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#$Date: 2022-06-03 10:38:12 +0300 (Fri, 03 Jun 2022) $
#$Revision: 275761 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/53/8105330.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_8105330
loop_
_publ_author_name
'Alotaibi, Abdullah A.'
'Abdel-Wahab, Bakr F.'
'Hegazy, Amany S.'
'Kariuki, Benson M.'
'El-Hiti, Gamal A.'
_publ_section_title
;
 The crystal structure of
 5-(2-(4-fluorophenyl)hydrazono)-4-methyl-2-((3-(5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl)-1-phenyl-1H-pyrazol-4-yl)methylene)
 hydrazono)-2,5-dihydrothiazole dimethylformamide monosolvate,
 C30H25FN10S⋅C3H7NO
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              915
_journal_page_last               917
_journal_paper_doi               10.1515/ncrs-2020-0101
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C30 H25 F N10 S, C3 H7 N O'
_chemical_formula_sum            'C33 H32 F N11 O S'
_chemical_formula_weight         649.75
_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   geom
_cell_angle_alpha                99.412(4)
_cell_angle_beta                 110.024(5)
_cell_angle_gamma                105.904(5)
_cell_formula_units_Z            2
_cell_length_a                   10.9189(6)
_cell_length_b                   12.3898(7)
_cell_length_c                   13.9206(7)
_cell_measurement_reflns_used    6615
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.9290
_cell_measurement_theta_min      3.4320
_cell_volume                     1631.17(18)
_computing_cell_refinement       'CrysAlisPro [1]'
_computing_data_collection       'CrysAlisPro [1]'
_computing_data_reduction        'CrysAlisPro [1]'
_computing_molecular_graphics    'WinGX and ORTEP [4]'
_computing_publication_material  'WinGX and ORTEP [4]'
_computing_structure_refinement  'SHELXL-2018 [3]'
_computing_structure_solution    'SHELXS [2]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28922
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.854
_diffrn_reflns_theta_min         2.927
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         8174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0536
_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)+(0.0536P)²+0.3930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1471
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5125
_reflns_number_total             8174
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2020-0101_suppl.cif
_cod_data_source_block           bmk1782
_cod_original_cell_volume        1631.17(17)
_cod_database_code               8105330
_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   0.954
_shelx_estimated_absorpt_t_max   0.990
_shelxl_version_number           2013-4
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
C1 C -0.0652(2) 1.03548(17) 0.20981(18) 0.0531(5) Uani 1 1 d . . . . .
C2 C 0.0136(2) 1.0813(2) 0.31873(19) 0.0632(6) Uani 1 1 d . . . . .
H2 H 0.0796 1.0508 0.3533 0.076 Uiso 1 1 calc R U . . .
C3 C -0.0061(3) 1.1727(2) 0.3763(2) 0.0751(7) Uani 1 1 d . . . . .
H3 H 0.0464 1.2043 0.4494 0.090 Uiso 1 1 calc R U . . .
C4 C -0.1037(3) 1.2152(2) 0.3237(3) 0.0798(8) Uani 1 1 d . . . . .
C5 C -0.1813(3) 1.1727(2) 0.2174(3) 0.0819(8) Uani 1 1 d . . . . .
H5 H -0.2469 1.2042 0.1840 0.098 Uiso 1 1 calc R U . . .
C6 C -0.1622(3) 1.0819(2) 0.1587(2) 0.0666(6) Uani 1 1 d . . . . .
H6 H -0.2144 1.0523 0.0854 0.080 Uiso 1 1 calc R U . . .
C7 C -0.0763(2) 0.82351(17) -0.00007(16) 0.0475(5) Uani 1 1 d . . . . .
C8 C -0.1439(2) 0.77381(18) -0.11474(16) 0.0485(5) Uani 1 1 d . . . . .
C9 C -0.2518(2) 0.8125(2) -0.18370(18) 0.0624(6) Uani 1 1 d . . . . .
H9A H -0.2839 0.7693 -0.2569 0.094 Uiso 0.5 1 calc R U P . .
H9B H -0.2120 0.8946 -0.1755 0.094 Uiso 0.5 1 calc R U P . .
H9C H -0.3288 0.7986 -0.1631 0.094 Uiso 0.5 1 calc R U P . .
H9D H -0.2659 0.8724 -0.1401 0.094 Uiso 0.5 1 calc R U P . .
H9E H -0.3378 0.7471 -0.2215 0.094 Uiso 0.5 1 calc R U P . .
H9F H -0.2210 0.8431 -0.2339 0.094 Uiso 0.5 1 calc R U P . .
C10 C -0.0023(2) 0.67330(17) -0.07684(15) 0.0485(5) Uani 1 1 d . . . . .
C11 C 0.2010(2) 0.51194(17) -0.03420(16) 0.0490(5) Uani 1 1 d . . . . .
H11 H 0.1660 0.4680 -0.1049 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3068(2) 0.48828(17) 0.04709(15) 0.0463(4) Uani 1 1 d . . . . .
C13 C 0.3629(2) 0.53847(17) 0.15536(16) 0.0490(5) Uani 1 1 d . . . . .
H13 H 0.3408 0.5958 0.1906 0.059 Uiso 1 1 calc R U . . .
C14 C 0.37430(19) 0.40734(16) 0.03449(16) 0.0453(4) Uani 1 1 d . . . . .
C15 C 0.5411(2) 0.51425(17) 0.31162(15) 0.0487(5) Uani 1 1 d . . . . .
C16 C 0.5546(3) 0.6107(2) 0.38528(18) 0.0672(6) Uani 1 1 d . . . . .
H16 H 0.5083 0.6609 0.3635 0.081 Uiso 1 1 calc R U . . .
C17 C 0.6375(3) 0.6319(2) 0.49149(19) 0.0737(7) Uani 1 1 d . . . . .
H17 H 0.6458 0.6966 0.5412 0.088 Uiso 1 1 calc R U . . .
C18 C 0.7076(3) 0.5604(2) 0.52529(19) 0.0681(6) Uani 1 1 d . . . . .
H18 H 0.7625 0.5753 0.5973 0.082 Uiso 1 1 calc R U . . .
C19 C 0.6956(3) 0.4658(2) 0.45117(19) 0.0718(7) Uani 1 1 d . . . . .
H19 H 0.7443 0.4171 0.4731 0.086 Uiso 1 1 calc R U . . .
C20 C 0.6123(2) 0.4419(2) 0.34454(18) 0.0631(6) Uani 1 1 d . . . . .
H20 H 0.6043 0.3772 0.2951 0.076 Uiso 1 1 calc R U . . .
C21 C 0.36078(19) 0.33054(17) -0.06326(15) 0.0457(4) Uani 1 1 d . . . . .
C22 C 0.4233(2) 0.24948(17) -0.07495(15) 0.0468(4) Uani 1 1 d . . . . .
C23 C 0.5108(3) 0.2049(2) 0.00457(18) 0.0662(6) Uani 1 1 d . . . . .
H23A H 0.4978 0.1258 -0.0282 0.099 Uiso 1 1 calc R U . . .
H23B H 0.4839 0.2069 0.0635 0.099 Uiso 1 1 calc R U . . .
H23C H 0.6071 0.2532 0.0298 0.099 Uiso 1 1 calc R U . . .
C24 C 0.4159(2) 0.12852(17) -0.24312(15) 0.0476(5) Uani 1 1 d . . . . .
C25 C 0.3142(2) 0.0480(2) -0.33609(18) 0.0630(6) Uani 1 1 d . . . . .
H25 H 0.2229 0.0463 -0.3592 0.076 Uiso 1 1 calc R U . . .
C26 C 0.3487(3) -0.0301(2) -0.39476(19) 0.0698(7) Uani 1 1 d . . . . .
H26 H 0.2795 -0.0842 -0.4577 0.084 Uiso 1 1 calc R U . . .
C27 C 0.4826(2) -0.03030(19) -0.36294(18) 0.0583(5) Uani 1 1 d . . . . .
C28 C 0.5833(2) 0.0531(2) -0.27103(18) 0.0615(6) Uani 1 1 d . . . . .
H28 H 0.6749 0.0557 -0.2487 0.074 Uiso 1 1 calc R U . . .
C29 C 0.5518(2) 0.13316(18) -0.21107(17) 0.0571(5) Uani 1 1 d . . . . .
H29 H 0.6216 0.1895 -0.1498 0.069 Uiso 1 1 calc R U . . .
C30 C 0.5189(3) -0.1182(2) -0.4260(2) 0.0829(8) Uani 1 1 d . . . . .
H30A H 0.5018 -0.1887 -0.4045 0.124 Uiso 1 1 calc R U . . .
H30B H 0.6157 -0.0862 -0.4130 0.124 Uiso 1 1 calc R U . . .
H30C H 0.4625 -0.1356 -0.5007 0.124 Uiso 1 1 calc R U . . .
C31 C 0.0442(3) 0.7709(3) 0.33095(18) 0.0695(7) Uani 1 1 d . . . . .
H31 H -0.0298 0.7803 0.3457 0.083 Uiso 1 1 calc R U . . .
C32 C -0.0335(3) 0.5739(3) 0.3463(2) 0.0951(10) Uani 1 1 d . . . . .
H32A H -0.1088 0.5959 0.3525 0.143 Uiso 1 1 calc R U . . .
H32B H 0.0158 0.5575 0.4106 0.143 Uiso 1 1 calc R U . . .
H32C H -0.0702 0.5053 0.2870 0.143 Uiso 1 1 calc R U . . .
C33 C 0.1734(3) 0.6491(2) 0.3047(2) 0.0761(7) Uani 1 1 d . . . . .
H33A H 0.1720 0.5717 0.3068 0.114 Uiso 0.5 1 calc R U P . .
H33B H 0.2613 0.7056 0.3561 0.114 Uiso 0.5 1 calc R U P . .
H33C H 0.1610 0.6565 0.2347 0.114 Uiso 0.5 1 calc R U P . .
H33D H 0.2242 0.7175 0.2916 0.114 Uiso 0.5 1 calc R U P . .
H33E H 0.1349 0.5836 0.2423 0.114 Uiso 0.5 1 calc R U P . .
H33F H 0.2352 0.6327 0.3637 0.114 Uiso 0.5 1 calc R U P . .
N1 N -0.04007(18) 0.94500(15) 0.15474(14) 0.0557(4) Uani 1 1 d . . . . .
H1 H 0.0180 0.9157 0.1892 0.067 Uiso 1 1 calc R U . . .
N2 N -0.10621(17) 0.90385(14) 0.04845(14) 0.0508(4) Uani 1 1 d . . . . .
N3 N -0.10567(18) 0.69380(15) -0.15508(13) 0.0521(4) Uani 1 1 d . . . . .
N4 N 0.05193(19) 0.59882(15) -0.10045(13) 0.0553(4) Uani 1 1 d . . . . .
N5 N 0.15491(18) 0.59240(15) -0.01024(13) 0.0538(4) Uani 1 1 d . . . . .
N6 N 0.45562(17) 0.48988(14) 0.20142(13) 0.0474(4) Uani 1 1 d . . . . .
N7 N 0.46462(17) 0.40833(14) 0.12807(13) 0.0490(4) Uani 1 1 d . . . . .
N8 N 0.28262(18) 0.33496(16) -0.16124(13) 0.0548(4) Uani 1 1 d . . . . .
N9 N 0.29397(18) 0.26183(16) -0.23395(14) 0.0565(4) Uani 1 1 d . . . . .
N10 N 0.38006(16) 0.20960(14) -0.18214(13) 0.0471(4) Uani 1 1 d . . . . .
N11 N 0.06142(19) 0.66921(19) 0.32940(15) 0.0652(5) Uani 1 1 d . . . . .
O1 O 0.11801(19) 0.85403(16) 0.31449(14) 0.0779(5) Uani 1 1 d . . . . .
S1 S 0.04514(5) 0.75770(5) 0.05506(4) 0.05228(16) Uani 1 1 d . . . . .
F1 F -0.1233(2) 1.30448(15) 0.38122(16) 0.1219(7) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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
C6 C1 C2 119.8(2) . .
C6 C1 N1 122.2(2) . .
C2 C1 N1 118.0(2) . .
C1 C2 C3 119.9(2) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 118.7(3) . .
C4 C3 H3 120.7 . .
C2 C3 H3 120.7 . .
C5 C4 C3 122.6(2) . .
C5 C4 F1 119.1(3) . .
C3 C4 F1 118.3(3) . .
C4 C5 C6 119.4(3) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C1 C6 C5 119.6(2) . .
C1 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
N2 C7 C8 121.80(18) . .
N2 C7 S1 128.51(16) . .
C8 C7 S1 109.69(15) . .
N3 C8 C7 116.60(18) . .
N3 C8 C9 121.30(19) . .
C7 C8 C9 122.10(19) . .
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 . .
C8 C9 H9D 109.5 . .
H9A C9 H9D 141.1 . .
H9B C9 H9D 56.3 . .
H9C C9 H9D 56.3 . .
C8 C9 H9E 109.5 . .
H9A C9 H9E 56.3 . .
H9B C9 H9E 141.1 . .
H9C C9 H9E 56.3 . .
H9D C9 H9E 109.5 . .
C8 C9 H9F 109.5 . .
H9A C9 H9F 56.3 . .
H9B C9 H9F 56.3 . .
H9C C9 H9F 141.1 . .
H9D C9 H9F 109.5 . .
H9E C9 H9F 109.5 . .
N4 C10 N3 121.41(18) . .
N4 C10 S1 124.22(16) . .
N3 C10 S1 114.37(15) . .
N5 C11 C12 121.07(19) . .
N5 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C13 C12 C14 104.02(17) . .
C13 C12 C11 127.33(19) . .
C14 C12 C11 128.63(19) . .
N6 C13 C12 107.84(17) . .
N6 C13 H13 126.1 . .
C12 C13 H13 126.1 . .
N7 C14 C12 111.67(17) . .
N7 C14 C21 118.84(17) . .
C12 C14 C21 129.45(18) . .
C20 C15 C16 119.7(2) . .
C20 C15 N6 119.72(18) . .
C16 C15 N6 120.55(19) . .
C15 C16 C17 119.4(2) . .
C15 C16 H16 120.3 . .
C17 C16 H16 120.3 . .
C18 C17 C16 121.5(2) . .
C18 C17 H17 119.3 . .
C16 C17 H17 119.3 . .
C17 C18 C19 118.7(2) . .
C17 C18 H18 120.6 . .
C19 C18 H18 120.6 . .
C18 C19 C20 120.9(2) . .
C18 C19 H19 119.5 . .
C20 C19 H19 119.5 . .
C15 C20 C19 119.7(2) . .
C15 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
N8 C21 C22 109.08(17) . .
N8 C21 C14 121.66(18) . .
C22 C21 C14 129.22(18) . .
N10 C22 C21 103.73(17) . .
N10 C22 C23 124.77(19) . .
C21 C22 C23 131.40(19) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 C29 120.00(19) . .
C25 C24 N10 119.49(18) . .
C29 C24 N10 120.48(17) . .
C24 C25 C26 119.5(2) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
C27 C26 C25 121.9(2) . .
C27 C26 H26 119.1 . .
C25 C26 H26 119.1 . .
C26 C27 C28 117.6(2) . .
C26 C27 C30 121.6(2) . .
C28 C27 C30 120.8(2) . .
C27 C28 C29 121.7(2) . .
C27 C28 H28 119.1 . .
C29 C28 H28 119.1 . .
C24 C29 C28 119.3(2) . .
C24 C29 H29 120.4 . .
C28 C29 H29 120.4 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O1 C31 N11 125.3(2) . .
O1 C31 H31 117.4 . .
N11 C31 H31 117.4 . .
N11 C32 H32A 109.5 . .
N11 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N11 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N11 C33 H33A 109.5 . .
N11 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N11 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N11 C33 H33D 109.5 . .
H33A C33 H33D 141.1 . .
H33B C33 H33D 56.3 . .
H33C C33 H33D 56.3 . .
N11 C33 H33E 109.5 . .
H33A C33 H33E 56.3 . .
H33B C33 H33E 141.1 . .
H33C C33 H33E 56.3 . .
H33D C33 H33E 109.5 . .
N11 C33 H33F 109.5 . .
H33A C33 H33F 56.3 . .
H33B C33 H33F 56.3 . .
H33C C33 H33F 141.1 . .
H33D C33 H33F 109.5 . .
H33E C33 H33F 109.5 . .
N2 N1 C1 120.13(18) . .
N2 N1 H1 119.9 . .
C1 N1 H1 119.9 . .
C7 N2 N1 118.40(17) . .
C8 N3 C10 111.57(17) . .
C10 N4 N5 112.28(17) . .
C11 N5 N4 111.49(17) . .
C13 N6 N7 111.98(16) . .
C13 N6 C15 128.71(17) . .
N7 N6 C15 119.30(16) . .
C14 N7 N6 104.48(15) . .
N9 N8 C21 109.09(16) . .
N8 N9 N10 107.14(15) . .
C22 N10 N9 110.95(16) . .
C22 N10 C24 130.10(17) . .
N9 N10 C24 118.90(16) . .
C31 N11 C33 119.6(2) . .
C31 N11 C32 121.8(2) . .
C33 N11 C32 118.5(2) . .
C7 S1 C10 87.75(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C6 1.382(3) .
C1 C2 1.385(3) .
C1 N1 1.397(3) .
C2 C3 1.388(3) .
C2 H2 0.9300 .
C3 C4 1.359(4) .
C3 H3 0.9300 .
C4 C5 1.351(4) .
C4 F1 1.367(3) .
C5 C6 1.387(3) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 N2 1.290(2) .
C7 C8 1.447(3) .
C7 S1 1.764(2) .
C8 N3 1.295(3) .
C8 C9 1.492(3) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C9 H9D 0.9600 .
C9 H9E 0.9600 .
C9 H9F 0.9600 .
C10 N4 1.282(2) .
C10 N3 1.389(3) .
C10 S1 1.777(2) .
C11 N5 1.280(3) .
C11 C12 1.449(3) .
C11 H11 0.9300 .
C12 C13 1.373(3) .
C12 C14 1.420(3) .
C13 N6 1.347(2) .
C13 H13 0.9300 .
C14 N7 1.334(2) .
C14 C21 1.463(3) .
C15 C20 1.374(3) .
C15 C16 1.378(3) .
C15 N6 1.424(2) .
C16 C17 1.378(3) .
C16 H16 0.9300 .
C17 C18 1.362(3) .
C17 H17 0.9300 .
C18 C19 1.372(3) .
C18 H18 0.9300 .
C19 C20 1.379(3) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 N8 1.358(2) .
C21 C22 1.378(3) .
C22 N10 1.357(2) .
C22 C23 1.486(3) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C25 1.374(3) .
C24 C29 1.377(3) .
C24 N10 1.430(2) .
C25 C26 1.377(3) .
C25 H25 0.9300 .
C26 C27 1.375(3) .
C26 H26 0.9300 .
C27 C28 1.377(3) .
C27 C30 1.509(3) .
C28 C29 1.383(3) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C31 O1 1.230(3) .
C31 N11 1.321(3) .
C31 H31 0.9300 .
C32 N11 1.453(3) .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 N11 1.450(3) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C33 H33D 0.9600 .
C33 H33E 0.9600 .
C33 H33F 0.9600 .
N1 N2 1.338(2) .
N1 H1 0.8600 .
N4 N5 1.401(2) .
N6 N7 1.363(2) .
N8 N9 1.307(2) .
N9 N10 1.358(2) .
