#------------------------------------------------------------------------------
#$Date: 2020-10-07 00:30:22 +0300 (Wed, 07 Oct 2020) $
#$Revision: 258180 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/74/1557472.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_1557472
loop_
_publ_author_name
Gómez-Paz,
Carballo,
Lago,
Vázquez-López,
_publ_section_title
;
 Metallosupramolecular Compounds Based on Copper(II/I) Chloride and Two
 Bis-Tetrazole Organosulfur Ligands
;
_journal_issue                   1
_journal_name_full               Chemistry
_journal_page_first              33
_journal_page_last               49
_journal_paper_doi               10.3390/chemistry2010005
_journal_volume                  2
_journal_year                    2020
_chemical_formula_moiety         'C10 H20 Cl6 Cu3 N16 O2 S4, 2(C4 H6 N2)'
_chemical_formula_sum            'C18 H32 Cl6 Cu3 N20 O2 S4'
_chemical_formula_weight         1092.19
_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     dual
_audit_creation_date             2019-10-09
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_cell_angle_alpha                64.067(2)
_cell_angle_beta                 79.492(2)
_cell_angle_gamma                82.134(2)
_cell_formula_units_Z            1
_cell_length_a                   6.7181(5)
_cell_length_b                   12.9961(9)
_cell_length_c                   12.9971(9)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.96
_cell_volume                     1001.29(12)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HeliosTM multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29257
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.576
_diffrn_reflns_theta_min         2.958
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.239
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1061 before and 0.0398 after correction.
The Ratio of minimum to maximum transmission is 0.8212.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.811
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             549
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         6158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0209
_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)+(0.0218P)²+0.5675P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0514
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5643
_reflns_number_total             6158
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            structures.cif
_cod_data_source_block           1.solv
_cod_depositor_comments
'Adding full bibliography for 1557471--1557474.cif.'
_cod_database_code               1557472
_shelx_shelxl_version_number     2017/1
_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_max   0.857
_shelx_estimated_absorpt_t_min   0.584
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O1(H1C,H1D)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C41(H41A,H41B,H41C), C22(H22A,H22B,H22C), C31(H31A,H31B,
 H31C)
;
_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
Cu1 Cu 0.70337(2) 0.23602(2) 0.04743(2) 0.00681(4) Uani 1 1 d . . . . .
Cu2 Cu 0.500000 1.000000 0.000000 0.00783(5) Uani 1 2 d S . P . .
Cl1 Cl 0.73533(5) 1.02694(2) 0.08966(3) 0.01024(6) Uani 1 1 d . . . . .
Cl3 Cl 0.38851(4) 0.24762(3) 0.14699(3) 0.00991(6) Uani 1 1 d . . . . .
Cl2 Cl 1.00158(4) 0.29897(3) -0.06401(3) 0.01135(6) Uani 1 1 d . . . . .
S1 S 0.46736(5) 0.48851(3) 0.17221(3) 0.00901(6) Uani 1 1 d . . . . .
S2 S 0.92924(5) 0.42412(3) 0.16244(3) 0.01016(6) Uani 1 1 d . . . . .
N8 N 0.82253(16) 0.21056(9) 0.19048(9) 0.0096(2) Uani 1 1 d . . . . .
N4 N 0.42849(16) 0.72248(9) 0.09727(9) 0.00791(19) Uani 1 1 d . . . . .
N3 N 0.47253(16) 0.80035(9) 0.13158(9) 0.00911(19) Uani 1 1 d . . . . .
N1 N 0.56910(16) 0.63672(9) 0.25252(9) 0.00826(19) Uani 1 1 d . . . . .
N5 N 0.96086(17) 0.20952(10) 0.32809(9) 0.0106(2) Uani 1 1 d . . . . .
N7 N 0.84113(18) 0.10118(10) 0.27364(10) 0.0132(2) Uani 1 1 d . . . . .
N2 N 0.55742(17) 0.74942(9) 0.22522(9) 0.0098(2) Uani 1 1 d . . . . .
N6 N 0.92656(18) 0.09988(10) 0.35564(10) 0.0139(2) Uani 1 1 d . . . . .
C11 C 0.49005(18) 0.61996(10) 0.17372(11) 0.0078(2) Uani 1 1 d . . . . .
C1 C 0.71114(19) 0.48071(11) 0.08640(11) 0.0095(2) Uani 1 1 d . . . . .
H1A H 0.698740 0.432931 0.046158 0.011 Uiso 1 1 calc R U . . .
H1B H 0.738123 0.558914 0.026334 0.011 Uiso 1 1 calc R U . . .
C21 C 0.89685(18) 0.27770(11) 0.22596(11) 0.0088(2) Uani 1 1 d . . . . .
N41 N 0.1657(2) 0.61312(14) 0.40822(13) 0.0307(3) Uani 1 1 d . . . . .
C42 C 0.0903(2) 0.69956(14) 0.35340(13) 0.0181(3) Uani 1 1 d . . . . .
C12 C 0.6586(2) 0.55455(11) 0.35488(11) 0.0131(2) Uani 1 1 d . . . . .
H12A H 0.806517 0.549467 0.335776 0.020 Uiso 1 1 calc R U . . .
H12B H 0.606907 0.479002 0.380488 0.020 Uiso 1 1 calc R U . . .
H12C H 0.622112 0.580183 0.416858 0.020 Uiso 1 1 calc R U . . .
C41 C -0.0060(2) 0.80955(13) 0.28292(13) 0.0197(3) Uani 1 1 d . . . . .
H41A H -0.005998 0.814755 0.205393 0.030 Uiso 1 1 calc R U . . .
H41B H 0.069207 0.871659 0.277484 0.030 Uiso 1 1 calc R U . . .
H41C H -0.146046 0.816306 0.318445 0.030 Uiso 1 1 calc R U . . .
N31 N 0.5169(3) 0.25889(14) 0.47422(14) 0.0357(4) Uani 1 1 d . . . . .
C22 C 1.0606(2) 0.23912(13) 0.40139(12) 0.0171(3) Uani 1 1 d . . . . .
H22A H 1.076093 0.171223 0.473863 0.026 Uiso 1 1 calc R U . . .
H22B H 0.978073 0.299688 0.418116 0.026 Uiso 1 1 calc R U . . .
H22C H 1.194499 0.266319 0.361430 0.026 Uiso 1 1 calc R U . . .
C32 C 0.5485(2) 0.16873(14) 0.54134(13) 0.0206(3) Uani 1 1 d . . . . .
C31 C 0.5902(3) 0.05339(15) 0.62807(16) 0.0312(4) Uani 1 1 d . . . . .
H31A H 0.727495 0.025082 0.607574 0.047 Uiso 1 1 calc R U . . .
H31B H 0.491610 0.002607 0.631401 0.047 Uiso 1 1 calc R U . . .
H31C H 0.579550 0.054834 0.703650 0.047 Uiso 1 1 calc R U . . .
O1 O 0.27111(14) 1.05423(8) 0.09185(8) 0.01154(18) Uani 1 1 d . . . . .
H1C H 0.166241 1.083537 0.052773 0.017 Uiso 1 1 d R U . . .
H1D H 0.306511 1.112979 0.100562 0.017 Uiso 1 1 d 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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
_geom_angle_publ_flag
Cl3 Cu1 Cl1 100.253(12) . 1_545 ?
Cl2 Cu1 Cl1 102.660(12) . 1_545 ?
Cl2 Cu1 Cl3 157.082(13) . . ?
N8 Cu1 Cl1 93.94(3) . 1_545 ?
N8 Cu1 Cl3 87.76(3) . . ?
N8 Cu1 Cl2 90.23(3) . . ?
N8 Cu1 N4 174.19(4) . 2_665 ?
N4 Cu1 Cl1 91.57(3) 2_665 1_545 ?
N4 Cu1 Cl3 89.45(3) 2_665 . ?
N4 Cu1 Cl2 90.35(3) 2_665 . ?
Cl1 Cu2 Cl1 180.000(14) 2_675 . ?
Cl1 Cu2 N3 94.02(3) 2_675 2_675 ?
Cl1 Cu2 N3 85.98(3) 2_675 . ?
Cl1 Cu2 N3 85.98(3) . 2_675 ?
Cl1 Cu2 N3 94.02(3) . . ?
N3 Cu2 N3 180.0 2_675 . ?
O1 Cu2 Cl1 88.06(3) 2_675 . ?
O1 Cu2 Cl1 88.06(3) . 2_675 ?
O1 Cu2 Cl1 91.94(3) . . ?
O1 Cu2 Cl1 91.94(3) 2_675 2_675 ?
O1 Cu2 N3 86.20(4) . 2_675 ?
O1 Cu2 N3 93.80(4) . . ?
O1 Cu2 N3 93.80(4) 2_675 2_675 ?
O1 Cu2 N3 86.20(4) 2_675 . ?
O1 Cu2 O1 180.00(5) . 2_675 ?
Cu2 Cl1 Cu1 106.772(12) . 1_565 ?
C11 S1 C1 97.66(6) . . ?
C21 S2 C1 101.58(6) . . ?
N7 N8 Cu1 118.08(8) . . ?
C21 N8 Cu1 135.06(9) . . ?
C21 N8 N7 106.84(10) . . ?
N3 N4 Cu1 124.09(8) . 2_665 ?
C11 N4 Cu1 129.40(9) . 2_665 ?
C11 N4 N3 106.50(10) . . ?
N4 N3 Cu2 121.75(8) . . ?
N2 N3 Cu2 124.31(8) . . ?
N2 N3 N4 110.45(10) . . ?
N2 N1 C11 109.15(10) . . ?
N2 N1 C12 120.30(10) . . ?
C11 N1 C12 130.56(11) . . ?
N6 N5 C22 121.64(11) . . ?
C21 N5 N6 108.93(11) . . ?
C21 N5 C22 129.38(12) . . ?
N6 N7 N8 109.99(11) . . ?
N3 N2 N1 106.54(10) . . ?
N7 N6 N5 107.06(10) . . ?
N4 C11 S1 125.96(10) . . ?
N4 C11 N1 107.36(10) . . ?
N1 C11 S1 126.67(9) . . ?
S1 C1 H1A 108.0 . . ?
S1 C1 H1B 108.0 . . ?
S2 C1 S1 117.08(7) . . ?
S2 C1 H1A 108.0 . . ?
S2 C1 H1B 108.0 . . ?
H1A C1 H1B 107.3 . . ?
N8 C21 S2 132.15(10) . . ?
N8 C21 N5 107.17(11) . . ?
N5 C21 S2 120.61(10) . . ?
N41 C42 C41 179.63(18) . . ?
N1 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
N1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N31 C32 C31 179.4(2) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Cu2 O1 H1C 110.6 . . ?
Cu2 O1 H1D 110.4 . . ?
H1C O1 H1D 103.4 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.5119(4) 1_545 ?
Cu1 Cl3 2.2927(3) . ?
Cu1 Cl2 2.2660(4) . ?
Cu1 N8 2.0346(11) . ?
Cu1 N4 2.0500(11) 2_665 ?
Cu2 Cl1 2.2716(3) . ?
Cu2 Cl1 2.2716(3) 2_675 ?
Cu2 N3 2.4137(11) . ?
Cu2 N3 2.4136(11) 2_675 ?
Cu2 O1 2.0140(9) 2_675 ?
Cu2 O1 2.0140(9) . ?
S1 C11 1.7446(12) . ?
S1 C1 1.8231(13) . ?
S2 C1 1.8061(13) . ?
S2 C21 1.7389(13) . ?
N8 N7 1.3643(15) . ?
N8 C21 1.3336(16) . ?
N4 N3 1.3547(14) . ?
N4 C11 1.3322(16) . ?
N3 N2 1.2999(15) . ?
N1 N2 1.3422(15) . ?
N1 C11 1.3430(16) . ?
N1 C12 1.4645(16) . ?
N5 N6 1.3510(16) . ?
N5 C21 1.3444(16) . ?
N5 C22 1.4587(17) . ?
N7 N6 1.2923(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N41 C42 1.141(2) . ?
C42 C41 1.456(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
N31 C32 1.133(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C32 C31 1.455(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O1 H1C 0.8873 . ?
O1 H1D 0.8874 . ?
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
_geom_hbond_publ_flag
C1 H1A S1 0.99 2.94 3.6136(13) 126.0 2_665 yes
C1 H1B Cl3 0.99 2.70 3.5835(13) 149.1 2_665 yes
C1 H1B Cl2 0.99 2.95 3.5478(13) 119.9 2_765 yes
C1 H1B S2 0.99 2.95 3.5065(13) 116.3 2_765 yes
C12 H12B N31 0.98 2.68 3.650(2) 170.0 . yes
C12 H12C N41 0.98 2.95 3.221(2) 96.9 2_666 yes
C41 H41A Cl1 0.98 2.98 3.3693(15) 104.8 1_455 yes
C41 H41A Cl2 0.98 2.81 3.6815(16) 148.3 2_665 yes
C22 H22C Cl3 0.98 2.95 3.5901(15) 123.9 1_655 yes
C31 H31A N6 0.98 2.64 3.559(2) 156.5 2_756 yes
C31 H31B N7 0.98 2.59 3.473(2) 150.1 2_656 yes
C31 H31C Cl1 0.98 2.98 3.6987(18) 131.3 2_666 yes
C31 H31C O1 0.98 2.71 3.536(2) 141.7 2_666 yes
O1 H1C Cl1 0.89 2.99 3.6713(10) 135.4 1_455 yes
O1 H1C Cl2 0.89 2.72 3.4096(10) 135.1 1_465 yes
O1 H1D Cl3 0.89 2.24 3.1268(10) 172.7 1_565 yes
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
_geom_torsion_publ_flag
Cu1 N8 N7 N6 177.39(9) . . . . ?
Cu1 N8 C21 S2 -0.7(2) . . . . ?
Cu1 N8 C21 N5 -177.69(9) . . . . ?
Cu1 N4 N3 Cu2 -19.46(13) 2_665 . . . ?
Cu1 N4 N3 N2 -179.20(8) 2_665 . . . ?
Cu1 N4 C11 S1 -1.81(17) 2_665 . . . ?
Cu1 N4 C11 N1 179.19(8) 2_665 . . . ?
Cu2 N3 N2 N1 -159.10(8) . . . . ?
N8 N7 N6 N5 1.37(14) . . . . ?
N4 N3 N2 N1 0.01(13) . . . . ?
N3 N4 C11 S1 179.16(9) . . . . ?
N3 N4 C11 N1 0.16(13) . . . . ?
N7 N8 C21 S2 177.60(10) . . . . ?
N7 N8 C21 N5 0.62(13) . . . . ?
N2 N1 C11 S1 -179.14(9) . . . . ?
N2 N1 C11 N4 -0.15(13) . . . . ?
N6 N5 C21 S2 -177.21(9) . . . . ?
N6 N5 C21 N8 0.19(14) . . . . ?
C11 S1 C1 S2 84.44(8) . . . . ?
C11 N4 N3 Cu2 159.64(8) . . . . ?
C11 N4 N3 N2 -0.11(13) . . . . ?
C11 N1 N2 N3 0.08(13) . . . . ?
C1 S1 C11 N4 90.83(11) . . . . ?
C1 S1 C11 N1 -90.36(11) . . . . ?
C1 S2 C21 N8 34.78(14) . . . . ?
C1 S2 C21 N5 -148.57(10) . . . . ?
C21 S2 C1 S1 77.15(8) . . . . ?
C21 N8 N7 N6 -1.27(14) . . . . ?
C21 N5 N6 N7 -0.97(14) . . . . ?
C12 N1 N2 N3 179.95(11) . . . . ?
C12 N1 C11 S1 1.01(19) . . . . ?
C12 N1 C11 N4 180.00(12) . . . . ?
C22 N5 N6 N7 -178.61(12) . . . . ?
C22 N5 C21 S2 0.20(19) . . . . ?
C22 N5 C21 N8 177.59(12) . . . . ?
