#------------------------------------------------------------------------------
#$Date: 2022-09-27 12:26:09 +0300 (Tue, 27 Sep 2022) $
#$Revision: 278211 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/58/8105880.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_8105880
loop_
_publ_author_name
'Ling, Ning'
'Wang, Xia'
'Zhang, Ya-Wen'
'Zhao, Tian-Tian'
'Ruan, Yuan'
'Yang, Jing'
_publ_section_title
;
 Crystal structure of
 dimethanol-bis(1-((2-methyl-1H-benzo[d]imidazol-1-yl)methyl)-1H-benzo[d][1,2,3]triazole-\kN)-bis(thiocyanato-\kN)cadmium(II)
 C34H34CdN12O2S2
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              881
_journal_page_last               882
_journal_paper_doi               10.1515/ncrs-2019-0068
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C34 H34 Cd N12 O2 S2'
_chemical_formula_sum            'C34 H34 Cd N12 O2 S2'
_chemical_formula_weight         819.25
_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
_atom_sites_solution_primary     iterative
_cell_angle_alpha                113.022(7)
_cell_angle_beta                 96.919(6)
_cell_angle_gamma                104.526(6)
_cell_formula_units_Z            1
_cell_length_a                   9.6872(6)
_cell_length_b                   10.4523(7)
_cell_length_c                   10.8422(9)
_cell_measurement_reflns_used    2744
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.5820
_cell_measurement_theta_min      4.5200
_cell_volume                     948.19(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -52.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000   57.0000 -180.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega -102.00  -15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  -57.0000   30.0000 87

#__ type_ start__ end____ width___ exp.time_
  3 omega -108.00  -32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000  -90.0000 76

#__ type_ start__ end____ width___ exp.time_
  4 omega -108.00  -32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5000  178.0000 -180.0000 76

#__ type_ start__ end____ width___ exp.time_
  5 omega   24.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7015  -99.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
  6 omega   32.00   57.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7015  -77.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   15.00   84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7015 -121.0000  100.0000 69

#__ type_ start__ end____ width___ exp.time_
  8 omega  -11.00   14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7015  -77.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   58.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7015  178.0000   90.0000 53

#__ type_ start__ end____ width___ exp.time_
 10 omega   78.00  105.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7015   77.0000  150.0000 27

#__ type_ start__ end____ width___ exp.time_
 11 omega   19.00  106.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7015   37.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
 12 omega   66.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7015  178.0000  -90.0000 45

#__ type_ start__ end____ width___ exp.time_
 13 omega  -32.00   44.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7015  -57.0000 -120.0000 76

#__ type_ start__ end____ width___ exp.time_
 14 omega   14.00   41.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       36.7015  -99.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 15 omega   67.00  166.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -120.0000 99

#__ type_ start__ end____ width___ exp.time_
 16 omega   42.00   99.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 57

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00   78.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 39

#__ type_ start__ end____ width___ exp.time_
 18 omega   44.00  107.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 63

#__ type_ start__ end____ width___ exp.time_
 19 omega  153.00  178.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 20 omega   38.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   60.0000 53

#__ type_ start__ end____ width___ exp.time_
 21 omega   41.00  104.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 63

#__ type_ start__ end____ width___ exp.time_
 22 omega   89.00  134.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000  -90.0000 45

#__ type_ start__ end____ width___ exp.time_
 23 omega   58.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -150.0000 33

#__ type_ start__ end____ width___ exp.time_
 24 omega   42.00   74.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  120.0000 32

#__ type_ start__ end____ width___ exp.time_
 25 omega   45.00  108.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000  -30.0000 63

#__ type_ start__ end____ width___ exp.time_
 26 omega   42.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -60.0000 49

#__ type_ start__ end____ width___ exp.time_
 27 omega  124.00  174.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  120.0000 50

#__ type_ start__ end____ width___ exp.time_
 28 omega   92.00  119.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   30.0000  120.0000 27

#__ type_ start__ end____ width___ exp.time_
 29 omega   37.00   74.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 37

#__ type_ start__ end____ width___ exp.time_
 30 omega   39.00  113.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -120.0000 74

#__ type_ start__ end____ width___ exp.time_
 31 omega  143.00  170.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   61.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
 32 omega   39.00  107.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -120.0000 68

#__ type_ start__ end____ width___ exp.time_
 33 omega  100.00  139.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  -60.0000 39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0691649000
_diffrn_orient_matrix_UB_12      0.0626815000
_diffrn_orient_matrix_UB_13      0.1215818000
_diffrn_orient_matrix_UB_21      -0.1543168000
_diffrn_orient_matrix_UB_22      -0.0791417000
_diffrn_orient_matrix_UB_23      -0.0992891000
_diffrn_orient_matrix_UB_31      -0.0109036000
_diffrn_orient_matrix_UB_32      -0.1360334000
_diffrn_orient_matrix_UB_33      0.0268450000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6842
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.066
_diffrn_reflns_theta_max         67.066
_diffrn_reflns_theta_min         4.571
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.033
_exptl_absorpt_correction_T_max  0.706
_exptl_absorpt_correction_T_min  0.348
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       plate
_exptl_crystal_F_000             418
_exptl_crystal_size_max          0.3319
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.0908
_refine_diff_density_max         1.963
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.131
_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     237
_refine_ls_number_reflns         3378
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0932P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1511
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3129
_reflns_number_total             3378
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0068_suppl.cif
_cod_data_source_block           a
_cod_original_cell_volume        948.20(13)
_cod_database_code               8105880
_chemical_oxdiff_formula         C34H34O2N12Cd1S2
_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.
;
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1A
 0.85 with sigma of 0.01
 C17-H1A
 1.89388 with sigma of 0.02
 Cd1-H1A
 2.971326 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C12(H12), C13(H13), C14(H14), C15(H15)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.3886(5) 0.7208(5) 0.1441(6) 0.0498(11) Uani 1 1 d . . . . .
H1 H 0.3229 0.7646 0.1224 0.060 Uiso 1 1 calc R . . . .
C2 C 0.3565(6) 0.6352(6) 0.2135(6) 0.0618(14) Uani 1 1 d . . . . .
H2 H 0.2680 0.6222 0.2397 0.074 Uiso 1 1 calc R . . . .
C3 C 0.4538(7) 0.5675(6) 0.2453(6) 0.0611(14) Uani 1 1 d . . . . .
H3 H 0.4288 0.5106 0.2922 0.073 Uiso 1 1 calc R . . . .
C4 C 0.5870(6) 0.5838(6) 0.2083(6) 0.0531(12) Uani 1 1 d . . . . .
H4 H 0.6513 0.5373 0.2270 0.064 Uiso 1 1 calc R . . . .
C5 C 0.6192(5) 0.6732(5) 0.1416(5) 0.0425(10) Uani 1 1 d . . . . .
C6 C 0.5222(5) 0.7392(5) 0.1081(5) 0.0408(9) Uani 1 1 d . . . . .
C7 C 0.7114(5) 0.7992(5) 0.0303(5) 0.0411(9) Uani 1 1 d . . . . .
C8 C 0.8150(6) 0.8592(7) -0.0396(7) 0.0590(13) Uani 1 1 d . . . . .
H8A H 0.8405 0.7809 -0.1049 0.088 Uiso 1 1 calc GR . . . .
H8B H 0.9024 0.9315 0.0280 0.088 Uiso 1 1 calc GR . . . .
H8C H 0.7690 0.9041 -0.0871 0.088 Uiso 1 1 calc GR . . . .
C9 C 0.8723(5) 0.6734(5) 0.1036(5) 0.0448(10) Uani 1 1 d . . . . .
H9A H 0.9010 0.6482 0.0166 0.054 Uiso 1 1 calc R . . . .
H9B H 0.8509 0.5868 0.1204 0.054 Uiso 1 1 calc R . . . .
C10 C 1.0376(5) 0.8235(5) 0.3516(5) 0.0446(10) Uani 1 1 d . . . . .
C11 C 1.1727(6) 0.9340(6) 0.3987(5) 0.0514(11) Uani 1 1 d . . . . .
C12 C 1.2557(7) 0.9931(7) 0.5347(6) 0.0659(15) Uani 1 1 d . . . . .
H12 H 1.3469 1.0661 0.5663 0.079 Uiso 1 1 calc R . . . .
C13 C 1.1964(8) 0.9385(7) 0.6180(6) 0.0693(17) Uani 1 1 d . . . . .
H13 H 1.2482 0.9754 0.7093 0.083 Uiso 1 1 calc R . . . .
C14 C 1.0589(8) 0.8278(7) 0.5704(6) 0.0688(17) Uani 1 1 d . . . . .
H14 H 1.0232 0.7939 0.6317 0.083 Uiso 1 1 calc R . . . .
C15 C 0.9758(7) 0.7679(6) 0.4387(5) 0.0573(13) Uani 1 1 d . . . . .
H15 H 0.8845 0.6953 0.4083 0.069 Uiso 1 1 calc R . . . .
C16 C 0.8291(5) 1.2665(5) 0.1450(5) 0.0450(10) Uani 1 1 d . . . . .
C17 C 0.5278(10) 1.2346(8) 0.3350(9) 0.095(2) Uani 1 1 d D . . . .
H17A H 0.4580 1.2864 0.3413 0.142 Uiso 1 1 calc GR . . . .
H17B H 0.6129 1.2842 0.3141 0.142 Uiso 1 1 calc GR . . . .
H17C H 0.5566 1.2317 0.4215 0.142 Uiso 1 1 calc GR . . . .
Cd1 Cd 0.5000 1.0000 0.0000 0.04375(19) Uani 1 2 d DS T P . .
N1 N 0.5841(4) 0.8183(4) 0.0384(4) 0.0423(8) Uani 1 1 d . . . . .
N2 N 0.7396(4) 0.7134(4) 0.0913(4) 0.0410(8) Uani 1 1 d . . . . .
N3 N 0.9955(4) 0.7905(5) 0.2144(4) 0.0444(8) Uani 1 1 d . . . . .
N4 N 1.0969(5) 0.8757(5) 0.1804(5) 0.0547(10) Uani 1 1 d . . . . .
N5 N 1.2036(5) 0.9639(6) 0.2904(5) 0.0631(12) Uani 1 1 d . . . . .
N6 N 0.7281(5) 1.1644(5) 0.0932(5) 0.0610(12) Uani 1 1 d . . . . .
O1 O 0.4623(4) 1.0878(4) 0.2279(4) 0.0586(9) Uani 1 1 d D . . . .
H1A H 0.395(5) 1.042(3) 0.253(3) 0.088 Uiso 1 1 d DR . . . .
S1 S 0.97404(16) 1.41250(14) 0.21995(16) 0.0637(4) 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 0.0181 0.0091 '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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3 -6 4 0.1928 3.3289 -5.9868 4.0991 -0.1071 -0.4469 0.8881
-2 7 -4 0.1256 -1.5481 6.6193 -4.0608 0.0283 0.1182 -0.9926
5 0 1 0.0808 5.4456 0.3850 0.9874 -0.2325 -0.9689 -0.0852
3 -1 -6 0.0746 2.7613 -0.8228 -5.9781 -0.9694 0.2326 -0.0787
-3 0 6 0.0580 -2.6605 0.2619 6.2451 0.9597 -0.2302 0.1610
-2 -6 3 0.1408 -2.0016 -6.0003 3.0036 0.1275 0.4855 0.9187
5 0 -4 0.0679 5.0019 0.0018 -4.0106 -0.8335 -0.3738 -0.1624
-5 -1 4 0.0010 -5.0020 -1.0018 4.0104 0.7708 0.4530 0.2985
5 -5 0 0.1837 5.0003 -4.9966 -0.0097 -0.6602 -0.3752 0.6249
-3 -1 -4 0.1287 -2.9991 -1.0039 -3.9969 -0.3414 0.9391 0.0620
-1 1 6 0.0395 -1.0021 1.0019 6.0048 0.8622 -0.5209 0.0358
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
C2 C1 H1 121.2 . .
C2 C1 C6 117.7(5) . .
C6 C1 H1 121.2 . .
C1 C2 H2 119.2 . .
C1 C2 C3 121.6(5) . .
C3 C2 H2 119.2 . .
C2 C3 H3 119.4 . .
C4 C3 C2 121.2(5) . .
C4 C3 H3 119.4 . .
C3 C4 H4 121.7 . .
C3 C4 C5 116.5(5) . .
C5 C4 H4 121.7 . .
C4 C5 C6 122.6(5) . .
N2 C5 C4 131.9(5) . .
N2 C5 C6 105.5(4) . .
C1 C6 C5 120.4(4) . .
C1 C6 N1 130.5(4) . .
C5 C6 N1 109.0(4) . .
N1 C7 C8 125.2(4) . .
N1 C7 N2 112.2(4) . .
N2 C7 C8 122.5(4) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8B 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
H9A C9 H9B 107.7 . .
N2 C9 H9A 108.9 . .
N2 C9 H9B 108.9 . .
N2 C9 N3 113.2(4) . .
N3 C9 H9A 108.9 . .
N3 C9 H9B 108.9 . .
C11 C10 C15 121.9(5) . .
N3 C10 C11 104.0(4) . .
N3 C10 C15 134.1(5) . .
C10 C11 C12 121.4(5) . .
N5 C11 C10 108.3(4) . .
N5 C11 C12 130.3(6) . .
C11 C12 H12 121.7 . .
C13 C12 C11 116.6(6) . .
C13 C12 H12 121.7 . .
C12 C13 H13 119.1 . .
C12 C13 C14 121.9(5) . .
C14 C13 H13 119.1 . .
C13 C14 H14 118.5 . .
C15 C14 C13 122.9(6) . .
C15 C14 H14 118.5 . .
C10 C15 H15 122.3 . .
C14 C15 C10 115.4(6) . .
C14 C15 H15 122.3 . .
N6 C16 S1 179.7(5) . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O1 C17 H17A 109.5 . .
O1 C17 H17B 109.5 . .
O1 C17 H17C 109.5 . .
N1 Cd1 N1 180.00(16) . 2_675
N6 Cd1 N1 90.87(15) . .
N6 Cd1 N1 89.13(15) 2_675 .
N6 Cd1 N1 90.87(15) 2_675 2_675
N6 Cd1 N1 89.13(15) . 2_675
N6 Cd1 N6 180.0 . 2_675
N6 Cd1 O1 92.99(16) 2_675 .
N6 Cd1 O1 92.99(16) . 2_675
N6 Cd1 O1 87.01(16) 2_675 2_675
N6 Cd1 O1 87.01(16) . .
O1 Cd1 N1 90.88(14) 2_675 .
O1 Cd1 N1 89.12(14) 2_675 2_675
O1 Cd1 N1 90.88(14) . 2_675
O1 Cd1 N1 89.12(14) . .
O1 Cd1 O1 180.0 2_675 .
C6 N1 Cd1 125.1(3) . .
C7 N1 C6 106.0(4) . .
C7 N1 Cd1 127.1(3) . .
C5 N2 C9 126.2(4) . .
C7 N2 C5 107.3(4) . .
C7 N2 C9 126.4(4) . .
C10 N3 C9 131.2(4) . .
N4 N3 C9 118.0(4) . .
N4 N3 C10 110.4(4) . .
N5 N4 N3 108.7(4) . .
N4 N5 C11 108.6(5) . .
C16 N6 Cd1 166.8(5) . .
C17 O1 Cd1 126.0(4) . .
C17 O1 H1A 108.3(16) . .
Cd1 O1 H1A 124.7(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 H1 0.9300 .
C1 C2 1.381(7) .
C1 C6 1.386(7) .
C2 H2 0.9300 .
C2 C3 1.398(9) .
C3 H3 0.9300 .
C3 C4 1.386(8) .
C4 H4 0.9300 .
C4 C5 1.388(7) .
C5 C6 1.390(7) .
C5 N2 1.386(6) .
C6 N1 1.401(6) .
C7 C8 1.488(7) .
C7 N1 1.306(6) .
C7 N2 1.364(6) .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 N2 1.456(6) .
C9 N3 1.462(6) .
C10 C11 1.388(7) .
C10 C15 1.406(7) .
C10 N3 1.371(6) .
C11 C12 1.398(7) .
C11 N5 1.374(7) .
C12 H12 0.9300 .
C12 C13 1.355(10) .
C13 H13 0.9300 .
C13 C14 1.405(10) .
C14 H14 0.9300 .
C14 C15 1.361(8) .
C15 H15 0.9300 .
C16 N6 1.134(7) .
C16 S1 1.625(5) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C17 O1 1.430(8) .
Cd1 N1 2.399(4) 2_675
Cd1 N1 2.399(4) .
Cd1 N6 2.249(4) .
Cd1 N6 2.249(4) 2_675
Cd1 O1 2.386(4) 2_675
Cd1 O1 2.386(4) .
N3 N4 1.341(6) .
N4 N5 1.306(6) .
O1 H1A 0.852(9) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A N5 0.852(9) 1.98(3) 2.808(6) 163(7) 1_455
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 C2 C3 C4 0.0(9) . . . .
C1 C6 N1 C7 -179.6(5) . . . .
C1 C6 N1 Cd1 15.0(7) . . . .
C2 C1 C6 C5 -0.1(7) . . . .
C2 C1 C6 N1 179.9(5) . . . .
C2 C3 C4 C5 1.6(8) . . . .
C3 C4 C5 C6 -2.4(7) . . . .
C3 C4 C5 N2 179.8(5) . . . .
C4 C5 C6 C1 1.7(7) . . . .
C4 C5 C6 N1 -178.3(4) . . . .
C4 C5 N2 C7 177.7(5) . . . .
C4 C5 N2 C9 -3.2(8) . . . .
C5 C6 N1 C7 0.4(5) . . . .
C5 C6 N1 Cd1 -165.0(3) . . . .
C6 C1 C2 C3 -0.7(8) . . . .
C6 C5 N2 C7 -0.4(5) . . . .
C6 C5 N2 C9 178.8(4) . . . .
C8 C7 N1 C6 178.0(5) . . . .
C8 C7 N1 Cd1 -17.1(7) . . . .
C8 C7 N2 C5 -178.0(5) . . . .
C8 C7 N2 C9 2.9(7) . . . .
C9 N3 N4 N5 -174.3(4) . . . .
C10 C11 C12 C13 -0.9(8) . . . .
C10 C11 N5 N4 -1.5(6) . . . .
C10 N3 N4 N5 -0.3(6) . . . .
C11 C10 C15 C14 -1.3(8) . . . .
C11 C10 N3 C9 172.3(4) . . . .
C11 C10 N3 N4 -0.6(5) . . . .
C11 C12 C13 C14 0.3(9) . . . .
C12 C11 N5 N4 176.4(6) . . . .
C12 C13 C14 C15 -0.1(10) . . . .
C13 C14 C15 C10 0.6(9) . . . .
C15 C10 C11 C12 1.5(8) . . . .
C15 C10 C11 N5 179.7(5) . . . .
C15 C10 N3 C9 -5.8(9) . . . .
C15 C10 N3 N4 -178.7(5) . . . .
N1 C7 N2 C5 0.6(5) . . . .
N1 C7 N2 C9 -178.5(4) . . . .
N2 C5 C6 C1 180.0(4) . . . .
N2 C5 C6 N1 0.0(5) . . . .
N2 C7 N1 C6 -0.6(5) . . . .
N2 C7 N1 Cd1 164.3(3) . . . .
N2 C9 N3 C10 89.1(6) . . . .
N2 C9 N3 N4 -98.4(5) . . . .
N3 C9 N2 C5 -100.3(5) . . . .
N3 C9 N2 C7 78.7(6) . . . .
N3 C10 C11 C12 -176.9(5) . . . .
N3 C10 C11 N5 1.2(5) . . . .
N3 C10 C15 C14 176.6(5) . . . .
N3 N4 N5 C11 1.1(6) . . . .
N5 C11 C12 C13 -178.6(6) . . . .
