#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/71/7217167.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_7217167
loop_
_publ_author_name
'Lobana, Tarlok S.'
'Sandhu, Amanpreet K.'
'Sultana, Razia'
'Castineiras, Alfonso'
'Butcher, Ray J.'
'Jasinski, Jerry P.'
_publ_section_title
;
 Coordination variability of CuIin multidonor heterocyclic thioamides:
 synthesis, crystal structures, luminescent properties and ESI-mass
 studies of complexes
;
_journal_issue                   58
_journal_name_full               'RSC Advances'
_journal_page_first              30511
_journal_paper_doi               10.1039/C4RA02748E
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         '(C39 H32 Cu N3 P2 S3), 1/2(H2 O)'
_chemical_formula_sum            'C39 H33 Cu N3 O0.5 P2 S3'
_chemical_formula_weight         773.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 95.271(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.864(4)
_cell_length_b                   16.167(5)
_cell_length_c                   17.506(5)
_cell_measurement_reflns_used    1899
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.215
_cell_measurement_theta_min      2.335
_cell_volume                     3625.4(19)
_computing_cell_refinement       'SMART Software (Bruker, 1997)'
_computing_data_collection       'SMART Software (Bruker, 1997)'
_computing_data_reduction        'SAINT Software (Bruker, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker CCD SMART1000'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            42507
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.168
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       prism
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.014
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.545(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         14793
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0495
_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)+(0.0591P)²+4.0849P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1213
_reflns_Friedel_coverage         0.928
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                12422
_reflns_number_total             14793
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ra02748e3.cif
_cod_data_source_block           6
_cod_original_formula_sum        'C39 H33 Cu N3 O0.50 P2 S3'
_cod_database_code               7217167
#BEGIN Tags that were not found in dictionaries:
_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   0.762
_shelx_estimated_absorpt_t_max   0.885
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Cu1 Cu -0.29147(6) 0.45597(5) 0.03126(4) 0.01772(19) Uani 1 1 d . .
S12 S -0.24709(15) 0.60432(11) 0.11920(10) 0.0233(4) Uani 1 1 d . .
S14 S -0.25079(15) 0.47783(12) 0.39868(10) 0.0258(4) Uani 1 1 d . .
S16 S -0.35465(16) 0.29412(11) 0.15255(11) 0.0275(4) Uani 1 1 d . .
P11 P -0.13871(14) 0.41607(10) -0.01067(10) 0.0165(4) Uani 1 1 d . .
P12 P -0.42207(14) 0.49650(11) -0.05203(10) 0.0172(4) Uani 1 1 d . .
N11 N -0.2963(4) 0.4509(4) 0.1455(3) 0.0180(12) Uani 1 1 d . .
N13 N -0.2569(5) 0.5319(4) 0.2549(3) 0.0193(12) Uani 1 1 d . .
H13 H -0.2416 0.5797 0.2742 0.023 Uiso 1 1 d R U
N15 N -0.2989(5) 0.3950(4) 0.2684(3) 0.0210(12) Uani 1 1 d . .
H15 H -0.3080 0.3529 0.2970 0.025 Uiso 1 1 d R U
C12 C -0.2673(5) 0.5243(4) 0.1773(4) 0.0180(14) Uani 1 1 d . .
C14 C -0.2694(5) 0.4678(4) 0.3039(4) 0.0206(15) Uani 1 1 d . .
C16 C -0.3149(5) 0.3845(4) 0.1902(4) 0.0183(14) Uani 1 1 d . .
C31 C -0.0381(5) 0.3990(4) 0.0694(4) 0.0184(13) Uani 1 1 d . .
C32 C -0.0658(6) 0.3525(4) 0.1315(4) 0.0212(15) Uani 1 1 d . .
H32 H -0.1334 0.3286 0.1302 0.025 Uiso 1 1 d R U
C33 C 0.0048(6) 0.3409(4) 0.1949(4) 0.0237(16) Uani 1 1 d . .
H33 H -0.0142 0.3085 0.2367 0.028 Uiso 1 1 d R U
C34 C 0.1024(6) 0.3763(5) 0.1979(4) 0.0302(18) Uani 1 1 d . .
H34 H 0.1501 0.3692 0.2421 0.036 Uiso 1 1 d R U
C35 C 0.1308(6) 0.4218(5) 0.1369(4) 0.0281(17) Uani 1 1 d . .
H35 H 0.1986 0.4454 0.1386 0.034 Uiso 1 1 d R U
C36 C 0.0595(6) 0.4335(4) 0.0716(4) 0.0253(17) Uani 1 1 d . .
H36 H 0.0790 0.4651 0.0294 0.030 Uiso 1 1 d R U
C37 C -0.1354(6) 0.3216(4) -0.0689(4) 0.0188(14) Uani 1 1 d . .
C38 C -0.0466(6) 0.2735(4) -0.0702(4) 0.0200(15) Uani 1 1 d . .
H38 H 0.0143 0.2873 -0.0378 0.024 Uiso 1 1 d R U
C39 C -0.0455(6) 0.2048(4) -0.1186(4) 0.0246(16) Uani 1 1 d . .
H39 H 0.0148 0.1708 -0.1178 0.030 Uiso 1 1 d R U
C40 C -0.1333(6) 0.1866(4) -0.1679(4) 0.0237(16) Uani 1 1 d . .
H40 H -0.1324 0.1405 -0.2014 0.028 Uiso 1 1 d R U
C41 C -0.2218(6) 0.2349(4) -0.1684(4) 0.0220(15) Uani 1 1 d . .
H41 H -0.2816 0.2219 -0.2022 0.026 Uiso 1 1 d R U
C42 C -0.2236(6) 0.3029(4) -0.1194(4) 0.0214(15) Uani 1 1 d . .
H42 H -0.2843 0.3364 -0.1201 0.026 Uiso 1 1 d R U
C43 C -0.0778(5) 0.4929(4) -0.0696(4) 0.0183(14) Uani 1 1 d . .
C44 C -0.0341(5) 0.4723(4) -0.1364(4) 0.0203(15) Uani 1 1 d . .
H44 H -0.0341 0.4164 -0.1531 0.024 Uiso 1 1 d R U
C45 C 0.0103(6) 0.5344(4) -0.1796(4) 0.0222(15) Uani 1 1 d . .
H45 H 0.0399 0.5204 -0.2257 0.027 Uiso 1 1 d R U
C46 C 0.0107(6) 0.6152(5) -0.1551(4) 0.0254(16) Uani 1 1 d . .
H46 H 0.0420 0.6568 -0.1837 0.030 Uiso 1 1 d R U
C47 C -0.0340(6) 0.6357(5) -0.0895(5) 0.0285(18) Uani 1 1 d . .
H47 H -0.0344 0.6919 -0.0736 0.034 Uiso 1 1 d R U
C48 C -0.0785(6) 0.5760(5) -0.0460(4) 0.0271(17) Uani 1 1 d . .
H48 H -0.1093 0.5911 -0.0007 0.033 Uiso 1 1 d R U
C49 C -0.4683(5) 0.4087(4) -0.1110(4) 0.0183(14) Uani 1 1 d . .
C50 C -0.4821(6) 0.3342(5) -0.0718(4) 0.0239(15) Uani 1 1 d . .
H50 H -0.4711 0.3326 -0.0174 0.029 Uiso 1 1 d R U
C51 C -0.5121(6) 0.2626(4) -0.1126(5) 0.0257(17) Uani 1 1 d . .
H51 H -0.5235 0.2128 -0.0859 0.031 Uiso 1 1 d R U
C52 C -0.5252(6) 0.2642(5) -0.1918(5) 0.0288(18) Uani 1 1 d . .
H52 H -0.5428 0.2150 -0.2197 0.035 Uiso 1 1 d R U
C53 C -0.5125(6) 0.3383(5) -0.2306(4) 0.0293(17) Uani 1 1 d . .
H53 H -0.5230 0.3398 -0.2850 0.035 Uiso 1 1 d R U
C54 C -0.4847(5) 0.4096(5) -0.1902(4) 0.0238(15) Uani 1 1 d . .
H54 H -0.4766 0.4598 -0.2172 0.029 Uiso 1 1 d R U
C55 C -0.3725(5) 0.5733(4) -0.1163(4) 0.0181(14) Uani 1 1 d . .
C56 C -0.3029(5) 0.5499(5) -0.1688(4) 0.0216(15) Uani 1 1 d . .
H56 H -0.2883 0.4929 -0.1754 0.026 Uiso 1 1 d R U
C57 C -0.2548(6) 0.6079(5) -0.2113(4) 0.0257(16) Uani 1 1 d . .
H57 H -0.2082 0.5907 -0.2474 0.031 Uiso 1 1 d R U
C58 C -0.2746(6) 0.6915(5) -0.2012(5) 0.0316(18) Uani 1 1 d . .
H58 H -0.2416 0.7319 -0.2302 0.038 Uiso 1 1 d R U
C59 C -0.3425(7) 0.7154(5) -0.1489(5) 0.0325(18) Uani 1 1 d . .
H59 H -0.3557 0.7725 -0.1417 0.039 Uiso 1 1 d R U
C60 C -0.3912(6) 0.6577(5) -0.1072(4) 0.0265(17) Uani 1 1 d . .
H60 H -0.4382 0.6754 -0.0717 0.032 Uiso 1 1 d R U
C61 C -0.5445(5) 0.5411(4) -0.0258(4) 0.0183(14) Uani 1 1 d . .
C62 C -0.6189(6) 0.5716(4) -0.0816(4) 0.0241(16) Uani 1 1 d . .
H62 H -0.6045 0.5713 -0.1339 0.029 Uiso 1 1 d R U
C63 C -0.7122(6) 0.6020(4) -0.0625(5) 0.0266(16) Uani 1 1 d . .
H63 H -0.7619 0.6226 -0.1014 0.032 Uiso 1 1 d R U
C64 C -0.7346(6) 0.6029(4) 0.0138(5) 0.0268(17) Uani 1 1 d . .
H64 H -0.7997 0.6233 0.0273 0.032 Uiso 1 1 d R U
C65 C -0.6604(6) 0.5734(5) 0.0699(4) 0.0263(17) Uani 1 1 d . .
H65 H -0.6743 0.5745 0.1222 0.032 Uiso 1 1 d R U
C66 C -0.5658(6) 0.5423(4) 0.0497(4) 0.0234(16) Uani 1 1 d . .
H66 H -0.5157 0.5217 0.0883 0.028 Uiso 1 1 d R U
Cu2 Cu 0.25602(6) 0.39798(5) -0.42137(5) 0.01910(19) Uani 1 1 d . .
S22 S 0.23190(15) 0.53686(12) -0.29855(12) 0.0278(4) Uani 1 1 d . .
S24 S 0.23028(15) 0.33677(12) -0.05895(10) 0.0256(4) Uani 1 1 d . .
S26 S 0.23006(14) 0.21455(11) -0.34040(10) 0.0225(4) Uani 1 1 d . .
P21 P 0.40950(13) 0.40898(12) -0.47259(10) 0.0185(4) Uani 1 1 d . .
P22 P 0.09530(13) 0.40513(11) -0.48683(9) 0.0152(3) Uani 1 1 d . .
N21 N 0.2416(5) 0.3753(4) -0.3097(3) 0.0195(13) Uani 1 1 d . .
N23 N 0.2305(5) 0.4265(3) -0.1859(3) 0.0206(13) Uani 1 1 d . .
H23 H 0.2286 0.4690 -0.1565 0.025 Uiso 1 1 d R U
N25 N 0.2256(5) 0.2868(4) -0.2044(3) 0.0191(12) Uani 1 1 d . .
H25 H 0.2181 0.2373 -0.1877 0.023 Uiso 1 1 d R U
C22 C 0.2349(5) 0.4401(4) -0.2635(4) 0.0192(15) Uani 1 1 d . .
C24 C 0.2291(5) 0.3493(4) -0.1527(4) 0.0214(15) Uani 1 1 d . .
C26 C 0.2332(5) 0.2970(4) -0.2818(4) 0.0195(15) Uani 1 1 d . .
C67 C 0.4821(5) 0.5036(4) -0.4442(4) 0.0192(15) Uani 1 1 d . .
C68 C 0.4754(6) 0.5335(5) -0.3707(4) 0.0234(16) Uani 1 1 d . .
H68 H 0.4302 0.5072 -0.3382 0.028 Uiso 1 1 d R U
C69 C 0.5336(6) 0.6010(5) -0.3441(4) 0.0295(18) Uani 1 1 d . .
H69 H 0.5298 0.6202 -0.2932 0.035 Uiso 1 1 d R U
C70 C 0.5978(6) 0.6408(5) -0.3925(4) 0.0268(17) Uani 1 1 d . .
H70 H 0.6358 0.6887 -0.3751 0.032 Uiso 1 1 d R U
C71 C 0.6064(6) 0.6112(4) -0.4651(4) 0.0253(16) Uani 1 1 d . .
H71 H 0.6528 0.6369 -0.4971 0.030 Uiso 1 1 d R U
C72 C 0.5469(6) 0.5433(4) -0.4918(4) 0.0231(16) Uani 1 1 d . .
H72 H 0.5506 0.5241 -0.5428 0.028 Uiso 1 1 d R U
C73 C 0.5095(6) 0.3295(4) -0.4493(4) 0.0214(15) Uani 1 1 d . .
C74 C 0.4816(6) 0.2569(4) -0.4115(4) 0.0248(16) Uani 1 1 d . .
H74 H 0.4115 0.2486 -0.4004 0.030 Uiso 1 1 d R U
C75 C 0.5573(7) 0.1971(5) -0.3904(5) 0.0302(18) Uani 1 1 d . .
H75 H 0.5386 0.1484 -0.3647 0.036 Uiso 1 1 d R U
C76 C 0.6592(6) 0.2089(4) -0.4069(5) 0.0294(18) Uani 1 1 d . .
H76 H 0.7105 0.1682 -0.3923 0.035 Uiso 1 1 d R U
C77 C 0.6872(6) 0.2799(5) -0.4449(5) 0.0317(19) Uani 1 1 d . .
H77 H 0.7573 0.2879 -0.4564 0.038 Uiso 1 1 d R U
C78 C 0.6112(6) 0.3396(5) -0.4662(5) 0.0274(17) Uani 1 1 d . .
H78 H 0.6301 0.3878 -0.4926 0.033 Uiso 1 1 d R U
C79 C 0.3992(5) 0.4145(4) -0.5775(4) 0.0180(14) Uani 1 1 d . .
C80 C 0.4526(6) 0.3623(4) -0.6238(4) 0.0227(16) Uani 1 1 d . .
H80 H 0.4962 0.3201 -0.6006 0.027 Uiso 1 1 d R U
C81 C 0.4433(6) 0.3709(5) -0.7027(4) 0.0263(17) Uani 1 1 d . .
H81 H 0.4797 0.3344 -0.7335 0.032 Uiso 1 1 d R U
C82 C 0.3804(6) 0.4333(5) -0.7369(4) 0.0270(17) Uani 1 1 d . .
H82 H 0.3755 0.4408 -0.7910 0.032 Uiso 1 1 d R U
C83 C 0.3252(6) 0.4842(5) -0.6918(4) 0.0287(17) Uani 1 1 d . .
H83 H 0.2810 0.5259 -0.7152 0.034 Uiso 1 1 d R U
C84 C 0.3337(6) 0.4751(4) -0.6131(4) 0.0238(16) Uani 1 1 d . .
H84 H 0.2948 0.5102 -0.5828 0.029 Uiso 1 1 d R U
C85 C 0.0606(5) 0.3138(4) -0.5452(4) 0.0142(13) Uani 1 1 d . .
C86 C 0.1393(6) 0.2611(4) -0.5628(4) 0.0222(15) Uani 1 1 d . .
H86 H 0.2097 0.2718 -0.5440 0.027 Uiso 1 1 d R U
C87 C 0.1144(6) 0.1914(4) -0.6089(5) 0.0282(17) Uani 1 1 d . .
H87 H 0.1684 0.1552 -0.6217 0.034 Uiso 1 1 d R U
C88 C 0.0131(6) 0.1752(4) -0.6354(4) 0.0259(17) Uani 1 1 d . .
H88 H -0.0028 0.1278 -0.6663 0.031 Uiso 1 1 d R U
C89 C -0.0668(6) 0.2277(4) -0.6175(4) 0.0233(16) Uani 1 1 d . .
H89 H -0.1371 0.2160 -0.6358 0.028 Uiso 1 1 d R U
C90 C -0.0432(6) 0.2975(4) -0.5726(4) 0.0202(15) Uani 1 1 d . .
H90 H -0.0973 0.3339 -0.5605 0.024 Uiso 1 1 d R U
C91 C 0.0707(5) 0.4902(4) -0.5541(4) 0.0170(14) Uani 1 1 d . .
C92 C 0.0358(6) 0.4792(4) -0.6314(4) 0.0195(15) Uani 1 1 d . .
H92 H 0.0235 0.4250 -0.6512 0.023 Uiso 1 1 d R U
C93 C 0.0191(6) 0.5471(4) -0.6796(4) 0.0215(15) Uani 1 1 d . .
H93 H -0.0025 0.5389 -0.7324 0.026 Uiso 1 1 d R U
C94 C 0.0336(6) 0.6266(4) -0.6513(4) 0.0250(17) Uani 1 1 d . .
H94 H 0.0193 0.6728 -0.6841 0.030 Uiso 1 1 d R U
C95 C 0.0690(6) 0.6387(4) -0.5751(4) 0.0270(17) Uani 1 1 d . .
H95 H 0.0803 0.6933 -0.5561 0.032 Uiso 1 1 d R U
C96 C 0.0883(6) 0.5719(4) -0.5261(4) 0.0212(15) Uani 1 1 d . .
H96 H 0.1132 0.5807 -0.4740 0.025 Uiso 1 1 d R U
C97 C -0.0112(5) 0.4118(4) -0.4245(4) 0.0156(13) Uani 1 1 d . .
C98 C -0.0918(5) 0.4701(4) -0.4325(4) 0.0180(14) Uani 1 1 d . .
H98 H -0.0926 0.5108 -0.4717 0.022 Uiso 1 1 d R U
C99 C -0.1700(5) 0.4689(4) -0.3838(4) 0.0197(14) Uani 1 1 d . .
H99 H -0.2258 0.5073 -0.3911 0.024 Uiso 1 1 d R U
C100 C -0.1683(5) 0.4120(5) -0.3240(4) 0.0239(15) Uani 1 1 d . .
H100 H -0.2211 0.4128 -0.2895 0.029 Uiso 1 1 d R U
C101 C -0.0883(6) 0.3539(4) -0.3153(4) 0.0227(15) Uani 1 1 d . .
H101 H -0.0869 0.3145 -0.2750 0.027 Uiso 1 1 d R U
C102 C -0.0109(5) 0.3531(4) -0.3652(4) 0.0178(14) Uani 1 1 d . .
H102 H 0.0428 0.3127 -0.3593 0.021 Uiso 1 1 d R U
O1 O -0.3331(5) 0.2366(4) 0.3366(4) 0.0561(19) Uani 1 1 d . .
H1A H -0.2801 0.2100 0.3216 0.084 Uiso 1 1 d R U
H1B H -0.3807 0.2017 0.3476 0.084 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
Cu Cu 0.3201 1.2651 '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'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N11 Cu1 P12 125.12(17) y
N11 Cu1 P11 114.85(17) y
P12 Cu1 P11 120.03(7) y
N11 Cu1 S12 61.60(17) y
P12 Cu1 S12 101.91(7) y
P11 Cu1 S12 106.06(7) y
C12 S12 Cu1 69.4(2) ?
C43 P11 C37 102.6(3) ?
C43 P11 C31 102.8(3) ?
C37 P11 C31 104.3(3) ?
C43 P11 Cu1 114.8(2) ?
C37 P11 Cu1 118.9(2) ?
C31 P11 Cu1 111.6(2) ?
C49 P12 C61 101.9(3) ?
C49 P12 C55 107.1(3) ?
C61 P12 C55 104.1(3) ?
C49 P12 Cu1 109.3(2) ?
C61 P12 Cu1 124.7(2) ?
C55 P12 Cu1 108.6(2) ?
C12 N11 C16 120.8(6) ?
C12 N11 Cu1 110.1(4) ?
C16 N11 Cu1 128.9(5) ?
C12 N13 C14 123.6(6) ?
C12 N13 H13 118.2 ?
C14 N13 H13 118.2 ?
C14 N15 C16 124.6(6) ?
C14 N15 H15 117.7 ?
C16 N15 H15 117.7 ?
N11 C12 N13 119.4(6) ?
N11 C12 S12 118.6(5) ?
N13 C12 S12 121.9(5) ?
N13 C14 N15 114.3(6) ?
N13 C14 S14 122.6(5) ?
N15 C14 S14 123.1(5) ?
N11 C16 N15 117.1(6) ?
N11 C16 S16 121.9(5) ?
N15 C16 S16 121.0(5) ?
C36 C31 C32 119.7(6) ?
C36 C31 P11 122.7(5) ?
C32 C31 P11 117.5(5) ?
C33 C32 C31 120.2(7) ?
C33 C32 H32 119.9 ?
C31 C32 H32 119.9 ?
C34 C33 C32 120.3(7) ?
C34 C33 H33 119.8 ?
C32 C33 H33 119.8 ?
C35 C34 C33 120.0(7) ?
C35 C34 H34 120.0 ?
C33 C34 H34 120.0 ?
C34 C35 C36 120.1(7) ?
C34 C35 H35 119.9 ?
C36 C35 H35 119.9 ?
C31 C36 C35 119.6(7) ?
C31 C36 H36 120.2 ?
C35 C36 H36 120.2 ?
C38 C37 C42 119.2(6) ?
C38 C37 P11 122.5(5) ?
C42 C37 P11 118.0(5) ?
C37 C38 C39 120.7(7) ?
C37 C38 H38 119.7 ?
C39 C38 H38 119.7 ?
C40 C39 C38 119.5(7) ?
C40 C39 H39 120.2 ?
C38 C39 H39 120.2 ?
C41 C40 C39 120.5(7) ?
C41 C40 H40 119.8 ?
C39 C40 H40 119.7 ?
C40 C41 C42 120.1(7) ?
C40 C41 H41 120.0 ?
C42 C41 H41 119.9 ?
C41 C42 C37 119.9(7) ?
C41 C42 H42 120.1 ?
C37 C42 H42 120.0 ?
C44 C43 C48 119.5(6) ?
C44 C43 P11 122.6(5) ?
C48 C43 P11 117.9(5) ?
C43 C44 C45 119.9(6) ?
C43 C44 H44 120.1 ?
C45 C44 H44 120.0 ?
C46 C45 C44 120.0(7) ?
C46 C45 H45 120.0 ?
C44 C45 H45 120.0 ?
C47 C46 C45 120.1(7) ?
C47 C46 H46 119.9 ?
C45 C46 H46 120.0 ?
C46 C47 C48 121.2(7) ?
C46 C47 H47 119.4 ?
C48 C47 H47 119.4 ?
C47 C48 C43 119.3(7) ?
C47 C48 H48 120.3 ?
C43 C48 H48 120.3 ?
C54 C49 C50 119.0(7) ?
C54 C49 P12 124.9(6) ?
C50 C49 P12 116.0(5) ?
C51 C50 C49 120.1(7) ?
C51 C50 H50 119.9 ?
C49 C50 H50 120.0 ?
C52 C51 C50 120.1(7) ?
C52 C51 H51 120.0 ?
C50 C51 H51 120.0 ?
C51 C52 C53 119.7(7) ?
C51 C52 H52 120.2 ?
C53 C52 H52 120.2 ?
C54 C53 C52 120.3(7) ?
C54 C53 H53 119.9 ?
C52 C53 H53 119.8 ?
C53 C54 C49 120.8(7) ?
C53 C54 H54 119.6 ?
C49 C54 H54 119.6 ?
C56 C55 C60 117.9(7) ?
C56 C55 P12 120.2(5) ?
C60 C55 P12 121.3(6) ?
C57 C56 C55 121.3(7) ?
C57 C56 H56 119.4 ?
C55 C56 H56 119.4 ?
C56 C57 C58 119.7(7) ?
C56 C57 H57 120.1 ?
C58 C57 H57 120.2 ?
C59 C58 C57 119.5(7) ?
C59 C58 H58 120.3 ?
C57 C58 H58 120.3 ?
C60 C59 C58 120.9(7) ?
C60 C59 H59 119.6 ?
C58 C59 H59 119.6 ?
C59 C60 C55 120.7(7) ?
C59 C60 H60 119.6 ?
C55 C60 H60 119.6 ?
C66 C61 C62 118.9(7) ?
C66 C61 P12 120.0(5) ?
C62 C61 P12 121.1(5) ?
C63 C62 C61 121.2(7) ?
C63 C62 H62 119.4 ?
C61 C62 H62 119.4 ?
C62 C63 C64 120.1(7) ?
C62 C63 H63 119.9 ?
C64 C63 H63 119.9 ?
C65 C64 C63 119.0(7) ?
C65 C64 H64 120.5 ?
C63 C64 H64 120.5 ?
C64 C65 C66 120.3(7) ?
C64 C65 H65 119.9 ?
C66 C65 H65 119.9 ?
C61 C66 C65 120.4(7) ?
C61 C66 H66 119.8 ?
C65 C66 H66 119.8 ?
N21 Cu2 P21 124.32(17) y
N21 Cu2 P22 109.75(17) y
P21 Cu2 P22 125.88(7) y
N21 Cu2 S22 56.14(17) y
P21 Cu2 S22 111.20(7) y
P22 Cu2 S22 99.57(6) y
C22 S22 Cu2 65.4(2) ?
C79 P21 C73 103.9(3) ?
C79 P21 C67 102.7(3) ?
C73 P21 C67 101.2(3) ?
C79 P21 Cu2 114.7(2) ?
C73 P21 Cu2 118.6(2) ?
C67 P21 Cu2 113.6(2) ?
C91 P22 C85 103.3(3) ?
C91 P22 C97 104.2(3) ?
C85 P22 C97 102.8(3) ?
C91 P22 Cu2 117.5(2) ?
C85 P22 Cu2 113.9(2) ?
C97 P22 Cu2 113.5(2) ?
C22 N21 C26 120.1(6) ?
C22 N21 Cu2 117.6(5) ?
C26 N21 Cu2 122.2(5) ?
C24 N23 C22 124.2(6) ?
C24 N23 H23 117.9 ?
C22 N23 H23 117.9 ?
C24 N25 C26 124.5(6) ?
C24 N25 H25 117.7 ?
C26 N25 H25 117.8 ?
N21 C22 N23 118.9(6) ?
N21 C22 S22 120.8(5) ?
N23 C22 S22 120.3(5) ?
N25 C24 N23 113.2(6) ?
N25 C24 S24 124.7(5) ?
N23 C24 S24 122.1(6) ?
N21 C26 N25 118.6(6) ?
N21 C26 S26 121.1(5) ?
N25 C26 S26 120.4(5) ?
C68 C67 C72 119.3(7) ?
C68 C67 P21 118.0(5) ?
C72 C67 P21 122.7(5) ?
C69 C68 C67 120.7(7) ?
C69 C68 H68 119.6 ?
C67 C68 H68 119.6 ?
C68 C69 C70 119.6(7) ?
C68 C69 H69 120.2 ?
C70 C69 H69 120.2 ?
C71 C70 C69 120.3(7) ?
C71 C70 H70 119.9 ?
C69 C70 H70 119.9 ?
C70 C71 C72 119.7(7) ?
C70 C71 H71 120.1 ?
C72 C71 H71 120.1 ?
C67 C72 C71 120.3(7) ?
C67 C72 H72 119.9 ?
C71 C72 H72 119.9 ?
C78 C73 C74 119.1(7) ?
C78 C73 P21 122.0(6) ?
C74 C73 P21 118.9(6) ?
C75 C74 C73 120.0(7) ?
C75 C74 H74 120.0 ?
C73 C74 H74 120.0 ?
C76 C75 C74 120.1(7) ?
C76 C75 H75 120.0 ?
C74 C75 H75 119.9 ?
C75 C76 C77 120.3(7) ?
C75 C76 H76 119.8 ?
C77 C76 H76 119.8 ?
C76 C77 C78 119.4(7) ?
C76 C77 H77 120.3 ?
C78 C77 H77 120.3 ?
C73 C78 C77 121.1(7) ?
C73 C78 H78 119.5 ?
C77 C78 H78 119.5 ?
C80 C79 C84 118.3(6) ?
C80 C79 P21 124.0(5) ?
C84 C79 P21 117.7(5) ?
C81 C80 C79 121.2(7) ?
C81 C80 H80 119.4 ?
C79 C80 H80 119.4 ?
C80 C81 C82 119.7(7) ?
C80 C81 H81 120.2 ?
C82 C81 H81 120.2 ?
C83 C82 C81 119.6(7) ?
C83 C82 H82 120.2 ?
C81 C82 H82 120.2 ?
C84 C83 C82 120.6(7) ?
C84 C83 H83 119.7 ?
C82 C83 H83 119.7 ?
C83 C84 C79 120.5(7) ?
C83 C84 H84 119.7 ?
C79 C84 H84 119.7 ?
C86 C85 C90 120.2(6) ?
C86 C85 P22 118.5(5) ?
C90 C85 P22 121.3(5) ?
C85 C86 C87 119.3(7) ?
C85 C86 H86 120.3 ?
C87 C86 H86 120.3 ?
C88 C87 C86 120.5(7) ?
C88 C87 H87 119.7 ?
C86 C87 H87 119.7 ?
C87 C88 C89 120.6(7) ?
C87 C88 H88 119.7 ?
C89 C88 H88 119.7 ?
C88 C89 C90 119.6(7) ?
C88 C89 H89 120.2 ?
C90 C89 H89 120.2 ?
C89 C90 C85 119.8(6) ?
C89 C90 H90 120.1 ?
C85 C90 H90 120.1 ?
C92 C91 C96 118.7(6) ?
C92 C91 P22 123.5(5) ?
C96 C91 P22 117.8(5) ?
C93 C92 C91 120.4(6) ?
C93 C92 H92 119.8 ?
C91 C92 H92 119.8 ?
C94 C93 C92 120.6(7) ?
C94 C93 H93 119.7 ?
C92 C93 H93 119.7 ?
C95 C94 C93 119.9(7) ?
C95 C94 H94 120.0 ?
C93 C94 H94 120.1 ?
C94 C95 C96 120.6(7) ?
C94 C95 H95 119.7 ?
C96 C95 H95 119.7 ?
C95 C96 C91 119.8(7) ?
C95 C96 H96 120.1 ?
C91 C96 H96 120.1 ?
C98 C97 C102 118.7(6) ?
C98 C97 P22 124.6(5) ?
C102 C97 P22 116.7(5) ?
C99 C98 C97 120.3(6) ?
C99 C98 H98 119.8 ?
C97 C98 H98 119.8 ?
C98 C99 C100 120.9(6) ?
C98 C99 H99 119.6 ?
C100 C99 H99 119.6 ?
C101 C100 C99 119.3(6) ?
C101 C100 H100 120.4 ?
C99 C100 H100 120.4 ?
C102 C101 C100 120.3(7) ?
C102 C101 H101 119.8 ?
C100 C101 H101 119.8 ?
C101 C102 C97 120.5(6) ?
C101 C102 H102 119.8 ?
C97 C102 H102 119.8 ?
H1A O1 H1B 109.6 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N11 2.008(5) y
Cu1 P12 2.220(2) y
Cu1 P11 2.254(2) y
Cu1 S12 2.879(2) y
S12 C12 1.681(7) ?
S14 C14 1.663(7) ?
S16 C16 1.664(7) ?
P11 C43 1.835(7) ?
P11 C37 1.838(7) ?
P11 C31 1.839(7) ?
P12 C49 1.823(7) ?
P12 C61 1.828(7) ?
P12 C55 1.829(7) ?
N11 C12 1.349(9) ?
N11 C16 1.362(9) ?
N13 C12 1.358(9) ?
N13 C14 1.363(9) ?
N13 H13 0.8599 ?
N15 C14 1.368(9) ?
N15 C16 1.376(9) ?
N15 H15 0.8600 ?
C31 C36 1.371(10) ?
C31 C32 1.397(9) ?
C32 C33 1.380(10) ?
C32 H32 0.9500 ?
C33 C34 1.376(11) ?
C33 H33 0.9500 ?
C34 C35 1.374(11) ?
C34 H34 0.9500 ?
C35 C36 1.411(10) ?
C35 H35 0.9500 ?
C36 H36 0.9500 ?
C37 C38 1.384(10) ?
C37 C42 1.406(10) ?
C38 C39 1.398(10) ?
C38 H38 0.9500 ?
C39 C40 1.388(11) ?
C39 H39 0.9500 ?
C40 C41 1.380(10) ?
C40 H40 0.9500 ?
C41 C42 1.396(10) ?
C41 H41 0.9500 ?
C42 H42 0.9500 ?
C43 C44 1.384(9) ?
C43 C48 1.405(10) ?
C44 C45 1.410(9) ?
C44 H44 0.9500 ?
C45 C46 1.374(10) ?
C45 H45 0.9500 ?
C46 C47 1.373(11) ?
C46 H46 0.9500 ?
C47 C48 1.386(10) ?
C47 H47 0.9500 ?
C48 H48 0.9500 ?
C49 C54 1.383(9) ?
C49 C50 1.406(10) ?
C50 C51 1.396(10) ?
C50 H50 0.9500 ?
C51 C52 1.381(11) ?
C51 H51 0.9500 ?
C52 C53 1.394(11) ?
C52 H52 0.9500 ?
C53 C54 1.381(11) ?
C53 H53 0.9500 ?
C54 H54 0.9500 ?
C55 C56 1.393(10) ?
C55 C60 1.397(10) ?
C56 C57 1.379(10) ?
C56 H56 0.9500 ?
C57 C58 1.390(12) ?
C57 H57 0.9500 ?
C58 C59 1.377(12) ?
C58 H58 0.9500 ?
C59 C60 1.371(11) ?
C59 H59 0.9500 ?
C60 H60 0.9500 ?
C61 C66 1.375(10) ?
C61 C62 1.393(10) ?
C62 C63 1.367(11) ?
C62 H62 0.9500 ?
C63 C64 1.392(11) ?
C63 H63 0.9500 ?
C64 C65 1.390(11) ?
C64 H64 0.9500 ?
C65 C66 1.392(10) ?
C65 H65 0.9500 ?
C66 H66 0.9500 ?
Cu2 N21 2.015(6) y
Cu2 P21 2.2494(19) y
Cu2 P22 2.2729(19) y
Cu2 S22 3.144(2) y
S22 C22 1.680(7) ?
S24 C24 1.652(7) ?
S26 C26 1.680(7) ?
P21 C79 1.832(7) ?
P21 C73 1.837(7) ?
P21 C67 1.837(7) ?
P22 C91 1.820(7) ?
P22 C85 1.827(7) ?
P22 C97 1.832(7) ?
N21 C22 1.331(9) ?
N21 C26 1.364(9) ?
N23 C24 1.379(9) ?
N23 C22 1.382(9) ?
N23 H23 0.8599 ?
N25 C24 1.355(9) ?
N25 C26 1.378(9) ?
N25 H25 0.8600 ?
C67 C68 1.383(10) ?
C67 C72 1.389(10) ?
C68 C69 1.379(11) ?
C68 H68 0.9500 ?
C69 C70 1.394(11) ?
C69 H69 0.9500 ?
C70 C71 1.373(11) ?
C70 H70 0.9500 ?
C71 C72 1.395(10) ?
C71 H71 0.9500 ?
C72 H72 0.9500 ?
C73 C78 1.377(10) ?
C73 C74 1.410(10) ?
C74 C75 1.396(11) ?
C74 H74 0.9500 ?
C75 C76 1.382(12) ?
C75 H75 0.9500 ?
C76 C77 1.391(11) ?
C76 H76 0.9500 ?
C77 C78 1.399(11) ?
C77 H77 0.9500 ?
C78 H78 0.9500 ?
C79 C80 1.392(10) ?
C79 C84 1.401(10) ?
C80 C81 1.384(10) ?
C80 H80 0.9500 ?
C81 C82 1.393(11) ?
C81 H81 0.9500 ?
C82 C83 1.382(11) ?
C82 H82 0.9500 ?
C83 C84 1.380(10) ?
C83 H83 0.9500 ?
C84 H84 0.9500 ?
C85 C86 1.381(10) ?
C85 C90 1.401(10) ?
C86 C87 1.405(10) ?
C86 H86 0.9500 ?
C87 C88 1.368(11) ?
C87 H87 0.9500 ?
C88 C89 1.390(11) ?
C88 H88 0.9500 ?
C89 C90 1.394(10) ?
C89 H89 0.9500 ?
C90 H90 0.9500 ?
C91 C92 1.397(9) ?
C91 C96 1.419(9) ?
C92 C93 1.388(9) ?
C92 H92 0.9500 ?
C93 C94 1.384(10) ?
C93 H93 0.9500 ?
C94 C95 1.383(11) ?
C94 H94 0.9500 ?
C95 C96 1.387(10) ?
C95 H95 0.9500 ?
C96 H96 0.9500 ?
C97 C98 1.400(9) ?
C97 C102 1.406(9) ?
C98 C99 1.377(10) ?
C98 H98 0.9500 ?
C99 C100 1.392(10) ?
C99 H99 0.9500 ?
C100 C101 1.391(10) ?
C100 H100 0.9500 ?
C101 C102 1.383(10) ?
C101 H101 0.9500 ?
C102 H102 0.9500 ?
O1 H1A 0.8672 ?
O1 H1B 0.8682 ?
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
N13 H13 S26 0.86 2.47 3.315(6) 168.9 2
N15 H15 O1 0.86 2.04 2.876(9) 164.3 .
C32 H32 S16 0.95 2.96 3.884(8) 164.3 .
C38 H38 S24 0.95 2.95 3.693(8) 136.3 .
C48 H48 S12 0.95 2.88 3.798(8) 163.7 .
N25 H25 S12 0.86 2.47 3.305(6) 163.0 2_545
C68 H68 S22 0.95 2.75 3.484(8) 135.0 .
C72 H72 S14 0.95 2.94 3.534(8) 122.1 1_654
C74 H74 S26 0.95 2.70 3.638(8) 168.2 .
C78 H78 S14 0.95 2.94 3.810(8) 153.5 1_654
C98 H98 S14 0.95 2.95 3.438(7) 113.0 1_554
C102 H102 S26 0.95 2.88 3.817(7) 170.0 .
O1 H1A S22 0.87 2.90 3.568(7) 134.8 2_545
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
C16 N11 C12 N13 -0.2(10)
Cu1 N11 C12 N13 -174.6(5)
C16 N11 C12 S12 -179.2(5)
Cu1 N11 C12 S12 6.5(7)
C14 N13 C12 N11 3.3(10)
C14 N13 C12 S12 -177.8(5)
Cu1 S12 C12 N11 -4.5(5)
Cu1 S12 C12 N13 176.6(7)
C12 N13 C14 N15 -3.2(10)
C12 N13 C14 S14 177.0(5)
C16 N15 C14 N13 0.3(10)
C16 N15 C14 S14 -179.9(5)
C12 N11 C16 N15 -2.4(10)
Cu1 N11 C16 N15 170.7(5)
C12 N11 C16 S16 177.9(5)
Cu1 N11 C16 S16 -8.9(9)
C14 N15 C16 N11 2.4(10)
C14 N15 C16 S16 -177.9(5)
C43 P11 C31 C36 -6.1(7)
C37 P11 C31 C36 100.7(6)
Cu1 P11 C31 C36 -129.6(6)
C43 P11 C31 C32 170.5(6)
C37 P11 C31 C32 -82.7(6)
Cu1 P11 C31 C32 47.0(6)
C36 C31 C32 C33 -0.1(11)
P11 C31 C32 C33 -176.9(5)
C31 C32 C33 C34 1.0(11)
C32 C33 C34 C35 -1.5(11)
C33 C34 C35 C36 1.0(12)
C32 C31 C36 C35 -0.3(11)
P11 C31 C36 C35 176.3(6)
C34 C35 C36 C31 -0.2(11)
C43 P11 C37 C38 80.2(6)
C31 P11 C37 C38 -26.8(7)
Cu1 P11 C37 C38 -152.0(5)
C43 P11 C37 C42 -93.5(6)
C31 P11 C37 C42 159.5(5)
Cu1 P11 C37 C42 34.4(6)
C42 C37 C38 C39 -2.7(10)
P11 C37 C38 C39 -176.3(5)
C37 C38 C39 C40 2.3(11)
C38 C39 C40 C41 -1.0(11)
C39 C40 C41 C42 0.2(11)
C40 C41 C42 C37 -0.6(11)
C38 C37 C42 C41 1.8(10)
P11 C37 C42 C41 175.7(5)
C37 P11 C43 C44 -5.7(7)
C31 P11 C43 C44 102.4(6)
Cu1 P11 C43 C44 -136.2(5)
C37 P11 C43 C48 172.7(6)
C31 P11 C43 C48 -79.2(6)
Cu1 P11 C43 C48 42.2(6)
C48 C43 C44 C45 0.8(10)
P11 C43 C44 C45 179.2(5)
C43 C44 C45 C46 0.4(11)
C44 C45 C46 C47 -1.4(11)
C45 C46 C47 C48 1.2(12)
C46 C47 C48 C43 0.0(12)
C44 C43 C48 C47 -1.0(11)
P11 C43 C48 C47 -179.5(6)
C61 P12 C49 C54 95.4(6)
C55 P12 C49 C54 -13.6(7)
Cu1 P12 C49 C54 -131.0(5)
C61 P12 C49 C50 -88.4(6)
C55 P12 C49 C50 162.7(5)
Cu1 P12 C49 C50 45.2(5)
C54 C49 C50 C51 -0.1(10)
P12 C49 C50 C51 -176.7(6)
C49 C50 C51 C52 1.9(11)
C50 C51 C52 C53 -2.6(11)
C51 C52 C53 C54 1.4(12)
C52 C53 C54 C49 0.4(11)
C50 C49 C54 C53 -1.0(10)
P12 C49 C54 C53 175.2(6)
C49 P12 C55 C56 -49.4(6)
C61 P12 C55 C56 -156.8(6)
Cu1 P12 C55 C56 68.5(6)
C49 P12 C55 C60 139.5(6)
C61 P12 C55 C60 32.1(7)
Cu1 P12 C55 C60 -102.5(6)
C60 C55 C56 C57 -0.8(10)
P12 C55 C56 C57 -172.2(5)
C55 C56 C57 C58 0.9(11)
C56 C57 C58 C59 -0.2(11)
C57 C58 C59 C60 -0.5(12)
C58 C59 C60 C55 0.5(12)
C56 C55 C60 C59 0.1(11)
P12 C55 C60 C59 171.3(6)
C49 P12 C61 C66 115.8(6)
C55 P12 C61 C66 -132.9(6)
Cu1 P12 C61 C66 -8.0(7)
C49 P12 C61 C62 -61.9(6)
C55 P12 C61 C62 49.4(6)
Cu1 P12 C61 C62 174.4(5)
C66 C61 C62 C63 -0.3(11)
P12 C61 C62 C63 177.4(6)
C61 C62 C63 C64 -0.1(11)
C62 C63 C64 C65 0.8(11)
C63 C64 C65 C66 -1.1(11)
C62 C61 C66 C65 0.0(10)
P12 C61 C66 C65 -177.7(5)
C64 C65 C66 C61 0.7(11)
C26 N21 C22 N23 6.8(10)
Cu2 N21 C22 N23 -176.6(5)
C26 N21 C22 S22 -173.3(5)
Cu2 N21 C22 S22 3.3(8)
C24 N23 C22 N21 -2.2(10)
C24 N23 C22 S22 177.9(5)
Cu2 S22 C22 N21 -2.1(5)
Cu2 S22 C22 N23 177.8(6)
C26 N25 C24 N23 6.3(10)
C26 N25 C24 S24 -174.5(5)
C22 N23 C24 N25 -4.1(10)
C22 N23 C24 S24 176.6(5)
C22 N21 C26 N25 -4.8(10)
Cu2 N21 C26 N25 178.8(5)
C22 N21 C26 S26 174.2(5)
Cu2 N21 C26 S26 -2.2(8)
C24 N25 C26 N21 -2.2(10)
C24 N25 C26 S26 178.8(5)
C79 P21 C67 C68 159.5(6)
C73 P21 C67 C68 -93.2(6)
Cu2 P21 C67 C68 35.0(6)
C79 P21 C67 C72 -23.9(7)
C73 P21 C67 C72 83.4(6)
Cu2 P21 C67 C72 -148.4(5)
C72 C67 C68 C69 -1.2(11)
P21 C67 C68 C69 175.5(6)
C67 C68 C69 C70 1.7(11)
C68 C69 C70 C71 -2.6(12)
C69 C70 C71 C72 3.0(11)
C68 C67 C72 C71 1.6(11)
P21 C67 C72 C71 -175.0(5)
C70 C71 C72 C67 -2.5(11)
C79 P21 C73 C78 63.6(7)
C67 P21 C73 C78 -42.6(7)
Cu2 P21 C73 C78 -167.6(5)
C79 P21 C73 C74 -117.8(6)
C67 P21 C73 C74 136.0(6)
Cu2 P21 C73 C74 11.0(7)
C78 C73 C74 C75 1.3(11)
P21 C73 C74 C75 -177.4(6)
C73 C74 C75 C76 -0.4(11)
C74 C75 C76 C77 -0.3(12)
C75 C76 C77 C78 0.1(12)
C74 C73 C78 C77 -1.4(11)
P21 C73 C78 C77 177.2(6)
C76 C77 C78 C73 0.7(12)
C73 P21 C79 C80 4.7(7)
C67 P21 C79 C80 109.8(6)
Cu2 P21 C79 C80 -126.5(5)
C73 P21 C79 C84 -175.2(5)
C67 P21 C79 C84 -70.1(6)
Cu2 P21 C79 C84 53.7(6)
C84 C79 C80 C81 1.4(10)
P21 C79 C80 C81 -178.5(6)
C79 C80 C81 C82 0.7(11)
C80 C81 C82 C83 -2.1(11)
C81 C82 C83 C84 1.5(11)
C82 C83 C84 C79 0.6(11)
C80 C79 C84 C83 -2.0(10)
P21 C79 C84 C83 177.9(6)
C91 P22 C85 C86 110.5(6)
C97 P22 C85 C86 -141.2(6)
Cu2 P22 C85 C86 -18.0(6)
C91 P22 C85 C90 -68.7(6)
C97 P22 C85 C90 39.6(6)
Cu2 P22 C85 C90 162.8(5)
C90 C85 C86 C87 0.4(10)
P22 C85 C86 C87 -178.8(6)
C85 C86 C87 C88 -0.7(11)
C86 C87 C88 C89 0.3(12)
C87 C88 C89 C90 0.4(11)
C88 C89 C90 C85 -0.6(10)
C86 C85 C90 C89 0.2(10)
P22 C85 C90 C89 179.4(5)
C85 P22 C91 C92 -1.4(7)
C97 P22 C91 C92 -108.6(6)
Cu2 P22 C91 C92 124.9(6)
C85 P22 C91 C96 178.8(6)
C97 P22 C91 C96 71.6(6)
Cu2 P22 C91 C96 -54.9(6)
C96 C91 C92 C93 0.1(10)
P22 C91 C92 C93 -179.7(6)
C91 C92 C93 C94 -1.9(11)
C92 C93 C94 C95 2.5(11)
C93 C94 C95 C96 -1.3(12)
C94 C95 C96 C91 -0.6(11)
C92 C91 C96 C95 1.1(10)
P22 C91 C96 C95 -179.0(6)
C91 P22 C97 C98 1.5(6)
C85 P22 C97 C98 -106.0(6)
Cu2 P22 C97 C98 130.5(5)
C91 P22 C97 C102 -179.0(5)
C85 P22 C97 C102 73.5(5)
Cu2 P22 C97 C102 -50.1(5)
C102 C97 C98 C99 -1.1(10)
P22 C97 C98 C99 178.4(5)
C97 C98 C99 C100 2.6(10)
C98 C99 C100 C101 -2.4(11)
C99 C100 C101 C102 0.6(11)
C100 C101 C102 C97 0.9(10)
C98 C97 C102 C101 -0.7(10)
P22 C97 C102 C101 179.8(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168354192
