#------------------------------------------------------------------------------
#$Date: 2025-04-22 19:48:50 +0300 (Tue, 22 Apr 2025) $
#$Revision: 299347 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/74/8107488.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_8107488
loop_
_publ_author_name
'Zhang, Lulu'
'Han, Qianqian'
'Zhu, Xin'
_publ_section_title
;
 Crystal structure of tetrapropylammonium
 bicarbonate--1-(diaminomethylene)thiourea -- water (2/2/1), C30H72N10O7S2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              537
_journal_page_last               539
_journal_paper_doi               10.1515/ncrs-2023-0072
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C12 H28 N, C2 H6 N4 S, C H O3, 0.5(H2 O)'
_chemical_formula_sum            'C15 H36 N5 O3.5 S'
_chemical_formula_weight         374.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                76.2720(10)
_cell_angle_beta                 78.3970(10)
_cell_angle_gamma                88.2770(10)
_cell_formula_units_Z            4
_cell_length_a                   8.75510(10)
_cell_length_b                   15.1170(2)
_cell_length_c                   16.8843(2)
_cell_measurement_reflns_used    7572
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.59
_cell_volume                     2126.09(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19173
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.088
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.979
_exptl_transmission_factor_min   0.956
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7464
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0678P)²+0.2906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1282
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5867
_reflns_number_total             7464
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0072_suppl_001.cif
_cod_data_source_block           090504a_0m
_cod_depositor_comments
;

2025-04-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C30 H72 N10 O7 S2'
_cod_original_formula_weight         749.09
_cod_original_formula_moiety     '2(C12 H28 N), 2(C2 H6 N4 S), 2(C H O3), H2 O'
_cod_original_formula_units_Z            2
_cod_database_code               8107488
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.979
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.54199(6) -0.19846(3) 0.19276(3) 0.06188(16) Uani 1 1 d . . . . .
C1 C 0.54831(19) -0.11339(11) 0.10362(10) 0.0458(4) Uani 1 1 d . . . . .
N1 N 0.47763(19) -0.03618(10) 0.11265(9) 0.0610(4) Uani 1 1 d . . . . .
H1A H 0.4746 0.0073 0.0697 0.073 Uiso 1 1 calc R U . . .
H1B H 0.4350 -0.0298 0.1614 0.073 Uiso 1 1 calc R U . . .
O1 O 0.8247(2) -0.34784(10) -0.11645(9) 0.0828(5) Uani 1 1 d . . . . .
O1W O 0.3863(2) 0.88541(13) 0.35088(10) 0.0912(5) Uani 1 1 d D . . . .
H1WA H 0.341(3) 0.9353(15) 0.3311(18) 0.137 Uiso 1 1 d D U . . .
H1WB H 0.432(4) 0.8641(19) 0.3107(16) 0.137 Uiso 1 1 d D U . . .
C2 C 0.69574(19) -0.18183(11) 0.00015(11) 0.0479(4) Uani 1 1 d . . . . .
S2 S -0.11863(11) 0.41500(4) 0.40623(4) 0.1043(3) Uani 1 1 d . . . . .
N2 N 0.60970(17) -0.11424(9) 0.02440(8) 0.0490(3) Uani 1 1 d . . . . .
O2 O 0.91976(19) -0.40157(10) -0.00259(10) 0.0818(5) Uani 1 1 d . . . . .
C3 C -0.0259(2) 0.33659(12) 0.35660(11) 0.0569(4) Uani 1 1 d . . . . .
N3 N 0.73681(19) -0.17486(10) -0.08130(9) 0.0628(4) Uani 1 1 d . . . . .
H3A H 0.7935 -0.2159 -0.0998 0.075 Uiso 1 1 calc R U . . .
H3B H 0.7067 -0.1293 -0.1156 0.075 Uiso 1 1 calc R U . . .
O3 O 0.93551(17) -0.48140(8) -0.09911(8) 0.0660(4) Uani 1 1 d D . . . .
H3 H 0.989(3) -0.5175(16) -0.0642(14) 0.099 Uiso 1 1 d D U . . .
C4 C -0.1134(2) 0.19808(12) 0.45466(10) 0.0509(4) Uani 1 1 d . . . . .
N4 N 0.7456(2) -0.25345(10) 0.04963(10) 0.0654(4) Uani 1 1 d . . . . .
H4A H 0.8021 -0.2930 0.0287 0.078 Uiso 1 1 calc R U . . .
H4B H 0.7216 -0.2604 0.1027 0.078 Uiso 1 1 calc R U . . .
O4 O 0.14137(19) 0.15667(9) 0.26780(8) 0.0720(4) Uani 1 1 d D . . . .
H4 H 0.089(3) 0.1770(17) 0.3088(14) 0.108 Uiso 1 1 d D U . . .
C5 C 0.8903(2) -0.40666(12) -0.07089(12) 0.0585(5) Uani 1 1 d . . . . .
N5 N 0.0617(2) 0.36858(11) 0.28120(10) 0.0708(5) Uani 1 1 d . . . . .
H5A H 0.1121 0.3316 0.2543 0.085 Uiso 1 1 calc R U . . .
H5B H 0.0678 0.4262 0.2595 0.085 Uiso 1 1 calc R U . . .
O5 O 0.15811(18) 0.03631(9) 0.37020(8) 0.0728(4) Uani 1 1 d . . . . .
C6 C 0.1959(2) 0.07336(12) 0.29528(12) 0.0581(5) Uani 1 1 d . . . . .
N6 N -0.02533(17) 0.24580(9) 0.38305(8) 0.0518(3) Uani 1 1 d . . . . .
O6 O 0.2823(2) 0.04111(11) 0.24221(10) 0.0946(6) Uani 1 1 d . . . . .
C7 C 0.5107(2) 0.24778(14) 0.25670(12) 0.0639(5) Uani 1 1 d . . . . .
H7A H 0.4265 0.2907 0.2604 0.077 Uiso 1 1 calc R U . . .
H7B H 0.4696 0.1937 0.2463 0.077 Uiso 1 1 calc R U . . .
N7 N -0.2301(2) 0.23033(12) 0.50136(9) 0.0672(4) Uani 1 1 d . . . . .
H7C H -0.2819 0.1951 0.5458 0.081 Uiso 1 1 calc R U . . .
H7D H -0.2545 0.2866 0.4875 0.081 Uiso 1 1 calc R U . . .
C8 C 0.5611(3) 0.22199(17) 0.33973(13) 0.0805(6) Uani 1 1 d . . . . .
H8A H 0.6437 0.1779 0.3374 0.097 Uiso 1 1 calc R U . . .
H8B H 0.6020 0.2756 0.3511 0.097 Uiso 1 1 calc R U . . .
N8 N -0.0785(2) 0.11143(10) 0.47743(10) 0.0677(4) Uani 1 1 d . . . . .
H8C H -0.1316 0.0772 0.5220 0.081 Uiso 1 1 calc R U . . .
H8D H -0.0026 0.0892 0.4477 0.081 Uiso 1 1 calc R U . . .
C9 C 0.4276(4) 0.1824(3) 0.40841(16) 0.1242(12) Uani 1 1 d . . . . .
H9A H 0.4625 0.1667 0.4603 0.186 Uiso 1 1 calc R U . . .
H9B H 0.3464 0.2264 0.4114 0.186 Uiso 1 1 calc R U . . .
H9C H 0.3880 0.1288 0.3977 0.186 Uiso 1 1 calc R U . . .
N9 N 0.63831(16) 0.28956(10) 0.18284(9) 0.0525(4) Uani 1 1 d . . . . .
C10 C 0.7093(2) 0.37362(12) 0.19616(12) 0.0576(4) Uani 1 1 d . . . . .
H10A H 0.7598 0.3553 0.2435 0.069 Uiso 1 1 calc R U . . .
H10B H 0.7896 0.3981 0.1478 0.069 Uiso 1 1 calc R U . . .
N10 N -0.04455(15) 0.75384(9) 0.31284(8) 0.0474(3) Uani 1 1 d . . . . .
C11 C 0.5979(3) 0.44880(15) 0.21093(16) 0.0788(6) Uani 1 1 d . . . . .
H11A H 0.5399 0.4647 0.1664 0.095 Uiso 1 1 calc R U . . .
H11B H 0.5240 0.4278 0.2629 0.095 Uiso 1 1 calc R U . . .
C12 C 0.6856(3) 0.53132(15) 0.21442(18) 0.0917(7) Uani 1 1 d . . . . .
H12A H 0.6134 0.5786 0.2238 0.138 Uiso 1 1 calc R U . . .
H12B H 0.7418 0.5157 0.2590 0.138 Uiso 1 1 calc R U . . .
H12C H 0.7577 0.5525 0.1627 0.138 Uiso 1 1 calc R U . . .
C13 C 0.5642(2) 0.31320(14) 0.10672(12) 0.0652(5) Uani 1 1 d . . . . .
H13A H 0.4740 0.3504 0.1183 0.078 Uiso 1 1 calc R U . . .
H13B H 0.5271 0.2573 0.0977 0.078 Uiso 1 1 calc R U . . .
C14 C 0.6702(3) 0.36336(18) 0.02699(13) 0.0820(6) Uani 1 1 d . . . . .
H14A H 0.7005 0.4221 0.0334 0.098 Uiso 1 1 calc R U . . .
H14B H 0.7640 0.3287 0.0164 0.098 Uiso 1 1 calc R U . . .
C15 C 0.5905(4) 0.3772(2) -0.04558(17) 0.1165(10) Uani 1 1 d . . . . .
H15A H 0.6600 0.4090 -0.0951 0.175 Uiso 1 1 calc R U . . .
H15B H 0.5619 0.3191 -0.0526 0.175 Uiso 1 1 calc R U . . .
H15C H 0.4985 0.4124 -0.0356 0.175 Uiso 1 1 calc R U . . .
C16 C 0.7699(2) 0.22289(12) 0.17130(12) 0.0573(4) Uani 1 1 d . . . . .
H16A H 0.8494 0.2522 0.1242 0.069 Uiso 1 1 calc R U . . .
H16B H 0.8165 0.2107 0.2202 0.069 Uiso 1 1 calc R U . . .
C17 C 0.7257(3) 0.13335(14) 0.15734(16) 0.0774(6) Uani 1 1 d . . . . .
H17A H 0.6777 0.1443 0.1090 0.093 Uiso 1 1 calc R U . . .
H17B H 0.6498 0.1017 0.2051 0.093 Uiso 1 1 calc R U . . .
C18 C 0.8659(3) 0.07447(16) 0.14427(16) 0.0870(7) Uani 1 1 d . . . . .
H18A H 0.8343 0.0179 0.1355 0.131 Uiso 1 1 calc R U . . .
H18B H 0.9404 0.1053 0.0965 0.131 Uiso 1 1 calc R U . . .
H18C H 0.9125 0.0627 0.1925 0.131 Uiso 1 1 calc R U . . .
C19 C -0.1834(2) 0.68854(12) 0.34653(11) 0.0531(4) Uani 1 1 d . . . . .
H19A H -0.2740 0.7189 0.3285 0.064 Uiso 1 1 calc R U . . .
H19B H -0.1635 0.6367 0.3216 0.064 Uiso 1 1 calc R U . . .
C20 C -0.2228(3) 0.65383(14) 0.43936(13) 0.0705(5) Uani 1 1 d . . . . .
H20A H -0.2242 0.7043 0.4658 0.085 Uiso 1 1 calc R U . . .
H20B H -0.1436 0.6119 0.4573 0.085 Uiso 1 1 calc R U . . .
C21 C -0.3801(3) 0.60597(18) 0.46553(18) 0.0950(8) Uani 1 1 d . . . . .
H21A H -0.4039 0.5841 0.5249 0.142 Uiso 1 1 calc R U . . .
H21B H -0.4585 0.6478 0.4484 0.142 Uiso 1 1 calc R U . . .
H21C H -0.3781 0.5555 0.4399 0.142 Uiso 1 1 calc R U . . .
C22 C -0.0699(2) 0.83633(12) 0.35043(11) 0.0541(4) Uani 1 1 d . . . . .
H22A H -0.0632 0.8172 0.4087 0.065 Uiso 1 1 calc R U . . .
H22B H 0.0143 0.8800 0.3230 0.065 Uiso 1 1 calc R U . . .
C23 C -0.2225(2) 0.88361(13) 0.34452(14) 0.0651(5) Uani 1 1 d . . . . .
H23A H -0.3081 0.8416 0.3738 0.078 Uiso 1 1 calc R U . . .
H23B H -0.2315 0.9027 0.2866 0.078 Uiso 1 1 calc R U . . .
C24 C -0.2327(3) 0.96604(15) 0.38187(16) 0.0823(6) Uani 1 1 d . . . . .
H24A H -0.3305 0.9953 0.3776 0.123 Uiso 1 1 calc R U . . .
H24B H -0.2252 0.9470 0.4394 0.123 Uiso 1 1 calc R U . . .
H24C H -0.1488 1.0080 0.3523 0.123 Uiso 1 1 calc R U . . .
C25 C -0.0293(2) 0.78225(13) 0.21897(10) 0.0557(4) Uani 1 1 d . . . . .
H25A H -0.0163 0.7279 0.1974 0.067 Uiso 1 1 calc R U . . .
H25B H -0.1262 0.8098 0.2070 0.067 Uiso 1 1 calc R U . . .
C26 C 0.1033(2) 0.84809(16) 0.17260(12) 0.0727(6) Uani 1 1 d . . . . .
H26A H 0.2012 0.8224 0.1848 0.087 Uiso 1 1 calc R U . . .
H26B H 0.0887 0.9046 0.1906 0.087 Uiso 1 1 calc R U . . .
C27 C 0.1087(3) 0.8668(2) 0.07964(15) 0.1033(9) Uani 1 1 d . . . . .
H27A H 0.1931 0.9086 0.0505 0.155 Uiso 1 1 calc R U . . .
H27B H 0.1243 0.8108 0.0619 0.155 Uiso 1 1 calc R U . . .
H27C H 0.0121 0.8928 0.0677 0.155 Uiso 1 1 calc R U . . .
C28 C 0.1022(2) 0.70833(13) 0.33586(12) 0.0581(4) Uani 1 1 d . . . . .
H28A H 0.1860 0.7536 0.3184 0.070 Uiso 1 1 calc R U . . .
H28B H 0.0852 0.6883 0.3960 0.070 Uiso 1 1 calc R U . . .
C29 C 0.1557(3) 0.62808(16) 0.29953(15) 0.0781(6) Uani 1 1 d . . . . .
H29A H 0.1926 0.6487 0.2399 0.094 Uiso 1 1 calc R U . . .
H29B H 0.0690 0.5858 0.3093 0.094 Uiso 1 1 calc R U . . .
C30 C 0.2850(3) 0.5810(2) 0.3393(2) 0.1150(10) Uani 1 1 d . . . . .
H30A H 0.3187 0.5299 0.3160 0.172 Uiso 1 1 calc R U . . .
H30B H 0.3709 0.6228 0.3290 0.172 Uiso 1 1 calc R U . . .
H30C H 0.2476 0.5601 0.3982 0.172 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 C1 N2 113.81(14) . .
N1 C1 S1 116.78(12) . .
N2 C1 S1 129.35(12) . .
C1 N1 H1A 120.0 . .
C1 N1 H1B 120.0 . .
H1A N1 H1B 120.0 . .
H1WA O1W H1WB 108(2) . .
N4 C2 N3 117.15(15) . .
N4 C2 N2 126.13(16) . .
N3 C2 N2 116.71(15) . .
C1 N2 C2 124.76(14) . .
N5 C3 N6 114.00(16) . .
N5 C3 S2 116.80(14) . .
N6 C3 S2 129.19(14) . .
C2 N3 H3A 120.0 . .
C2 N3 H3B 120.0 . .
H3A N3 H3B 120.0 . .
C5 O3 H3 109.5(17) . .
N7 C4 N8 118.71(17) . .
N7 C4 N6 125.63(17) . .
N8 C4 N6 115.65(16) . .
C2 N4 H4A 120.0 . .
C2 N4 H4B 120.0 . .
H4A N4 H4B 120.0 . .
C6 O4 H4 110.7(18) . .
O1 C5 O2 125.72(17) . .
O1 C5 O3 116.18(19) . .
O2 C5 O3 118.08(16) . .
C3 N5 H5A 120.0 . .
C3 N5 H5B 120.0 . .
H5A N5 H5B 120.0 . .
O6 C6 O5 125.81(18) . .
O6 C6 O4 115.80(17) . .
O5 C6 O4 118.38(16) . .
C3 N6 C4 124.35(15) . .
C8 C7 N9 115.14(16) . .
C8 C7 H7A 108.5 . .
N9 C7 H7A 108.5 . .
C8 C7 H7B 108.5 . .
N9 C7 H7B 108.5 . .
H7A C7 H7B 107.5 . .
C4 N7 H7C 120.0 . .
C4 N7 H7D 120.0 . .
H7C N7 H7D 120.0 . .
C9 C8 C7 111.1(2) . .
C9 C8 H8A 109.4 . .
C7 C8 H8A 109.4 . .
C9 C8 H8B 109.4 . .
C7 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C4 N8 H8C 120.0 . .
C4 N8 H8D 120.0 . .
H8C N8 H8D 120.0 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C10 N9 C13 110.77(14) . .
C10 N9 C7 110.96(14) . .
C13 N9 C7 107.11(14) . .
C10 N9 C16 106.87(13) . .
C13 N9 C16 110.46(14) . .
C7 N9 C16 110.71(14) . .
C11 C10 N9 116.02(16) . .
C11 C10 H10A 108.3 . .
N9 C10 H10A 108.3 . .
C11 C10 H10B 108.3 . .
N9 C10 H10B 108.3 . .
H10A C10 H10B 107.4 . .
C28 N10 C19 110.54(13) . .
C28 N10 C22 107.32(13) . .
C19 N10 C22 110.29(13) . .
C28 N10 C25 111.05(13) . .
C19 N10 C25 107.03(12) . .
C22 N10 C25 110.65(13) . .
C12 C11 C10 110.39(19) . .
C12 C11 H11A 109.6 . .
C10 C11 H11A 109.6 . .
C12 C11 H11B 109.6 . .
C10 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N9 C13 C14 115.28(16) . .
N9 C13 H13A 108.5 . .
C14 C13 H13A 108.5 . .
N9 C13 H13B 108.5 . .
C14 C13 H13B 108.5 . .
H13A C13 H13B 107.5 . .
C15 C14 C13 111.2(2) . .
C15 C14 H14A 109.4 . .
C13 C14 H14A 109.4 . .
C15 C14 H14B 109.4 . .
C13 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 N9 116.16(16) . .
C17 C16 H16A 108.2 . .
N9 C16 H16A 108.2 . .
C17 C16 H16B 108.2 . .
N9 C16 H16B 108.2 . .
H16A C16 H16B 107.4 . .
C16 C17 C18 111.27(19) . .
C16 C17 H17A 109.4 . .
C18 C17 H17A 109.4 . .
C16 C17 H17B 109.4 . .
C18 C17 H17B 109.4 . .
H17A C17 H17B 108.0 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 N10 115.95(14) . .
C20 C19 H19A 108.3 . .
N10 C19 H19A 108.3 . .
C20 C19 H19B 108.3 . .
N10 C19 H19B 108.3 . .
H19A C19 H19B 107.4 . .
C19 C20 C21 110.31(19) . .
C19 C20 H20A 109.6 . .
C21 C20 H20A 109.6 . .
C19 C20 H20B 109.6 . .
C21 C20 H20B 109.6 . .
H20A C20 H20B 108.1 . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 N10 115.41(14) . .
C23 C22 H22A 108.4 . .
N10 C22 H22A 108.4 . .
C23 C22 H22B 108.4 . .
N10 C22 H22B 108.4 . .
H22A C22 H22B 107.5 . .
C22 C23 C24 110.64(17) . .
C22 C23 H23A 109.5 . .
C24 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
C24 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 N10 115.72(15) . .
C26 C25 H25A 108.4 . .
N10 C25 H25A 108.4 . .
C26 C25 H25B 108.4 . .
N10 C25 H25B 108.4 . .
H25A C25 H25B 107.4 . .
C25 C26 C27 109.85(19) . .
C25 C26 H26A 109.7 . .
C27 C26 H26A 109.7 . .
C25 C26 H26B 109.7 . .
C27 C26 H26B 109.7 . .
H26A C26 H26B 108.2 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 N10 116.17(16) . .
C29 C28 H28A 108.2 . .
N10 C28 H28A 108.2 . .
C29 C28 H28B 108.2 . .
N10 C28 H28B 108.2 . .
H28A C28 H28B 107.4 . .
C28 C29 C30 109.7(2) . .
C28 C29 H29A 109.7 . .
C30 C29 H29A 109.7 . .
C28 C29 H29B 109.7 . .
C30 C29 H29B 109.7 . .
H29A C29 H29B 108.2 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.7245(16) .
C1 N1 1.331(2) .
C1 N2 1.340(2) .
N1 H1A 0.8600 .
N1 H1B 0.8600 .
O1 C5 1.239(2) .
O1W H1WA 0.866(17) .
O1W H1WB 0.843(17) .
C2 N4 1.323(2) .
C2 N3 1.329(2) .
C2 N2 1.344(2) .
S2 C3 1.7047(19) .
O2 C5 1.251(2) .
C3 N5 1.334(2) .
C3 N6 1.339(2) .
N3 H3A 0.8600 .
N3 H3B 0.8600 .
O3 C5 1.346(2) .
O3 H3 0.897(16) .
C4 N7 1.316(2) .
C4 N8 1.320(2) .
C4 N6 1.349(2) .
N4 H4A 0.8600 .
N4 H4B 0.8600 .
O4 C6 1.343(2) .
O4 H4 0.864(17) .
N5 H5A 0.8600 .
N5 H5B 0.8600 .
O5 C6 1.237(2) .
C6 O6 1.235(2) .
C7 C8 1.513(3) .
C7 N9 1.520(2) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
N7 H7C 0.8600 .
N7 H7D 0.8600 .
C8 C9 1.495(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
N8 H8C 0.8600 .
N8 H8D 0.8600 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
N9 C10 1.514(2) .
N9 C13 1.518(2) .
N9 C16 1.521(2) .
C10 C11 1.508(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
N10 C28 1.515(2) .
N10 C19 1.518(2) .
N10 C22 1.520(2) .
N10 C25 1.520(2) .
C11 C12 1.504(3) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.518(3) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.499(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.503(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.506(3) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.501(3) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.510(3) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.506(3) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.517(3) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.512(3) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.519(3) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C28 C29 1.507(3) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.507(3) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
