#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/33/4313383.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_4313383
loop_
_publ_author_name
'Maria Careri'
'Lisa Elviri'
'Maurizio Lanfranchi'
'Luciano Marchiò'
'Clara Mora'
'Maria Angela Pellinghelli'
_publ_contact_author
;
     Dr. Luciano Marchiò
     Dip. Chimica Generale ed Inorganica, Chimica Analitica,
     Chimica Fisica. Parco Area Scienze 17/a. Parma. Italy
;
_publ_contact_author_address
;    Dip. Chimica Generale ed Inorganica, Chimica Analitica,
     Chimica Fisica. Parco Area Scienze 17/a. Parma. Italy
;
_publ_contact_author_email       marchio@unipr.it
_publ_contact_author_fax         '+39 0521 905557'
_publ_contact_author_phone       '+39 0521 905424'
_publ_section_title
;
 Versatile Ligand Behavior of
 Hydrotris(4-ethyl-3-methyl-5-thioxo-1,2,4-triazolyl)borate. Syntheses and
 Crystal Structures of Cu(I) and Bi(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2109
_journal_page_last               2114
_journal_paper_doi               10.1021/ic025939v
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C30 H50 B2 Cu2 N18 S6,2.5(C2H3N),0.5(H2O)'
_chemical_formula_sum            'C35 H58.5 B2 Cu2 N20.5 O0.5 S6'
_chemical_formula_weight         1115.58
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.324(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9830(10)
_cell_length_b                   22.113(2)
_cell_length_c                   20.134(2)
_cell_measurement_reflns_used    8977
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      1.37
_cell_volume                     5291.6(8)
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep3 for windows'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Bruker AXS Smart 1000'
_diffrn_measurement_method       Omega-scan
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0668
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20182
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.090
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         9351
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0615P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                5721
_reflns_number_total             9351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025939vsi20021128_101736_1.cif
_cod_data_source_block           cm65
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C35 H58.50 B2 Cu2 N20.50 O0.50 S6'
_cod_database_code               4313383
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.6215(8) 0.1018(4) 0.3097(4) 0.167(3) Uani 1 1 d . . .
H1A1 H 0.5976 0.0809 0.3472 0.251 Uiso 1 1 calc R . .
H1A2 H 0.6844 0.1274 0.3249 0.251 Uiso 1 1 calc R . .
H1A3 H 0.6435 0.0729 0.2782 0.251 Uiso 1 1 calc R . .
C2A C 0.5291(10) 0.1386(4) 0.2774(4) 0.136(3) Uani 1 1 d . . .
N1A N 0.4602(8) 0.1660(4) 0.2496(4) 0.178(3) Uani 1 1 d . . .
O1W O 0.805(3) 0.1508(16) 0.1731(18) 0.157(15) Uiso 0.25 1 d P A 1
O2W O 0.698(2) 0.2240(10) 0.1032(11) 0.125(9) Uiso 0.25 1 d P B 2
C2B C 0.7959(15) 0.1600(8) 0.1501(12) 0.20(3) Uani 0.50 1 d PD C 3
N1B N 0.7410(14) 0.1983(8) 0.1344(11) 0.133(6) Uani 0.50 1 d PD C 3
C1B C 0.8551(12) 0.1068(7) 0.1773(8) 0.106(6) Uani 0.50 1 d PD C 3
H1B1 H 0.8018 0.0774 0.1889 0.158 Uiso 0.50 1 calc PR C 3
H1B2 H 0.9051 0.1176 0.2166 0.158 Uiso 0.50 1 calc PR C 3
H1B3 H 0.8977 0.0899 0.1445 0.158 Uiso 0.50 1 calc PR C 3
N1C N 0.4883(7) 0.2737(4) 0.8031(4) 0.197(4) Uani 1 1 d . . .
C2C C 0.4253(6) 0.2601(3) 0.8375(4) 0.113(2) Uani 1 1 d . . .
C1C C 0.3547(6) 0.2418(3) 0.8858(4) 0.143(3) Uani 1 1 d . . .
H1C1 H 0.3501 0.1985 0.8865 0.215 Uiso 1 1 calc R . .
H1C2 H 0.2808 0.2585 0.8742 0.215 Uiso 1 1 calc R . .
H1C3 H 0.3857 0.2562 0.9293 0.215 Uiso 1 1 calc R . .
C11 C 0.4061(3) -0.37412(15) 0.48859(17) 0.0391(8) Uani 1 1 d . . .
C13 C 0.1961(3) -0.51014(16) 0.49273(17) 0.0360(8) Uani 1 1 d . . .
C14 C 0.1663(3) -0.05152(16) 0.54776(16) 0.0381(8) Uani 1 1 d . . .
C15 C 0.5015(3) -0.16450(15) 0.50026(17) 0.0371(8) Uani 1 1 d . . .
C16 C 0.3347(3) -0.04213(16) 0.37487(18) 0.0427(9) Uani 1 1 d . . .
C21 C 0.2477(3) -0.32479(16) 0.46226(18) 0.0434(9) Uani 1 1 d . . .
C22 C 0.2819(3) -0.38526(17) 0.73286(18) 0.0446(9) Uani 1 1 d . . .
C23 C 0.1020(3) -0.55299(16) 0.56749(17) 0.0382(8) Uani 1 1 d . . .
C24 C 0.0441(3) -0.12303(17) 0.51659(19) 0.0453(9) Uani 1 1 d . . .
C25 C 0.4493(3) -0.22732(16) 0.57511(18) 0.0432(9) Uani 1 1 d . . .
C26 C 0.3108(3) -0.12355(19) 0.31230(19) 0.0489(10) Uani 1 1 d . . .
C31 C 0.4019(4) -0.3012(2) 0.3926(2) 0.0656(12) Uani 1 1 d . . .
H31A H 0.4832 -0.2998 0.4028 0.079 Uiso 1 1 calc R . .
H31B H 0.3746 -0.2599 0.3881 0.079 Uiso 1 1 calc R . .
C32 C 0.4639(3) -0.38833(18) 0.81293(17) 0.0498(10) Uani 1 1 d . . .
H32A H 0.5269 -0.4162 0.8177 0.060 Uiso 1 1 calc R . .
H32B H 0.4205 -0.3954 0.8497 0.060 Uiso 1 1 calc R . .
C33 C 0.0531(3) -0.58866(18) 0.4477(2) 0.0535(10) Uani 1 1 d . . .
H33A H 0.0427 -0.5659 0.4062 0.064 Uiso 1 1 calc R . .
H33B H -0.0207 -0.5990 0.4593 0.064 Uiso 1 1 calc R . .
C34 C -0.0234(3) -0.03868(19) 0.5868(2) 0.0560(11) Uani 1 1 d . . .
H34A H -0.0984 -0.0474 0.5648 0.067 Uiso 1 1 calc R . .
H34B H -0.0117 0.0047 0.5848 0.067 Uiso 1 1 calc R . .
C35 C 0.6494(3) -0.23801(19) 0.5503(2) 0.0603(11) Uani 1 1 d . . .
H35A H 0.6862 -0.2303 0.5109 0.072 Uiso 1 1 calc R . .
H35B H 0.6451 -0.2814 0.5562 0.072 Uiso 1 1 calc R . .
C12 C 0.4274(3) -0.42567(15) 0.69360(16) 0.0353(8) Uani 1 1 d . . .
C41 C 0.3705(5) -0.3342(3) 0.3279(2) 0.1018(19) Uani 1 1 d . . .
H41A H 0.3975 -0.3751 0.3324 0.153 Uiso 1 1 calc R . .
H41B H 0.4038 -0.3143 0.2929 0.153 Uiso 1 1 calc R . .
H41C H 0.2902 -0.3344 0.3171 0.153 Uiso 1 1 calc R . .
C42 C 0.5074(4) -0.3248(2) 0.8167(2) 0.0717(13) Uani 1 1 d . . .
H42A H 0.5525 -0.3181 0.7813 0.108 Uiso 1 1 calc R . .
H42B H 0.5523 -0.3186 0.8592 0.108 Uiso 1 1 calc R . .
H42C H 0.4452 -0.2971 0.8122 0.108 Uiso 1 1 calc R . .
C43 C 0.1175(4) -0.6456(2) 0.4378(2) 0.0768(14) Uani 1 1 d . . .
H43A H 0.1918 -0.6353 0.4286 0.115 Uiso 1 1 calc R . .
H43B H 0.0793 -0.6680 0.4009 0.115 Uiso 1 1 calc R . .
H43C H 0.1224 -0.6697 0.4778 0.115 Uiso 1 1 calc R . .
C44 C -0.0150(4) -0.0579(2) 0.6589(2) 0.0849(16) Uani 1 1 d . . .
H44A H -0.0231 -0.1011 0.6612 0.127 Uiso 1 1 calc R . .
H44B H -0.0736 -0.0388 0.6797 0.127 Uiso 1 1 calc R . .
H44C H 0.0569 -0.0463 0.6818 0.127 Uiso 1 1 calc R . .
C45 C 0.7180(3) -0.2102(2) 0.6111(2) 0.0767(14) Uani 1 1 d . . .
H45A H 0.7242 -0.1674 0.6046 0.115 Uiso 1 1 calc R . .
H45B H 0.7917 -0.2279 0.6172 0.115 Uiso 1 1 calc R . .
H45C H 0.6815 -0.2178 0.6500 0.115 Uiso 1 1 calc R . .
C46 C 0.4775(4) -0.0323(3) 0.2434(3) 0.0961(18) Uani 1 1 d . . .
H46A H 0.5238 -0.0198 0.2835 0.144 Uiso 1 1 calc R . .
H46B H 0.4920 -0.0068 0.2069 0.144 Uiso 1 1 calc R . .
H46C H 0.4945 -0.0735 0.2334 0.144 Uiso 1 1 calc R . .
C51 C 0.1649(3) -0.28116(17) 0.4282(2) 0.0594(11) Uani 1 1 d . . .
H51A H 0.1025 -0.2773 0.4534 0.089 Uiso 1 1 calc R . .
H51B H 0.1386 -0.2956 0.3840 0.089 Uiso 1 1 calc R . .
H51C H 0.2003 -0.2425 0.4252 0.089 Uiso 1 1 calc R . .
C52 C 0.2124(4) -0.3564(2) 0.7805(2) 0.0688(13) Uani 1 1 d . . .
H52A H 0.1384 -0.3483 0.7579 0.103 Uiso 1 1 calc R . .
H52B H 0.2469 -0.3192 0.7967 0.103 Uiso 1 1 calc R . .
H52C H 0.2070 -0.3832 0.8175 0.103 Uiso 1 1 calc R . .
C53 C 0.0228(3) -0.59275(18) 0.5979(2) 0.0563(10) Uani 1 1 d . . .
H53A H 0.0270 -0.5841 0.6449 0.084 Uiso 1 1 calc R . .
H53B H 0.0426 -0.6343 0.5918 0.084 Uiso 1 1 calc R . .
H53C H -0.0524 -0.5856 0.5767 0.084 Uiso 1 1 calc R . .
C54 C -0.0635(3) -0.15771(19) 0.5071(2) 0.0636(12) Uani 1 1 d . . .
H54A H -0.0564 -0.1912 0.4775 0.095 Uiso 1 1 calc R . .
H54B H -0.1233 -0.1317 0.4879 0.095 Uiso 1 1 calc R . .
H54C H -0.0800 -0.1725 0.5496 0.095 Uiso 1 1 calc R . .
C55 C 0.4530(4) -0.27681(18) 0.6251(2) 0.0610(11) Uani 1 1 d . . .
H55A H 0.4918 -0.2631 0.6670 0.091 Uiso 1 1 calc R . .
H55B H 0.4919 -0.3109 0.6096 0.091 Uiso 1 1 calc R . .
H55C H 0.3777 -0.2884 0.6309 0.091 Uiso 1 1 calc R . .
C56 C 0.3016(4) -0.1638(2) 0.2525(2) 0.0715(13) Uani 1 1 d . . .
H56A H 0.3746 -0.1690 0.2385 0.107 Uiso 1 1 calc R . .
H56B H 0.2517 -0.1458 0.2168 0.107 Uiso 1 1 calc R . .
H56C H 0.2724 -0.2024 0.2636 0.107 Uiso 1 1 calc R . .
C36 C 0.3555(4) -0.0273(2) 0.2535(2) 0.0618(11) Uani 1 1 d . . .
H36A H 0.3372 0.0148 0.2603 0.074 Uiso 1 1 calc R . .
H36B H 0.3090 -0.0413 0.2135 0.074 Uiso 1 1 calc R . .
B1 B 0.3330(3) -0.44746(18) 0.57466(19) 0.0348(9) Uani 1 1 d . . .
B2 B 0.3299(3) -0.09438(18) 0.4887(2) 0.0369(9) Uani 1 1 d . . .
N11 N 0.3282(2) -0.39273(12) 0.52646(13) 0.0355(6) Uani 1 1 d . . .
N12 N 0.3375(2) -0.42632(12) 0.64688(13) 0.0338(6) Uani 1 1 d . . .
N13 N 0.2290(2) -0.48782(12) 0.55359(13) 0.0344(6) Uani 1 1 d . . .
N14 N 0.2131(2) -0.09406(13) 0.51288(14) 0.0375(7) Uani 1 1 d . . .
N15 N 0.3962(2) -0.15259(12) 0.51115(13) 0.0359(6) Uani 1 1 d . . .
N16 N 0.3172(2) -0.09018(13) 0.41214(13) 0.0380(7) Uani 1 1 d . . .
N21 N 0.2280(2) -0.36095(13) 0.50999(15) 0.0398(7) Uani 1 1 d . . .
N22 N 0.2453(2) -0.39993(14) 0.67166(14) 0.0430(7) Uani 1 1 d . . .
N23 N 0.1709(2) -0.51512(13) 0.60125(14) 0.0399(7) Uani 1 1 d . . .
N24 N 0.1344(2) -0.13895(13) 0.49238(14) 0.0424(7) Uani 1 1 d . . .
N25 N 0.3630(2) -0.19218(14) 0.55877(14) 0.0425(7) Uani 1 1 d . . .
N26 N 0.3011(2) -0.14177(14) 0.37267(15) 0.0450(7) Uani 1 1 d . . .
N31 N 0.3547(2) -0.33057(13) 0.44732(14) 0.0432(7) Uani 1 1 d . . .
N32 N 0.3926(2) -0.40020(13) 0.74907(13) 0.0397(7) Uani 1 1 d . . .
N33 N 0.1132(2) -0.55118(12) 0.50103(14) 0.0367(7) Uani 1 1 d . . .
N34 N 0.0594(2) -0.06955(13) 0.55120(15) 0.0421(7) Uani 1 1 d . . .
N35 N 0.5358(2) -0.21249(13) 0.54050(14) 0.0412(7) Uani 1 1 d . . .
N36 N 0.3306(3) -0.06286(15) 0.31086(14) 0.0456(8) Uani 1 1 d . . .
S1 S 0.54159(8) -0.39630(5) 0.48941(5) 0.0546(3) Uani 1 1 d . . .
S2 S 0.56131(8) -0.44919(5) 0.68912(5) 0.0539(3) Uani 1 1 d . . .
S3 S 0.24486(7) -0.49393(4) 0.41890(4) 0.0428(2) Uani 1 1 d . . .
S4 S 0.22344(9) 0.01479(5) 0.57960(5) 0.0526(3) Uani 1 1 d . . .
S5 S 0.57840(8) -0.13069(5) 0.44479(5) 0.0488(3) Uani 1 1 d . . .
S6 S 0.35645(10) 0.03180(5) 0.39754(6) 0.0611(3) Uani 1 1 d . . .
Cu1 Cu 0.59278(4) -0.45298(2) 0.58056(2) 0.04641(14) Uani 1 1 d . . .
Cu2 Cu 0.34468(4) 0.04578(2) 0.50679(2) 0.05045(14) Uani 1 1 d . . .
H1 H 0.404(2) -0.4742(12) 0.5698(13) 0.023(7) Uiso 1 1 d . . .
H2 H 0.381(2) -0.0527(14) 0.5131(14) 0.034(8) Uiso 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'
B B 0.0013 0.0007 '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'
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'
H H 0.0000 0.0000 '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
C2A C1A H1A1 109.5 . . ?
C2A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
C2A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
N1A C2A C1A 176.4(10) . . ?
N1B C2B C1B 171(2) . . ?
N1C C2C C1C 174.5(9) . . ?
C2C C1C H1C1 109.5 . . ?
C2C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
C2C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
N11 C11 N31 105.7(3) . . ?
N11 C11 S1 129.8(3) . . ?
N31 C11 S1 124.5(3) . . ?
N13 C13 N33 105.5(3) . . ?
N13 C13 S3 129.1(3) . . ?
N33 C13 S3 125.4(3) . . ?
N14 C14 N34 106.5(3) . . ?
N14 C14 S4 128.7(3) . . ?
N34 C14 S4 124.8(3) . . ?
N15 C15 N35 106.0(3) . . ?
N15 C15 S5 128.4(3) . . ?
N35 C15 S5 125.5(3) . . ?
N16 C16 N36 106.0(3) . . ?
N16 C16 S6 130.0(3) . . ?
N36 C16 S6 124.1(3) . . ?
N21 C21 N31 111.9(3) . . ?
N21 C21 C51 124.7(3) . . ?
N31 C21 C51 123.4(3) . . ?
N22 C22 N32 111.6(3) . . ?
N22 C22 C52 124.7(4) . . ?
N32 C22 C52 123.7(3) . . ?
N23 C23 N33 111.0(3) . . ?
N23 C23 C53 124.2(3) . . ?
N33 C23 C53 124.9(3) . . ?
N24 C24 N34 111.2(3) . . ?
N24 C24 C54 124.3(4) . . ?
N34 C24 C54 124.4(3) . . ?
N25 C25 N35 111.0(3) . . ?
N25 C25 C55 124.5(3) . . ?
N35 C25 C55 124.5(3) . . ?
N26 C26 N36 111.2(3) . . ?
N26 C26 C56 124.4(4) . . ?
N36 C26 C56 124.4(4) . . ?
N31 C31 C41 111.2(4) . . ?
N31 C31 H31A 109.4 . . ?
C41 C31 H31A 109.4 . . ?
N31 C31 H31B 109.4 . . ?
C41 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
N32 C32 C42 111.8(3) . . ?
N32 C32 H32A 109.3 . . ?
C42 C32 H32A 109.3 . . ?
N32 C32 H32B 109.3 . . ?
C42 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
N33 C33 C43 110.9(3) . . ?
N33 C33 H33A 109.5 . . ?
C43 C33 H33A 109.5 . . ?
N33 C33 H33B 109.5 . . ?
C43 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
N34 C34 C44 112.0(3) . . ?
N34 C34 H34A 109.2 . . ?
C44 C34 H34A 109.2 . . ?
N34 C34 H34B 109.2 . . ?
C44 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
N35 C35 C45 110.6(3) . . ?
N35 C35 H35A 109.5 . . ?
C45 C35 H35A 109.5 . . ?
N35 C35 H35B 109.5 . . ?
C45 C35 H35B 109.5 . . ?
H35A C35 H35B 108.1 . . ?
N12 C12 N32 106.1(3) . . ?
N12 C12 S2 129.8(3) . . ?
N32 C12 S2 124.0(2) . . ?
C31 C41 H41A 109.5 . . ?
C31 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C31 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C32 C42 H42A 109.5 . . ?
C32 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C32 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C33 C43 H43A 109.5 . . ?
C33 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C33 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C34 C44 H44A 109.5 . . ?
C34 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C34 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C35 C45 H45A 109.5 . . ?
C35 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C35 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C36 C46 H46A 109.5 . . ?
C36 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C36 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C21 C51 H51A 109.5 . . ?
C21 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C21 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C22 C52 H52A 109.5 . . ?
C22 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C22 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C23 C53 H53A 109.5 . . ?
C23 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C23 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C24 C54 H54A 109.5 . . ?
C24 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C24 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C25 C55 H55A 109.5 . . ?
C25 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C25 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C26 C56 H56A 109.5 . . ?
C26 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C26 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N36 C36 C46 111.5(3) . . ?
N36 C36 H36A 109.3 . . ?
C46 C36 H36A 109.3 . . ?
N36 C36 H36B 109.3 . . ?
C46 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
N12 B1 N13 111.6(3) . . ?
N12 B1 N11 110.7(3) . . ?
N13 B1 N11 108.4(3) . . ?
N12 B1 H1 109.3(15) . . ?
N13 B1 H1 106.5(16) . . ?
N11 B1 H1 110.3(15) . . ?
N16 B2 N14 109.9(3) . . ?
N16 B2 N15 109.0(3) . . ?
N14 B2 N15 111.4(3) . . ?
N16 B2 H2 110.5(14) . . ?
N14 B2 H2 108.2(15) . . ?
N15 B2 H2 107.8(15) . . ?
C11 N11 N21 110.5(3) . . ?
C11 N11 B1 128.5(3) . . ?
N21 N11 B1 120.3(3) . . ?
C12 N12 N22 110.3(3) . . ?
C12 N12 B1 127.1(3) . . ?
N22 N12 B1 122.4(2) . . ?
C13 N13 N23 111.0(3) . . ?
C13 N13 B1 126.8(3) . . ?
N23 N13 B1 121.1(3) . . ?
C14 N14 N24 110.0(3) . . ?
C14 N14 B2 128.9(3) . . ?
N24 N14 B2 120.7(3) . . ?
C15 N15 N25 110.4(3) . . ?
C15 N15 B2 125.2(3) . . ?
N25 N15 B2 122.8(3) . . ?
C16 N16 N26 110.7(3) . . ?
C16 N16 B2 127.8(3) . . ?
N26 N16 B2 120.9(3) . . ?
C21 N21 N11 104.7(3) . . ?
C22 N22 N12 104.9(3) . . ?
C23 N23 N13 104.9(3) . . ?
C24 N24 N14 105.2(3) . . ?
C25 N25 N15 105.1(3) . . ?
C26 N26 N16 104.9(3) . . ?
C21 N31 C11 107.2(3) . . ?
C21 N31 C31 126.5(3) . . ?
C11 N31 C31 126.0(3) . . ?
C12 N32 C22 107.1(3) . . ?
C12 N32 C32 125.8(3) . . ?
C22 N32 C32 127.1(3) . . ?
C23 N33 C13 107.6(3) . . ?
C23 N33 C33 126.9(3) . . ?
C13 N33 C33 125.4(3) . . ?
C14 N34 C24 107.1(3) . . ?
C14 N34 C34 126.4(3) . . ?
C24 N34 C34 126.5(3) . . ?
C25 N35 C15 107.5(3) . . ?
C25 N35 C35 126.5(3) . . ?
C15 N35 C35 125.7(3) . . ?
C16 N36 C26 107.2(3) . . ?
C16 N36 C36 125.6(3) . . ?
C26 N36 C36 126.9(3) . . ?
C11 S1 Cu1 109.36(13) . . ?
C12 S2 Cu1 109.67(12) . . ?
C13 S3 Cu1 106.02(11) . 3_646 ?
C14 S4 Cu2 105.81(12) . . ?
C15 S5 Cu2 107.83(12) . 3_656 ?
C16 S6 Cu2 111.54(13) . . ?
S1 Cu1 S2 134.98(4) . . ?
S1 Cu1 S3 115.95(4) . 3_646 ?
S2 Cu1 S3 105.20(4) . 3_646 ?
S6 Cu2 S5 117.69(4) . 3_656 ?
S6 Cu2 S4 135.14(4) . . ?
S5 Cu2 S4 103.25(4) 3_656 . ?
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
C1A C2A 1.459(11) . ?
C1A H1A1 0.9600 . ?
C1A H1A2 0.9600 . ?
C1A H1A3 0.9600 . ?
C2A N1A 1.116(10) . ?
C2B N1B 1.094(16) . ?
C2B C1B 1.446(16) . ?
C1B H1B1 0.9600 . ?
C1B H1B2 0.9600 . ?
C1B H1B3 0.9600 . ?
N1C C2C 1.129(8) . ?
C2C C1C 1.427(9) . ?
C1C H1C1 0.9600 . ?
C1C H1C2 0.9600 . ?
C1C H1C3 0.9600 . ?
C11 N11 1.342(4) . ?
C11 N31 1.366(4) . ?
C11 S1 1.695(4) . ?
C13 N13 1.333(4) . ?
C13 N33 1.371(4) . ?
C13 S3 1.703(4) . ?
C14 N14 1.339(4) . ?
C14 N34 1.352(4) . ?
C14 S4 1.708(4) . ?
C15 N15 1.333(4) . ?
C15 N35 1.366(4) . ?
C15 S5 1.709(3) . ?
C16 N16 1.332(4) . ?
C16 N36 1.363(5) . ?
C16 S6 1.708(4) . ?
C21 N21 1.295(4) . ?
C21 N31 1.360(4) . ?
C21 C51 1.487(5) . ?
C22 N22 1.296(4) . ?
C22 N32 1.366(4) . ?
C22 C52 1.491(5) . ?
C23 N23 1.305(4) . ?
C23 N33 1.362(4) . ?
C23 C53 1.482(5) . ?
C24 N24 1.292(4) . ?
C24 N34 1.373(5) . ?
C24 C54 1.491(5) . ?
C25 N25 1.302(4) . ?
C25 N35 1.360(4) . ?
C25 C55 1.483(5) . ?
C26 N26 1.300(4) . ?
C26 N36 1.364(5) . ?
C26 C56 1.490(5) . ?
C31 N31 1.454(5) . ?
C31 C41 1.499(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N32 1.474(4) . ?
C32 C42 1.496(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N33 1.471(4) . ?
C33 C43 1.502(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 N34 1.465(4) . ?
C34 C44 1.503(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 N35 1.464(4) . ?
C35 C45 1.515(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C12 N12 1.337(4) . ?
C12 N32 1.363(4) . ?
C12 S2 1.700(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C36 1.505(6) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C36 N36 1.459(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
B1 N12 1.522(5) . ?
B1 N13 1.548(5) . ?
B1 N11 1.548(5) . ?
B1 H1 1.05(3) . ?
B2 N16 1.533(5) . ?
B2 N14 1.539(4) . ?
B2 N15 1.549(5) . ?
B2 H2 1.18(3) . ?
N11 N21 1.395(4) . ?
N12 N22 1.397(4) . ?
N13 N23 1.393(4) . ?
N14 N24 1.395(4) . ?
N15 N25 1.394(4) . ?
N16 N26 1.390(4) . ?
S1 Cu1 2.2424(11) . ?
S2 Cu1 2.2666(11) . ?
S3 Cu1 2.2711(10) 3_646 ?
S4 Cu2 2.2961(11) . ?
S5 Cu2 2.2576(11) 3_656 ?
S6 Cu2 2.2435(12) . ?
Cu1 S3 2.2711(10) 3_646 ?
Cu2 S5 2.2576(11) 3_656 ?
