#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/52/4505200.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_4505200
loop_
_publ_author_name
'Succaw, Gary L.'
'Weakley, Timothy J. R.'
'Han, Fusan'
'Doxsee, Kenneth M.'
_publ_section_title
;
 Crystal Engineering with Bis(thiourea) Derivatives†
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2288
_journal_paper_doi               10.1021/cg050162c
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C20 H34 N4 S2'
_chemical_formula_weight         394.64
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2001-07-25
_audit_creation_method           'by teXsan v1.7'
_cell_angle_alpha                86.298(8)
_cell_angle_beta                 80.032(8)
_cell_angle_gamma                68.092(8)
_cell_formula_units_Z            8
_cell_length_a                   13.1508(14)
_cell_length_b                   15.0540(13)
_cell_length_c                   25.211(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      13.9
_cell_volume                     4560.7(8)
_computing_cell_refinement       'CAD4/PC (Enraf-Nonius, 1993)'
_computing_data_collection       'CAD4/PC (Enraf-Nonius, 1993)'
_computing_data_reduction        'TEXSAN (Molecular Structure Corp., 1997)'
_computing_publication_material  'TEXSAN (Molecular Structure Corp., 1997)'
_computing_structure_refinement  'TEXSAN (Molecular Structure Corp., 1997)'
_computing_structure_solution    'TEXSAN (Molecular Structure Corp., 1997)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  'Nonius CAD-4 diffractometer'
_diffrn_measurement_method       ω
_diffrn_orient_matrix_UB_11      0.03601
_diffrn_orient_matrix_UB_12      -0.07099
_diffrn_orient_matrix_UB_13      0.00372
_diffrn_orient_matrix_UB_21      0.04923
_diffrn_orient_matrix_UB_22      -0.00271
_diffrn_orient_matrix_UB_23      -0.03534
_diffrn_orient_matrix_UB_31      0.05635
_diffrn_orient_matrix_UB_32      0.00888
_diffrn_orient_matrix_UB_33      0.01895
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_av_sigmaI/netI    0.110
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13354
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         23.0
_diffrn_reflns_theta_min         1.6
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712.00
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.90
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.66
_refine_ls_goodness_of_fit_ref   3.35
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     827
_refine_ls_number_reflns         12693
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.157
_refine_ls_R_factor_gt           0.093
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.0015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4Fₒ²/[σ²(I) + (0.020I)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.215
_refine_ls_wR_factor_ref         0.107
_reflns_number_gt                12693
_reflns_number_total             12694
_reflns_threshold_expression     I>1.00σ(I)
_cod_data_source_file            cg050162csi20050909_024735.cif
_cod_data_source_block           GS0701
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C20 H34 N4 S2 '
_cod_database_code               4505200
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'   -x,   -y,   -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_calc_flag
S(1) 0.60284(18) 1.09411(16) 0.55723(8) 0.0881(8) 1.000 Uani d
S(2) 0.89960(15) 0.55398(13) 0.72780(7) 0.0612(6) 1.000 Uani d
S(3) 0.56511(16) 0.92430(13) 0.76409(7) 0.0662(6) 1.000 Uani d
S(4) 0.8527(2) 0.57452(17) 0.49144(8) 0.0914(9) 1.000 Uani d
S(5) 0.62169(15) 0.47526(13) 0.78524(7) 0.0651(6) 1.000 Uani d
S(6) 0.71747(18) 0.39942(14) 1.01638(8) 0.0778(7) 1.000 Uani d
S(7) 0.89291(17) -0.07435(16) 0.94022(8) 0.0862(8) 1.000 Uani d
S(8) 0.92389(17) 0.09861(13) 0.73440(7) 0.0702(6) 1.000 Uani d
N(1) 0.4969(5) 1.0233(4) 0.6373(2) 0.065(2) 1.000 Uani d
N(2) 0.6775(5) 0.9861(4) 0.63986(19) 0.0539(18) 1.000 Uani d
N(3) 0.8954(5) 0.5815(4) 0.62176(19) 0.0528(18) 1.000 Uani d
N(4) 0.7685(5) 0.5216(4) 0.6689(2) 0.060(2) 1.000 Uani d
N(5) 0.7642(5) 0.7897(4) 0.7618(2) 0.066(2) 1.000 Uani d
N(6) 0.6338(4) 0.7366(4) 0.7472(2) 0.0524(18) 1.000 Uani d
N(7) 0.6626(5) 0.6841(5) 0.4651(3) 0.086(3) 1.000 Uani d
N(8) 0.7214(5) 0.7457(5) 0.5273(3) 0.079(3) 1.000 Uani d
N(9) 0.7632(5) 0.4875(4) 0.84320(19) 0.0569(19) 1.000 Uani d
N(10) 0.6368(5) 0.4282(4) 0.8894(2) 0.0553(18) 1.000 Uani d
N(11) 0.8541(5) 0.3099(4) 1.0848(3) 0.076(2) 1.000 Uani d
N(12) 0.8733(5) 0.2242(4) 1.0116(2) 0.0622(19) 1.000 Uani d
N(13) 0.9951(5) -0.0031(4) 0.8579(2) 0.0617(19) 1.000 Uani d
N(14) 0.8112(5) 0.0357(4) 0.8589(2) 0.0545(18) 1.000 Uani d
N(15) 0.8659(4) 0.2831(4) 0.7550(2) 0.0562(18) 1.000 Uani d
N(16) 0.7257(5) 0.2403(4) 0.7402(2) 0.076(2) 1.000 Uani d
C(1) 0.2750(9) 1.1047(8) 0.7032(6) 0.177(6) 1.000 Uani d
C(2) 0.3055(8) 1.0434(8) 0.6555(5) 0.129(5) 1.000 Uani d
C(3) 0.3946(7) 1.0584(6) 0.6147(4) 0.098(3) 1.000 Uani d
C(4) 0.5904(6) 1.0316(4) 0.6140(3) 0.056(2) 1.000 Uani d
C(5) 0.7926(6) 0.9765(5) 0.6211(3) 0.061(2) 1.000 Uani d
C(6) 0.8610(5) 0.8851(4) 0.5894(2) 0.045(2) 1.000 Uani d
C(7) 0.8901(5) 0.7956(5) 0.6145(2) 0.047(2) 1.000 Uani d
C(8) 0.9566(5) 0.7127(4) 0.5865(2) 0.045(2) 1.000 Uani d
C(9) 0.9946(5) 0.7200(4) 0.5317(2) 0.047(2) 1.000 Uani d
C(10) 0.9672(5) 0.8070(5) 0.5046(2) 0.045(2) 1.000 Uani d
C(11) 0.8998(5) 0.8882(4) 0.5349(3) 0.049(2) 1.000 Uani d
C(12) 1.0078(6) 0.8113(5) 0.4441(2) 0.061(2) 1.000 Uani d
C(13) 0.9648 0.9195 0.4217 0.067 0.600 Uiso d
C(13a) 1.0862 0.7126 0.4183 0.134 0.400 Uiso d
C(14) 0.9725 0.7489 0.4119 0.067 0.600 Uiso d
C(14a) 1.0396 0.8933 0.4282 0.115 0.400 Uiso d
C(15) 1.1402 0.7740 0.4343 0.063 0.600 Uiso d
C(15a) 0.8997 0.8194 0.4156 0.113 0.400 Uiso d
C(16) 0.9870(5) 0.6166(5) 0.6140(2) 0.054(2) 1.000 Uani d
C(17) 0.8511(6) 0.5527(4) 0.6681(2) 0.052(2) 1.000 Uani d
C(18) 0.7215(6) 0.5172(5) 0.6222(3) 0.069(3) 1.000 Uani d
C(19) 0.6377(8) 0.4743(7) 0.6353(4) 0.102(4) 1.000 Uani d
C(20) 0.5879(8) 0.4708(8) 0.5853(4) 0.134(5) 1.000 Uani d
C(21) 0.9806(14) 0.7551(11) 0.7916(8) 0.231(10) 1.000 Uani d
C(22) 0.9327(14) 0.8289(11) 0.7613(6) 0.171(7) 1.000 Uani d
C(23) 0.8065(7) 0.8598(7) 0.7770(4) 0.102(4) 1.000 Uani d
C(24) 0.6581(5) 0.8116(5) 0.7575(2) 0.049(2) 1.000 Uani d
C(25) 0.5249(5) 0.7418(4) 0.7395(3) 0.053(2) 1.000 Uani d
C(26) 0.5040(5) 0.7561(4) 0.6814(2) 0.045(2) 1.000 Uani d
C(27) 0.5750(5) 0.7789(4) 0.6403(2) 0.046(2) 1.000 Uani d
C(28) 0.5477(5) 0.7946(4) 0.5883(2) 0.050(2) 1.000 Uani d
C(29) 0.4517(6) 0.7871(5) 0.5786(3) 0.059(2) 1.000 Uani d
C(30) 0.3808(5) 0.7619(5) 0.6182(3) 0.056(2) 1.000 Uani d
C(31) 0.4077(5) 0.7471(5) 0.6699(3) 0.054(2) 1.000 Uani d
C(32) 0.2749(6) 0.7529(6) 0.6064(3) 0.084(3) 1.000 Uani d
C(33) 0.3091 0.6772 0.5567 0.088 0.600 Uiso d
C(33a) 0.1767 0.8537 0.6289 0.124 0.400 Uiso d
C(34) 0.2028 0.8485 0.5832 0.094 0.600 Uiso d
C(34a) 0.2560 0.6675 0.6368 0.080 0.400 Uiso d
C(35) 0.2071 0.7239 0.6562 0.105 0.600 Uiso d
C(35a) 0.2739 0.7558 0.5437 0.190 0.400 Uiso d
C(36) 0.6234(6) 0.8234(5) 0.5436(3) 0.064(2) 1.000 Uani d
C(37) 0.7435(7) 0.6619(8) 0.4931(3) 0.093(4) 1.000 Uani d
C(38) 0.6657(9) 0.6239(10) 0.4223(5) 0.149(5) 1.000 Uani d
C(39) 0.7344(16) 0.6288(8) 0.3695(5) 0.220(7) 1.000 Uani d
C(40) 0.7657(14) 0.5740(12) 0.3257(8) 0.257(10) 1.000 Uani d
C(41) 0.9337(9) 0.5454(9) 0.9326(4) 0.151(5) 1.000 Uani d
C(42) 0.8903(8) 0.5410(7) 0.8806(4) 0.107(4) 1.000 Uani d
C(43) 0.8132(6) 0.4886(5) 0.8902(3) 0.066(3) 1.000 Uani d
C(44) 0.6769(6) 0.4627(4) 0.8434(3) 0.053(2) 1.000 Uani d
C(45) 0.5374(6) 0.4049(5) 0.8971(3) 0.065(2) 1.000 Uani d
C(46) 0.5575(5) 0.3074(5) 0.9215(3) 0.050(2) 1.000 Uani d
C(47) 0.6153(5) 0.2252(5) 0.8909(2) 0.050(2) 1.000 Uani d
C(48) 0.6351(5) 0.1348(5) 0.9138(3) 0.049(2) 1.000 Uani d
C(49) 0.5982(5) 0.1287(4) 0.9683(3) 0.049(2) 1.000 Uani d
C(50) 0.5398(5) 0.2088(5) 1.0007(2) 0.048(2) 1.000 Uani d
C(51) 0.5206(5) 0.2972(5) 0.9759(3) 0.052(2) 1.000 Uani d
C(52) 0.5035(6) 0.1983(5) 1.0603(3) 0.066(2) 1.000 Uani d
C(53) 0.4384 0.2967 1.0888 0.114 0.600 Uiso d
C(53a) 0.5327 0.0890 1.0792 0.086 0.400 Uiso d
C(54) 0.4410 0.1313 1.0708 0.107 0.600 Uiso d
C(54a) 0.5593 0.2410 1.0942 0.109 0.400 Uiso d
C(55) 0.6111 0.1551 1.0870 0.089 0.600 Uiso d
C(55a) 0.3756 0.2390 1.0739 0.088 0.400 Uiso d
C(56) 0.6966(6) 0.0465(5) 0.8805(3) 0.058(2) 1.000 Uani d
C(57) 0.9000(6) -0.0106(4) 0.8833(3) 0.053(2) 1.000 Uani d
C(58) 1.1003(6) -0.0362(6) 0.8776(3) 0.085(3) 1.000 Uani d
C(59) 1.1873(7) -0.0239(7) 0.8348(5) 0.109(4) 1.000 Uani d
C(60) 1.2148(8) -0.0878(8) 0.7873(5) 0.147(5) 1.000 Uani d
C(61) 0.6841(8) 0.4551(8) 1.2096(4) 0.118(4) 1.000 Uani d
C(62) 0.7194(7) 0.3793(6) 1.1662(4) 0.089(3) 1.000 Uani d
C(63) 0.8077(7) 0.3877(6) 1.1224(3) 0.082(3) 1.000 Uani d
C(64) 0.8211(5) 0.3068(5) 1.0379(3) 0.053(2) 1.000 Uani d
C(65) 0.8625(6) 0.2050(5) 0.9580(2) 0.059(2) 1.000 Uani d
C(66) 0.9471(5) 0.2237(4) 0.9143(2) 0.047(2) 1.000 Uani d
C(67) 0.9236(5) 0.2389(4) 0.8613(3) 0.047(2) 1.000 Uani d
C(68) 0.9992(5) 0.2562(4) 0.8204(2) 0.044(2) 1.000 Uani d
C(69) 1.0971(6) 0.2569(5) 0.8320(3) 0.057(2) 1.000 Uani d
C(70) 1.1250(5) 0.2411(5) 0.8828(3) 0.055(2) 1.000 Uani d
C(71) 1.0480(6) 0.2246(5) 0.9238(3) 0.057(2) 1.000 Uani d
C(72) 1.2356(7) 0.2407(6) 0.8946(3) 0.087(3) 1.000 Uani d
C(73) 1.2523 0.3329 0.8765 0.105 0.600 Uiso d
C(73a) 1.3062 0.1444 0.9055 0.132 0.400 Uiso d
C(74) 1.3355 0.1544 0.8566 0.095 0.600 Uiso d
C(74a) 1.2161 0.3008 0.9485 0.116 0.400 Uiso d
C(75) 1.2579 0.2099 0.9526 0.106 0.600 Uiso d
C(75a) 1.3034 0.2802 0.8473 0.146 0.400 Uiso d
C(76) 0.9776(6) 0.2719(5) 0.7627(3) 0.057(2) 1.000 Uani d
C(77) 0.8333(6) 0.2130(5) 0.7433(2) 0.055(2) 1.000 Uani d
C(78) 0.6761(8) 0.1740(7) 0.7232(4) 0.108(4) 1.000 Uani d
C(79) 0.5540(18) 0.2145(15) 0.7394(8) 0.103(6) 0.500 Uiso d
C(80b) 0.544(2) 0.2583(17) 0.7065(10) 0.078(7) 0.350 Uiso d
C(80) 0.481(2) 0.210(2) 0.7204(11) 0.090(9) 0.300 Uiso d
C(80a) 0.5002(18) 0.2833(16) 0.7425(9) 0.064(6) 0.350 Uiso d
H(1) 0.4961 0.9923 0.6713 0.078 1.000 Uiso c
H(2) 0.6625 0.9575 0.6735 0.065 1.000 Uiso c
H(3) 0.8646 0.5790 0.5907 0.063 1.000 Uiso c
H(4) 0.7388 0.5010 0.7023 0.072 1.000 Uiso c
H(5) 0.8146 0.7258 0.7546 0.079 1.000 Uiso c
H(6) 0.6920 0.6754 0.7449 0.063 1.000 Uiso c
H(7) 0.6000 0.7417 0.4731 0.103 1.000 Uiso c
H(8) 0.7846 0.7467 0.5403 0.095 1.000 Uiso c
H(9) 0.3383 1.0916 0.7201 0.212 1.000 Uiso c
H(10) 0.2485 1.1700 0.6926 0.212 1.000 Uiso c
H(11) 0.2184 1.0921 0.7278 0.212 1.000 Uiso c
H(12) 0.3310 0.9784 0.6667 0.155 1.000 Uiso c
H(13) 0.2414 1.0570 0.6391 0.155 1.000 Uiso c
H(14) 0.3749 1.1247 0.6067 0.118 1.000 Uiso c
H(15) 0.4041 1.0242 0.5827 0.118 1.000 Uiso c
H(16) 0.7928 1.0296 0.5987 0.073 1.000 Uiso c
H(17) 0.8261 0.9768 0.6516 0.073 1.000 Uiso c
H(18) 0.8634 0.7917 0.6518 0.057 1.000 Uiso c
H(19) 1.0410 0.6633 0.5122 0.056 1.000 Uiso c
H(20) 0.8795 0.9486 0.5173 0.059 1.000 Uiso c
H(21) 1.0051 0.6224 0.6482 0.065 1.000 Uiso c
H(22) 1.0496 0.5720 0.5926 0.065 1.000 Uiso c
H(23) 0.6882 0.5803 0.6090 0.083 1.000 Uiso c
H(24) 0.7789 0.4798 0.5953 0.083 1.000 Uiso c
H(25) 0.6709 0.4111 0.6482 0.123 1.000 Uiso c
H(26) 0.5804 0.5114 0.6623 0.123 1.000 Uiso c
H(27) 0.5573 0.5337 0.5714 0.161 1.000 Uiso c
H(28) 0.6443 0.4314 0.5588 0.161 1.000 Uiso c
H(29) 0.5311 0.4453 0.5948 0.161 1.000 Uiso c
H(30) 0.9621 0.7742 0.8283 0.277 1.000 Uiso c
H(31) 0.9553 0.7050 0.7872 0.277 1.000 Uiso c
H(32) 1.0589 0.7331 0.7810 0.277 1.000 Uiso c
H(33) 0.9547 0.8804 0.7671 0.206 1.000 Uiso c
H(34) 0.9539 0.8109 0.7244 0.206 1.000 Uiso c
H(35) 0.7722 0.9187 0.7596 0.122 1.000 Uiso c
H(36) 0.7878 0.8684 0.8150 0.122 1.000 Uiso c
H(37) 0.5165 0.6838 0.7523 0.064 1.000 Uiso c
H(38) 0.4708 0.7939 0.7602 0.064 1.000 Uiso c
H(39) 0.6413 0.7839 0.6474 0.055 1.000 Uiso c
H(40) 0.4334 0.7998 0.5433 0.071 1.000 Uiso c
H(41) 0.3598 0.7306 0.6981 0.065 1.000 Uiso c
H(42) 0.6412 0.8730 0.5563 0.077 1.000 Uiso c
H(43) 0.5856 0.8461 0.5136 0.077 1.000 Uiso c
H(44) 0.6931 0.5595 0.4345 0.179 1.000 Uiso c
H(45) 0.5916 0.6403 0.4161 0.179 1.000 Uiso c
H(46) 0.6965 0.6912 0.3566 0.264 1.000 Uiso c
H(47) 0.8025 0.6257 0.3789 0.264 1.000 Uiso c
H(48) 0.7019 0.5760 0.3122 0.309 1.000 Uiso c
H(49) 0.8104 0.5970 0.2991 0.309 1.000 Uiso c
H(50) 0.8072 0.5099 0.3348 0.309 1.000 Uiso c
H(51) 0.7953 0.5061 0.8097 0.068 1.000 Uiso c
H(52) 0.6760 0.4185 0.9188 0.066 1.000 Uiso c
H(53) 0.8241 0.0638 0.8248 0.065 1.000 Uiso c
H(54) 0.9717 0.4822 0.9444 0.181 1.000 Uiso c
H(55) 0.9832 0.5789 0.9261 0.181 1.000 Uiso c
H(56) 0.8730 0.5778 0.9596 0.181 1.000 Uiso c
H(57) 0.8522 0.6042 0.8689 0.128 1.000 Uiso c
H(58) 0.9511 0.5088 0.8536 0.128 1.000 Uiso c
H(59) 0.7557 0.5186 0.9191 0.079 1.000 Uiso c
H(60) 0.8532 0.4245 0.8998 0.079 1.000 Uiso c
H(61) 0.4803 0.4511 0.9204 0.078 1.000 Uiso c
H(62) 0.5146 0.4064 0.8632 0.078 1.000 Uiso c
H(63) 0.6417 0.2306 0.8538 0.060 1.000 Uiso c
H(64) 0.6134 0.0671 0.9842 0.059 1.000 Uiso c
H(65) 0.4805 0.3534 0.9970 0.063 1.000 Uiso c
H(66) 0.6587 0.0491 0.8513 0.070 1.000 Uiso c
H(67) 0.6976 -0.0076 0.9023 0.070 1.000 Uiso c
H(68) 0.9932 0.0270 0.8236 0.074 1.000 Uiso c
H(69) 1.0935 0.0001 0.9084 0.102 1.000 Uiso c
H(70) 1.1204 -0.1019 0.8871 0.102 1.000 Uiso c
H(71) 1.1619 0.0406 0.8228 0.131 1.000 Uiso c
H(72) 1.2529 -0.0374 0.8499 0.131 1.000 Uiso c
H(73) 1.1500 -0.0750 0.7716 0.176 1.000 Uiso c
H(74) 1.2703 -0.0762 0.7614 0.176 1.000 Uiso c
H(75) 1.2415 -0.1528 0.7985 0.176 1.000 Uiso c
H(76) 0.9139 0.2554 1.0940 0.092 1.000 Uiso c
H(77) 0.9222 0.1731 1.0297 0.075 1.000 Uiso c
H(78) 0.7459 0.4485 1.2264 0.142 1.000 Uiso c
H(79) 0.6577 0.5168 1.1938 0.142 1.000 Uiso c
H(80) 0.6267 0.4473 1.2357 0.142 1.000 Uiso c
H(81) 0.7468 0.3180 1.1824 0.107 1.000 Uiso c
H(82) 0.6563 0.3852 1.1507 0.107 1.000 Uiso c
H(83) 0.8661 0.3913 1.1386 0.098 1.000 Uiso c
H(84) 0.7765 0.4451 1.1031 0.098 1.000 Uiso c
H(85) 0.8712 0.1396 0.9562 0.071 1.000 Uiso c
H(86) 0.7903 0.2446 0.9515 0.071 1.000 Uiso c
H(87) 0.8110 0.3459 0.7587 0.067 1.000 Uiso c
H(88) 0.6785 0.3045 0.7492 0.091 1.000 Uiso c
H(89) 0.8561 0.2372 0.8536 0.056 1.000 Uiso c
H(90) 1.1480 0.2689 0.8036 0.069 1.000 Uiso c
H(91) 1.0650 0.2136 0.9593 0.069 1.000 Uiso c
H(92) 1.0290 0.2184 0.7420 0.068 1.000 Uiso c
H(93) 0.9902 0.3282 0.7497 0.068 1.000 Uiso c
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 160 0.002 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 272 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N 0 32 0.004 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S 0 16 0.110 0.124
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
1 -1 -17
-1 1 17
1 2 -17
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
C(3) N(1) C(4) 124.5(6) yes
C(3) N(1) H(1) 117.7 no
C(4) N(1) H(1) 117.7 no
C(4) N(2) C(5) 126.3(5) yes
C(4) N(2) H(2) 116.8 no
C(5) N(2) H(2) 116.8 no
C(16) N(3) C(17) 126.4(6) yes
C(16) N(3) H(3) 116.8 no
C(17) N(3) H(3) 116.8 no
C(17) N(4) C(18) 124.0(6) yes
C(17) N(4) H(4) 118.0 no
C(18) N(4) H(4) 118.0 no
C(23) N(5) C(24) 122.8(6) yes
C(23) N(5) H(5) 118.6 no
C(24) N(5) H(5) 118.6 no
C(24) N(6) C(25) 124.6(5) yes
C(24) N(6) H(6) 117.7 no
C(25) N(6) H(6) 117.7 no
C(37) N(7) C(38) 121.9(8) yes
C(37) N(7) H(7) 119.0 no
C(38) N(7) H(7) 119.0 no
C(36) N(8) C(37) 130.8(6) yes
C(36) N(8) H(8) 114.6 no
C(37) N(8) H(8) 114.6 no
C(43) N(9) C(44) 125.1(6) yes
C(43) N(9) H(51) 117.4 no
C(44) N(9) H(51) 117.4 no
C(44) N(10) C(45) 124.6(6) yes
C(44) N(10) H(52) 117.7 no
C(45) N(10) H(52) 117.7 no
C(63) N(11) C(64) 126.1(6) yes
C(63) N(11) H(76) 117.0 no
C(64) N(11) H(76) 117.0 no
C(64) N(12) C(65) 126.1(6) yes
C(64) N(12) H(77) 117.0 no
C(65) N(12) H(77) 117.0 no
C(57) N(13) C(58) 126.5(6) yes
C(57) N(13) H(68) 116.7 no
C(58) N(13) H(68) 116.7 no
C(56) N(14) C(57) 125.5(5) yes
C(56) N(14) H(53) 117.3 no
C(57) N(14) H(53) 117.3 no
C(76) N(15) C(77) 126.2(6) yes
C(76) N(15) H(87) 116.9 no
C(77) N(15) H(87) 116.9 no
C(77) N(16) C(78) 122.7(7) yes
C(77) N(16) H(88) 118.6 no
C(78) N(16) H(88) 118.6 no
C(2) C(1) H(9) 109.5 no
C(2) C(1) H(10) 109.5 no
C(2) C(1) H(11) 109.5 no
H(9) C(1) H(10) 109.5 no
H(9) C(1) H(11) 109.5 no
H(10) C(1) H(11) 109.5 no
C(1) C(2) C(3) 113.0(10) yes
C(1) C(2) H(12) 108.6 no
C(1) C(2) H(13) 108.6 no
C(3) C(2) H(12) 108.6 no
C(3) C(2) H(13) 108.6 no
H(12) C(2) H(13) 109.5 no
N(1) C(3) C(2) 108.1(7) yes
N(1) C(3) H(14) 109.8 no
N(1) C(3) H(15) 109.8 no
C(2) C(3) H(14) 109.8 no
C(2) C(3) H(15) 109.8 no
H(14) C(3) H(15) 109.5 no
S(1) C(4) N(1) 123.9(5) yes
S(1) C(4) N(2) 121.8(6) yes
N(1) C(4) N(2) 114.4(6) yes
N(2) C(5) C(6) 113.3(5) yes
N(2) C(5) H(16) 108.5 no
N(2) C(5) H(17) 108.5 no
C(6) C(5) H(16) 108.5 no
C(6) C(5) H(17) 108.5 no
H(16) C(5) H(17) 109.5 no
C(5) C(6) C(7) 121.2(6) yes
C(5) C(6) C(11) 121.0(6) yes
C(7) C(6) C(11) 117.7(6) yes
C(6) C(7) C(8) 121.6(6) yes
C(6) C(7) H(18) 119.2 no
C(8) C(7) H(18) 119.2 no
C(7) C(8) C(9) 118.3(6) yes
C(7) C(8) C(16) 121.1(6) yes
C(9) C(8) C(16) 120.7(6) yes
C(8) C(9) C(10) 122.5(6) yes
C(8) C(9) H(19) 118.7 no
C(10) C(9) H(19) 118.7 no
C(9) C(10) C(11) 116.6(5) yes
C(9) C(10) C(12) 120.7(6) yes
C(11) C(10) C(12) 122.6(6) yes
C(6) C(11) C(10) 123.2(6) yes
C(6) C(11) H(20) 118.4 no
C(10) C(11) H(20) 118.4 no
C(10) C(12) C(13) 111.6(5) yes
C(10) C(12) C(13a) 114.3(5) yes
C(10) C(12) C(14) 111.9(5) yes
C(10) C(12) C(14a) 113.8(5) yes
C(10) C(12) C(15) 108.4(4) yes
C(10) C(12) C(15a) 104.3(4) yes
C(13) C(12) C(14) 109.5(4) yes
C(13) C(12) C(15) 106.6(4) yes
C(13a) C(12) C(14a) 116.9(4) yes
C(13a) C(12) C(15a) 95.5(4) yes
C(14) C(12) C(15) 108.6(4) yes
C(14a) C(12) C(15a) 109.4(4) yes
N(3) C(16) C(8) 111.7(5) yes
N(3) C(16) H(21) 108.9 no
N(3) C(16) H(22) 108.9 no
C(8) C(16) H(21) 108.9 no
C(8) C(16) H(22) 108.9 no
H(21) C(16) H(22) 109.5 no
S(2) C(17) N(3) 121.4(6) yes
S(2) C(17) N(4) 118.9(5) yes
N(3) C(17) N(4) 119.7(6) yes
N(4) C(18) C(19) 111.0(6) yes
N(4) C(18) H(23) 109.1 no
N(4) C(18) H(24) 109.1 no
C(19) C(18) H(23) 109.1 no
C(19) C(18) H(24) 109.1 no
H(23) C(18) H(24) 109.5 no
C(18) C(19) C(20) 110.4(8) yes
C(18) C(19) H(25) 109.2 no
C(18) C(19) H(26) 109.2 no
C(20) C(19) H(25) 109.2 no
C(20) C(19) H(26) 109.2 no
H(25) C(19) H(26) 109.5 no
C(19) C(20) H(27) 109.5 no
C(19) C(20) H(28) 109.5 no
C(19) C(20) H(29) 109.5 no
H(27) C(20) H(28) 109.5 no
H(27) C(20) H(29) 109.5 no
H(28) C(20) H(29) 109.5 no
C(22) C(21) H(30) 109.5 no
C(22) C(21) H(31) 109.5 no
C(22) C(21) H(32) 109.5 no
H(30) C(21) H(31) 109.5 no
H(30) C(21) H(32) 109.5 no
H(31) C(21) H(32) 109.5 no
C(21) C(22) C(23) 108.6(15) yes
C(21) C(22) H(33) 109.7 no
C(21) C(22) H(34) 109.7 no
C(23) C(22) H(33) 109.7 no
C(23) C(22) H(34) 109.7 no
H(33) C(22) H(34) 109.5 no
N(5) C(23) C(22) 112.9(8) yes
N(5) C(23) H(35) 108.6 no
N(5) C(23) H(36) 108.6 no
C(22) C(23) H(35) 108.6 no
C(22) C(23) H(36) 108.6 no
H(35) C(23) H(36) 109.5 no
S(3) C(24) N(5) 122.1(6) yes
S(3) C(24) N(6) 123.9(5) yes
N(5) C(24) N(6) 113.9(6) yes
N(6) C(25) C(26) 115.1(5) yes
N(6) C(25) H(37) 108.1 no
N(6) C(25) H(38) 108.1 no
C(26) C(25) H(37) 108.1 no
C(26) C(25) H(38) 108.1 no
H(37) C(25) H(38) 109.5 no
C(25) C(26) C(27) 122.6(6) yes
C(25) C(26) C(31) 117.9(6) yes
C(27) C(26) C(31) 119.5(6) yes
C(26) C(27) C(28) 119.2(6) yes
C(26) C(27) H(39) 120.4 no
C(28) C(27) H(39) 120.4 no
C(27) C(28) C(29) 119.9(6) yes
C(27) C(28) C(36) 119.3(6) yes
C(29) C(28) C(36) 120.7(6) yes
C(28) C(29) C(30) 122.3(6) yes
C(28) C(29) H(40) 118.8 no
C(30) C(29) H(40) 118.8 no
C(29) C(30) C(31) 117.5(6) yes
C(29) C(30) C(32) 121.5(6) yes
C(31) C(30) C(32) 120.9(6) yes
C(26) C(31) C(30) 121.5(6) yes
C(26) C(31) H(41) 119.3 no
C(30) C(31) H(41) 119.3 no
C(30) C(32) C(33) 108.2(5) yes
C(30) C(32) C(33a) 103.8(5) yes
C(30) C(32) C(34) 108.9(5) yes
C(30) C(32) C(34a) 110.5(5) yes
C(30) C(32) C(35) 113.4(5) yes
C(30) C(32) C(35a) 110.7(5) yes
C(33) C(32) C(34) 103.8(4) yes
C(33) C(32) C(35) 111.8(5) yes
C(33a) C(32) C(34a) 110.6(4) yes
C(33a) C(32) C(35a) 104.3(4) yes
C(34) C(32) C(35) 110.3(5) yes
C(34a) C(32) C(35a) 116.1(5) yes
N(8) C(36) C(28) 111.0(6) yes
N(8) C(36) H(42) 109.1 no
N(8) C(36) H(43) 109.1 no
C(28) C(36) H(42) 109.1 no
C(28) C(36) H(43) 109.1 no
H(42) C(36) H(43) 109.5 no
S(4) C(37) N(7) 132.0(8) yes
S(4) C(37) N(8) 120.3(6) yes
N(7) C(37) N(8) 107.4(9) yes
N(7) C(38) C(39) 117.7(11) yes
N(7) C(38) H(44) 107.4 no
N(7) C(38) H(45) 107.4 no
C(39) C(38) H(44) 107.4 no
C(39) C(38) H(45) 107.4 no
H(44) C(38) H(45) 109.5 no
C(38) C(39) C(40) 131.4(18) yes
C(38) C(39) H(46) 103.7 no
C(38) C(39) H(47) 103.7 no
C(40) C(39) H(46) 103.8 no
C(40) C(39) H(47) 103.8 no
H(46) C(39) H(47) 109.5 no
C(39) C(40) H(48) 109.5 no
C(39) C(40) H(49) 109.4 no
C(39) C(40) H(50) 109.5 no
H(48) C(40) H(49) 109.5 no
H(48) C(40) H(50) 109.5 no
H(49) C(40) H(50) 109.5 no
C(42) C(41) H(54) 109.5 no
C(42) C(41) H(55) 109.5 no
C(42) C(41) H(56) 109.5 no
H(54) C(41) H(55) 109.5 no
H(54) C(41) H(56) 109.5 no
H(55) C(41) H(56) 109.5 no
C(41) C(42) C(43) 110.0(8) yes
C(41) C(42) H(57) 109.3 no
C(41) C(42) H(58) 109.3 no
C(43) C(42) H(57) 109.3 no
C(43) C(42) H(58) 109.3 no
H(57) C(42) H(58) 109.5 no
N(9) C(43) C(42) 112.7(6) yes
N(9) C(43) H(59) 108.7 no
N(9) C(43) H(60) 108.7 no
C(42) C(43) H(59) 108.7 no
C(42) C(43) H(60) 108.7 no
H(59) C(43) H(60) 109.5 no
S(5) C(44) N(9) 118.7(5) yes
S(5) C(44) N(10) 123.1(6) yes
N(9) C(44) N(10) 118.2(6) yes
N(10) C(45) C(46) 111.8(5) yes
N(10) C(45) H(61) 108.9 no
N(10) C(45) H(62) 108.9 no
C(46) C(45) H(61) 108.9 no
C(46) C(45) H(62) 108.9 no
H(61) C(45) H(62) 109.5 no
C(45) C(46) C(47) 121.1(6) yes
C(45) C(46) C(51) 120.6(6) yes
C(47) C(46) C(51) 118.2(6) yes
C(46) C(47) C(48) 121.0(6) yes
C(46) C(47) H(63) 119.5 no
C(48) C(47) H(63) 119.5 no
C(47) C(48) C(49) 118.4(6) yes
C(47) C(48) C(56) 120.8(6) yes
C(49) C(48) C(56) 120.8(6) yes
C(48) C(49) C(50) 122.9(6) yes
C(48) C(49) H(64) 118.6 no
C(50) C(49) H(64) 118.6 no
C(49) C(50) C(51) 116.6(6) yes
C(49) C(50) C(52) 120.8(6) yes
C(51) C(50) C(52) 122.6(6) yes
C(46) C(51) C(50) 122.9(6) yes
C(46) C(51) H(65) 118.6 no
C(50) C(51) H(65) 118.6 no
C(50) C(52) C(53) 112.3(5) yes
C(50) C(52) C(53a) 113.3(5) yes
C(50) C(52) C(54) 111.7(5) yes
C(50) C(52) C(54a) 111.6(5) yes
C(50) C(52) C(55) 107.4(5) yes
C(50) C(52) C(55a) 110.1(5) yes
C(53) C(52) C(53a) 134.2(4) yes
C(53) C(52) C(54) 112.5(4) yes
C(53) C(52) C(55) 104.0(4) yes
C(53a) C(52) C(54a) 106.1(4) yes
C(53a) C(52) C(55a) 101.8(4) yes
C(54) C(52) C(55) 108.5(4) yes
C(54a) C(52) C(55a) 113.6(4) yes
N(14) C(56) C(48) 113.1(5) yes
N(14) C(56) H(66) 108.6 no
N(14) C(56) H(67) 108.6 no
C(48) C(56) H(66) 108.6 no
C(48) C(56) H(67) 108.6 no
H(66) C(56) H(67) 109.5 no
S(7) C(57) N(13) 122.8(5) yes
S(7) C(57) N(14) 122.8(5) yes
N(13) C(57) N(14) 114.4(6) yes
N(13) C(58) C(59) 109.4(7) yes
N(13) C(58) H(69) 109.5 no
N(13) C(58) H(70) 109.5 no
C(59) C(58) H(69) 109.5 no
C(59) C(58) H(70) 109.5 no
H(69) C(58) H(70) 109.5 no
C(58) C(59) C(60) 113.7(9) yes
C(58) C(59) H(71) 108.4 no
C(58) C(59) H(72) 108.4 no
C(60) C(59) H(71) 108.4 no
C(60) C(59) H(72) 108.4 no
H(71) C(59) H(72) 109.5 no
C(59) C(60) H(73) 109.5 no
C(59) C(60) H(74) 109.5 no
C(59) C(60) H(75) 109.5 no
H(73) C(60) H(74) 109.5 no
H(73) C(60) H(75) 109.5 no
H(74) C(60) H(75) 109.5 no
C(62) C(61) H(78) 109.5 no
C(62) C(61) H(79) 109.5 no
C(62) C(61) H(80) 109.5 no
H(78) C(61) H(79) 109.5 no
H(78) C(61) H(80) 109.5 no
H(79) C(61) H(80) 109.5 no
C(61) C(62) C(63) 113.3(8) yes
C(61) C(62) H(81) 108.5 no
C(61) C(62) H(82) 108.5 no
C(63) C(62) H(81) 108.5 no
C(63) C(62) H(82) 108.5 no
H(81) C(62) H(82) 109.5 no
N(11) C(63) C(62) 114.8(7) yes
N(11) C(63) H(83) 108.1 no
N(11) C(63) H(84) 108.1 no
C(62) C(63) H(83) 108.1 no
C(62) C(63) H(84) 108.1 no
H(83) C(63) H(84) 109.5 no
S(6) C(64) N(11) 121.7(5) yes
S(6) C(64) N(12) 123.6(5) yes
N(11) C(64) N(12) 114.6(6) yes
N(12) C(65) C(66) 113.6(6) yes
N(12) C(65) H(85) 108.4 no
N(12) C(65) H(86) 108.4 no
C(66) C(65) H(85) 108.4 no
C(66) C(65) H(86) 108.4 no
H(85) C(65) H(86) 109.5 no
C(65) C(66) C(67) 118.4(6) yes
C(65) C(66) C(71) 123.3(6) yes
C(67) C(66) C(71) 118.3(6) yes
C(66) C(67) C(68) 119.8(6) yes
C(66) C(67) H(89) 120.1 no
C(68) C(67) H(89) 120.1 no
C(67) C(68) C(69) 119.5(6) yes
C(67) C(68) C(76) 121.5(6) yes
C(69) C(68) C(76) 119.0(6) yes
C(68) C(69) C(70) 123.1(6) yes
C(68) C(69) H(90) 118.4 no
C(70) C(69) H(90) 118.4 no
C(69) C(70) C(71) 117.0(6) yes
C(69) C(70) C(72) 122.2(6) yes
C(71) C(70) C(72) 120.8(6) yes
C(66) C(71) C(70) 122.3(6) yes
C(66) C(71) H(91) 118.9 no
C(70) C(71) H(91) 118.9 no
C(70) C(72) C(73) 111.5(5) yes
C(70) C(72) C(73a) 109.6(6) yes
C(70) C(72) C(74) 106.6(5) yes
C(70) C(72) C(74a) 110.5(6) yes
C(70) C(72) C(75) 114.6(5) yes
C(70) C(72) C(75a) 114.8(5) yes
C(73) C(72) C(74) 105.8(4) yes
C(73) C(72) C(75) 114.0(5) yes
C(73a) C(72) C(74a) 105.7(4) yes
C(73a) C(72) C(75a) 107.0(5) yes
C(74) C(72) C(75) 103.3(4) yes
C(74a) C(72) C(75a) 108.7(5) yes
N(15) C(76) C(68) 115.4(5) yes
N(15) C(76) H(92) 108.0 no
N(15) C(76) H(93) 108.0 no
C(68) C(76) H(92) 108.0 no
C(68) C(76) H(93) 108.0 no
H(92) C(76) H(93) 109.5 no
S(8) C(77) N(15) 121.4(6) yes
S(8) C(77) N(16) 123.4(6) yes
N(15) C(77) N(16) 115.2(6) yes
N(16) C(78) C(79) 109.6(11) yes
C(78) C(79) C(80b) 92.2(22) yes
C(78) C(79) C(80) 132.5(23) yes
C(78) C(79) C(80a) 130.6(24) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(4) 1.679(7) yes
S(2) C(17) 1.738(7) yes
S(3) C(24) 1.679(6) yes
S(4) C(37) 1.541(10) yes
S(5) C(44) 1.716(7) yes
S(6) C(64) 1.685(7) yes
S(7) C(57) 1.683(7) yes
S(8) C(77) 1.691(7) yes
N(1) C(3) 1.453(9) yes
N(1) C(4) 1.315(8) yes
N(1) H(1) 0.95 no
N(2) C(4) 1.350(8) yes
N(2) C(5) 1.460(8) yes
N(2) H(2) 0.95 no
N(3) C(16) 1.466(8) yes
N(3) C(17) 1.334(7) yes
N(3) H(3) 0.95 no
N(4) C(17) 1.331(8) yes
N(4) C(18) 1.435(8) yes
N(4) H(4) 0.95 no
N(5) C(23) 1.460(9) yes
N(5) C(24) 1.332(7) yes
N(5) H(5) 0.95 no
N(6) C(24) 1.334(7) yes
N(6) C(25) 1.451(7) yes
N(6) H(6) 0.95 no
N(7) C(37) 1.306(9) yes
N(7) C(38) 1.439(12) yes
N(7) H(7) 0.95 no
N(8) C(36) 1.398(8) yes
N(8) C(37) 1.483(10) yes
N(8) H(8) 0.95 no
N(9) C(43) 1.456(8) yes
N(9) C(44) 1.321(8) yes
N(9) H(51) 0.95 no
N(10) C(44) 1.343(7) yes
N(10) C(45) 1.454(8) yes
N(10) H(52) 0.95 no
N(11) C(63) 1.434(9) yes
N(11) C(64) 1.335(8) yes
N(11) H(76) 0.95 no
N(12) C(64) 1.332(7) yes
N(12) C(65) 1.439(8) yes
N(12) H(77) 0.95 no
N(13) C(57) 1.343(8) yes
N(13) C(58) 1.450(8) yes
N(13) H(68) 0.95 no
N(14) C(56) 1.463(8) yes
N(14) C(57) 1.347(8) yes
N(14) H(53) 0.95 no
N(15) C(76) 1.461(8) yes
N(15) C(77) 1.343(8) yes
N(15) H(87) 0.95 no
N(16) C(77) 1.334(8) yes
N(16) C(78) 1.499(9) yes
N(16) H(88) 0.95 no
C(1) C(2) 1.470(16) yes
C(1) H(9) 0.95 no
C(1) H(10) 0.95 no
C(1) H(11) 0.95 no
C(2) C(3) 1.493(12) yes
C(2) H(12) 0.95 no
C(2) H(13) 0.95 no
C(3) H(14) 0.95 no
C(3) H(15) 0.95 no
C(5) C(6) 1.520(8) yes
C(5) H(16) 0.95 no
C(5) H(17) 0.95 no
C(6) C(7) 1.397(8) yes
C(6) C(11) 1.384(8) yes
C(7) C(8) 1.381(8) yes
C(7) H(18) 0.95 no
C(8) C(9) 1.398(8) yes
C(8) C(16) 1.506(8) yes
C(9) C(10) 1.389(8) yes
C(9) H(19) 0.95 no
C(10) C(11) 1.393(8) yes
C(10) C(12) 1.532(8) yes
C(11) H(20) 0.95 no
C(12) C(13) 1.611(6) yes
C(12) C(13a) 1.563(6) yes
C(12) C(14) 1.521(7) yes
C(12) C(14a) 1.456(7) yes
C(12) C(15) 1.596(7) yes
C(12) C(15a) 1.663(7) yes
C(16) H(21) 0.95 no
C(16) H(22) 0.95 no
C(18) C(19) 1.455(10) yes
C(18) H(23) 0.95 no
C(18) H(24) 0.95 no
C(19) C(20) 1.529(12) yes
C(19) H(25) 0.95 no
C(19) H(26) 0.95 no
C(20) H(27) 0.95 no
C(20) H(28) 0.95 no
C(20) H(29) 0.95 no
C(21) C(22) 1.321(15) yes
C(21) H(30) 0.95 no
C(21) H(31) 0.95 no
C(21) H(32) 0.95 no
C(22) C(23) 1.532(16) yes
C(22) H(33) 0.95 no
C(22) H(34) 0.95 no
C(23) H(35) 0.95 no
C(23) H(36) 0.95 no
C(25) C(26) 1.524(8) yes
C(25) H(37) 0.95 no
C(25) H(38) 0.95 no
C(26) C(27) 1.385(8) yes
C(26) C(31) 1.401(8) yes
C(27) C(28) 1.401(8) yes
C(27) H(39) 0.95 no
C(28) C(29) 1.373(8) yes
C(28) C(36) 1.524(8) yes
C(29) C(30) 1.379(8) yes
C(29) H(40) 0.95 no
C(30) C(31) 1.392(8) yes
C(30) C(32) 1.529(9) yes
C(31) H(41) 0.95 no
C(32) C(33) 1.635(8) yes
C(32) C(33a) 1.639(9) yes
C(32) C(34) 1.543(8) yes
C(32) C(34a) 1.532(7) yes
C(32) C(35) 1.548(7) yes
C(32) C(35a) 1.580(7) yes
C(36) H(42) 0.95 no
C(36) H(43) 0.95 no
C(38) C(39) 1.49(2) yes
C(38) H(44) 0.95 no
C(38) H(45) 0.95 no
C(39) C(40) 1.33(2) yes
C(39) H(46) 0.95 no
C(39) H(47) 0.95 no
C(40) H(48) 0.95 no
C(40) H(49) 0.95 no
C(40) H(50) 0.95 no
C(41) C(42) 1.532(12) yes
C(41) H(54) 0.95 no
C(41) H(55) 0.95 no
C(41) H(56) 0.95 no
C(42) C(43) 1.481(10) yes
C(42) H(57) 0.95 no
C(42) H(58) 0.95 no
C(43) H(59) 0.95 no
C(43) H(60) 0.95 no
C(45) C(46) 1.500(8) yes
C(45) H(61) 0.95 no
C(45) H(62) 0.95 no
C(46) C(47) 1.386(8) yes
C(46) C(51) 1.393(8) yes
C(47) C(48) 1.392(8) yes
C(47) H(63) 0.95 no
C(48) C(49) 1.386(8) yes
C(48) C(56) 1.494(8) yes
C(49) C(50) 1.389(8) yes
C(49) H(64) 0.95 no
C(50) C(51) 1.387(8) yes
C(50) C(52) 1.513(8) yes
C(51) H(65) 0.95 no
C(52) C(53) 1.556(7) yes
C(52) C(53a) 1.603(7) yes
C(52) C(54) 1.506(7) yes
C(52) C(54a) 1.525(7) yes
C(52) C(55) 1.570(7) yes
C(52) C(55a) 1.542(7) yes
C(56) H(66) 0.95 no
C(56) H(67) 0.95 no
C(58) C(59) 1.488(11) yes
C(58) H(69) 0.95 no
C(58) H(70) 0.95 no
C(59) C(60) 1.494(14) yes
C(59) H(71) 0.95 no
C(59) H(72) 0.95 no
C(60) H(73) 0.95 no
C(60) H(74) 0.95 no
C(60) H(75) 0.95 no
C(61) C(62) 1.518(11) yes
C(61) H(78) 0.95 no
C(61) H(79) 0.95 no
C(61) H(80) 0.95 no
C(62) C(63) 1.493(10) yes
C(62) H(81) 0.95 no
C(62) H(82) 0.95 no
C(63) H(83) 0.95 no
C(63) H(84) 0.95 no
C(65) C(66) 1.517(8) yes
C(65) H(85) 0.95 no
C(65) H(86) 0.95 no
C(66) C(67) 1.409(8) yes
C(66) C(71) 1.393(8) yes
C(67) C(68) 1.386(8) yes
C(67) H(89) 0.95 no
C(68) C(69) 1.373(8) yes
C(68) C(76) 1.517(8) yes
C(69) C(70) 1.375(9) yes
C(69) H(90) 0.95 no
C(70) C(71) 1.395(8) yes
C(70) C(72) 1.531(9) yes
C(71) H(91) 0.95 no
C(72) C(73) 1.515(8) yes
C(72) C(73a) 1.439(8) yes
C(72) C(74) 1.668(8) yes
C(72) C(74a) 1.611(8) yes
C(72) C(75) 1.548(7) yes
C(72) C(75a) 1.583(7) yes
C(73) C(75a) 1.061 yes
C(73a) C(74) 1.244 yes
C(73a) C(75) 1.485 yes
C(74) C(75a) 1.788 yes
C(74a) C(75) 1.275 yes
C(76) H(92) 0.95 no
C(76) H(93) 0.95 no
C(78) C(79) 1.48(2) yes
C(79) C(80b) 1.02(3) yes
C(79) C(80) 1.16(3) yes
C(79) C(80a) 1.01(2) yes
C(80b) C(80) 1.28(3) yes
C(80b) C(80a) 1.00(3) yes
C(80) C(80a) 1.39(3) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S(2) N(5) 3.413(6) . no
S(2) N(9) 3.441(5) . no
S(2) N(6) 3.524(5) . no
S(3) N(2) 3.451(5) . no
S(3) N(1) 3.553(6) . no
S(4) N(3) 3.442(5) . no
S(5) N(4) 3.406(6) . no
S(5) N(15) 3.430(5) . no
S(5) N(16) 3.470(6) . no
S(6) N(10) 3.496(5) . no
S(6) C(43) 3.581(7) . no
S(7) N(12) 3.433(6) 2_757 no
S(8) N(14) 3.463(5) . no
S(8) N(13) 3.498(6) . no
N(1) C(27) 3.431(8) . no
N(1) C(28) 3.518(8) . no
N(1) C(80) 3.54(3) 1_565 no
N(4) N(6) 3.585(7) . no
N(6) C(17) 3.556(8) . no
N(8) C(9) 3.488(9) . no
N(8) C(8) 3.520(8) . no
N(9) C(67) 3.590(8) . no
N(13) C(67) 3.407(8) . no
N(13) C(66) 3.575(8) . no
N(14) C(23) 3.486(10) 1_545 no
N(15) C(44) 3.507(8) . no
C(2) C(15a) 3.434(10) 2_676 no
C(4) C(36) 3.549(10) . no
C(5) C(14a) 3.497(7) 2_776 no
C(13) C(34) 3.37(1) 2_676 no
C(13) C(33a) 3.50(1) 2_676 no
C(13a) C(18) 3.528(7) 2_766 no
C(15) C(35a) 3.47(1) 1_655 no
C(43) C(67) 3.563(9) . no
C(53a) C(73a) 3.40(1) 2_757 no
C(55) C(59) 3.494(9) 2_757 no
C(75a) C(80a) 3.38(2) 1_655 no
C(75a) C(80) 3.58(3) 1_655 no
