#------------------------------------------------------------------------------
#$Date: 2019-11-23 11:57:07 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233195 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/56/7235639.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_7235639
loop_
_publ_author_name
'Zhou, Fenguo'
'Zhang, Ning'
'Xin, Xiaoqing'
'Zhang, Xun'
'Liang, Yongjiu'
'Zhang, Rui'
'Dong, Dewen'
_publ_section_title
;
 Synthesis of multi-substituted 4-aminopyridines via ring-opening and
 recyclization reactions of 2-iminopyridines
;
_journal_issue                   35
_journal_name_full               'RSC Adv.'
_journal_page_first              18198
_journal_paper_doi               10.1039/C4RA02428A
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         '4(C25 H22 N4 O3 S), C2 H3 O'
_chemical_formula_sum            'C25.5 H22.75 N4 O3.25 S'
_chemical_formula_weight         469.30
_chemical_name_systematic
; 
 4-amino-1,5-diphenyl-6-(tosylimino)-1,6-dihydropyridine-3-carboxamide
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.731(4)
_cell_angle_beta                 99.473(4)
_cell_angle_gamma                113.714(4)
_cell_formula_units_Z            4
_cell_length_a                   11.546(3)
_cell_length_b                   13.445(3)
_cell_length_c                   17.259(4)
_cell_measurement_temperature    273(2)
_cell_volume                     2369.1(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11950
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_correction_T_min  0.9500
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             983
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         8195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0984P)²+0.6130P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                6059
_reflns_number_total             8195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra02428a2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C25.50 H22.75 N4 O3.25 S'
_cod_database_code               7235639
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
S1 S 0.33291(7) 0.92660(5) 0.14052(4) 0.03977(19) Uani 1 1 d .
O1 O 0.43817(19) 0.90032(17) 0.12684(12) 0.0536(5) Uani 1 1 d .
O2 O 0.3324(2) 1.02437(18) 0.11460(14) 0.0655(6) Uani 1 1 d .
O3 O 0.6801(2) 0.93307(19) 0.55183(14) 0.0722(7) Uani 1 1 d .
N35 N 0.3329(2) 0.82840(18) 0.32588(13) 0.0398(5) Uani 1 1 d .
N55 N 0.5558(3) 0.7506(2) 0.50280(15) 0.0585(7) Uani 1 1 d .
H55A H 0.5922 0.7321 0.5427 0.070 Uiso 1 1 calc R
H55B H 0.4950 0.7001 0.4651 0.070 Uiso 1 1 calc R
N57 N 0.7071(3) 1.0539(2) 0.43501(17) 0.0650(8) Uani 1 1 d .
H57A H 0.7451 1.1122 0.4163 0.078 Uiso 1 1 calc R
H57B H 0.7465 1.0436 0.4780 0.078 Uiso 1 1 calc R
N60 N 0.3144(2) 0.9275(2) 0.22715(13) 0.0476(6) Uani 1 1 d .
C1 C 0.5934(3) 0.8568(3) 0.49952(17) 0.0500(7) Uani 1 1 d .
C2 C 0.5241(3) 0.8814(2) 0.42819(16) 0.0406(6) Uani 1 1 d .
C3 C 0.4000(3) 0.8116(2) 0.39171(16) 0.0408(6) Uani 1 1 d .
H3 H 0.3582 0.7493 0.4124 0.049 Uiso 1 1 calc R
C4 C 0.3920(3) 0.9182(2) 0.29032(15) 0.0378(6) Uani 1 1 d .
C5 C 0.5198(3) 0.9937(2) 0.32714(15) 0.0381(6) Uani 1 1 d .
C6 C 0.5862(3) 0.9791(2) 0.39715(17) 0.0428(6) Uani 1 1 d .
C7 C 0.7159(4) 1.2002(4) 0.2133(2) 0.0839(12) Uani 1 1 d .
H7 H 0.7724 1.2055 0.1797 0.101 Uiso 1 1 calc R
C8 C 0.5811(3) 1.0964(2) 0.29442(17) 0.0445(7) Uani 1 1 d .
C9 C 0.6022(5) 1.2781(3) 0.2821(3) 0.0955(15) Uani 1 1 d .
H9 H 0.5813 1.3369 0.2952 0.115 Uiso 1 1 calc R
C10 C 0.6652(3) 1.1051(3) 0.2449(2) 0.0610(8) Uani 1 1 d .
H10 H 0.6882 1.0473 0.2324 0.073 Uiso 1 1 calc R
C11 C 0.5513(4) 1.1845(3) 0.3136(2) 0.0666(9) Uani 1 1 d .
H11 H 0.4963 1.1806 0.3481 0.080 Uiso 1 1 calc R
C12 C 0.6837(5) 1.2849(4) 0.2313(3) 0.0964(16) Uani 1 1 d .
H12 H 0.7167 1.3477 0.2092 0.116 Uiso 1 1 calc R
C13 C 0.1855(4) 0.7340(3) 0.0287(2) 0.0696(10) Uani 1 1 d .
H13 H 0.2636 0.7350 0.0205 0.084 Uiso 1 1 calc R
C14 C -0.0470(4) 0.7266(4) 0.0507(2) 0.0827(12) Uani 1 1 d .
H14 H -0.1251 0.7255 0.0588 0.099 Uiso 1 1 calc R
C15 C 0.1858(3) 0.8162(2) 0.08330(16) 0.0474(7) Uani 1 1 d .
C16 C -0.0489(4) 0.6438(3) -0.0039(3) 0.0785(11) Uani 1 1 d .
C17 C 0.0687(3) 0.8121(3) 0.0941(2) 0.0732(10) Uani 1 1 d .
H17 H 0.0676 0.8676 0.1312 0.088 Uiso 1 1 calc R
C18 C -0.1765(4) 0.5489(4) -0.0523(3) 0.121(2) Uani 1 1 d .
H18A H -0.1945 0.4851 -0.0280 0.182 Uiso 1 1 calc R
H18B H -0.1692 0.5306 -0.1062 0.182 Uiso 1 1 calc R
H18C H -0.2458 0.5711 -0.0531 0.182 Uiso 1 1 calc R
C19 C 0.0676(4) 0.6485(3) -0.0147(3) 0.0861(12) Uani 1 1 d .
H19 H 0.0682 0.5930 -0.0520 0.103 Uiso 1 1 calc R
C20 C 0.1980(3) 0.7504(2) 0.29250(16) 0.0438(7) Uani 1 1 d .
C21 C -0.0253(4) 0.7120(4) 0.2693(3) 0.0896(14) Uani 1 1 d .
H21 H -0.0905 0.7353 0.2720 0.108 Uiso 1 1 calc R
C22 C 0.1026(3) 0.7862(3) 0.2976(2) 0.0637(9) Uani 1 1 d .
H22 H 0.1247 0.8596 0.3200 0.076 Uiso 1 1 calc R
C23 C 0.0381(5) 0.5685(3) 0.2334(3) 0.0921(13) Uani 1 1 d .
H23 H 0.0152 0.4944 0.2122 0.111 Uiso 1 1 calc R
C24 C 0.1686(3) 0.6426(3) 0.2610(2) 0.0634(9) Uani 1 1 d .
H24 H 0.2339 0.6195 0.2581 0.076 Uiso 1 1 calc R
C25 C -0.0575(4) 0.6044(5) 0.2372(3) 0.1013(16) Uani 1 1 d .
H25 H -0.1445 0.5548 0.2177 0.122 Uiso 1 1 calc R
S2 S 0.33282(7) 0.44732(6) 0.35769(4) 0.03958(19) Uani 1 1 d .
O4 O 0.4266(2) 0.4112(2) 0.39402(13) 0.0635(6) Uani 1 1 d .
O5 O 0.3782(2) 0.56613(16) 0.37132(13) 0.0591(6) Uani 1 1 d .
O6 O 0.5338(3) 0.32812(19) -0.02066(15) 0.0826(8) Uani 1 1 d .
N3 N 0.2654(2) 0.26251(18) 0.16481(13) 0.0411(5) Uani 1 1 d .
N5 N 0.2684(2) 0.3871(2) 0.26847(13) 0.0487(6) Uani 1 1 d .
N9 N 0.4390(3) 0.1544(2) -0.00158(15) 0.0600(7) Uani 1 1 d .
H9A H 0.4663 0.1294 -0.0394 0.072 Uiso 1 1 calc R
H9B H 0.3929 0.1099 0.0249 0.072 Uiso 1 1 calc R
N15 N 0.5892(3) 0.4859(2) 0.10694(16) 0.0613(7) Uani 1 1 d .
H15A H 0.6291 0.5528 0.1342 0.074 Uiso 1 1 calc R
H15B H 0.6156 0.4662 0.0666 0.074 Uiso 1 1 calc R
C26 C 0.3302(3) 0.3686(2) 0.21301(15) 0.0381(6) Uani 1 1 d .
C27 C 0.4419(3) 0.4439(2) 0.19361(15) 0.0395(6) Uani 1 1 d .
C28 C 0.4853(3) 0.4118(2) 0.12751(16) 0.0413(6) Uani 1 1 d .
C29 C 0.4197(3) 0.3007(2) 0.08298(15) 0.0421(6) Uani 1 1 d .
C30 C 0.3106(3) 0.2313(2) 0.10302(16) 0.0435(7) Uani 1 1 d .
H30 H 0.2649 0.1593 0.0730 0.052 Uiso 1 1 calc R
C31 C 0.1492(3) 0.1786(2) 0.18023(18) 0.0487(7) Uani 1 1 d .
C32 C -0.0685(6) 0.0093(4) 0.2008(5) 0.127(2) Uani 1 1 d .
H32 H -0.1422 -0.0479 0.2081 0.152 Uiso 1 1 calc R
C33 C 0.0485(7) 0.0415(4) 0.2529(4) 0.117(2) Uani 1 1 d .
H33 H 0.0536 0.0056 0.2953 0.141 Uiso 1 1 calc R
C34 C 0.1602(4) 0.1271(3) 0.2437(2) 0.0778(11) Uani 1 1 d .
H34 H 0.2399 0.1490 0.2793 0.093 Uiso 1 1 calc R
C35 C -0.0776(5) 0.0602(4) 0.1386(4) 0.1179(18) Uani 1 1 d .
H35 H -0.1573 0.0376 0.1028 0.141 Uiso 1 1 calc R
C36 C 0.0317(4) 0.1458(3) 0.1285(3) 0.0798(11) Uani 1 1 d .
H36 H 0.0253 0.1814 0.0860 0.096 Uiso 1 1 calc R
C37 C 0.1984(3) 0.4016(2) 0.40314(15) 0.0406(6) Uani 1 1 d .
C38 C 0.0713(3) 0.3505(2) 0.36037(17) 0.0513(7) Uani 1 1 d .
H38 H 0.0518 0.3285 0.3049 0.062 Uiso 1 1 calc R
C39 C -0.0279(3) 0.3317(3) 0.40054(18) 0.0538(8) Uani 1 1 d .
H39 H -0.1138 0.2983 0.3712 0.065 Uiso 1 1 calc R
C40 C 0.2274(3) 0.4314(3) 0.48617(17) 0.0524(8) Uani 1 1 d .
H40 H 0.3134 0.4653 0.5155 0.063 Uiso 1 1 calc R
C41 C -0.0021(3) 0.3615(2) 0.48296(17) 0.0476(7) Uani 1 1 d .
C42 C 0.1267(3) 0.4099(3) 0.52456(17) 0.0552(8) Uani 1 1 d .
H42 H 0.1460 0.4286 0.5803 0.066 Uiso 1 1 calc R
C43 C -0.1104(3) 0.3418(3) 0.5258(2) 0.0637(9) Uani 1 1 d .
H43A H -0.1256 0.2776 0.5490 0.096 Uiso 1 1 calc R
H43B H -0.1882 0.3301 0.4882 0.096 Uiso 1 1 calc R
H43C H -0.0866 0.4053 0.5673 0.096 Uiso 1 1 calc R
C44 C 0.5156(3) 0.5621(2) 0.23626(15) 0.0392(6) Uani 1 1 d .
C45 C 0.6174(3) 0.5934(2) 0.30273(17) 0.0486(7) Uani 1 1 d .
H45 H 0.6348 0.5393 0.3244 0.058 Uiso 1 1 calc R
C46 C 0.4913(3) 0.6442(2) 0.20507(17) 0.0461(7) Uani 1 1 d .
H46 H 0.4227 0.6246 0.1608 0.055 Uiso 1 1 calc R
C47 C 0.5685(3) 0.7552(2) 0.23942(19) 0.0546(8) Uani 1 1 d .
H47 H 0.5518 0.8097 0.2180 0.066 Uiso 1 1 calc R
C48 C 0.6933(3) 0.7042(3) 0.33707(19) 0.0545(8) Uani 1 1 d .
H48 H 0.7608 0.7241 0.3820 0.065 Uiso 1 1 calc R
C49 C 0.6698(3) 0.7850(3) 0.3052(2) 0.0569(8) Uani 1 1 d .
H49 H 0.7221 0.8595 0.3280 0.068 Uiso 1 1 calc R
C99 C 0.4681(3) 0.2617(2) 0.01586(17) 0.0507(7) Uani 1 1 d .
O101 O 1.0087(8) 1.0852(6) 0.5789(5) 0.136(3) Uani 0.50 1 d P
C101 C 0.9644(8) 0.9125(7) 0.5396(6) 0.075(2) Uani 0.50 1 d P
H10A H 1.0378 0.9022 0.5655 0.090 Uiso 0.50 1 calc PR
H10B H 0.8915 0.8415 0.5188 0.090 Uiso 0.50 1 calc PR
H10C H 0.9425 0.9559 0.5777 0.090 Uiso 0.50 1 calc PR
C102 C 1.0079(8) 1.0382(12) 0.5168(6) 0.122(5) Uani 0.50 1 d P
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'
O O 0.0106 0.0060 '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'
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
O2 S1 O1 115.75(13) . .
O2 S1 N60 110.61(13) . .
O1 S1 N60 113.83(12) . .
O2 S1 C15 104.93(14) . .
O1 S1 C15 107.61(13) . .
N60 S1 C15 102.80(13) . .
C3 N35 C4 121.1(2) . .
C3 N35 C20 118.7(2) . .
C4 N35 C20 120.2(2) . .
C1 N55 H55A 120.0 . .
C1 N55 H55B 120.0 . .
H55A N55 H55B 120.0 . .
C6 N57 H57A 120.0 . .
C6 N57 H57B 120.0 . .
H57A N57 H57B 120.0 . .
C4 N60 S1 127.35(19) . .
O3 C1 N55 123.1(3) . .
O3 C1 C2 120.6(3) . .
N55 C1 C2 116.4(3) . .
C3 C2 C6 118.0(2) . .
C3 C2 C1 120.2(3) . .
C6 C2 C1 121.7(3) . .
C2 C3 N35 122.9(2) . .
C2 C3 H3 118.6 . .
N35 C3 H3 118.6 . .
N60 C4 N35 115.4(2) . .
N60 C4 C5 126.6(2) . .
N35 C4 C5 117.8(2) . .
C6 C5 C4 120.8(2) . .
C6 C5 C8 120.2(2) . .
C4 C5 C8 118.7(2) . .
N57 C6 C5 121.2(3) . .
N57 C6 C2 119.6(3) . .
C5 C6 C2 119.1(2) . .
C12 C7 C10 120.5(4) . .
C12 C7 H7 119.7 . .
C10 C7 H7 119.7 . .
C10 C8 C11 118.7(3) . .
C10 C8 C5 122.0(3) . .
C11 C8 C5 119.2(3) . .
C12 C9 C11 120.3(4) . .
C12 C9 H9 119.9 . .
C11 C9 H9 119.9 . .
C8 C10 C7 120.2(3) . .
C8 C10 H10 119.9 . .
C7 C10 H10 119.9 . .
C9 C11 C8 120.5(4) . .
C9 C11 H11 119.7 . .
C8 C11 H11 119.7 . .
C7 C12 C9 119.8(4) . .
C7 C12 H12 120.1 . .
C9 C12 H12 120.1 . .
C15 C13 C19 119.6(4) . .
C15 C13 H13 120.2 . .
C19 C13 H13 120.2 . .
C16 C14 C17 121.2(4) . .
C16 C14 H14 119.4 . .
C17 C14 H14 119.4 . .
C13 C15 C17 118.8(3) . .
C13 C15 S1 121.5(3) . .
C17 C15 S1 119.7(3) . .
C14 C16 C19 117.8(4) . .
C14 C16 C18 121.6(4) . .
C19 C16 C18 120.5(5) . .
C15 C17 C14 120.8(4) . .
C15 C17 H17 119.6 . .
C14 C17 H17 119.6 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 C13 121.8(4) . .
C16 C19 H19 119.1 . .
C13 C19 H19 119.1 . .
C24 C20 C22 121.9(3) . .
C24 C20 N35 119.4(3) . .
C22 C20 N35 118.6(3) . .
C25 C21 C22 120.4(4) . .
C25 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C21 C22 C20 119.0(4) . .
C21 C22 H22 120.5 . .
C20 C22 H22 120.5 . .
C25 C23 C24 120.2(4) . .
C25 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C20 C24 C23 118.0(4) . .
C20 C24 H24 121.0 . .
C23 C24 H24 121.0 . .
C21 C25 C23 120.4(4) . .
C21 C25 H25 119.8 . .
C23 C25 H25 119.8 . .
O4 S2 O5 114.31(14) . .
O4 S2 N5 112.19(13) . .
O5 S2 N5 114.32(13) . .
O4 S2 C37 108.61(13) . .
O5 S2 C37 104.04(12) . .
N5 S2 C37 102.10(13) . .
C30 N3 C26 121.6(2) . .
C30 N3 C31 116.7(2) . .
C26 N3 C31 121.7(2) . .
C26 N5 S2 126.1(2) . .
C99 N9 H9A 120.0 . .
C99 N9 H9B 120.0 . .
H9A N9 H9B 120.0 . .
C28 N15 H15A 120.0 . .
C28 N15 H15B 120.0 . .
H15A N15 H15B 120.0 . .
N5 C26 N3 113.6(2) . .
N5 C26 C27 128.6(2) . .
N3 C26 C27 117.6(2) . .
C26 C27 C28 120.3(2) . .
C26 C27 C44 123.5(2) . .
C28 C27 C44 116.1(2) . .
N15 C28 C27 120.1(3) . .
N15 C28 C29 120.1(2) . .
C27 C28 C29 119.8(2) . .
C30 C29 C28 117.7(2) . .
C30 C29 C99 121.1(3) . .
C28 C29 C99 121.2(2) . .
N3 C30 C29 122.9(3) . .
N3 C30 H30 118.6 . .
C29 C30 H30 118.6 . .
C36 C31 C34 120.4(3) . .
C36 C31 N3 119.8(3) . .
C34 C31 N3 119.6(3) . .
C35 C32 C33 120.3(5) . .
C35 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C32 C33 C34 121.2(5) . .
C32 C33 H33 119.4 . .
C34 C33 H33 119.4 . .
C31 C34 C33 117.9(5) . .
C31 C34 H34 121.0 . .
C33 C34 H34 121.0 . .
C32 C35 C36 119.7(5) . .
C32 C35 H35 120.2 . .
C36 C35 H35 120.1 . .
C31 C36 C35 120.5(4) . .
C31 C36 H36 119.7 . .
C35 C36 H36 119.7 . .
C38 C37 C40 120.3(3) . .
C38 C37 S2 123.4(2) . .
C40 C37 S2 116.0(2) . .
C37 C38 C39 119.5(3) . .
C37 C38 H38 120.2 . .
C39 C38 H38 120.2 . .
C41 C39 C38 121.5(3) . .
C41 C39 H39 119.2 . .
C38 C39 H39 119.2 . .
C42 C40 C37 118.9(3) . .
C42 C40 H40 120.6 . .
C37 C40 H40 120.6 . .
C39 C41 C42 117.6(3) . .
C39 C41 C43 121.0(3) . .
C42 C41 C43 121.4(3) . .
C40 C42 C41 122.2(3) . .
C40 C42 H42 118.9 . .
C41 C42 H42 118.9 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C45 C44 C46 118.7(3) . .
C45 C44 C27 121.0(2) . .
C46 C44 C27 120.0(2) . .
C44 C45 C48 120.6(3) . .
C44 C45 H45 119.7 . .
C48 C45 H45 119.7 . .
C47 C46 C44 120.4(3) . .
C47 C46 H46 119.8 . .
C44 C46 H46 119.8 . .
C49 C47 C46 120.2(3) . .
C49 C47 H47 119.9 . .
C46 C47 H47 119.9 . .
C49 C48 C45 120.4(3) . .
C49 C48 H48 119.8 . .
C45 C48 H48 119.8 . .
C48 C49 C47 119.6(3) . .
C48 C49 H49 120.2 . .
C47 C49 H49 120.2 . .
O6 C99 N9 122.0(3) . .
O6 C99 C29 120.4(3) . .
N9 C99 C29 117.6(2) . .
C102 C101 C102 38.8(6) 2_776 .
C102 C101 H10A 109.5 2_776 .
C102 C101 H10A 112.2 . .
C102 C101 H10B 109.5 2_776 .
C102 C101 H10B 134.6 . .
H10A C101 H10B 109.5 . .
C102 C101 H10C 109.5 2_776 .
C102 C101 H10C 72.6 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
C102 C102 O101 146(3) 2_776 .
C102 C102 C101 92.8(15) 2_776 2_776
O101 C102 C101 121.6(15) . 2_776
C102 C102 C101 48.4(15) 2_776 .
O101 C102 C101 97.2(13) . .
C101 C102 C101 141.2(6) 2_776 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O2 1.439(2) .
S1 O1 1.442(2) .
S1 N60 1.544(2) .
S1 C15 1.772(3) .
O3 C1 1.236(4) .
N35 C3 1.361(3) .
N35 C4 1.396(3) .
N35 C20 1.451(4) .
N55 C1 1.327(4) .
N55 H55A 0.8600 .
N55 H55B 0.8600 .
N57 C6 1.343(4) .
N57 H57A 0.8600 .
N57 H57B 0.8600 .
N60 C4 1.345(3) .
C1 C2 1.499(4) .
C2 C3 1.347(4) .
C2 C6 1.436(4) .
C3 H3 0.9300 .
C4 C5 1.395(4) .
C5 C6 1.399(4) .
C5 C8 1.501(4) .
C7 C12 1.352(6) .
C7 C10 1.393(5) .
C7 H7 0.9300 .
C8 C10 1.376(4) .
C8 C11 1.380(4) .
C9 C12 1.372(7) .
C9 C11 1.377(5) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C15 1.364(4) .
C13 C19 1.392(5) .
C13 H13 0.9300 .
C14 C16 1.362(6) .
C14 C17 1.379(5) .
C14 H14 0.9300 .
C15 C17 1.375(4) .
C16 C19 1.366(6) .
C16 C18 1.526(6) .
C17 H17 0.9300 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19 0.9300 .
C20 C24 1.367(4) .
C20 C22 1.380(4) .
C21 C25 1.359(7) .
C21 C22 1.370(5) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C25 1.378(6) .
C23 C24 1.391(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 H25 0.9300 .
S2 O4 1.439(2) .
S2 O5 1.442(2) .
S2 N5 1.558(2) .
S2 C37 1.775(3) .
O6 C99 1.230(3) .
N3 C30 1.356(3) .
N3 C26 1.394(3) .
N3 C31 1.454(4) .
N5 C26 1.341(3) .
N9 C99 1.327(4) .
N9 H9A 0.8600 .
N9 H9B 0.8600 .
N15 C28 1.349(4) .
N15 H15A 0.8600 .
N15 H15B 0.8600 .
C26 C27 1.405(4) .
C27 C28 1.409(3) .
C27 C44 1.491(4) .
C28 C29 1.423(4) .
C29 C30 1.361(4) .
C29 C99 1.495(4) .
C30 H30 0.9300 .
C31 C36 1.364(5) .
C31 C34 1.378(4) .
C32 C35 1.350(8) .
C32 C33 1.363(8) .
C32 H32 0.9300 .
C33 C34 1.389(6) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C36 1.378(6) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C37 C38 1.372(4) .
C37 C40 1.388(4) .
C38 C39 1.388(4) .
C38 H38 0.9300 .
C39 C41 1.380(4) .
C39 H39 0.9300 .
C40 C42 1.380(4) .
C40 H40 0.9300 .
C41 C42 1.382(4) .
C41 C43 1.505(4) .
C42 H42 0.9300 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C44 C45 1.385(4) .
C44 C46 1.388(4) .
C45 C48 1.383(4) .
C45 H45 0.9300 .
C46 C47 1.387(4) .
C46 H46 0.9300 .
C47 C49 1.378(5) .
C47 H47 0.9300 .
C48 C49 1.372(4) .
C48 H48 0.9300 .
C49 H49 0.9300 .
O101 C102 1.175(9) .
C101 C102 1.254(17) 2_776
C101 C102 1.675(19) .
C101 H10A 0.9600 .
C101 H10B 0.9600 .
C101 H10C 0.9600 .
C102 C102 1.05(2) 2_776
C102 C101 1.254(16) 2_776
