.2(14) no . . . .
C22 C23 C24 C19 -2(2) no . . . .
N3 C41 C42 C43 -178.6(15) no . . . .
N3 C41 C46 S3 3(2) no . . . .
N3 C41 C46 C45 179.9(13) no . . . .
C42 C41 C46 S3 179.9(14) no . . . .
C42 C41 C46 C45 -3(2) no . . . .
C46 C41 C42 C43 5(3) no . . . .
C41 C42 C43 C44 -5(3) no . . . .
C42 C43 C44 C45 3(3) no . . . .
C42 C43 C44 C65 -178.7(15) no . . . .
C43 C44 C45 C46 -2(2) no . . . .
C43 C44 C65 C66 -172.1(15) no . . . .
C43 C44 C65 C67 -51(2) no . . . .
C43 C44 C65 C68 73(3) no . . . .
C45 C44 C65 C66 6(2) no . . . .
C45 C44 C65 C67 126.4(18) no . . . .
C45 C44 C65 C68 -109(2) no . . . .
C65 C44 C45 C46 179.9(14) no . . . .
C44 C45 C46 S3 179.4(13) no . . . .
C44 C45 C46 C41 2(2) no . . . .
S3 C47 C48 C49 179.1(10) no . . . .
S3 C47 C52 N3 4(2) no . . . .
S3 C47 C52 C51 -177.3(11) no . . . .
C48 C47 C52 N3 -179.1(13) no . . . .
C48 C47 C52 C51 -1(2) no . . . .
C52 C47 C48 C49 2(2) no . . . .
C47 C48 C49 C50 -3(2) no . . . .
C47 C48 C49 C69 176.1(13) no . . . .
C48 C49 C50 C51 2(2) no . . . .
C48 C49 C69 C70 -112.7(17) no . . . .
C48 C49 C69 C71 10(2) no . . . .
C48 C49 C69 C72 131.2(15) no . . . .
C50 C49 C69 C70 65.9(18) no . . . .
C50 C49 C69 C71 -171.6(13) no . . . .
C50 C49 C69 C72 -50(2) no . . . .
C69 C49 C50 C51 -176.9(13) no . . . .
C49 C50 C51 C52 -0(2) no . . . .
C50 C51 C52 N3 178.4(13) no . . . .
C50 C51 C52 C47 -0(2) no . . . .
N4 C53 C54 C55 175.7(16) no . . . .
N4 C53 C58 S4 4(3) no . . . .
N4 C53 C58 C57 -176.3(18) no . . . .
C54 C53 C58 S4 -176.3(15) no . . . .
C54 C53 C58 C57 3(3) no . . . .
C58 C53 C54 C55 -4(3) no . . . .
C53 C54 C55 C56 2(3) no . . . .
C54 C55 C56 C57 2(3) no . . . .
C54 C55 C56 C73 -178.6(19) no . . . .
C55 C56 C57 C58 -2(3) no . . . .
C55 C56 C73 C74 178(2) no . . . .
C55 C56 C73 C75 -61(3) no . . . .
C55 C56 C73 C76 60(3) no . . . .
C57 C56 C73 C74 -2(4) no . . . .
C57 C56 C73 C75 119(2) no . . . .
C57 C56 C73 C76 -120(2) no . . . .
C73 C56 C57 C58 178(2) no . . . .
C56 C57 C58 S4 179.3(18) no . . . .
C56 C57 C58 C53 -0(3) no . . . .
S4 C59 C60 C61 177.6(13) no . . . .
S4 C59 C64 N4 -0(3) no . . . .
S4 C59 C64 C63 179.8(12) no . . . .
C60 C59 C64 N4 -174.0(17) no . . . .
C60 C59 C64 C63 6(3) no . . . .
C64 C59 C60 C61 -8(3) no . . . .
C59 C60 C61 C62 6(3) no . . . .
C59 C60 C61 C77 -177.4(16) no . . . .
C60 C61 C62 C63 -0(3) no . . . .
C60 C61 C77 C78 -148.3(18) no . . . .
C60 C61 C77 C79 94(2) no . . . .
C60 C61 C77 C80 -25(2) no . . . .
C62 C61 C77 C78 29(3) no . . . .
C62 C61 C77 C79 -89(2) no . . . .
C62 C61 C77 C80 151.8(17) no . . . .
C77 C61 C62 C63 -177.4(17) no . . . .
C61 C62 C63 N3 176.7(17) no . . . .
C61 C62 C63 C64 -2(3) no . . . .
N3 C63 C64 N4 0(3) no . . . .
N3 C63 C64 C59 -179.5(15) no . . . .
C62 C63 C64 N4 179.0(17) no . . . .
C62 C63 C64 C59 -1(3) no . . . .
C81 C82 C83 C84 178(2) no . . . .
C82 C83 C84 C85 -179(2) no . . . .
C86 C87 C88 C89 173(2) no . . . .
C87 C88 C89 C90 -168(2) no . . . .
C88 C89 C90 C91 -177(2) no . . . .
