#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:29:40 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014363.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_7014363
loop_
_publ_author_name
'Singh, Bandana'
'Drew, Michael G. B.'
'Kociok-Kohn, Gabriele'
'Molloy, Kieran C.'
'Singh, Nanhai'
_publ_section_title
;
 Unprecedented coordination of dithiocarbimate in multinuclear and
 heteroleptic complexes.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              623
_journal_page_last               631
_journal_paper_doi               10.1039/c0dt00582g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C85 H87 Cu2 N O7 P4 S3'
_chemical_formula_weight         1581.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.180(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.785(2)
_cell_length_b                   16.651(2)
_cell_length_c                   24.213(3)
_cell_measurement_reflns_used    6369
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.51
_cell_measurement_theta_min      2.40
_cell_volume                     7955.5(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ortep3
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_sigmaI/netI    0.1028
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            51499
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.06
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1724
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.344
_refine_diff_density_min         -0.908
_refine_diff_density_rms         0.137
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         19704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1098P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.2209
_reflns_number_gt                11621
_reflns_number_total             19704
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00582G.TXT
_cod_data_source_block           complex1
_cod_original_cell_volume        7955.6(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7014363
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 1.25632(3) 0.89004(3) 0.31693(2) 0.02501(15) Uani 1 1 d . . .
Cu2 Cu 1.22224(2) 0.63426(3) 0.40496(2) 0.02187(15) Uani 1 1 d . . .
S1 S 1.22347(6) 0.74637(6) 0.46663(5) 0.0251(3) Uani 1 1 d . . .
S2 S 1.24089(5) 0.75154(6) 0.34742(5) 0.0241(2) Uani 1 1 d . . .
P3 P 1.31535(5) 0.55830(7) 0.42065(5) 0.0234(3) Uani 1 1 d . . .
S3 S 1.22827(6) 0.94435(7) 0.45316(5) 0.0290(3) Uani 1 1 d . . .
P4 P 1.12236(5) 0.57980(7) 0.37578(5) 0.0203(2) Uani 1 1 d . . .
P2 P 1.16679(6) 0.93431(6) 0.26362(5) 0.0224(3) Uani 1 1 d . . .
P1 P 1.36380(6) 0.91104(7) 0.29734(5) 0.0277(3) Uani 1 1 d . . .
O1 O 1.28370(16) 0.93551(19) 0.49467(13) 0.0333(8) Uani 1 1 d . . .
C8 C 1.2325(2) 0.8018(3) 0.40851(19) 0.0254(10) Uani 1 1 d . . .
C75 C 1.0514(2) 0.5986(3) 0.41724(19) 0.0238(9) Uani 1 1 d . . .
C33 C 1.1526(2) 0.8875(2) 0.19546(18) 0.0232(9) Uani 1 1 d . . .
C51 C 1.3413(2) 0.4987(3) 0.36243(19) 0.0258(10) Uani 1 1 d . . .
C28 C 1.1995(2) 1.0926(3) 0.2878(2) 0.0274(10) Uani 1 1 d . . .
H28 H 1.2116 1.0725 0.3230 0.033 Uiso 1 1 calc R . .
C15 C 1.3740(2) 0.9598(3) 0.23104(19) 0.0263(10) Uani 1 1 d . . .
C34 C 1.0888(2) 0.8830(3) 0.16768(19) 0.0268(10) Uani 1 1 d . . .
H34 H 1.0514 0.9027 0.1845 0.032 Uiso 1 1 calc R . .
C64 C 1.1424(2) 0.4215(3) 0.40866(19) 0.0257(10) Uani 1 1 d . . .
H64 H 1.1584 0.4440 0.4423 0.031 Uiso 1 1 calc R . .
C71 C 1.1128(2) 0.6719(3) 0.21912(19) 0.0282(10) Uani 1 1 d . . .
H71 H 1.1437 0.6834 0.1930 0.034 Uiso 1 1 calc R . .
C44 C 1.0668(2) 0.8463(3) 0.31149(19) 0.0248(10) Uani 1 1 d . . .
H44 H 1.0961 0.8031 0.3084 0.030 Uiso 1 1 calc R . .
C70 C 1.1346(2) 0.6369(3) 0.26858(19) 0.0255(10) Uani 1 1 d . . .
H70 H 1.1803 0.6246 0.2757 0.031 Uiso 1 1 calc R . .
C45 C 1.3921(2) 0.6105(3) 0.44713(19) 0.0255(10) Uani 1 1 d . . .
C27 C 1.1718(2) 1.0417(2) 0.24667(18) 0.0213(9) Uani 1 1 d . . .
C67 C 1.0955(2) 0.3537(3) 0.3094(2) 0.0310(11) Uani 1 1 d . . .
H67 H 1.0794 0.3310 0.2759 0.037 Uiso 1 1 calc R . .
C69 C 1.0894(2) 0.6197(2) 0.30813(18) 0.0213(9) Uani 1 1 d . . .
C65 C 1.1424(2) 0.3383(3) 0.4024(2) 0.0287(10) Uani 1 1 d . . .
H65 H 1.1580 0.3055 0.4317 0.034 Uiso 1 1 calc R . .
C32 C 1.1534(2) 1.0721(2) 0.19496(18) 0.0230(9) Uani 1 1 d . . .
H32 H 1.1343 1.0384 0.1674 0.028 Uiso 1 1 calc R . .
C31 C 1.1632(2) 1.1532(3) 0.1835(2) 0.0273(10) Uani 1 1 d . . .
H31 H 1.1509 1.1735 0.1484 0.033 Uiso 1 1 calc R . .
C73 C 0.9995(2) 0.6730(2) 0.24673(19) 0.0266(10) Uani 1 1 d . . .
H73 H 0.9539 0.6850 0.2393 0.032 Uiso 1 1 calc R . .
C5 C 1.1529(2) 0.9240(3) 0.48476(19) 0.0289(10) Uani 1 1 d . . .
C7 C 1.0319(3) 0.9107(3) 0.4787(2) 0.0333(11) Uani 1 1 d . . .
H7 H 0.9907 0.9130 0.4578 0.040 Uiso 1 1 calc R . .
N1 N 1.23407(19) 0.8822(2) 0.40252(15) 0.0260(8) Uani 1 1 d . . .
C68 C 1.0957(2) 0.4364(3) 0.3155(2) 0.0276(10) Uani 1 1 d . . .
H68 H 1.0803 0.4688 0.2860 0.033 Uiso 1 1 calc R . .
C66 C 1.1189(2) 0.3051(3) 0.3525(2) 0.0280(10) Uani 1 1 d . . .
H66 H 1.1188 0.2496 0.3481 0.034 Uiso 1 1 calc R . .
C41 C 0.9799(2) 0.9753(3) 0.32233(19) 0.0283(10) Uani 1 1 d . . .
H41 H 0.9508 1.0185 0.3258 0.034 Uiso 1 1 calc R . .
C61 C 1.2431(2) 0.4563(3) 0.5570(2) 0.0324(11) Uani 1 1 d . . .
H61 H 1.2199 0.4745 0.5866 0.039 Uiso 1 1 calc R . .
C39 C 1.0849(2) 0.9233(2) 0.29368(18) 0.0224(9) Uani 1 1 d . . .
C4 C 1.1546(3) 0.9060(3) 0.5411(2) 0.0348(11) Uani 1 1 d . . .
H4 H 1.1957 0.9040 0.5622 0.042 Uiso 1 1 calc R . .
C30 C 1.1911(2) 1.2028(3) 0.2242(2) 0.0333(11) Uani 1 1 d . . .
H30 H 1.1980 1.2568 0.2166 0.040 Uiso 1 1 calc R . .
C6 C 1.0909(2) 0.9257(3) 0.45350(19) 0.0303(11) Uani 1 1 d . . .
H6 H 1.0894 0.9370 0.4158 0.036 Uiso 1 1 calc R . .
C42 C 0.9609(2) 0.8995(3) 0.33886(19) 0.0270(10) Uani 1 1 d . . .
H42 H 0.9191 0.8916 0.3533 0.032 Uiso 1 1 calc R . .
C80 C 1.0008(2) 0.5416(3) 0.42480(19) 0.0250(10) Uani 1 1 d . . .
H80 H 1.0059 0.4892 0.4124 0.030 Uiso 1 1 calc R . .
C2 C 1.0326(3) 0.8923(3) 0.5347(2) 0.0299(11) Uani 1 1 d . . .
C57 C 1.2993(2) 0.4841(3) 0.47379(19) 0.0256(10) Uani 1 1 d . . .
C63 C 1.1190(2) 0.4712(2) 0.36574(18) 0.0213(9) Uani 1 1 d . . .
C76 C 1.0432(2) 0.6754(3) 0.43799(19) 0.0274(10) Uani 1 1 d . . .
H76 H 1.0774 0.7132 0.4351 0.033 Uiso 1 1 calc R . .
C38 C 1.2079(2) 0.8562(3) 0.17020(19) 0.0296(11) Uani 1 1 d . . .
H38 H 1.2508 0.8578 0.1887 0.036 Uiso 1 1 calc R . .
C79 C 0.9429(2) 0.5630(3) 0.45072(19) 0.0275(10) Uani 1 1 d . . .
H79 H 0.9097 0.5248 0.4559 0.033 Uiso 1 1 calc R . .
C58 C 1.3128(2) 0.4022(3) 0.4687(2) 0.0282(10) Uani 1 1 d . . .
H58 H 1.3366 0.3839 0.4395 0.034 Uiso 1 1 calc R . .
C72 C 1.0447(2) 0.6902(2) 0.20819(19) 0.0268(10) Uani 1 1 d . . .
H72 H 1.0298 0.7140 0.1748 0.032 Uiso 1 1 calc R . .
C74 C 1.0216(2) 0.6375(2) 0.29705(19) 0.0241(9) Uani 1 1 d . . .
H74 H 0.9907 0.6258 0.3231 0.029 Uiso 1 1 calc R . .
C29 C 1.2091(2) 1.1734(3) 0.2765(2) 0.0318(11) Uani 1 1 d . . .
H29 H 1.2275 1.2075 0.3041 0.038 Uiso 1 1 calc R . .
C3 C 1.0949(3) 0.8911(3) 0.5653(2) 0.0353(12) Uani 1 1 d . . .
H3 H 1.0963 0.8801 0.6030 0.042 Uiso 1 1 calc R . .
C60 C 1.2566(2) 0.3750(3) 0.5509(2) 0.0370(12) Uani 1 1 d . . .
H60 H 1.2423 0.3383 0.5766 0.044 Uiso 1 1 calc R . .
C40 C 1.0423(2) 0.9871(3) 0.30051(18) 0.0249(10) Uani 1 1 d . . .
H40 H 1.0552 1.0384 0.2905 0.030 Uiso 1 1 calc R . .
C16 C 1.3494(2) 1.0386(3) 0.2229(2) 0.0317(11) Uani 1 1 d . . .
H16 H 1.3282 1.0639 0.2511 0.038 Uiso 1 1 calc R . .
C21 C 1.4159(2) 0.8218(3) 0.2926(2) 0.0334(11) Uani 1 1 d . . .
C78 C 0.9350(2) 0.6400(3) 0.4685(2) 0.0311(11) Uani 1 1 d . . .
H78 H 0.8955 0.6545 0.4845 0.037 Uiso 1 1 calc R . .
C46 C 1.4057(2) 0.6850(3) 0.4244(2) 0.0342(12) Uani 1 1 d . . .
H46 H 1.3759 0.7066 0.3968 0.041 Uiso 1 1 calc R . .
C18 C 1.3872(2) 1.0403(4) 0.1316(2) 0.0415(14) Uani 1 1 d . . .
H18 H 1.3926 1.0674 0.0986 0.050 Uiso 1 1 calc R . .
C36 C 1.1362(2) 0.8195(3) 0.0905(2) 0.0318(11) Uani 1 1 d . . .
H36 H 1.1308 0.7969 0.0553 0.038 Uiso 1 1 calc R . .
C20 C 1.4036(2) 0.9224(3) 0.1878(2) 0.0332(11) Uani 1 1 d . . .
H20 H 1.4196 0.8700 0.1919 0.040 Uiso 1 1 calc R . .
C49 C 1.4944(2) 0.6229(3) 0.5063(2) 0.0368(12) Uani 1 1 d . . .
H49 H 1.5242 0.6017 0.5340 0.044 Uiso 1 1 calc R . .
C62 C 1.2648(2) 0.5096(3) 0.51843(19) 0.0288(10) Uani 1 1 d . . .
H62 H 1.2559 0.5641 0.5224 0.035 Uiso 1 1 calc R . .
C26 C 1.3855(3) 0.7534(3) 0.2693(2) 0.0366(12) Uani 1 1 d . . .
H26 H 1.3396 0.7544 0.2578 0.044 Uiso 1 1 calc R . .
C50 C 1.4365(2) 0.5795(3) 0.48860(19) 0.0291(10) Uani 1 1 d . . .
H50 H 1.4278 0.5301 0.5045 0.035 Uiso 1 1 calc R . .
C17 C 1.3561(2) 1.0786(3) 0.1741(2) 0.0365(12) Uani 1 1 d . . .
H17 H 1.3401 1.1309 0.1695 0.044 Uiso 1 1 calc R . .
C9 C 1.4144(2) 0.9746(3) 0.3468(2) 0.0324(11) Uani 1 1 d . . .
C14 C 1.4017(2) 0.9679(3) 0.4027(2) 0.0378(12) Uani 1 1 d . . .
H14 H 1.3689 0.9323 0.4136 0.045 Uiso 1 1 calc R . .
C35 C 1.0802(2) 0.8494(3) 0.1151(2) 0.0287(10) Uani 1 1 d . . .
H35 H 1.0373 0.8470 0.0966 0.034 Uiso 1 1 calc R . .
C59 C 1.2910(2) 0.3484(3) 0.5070(2) 0.0361(12) Uani 1 1 d . . .
H59 H 1.2997 0.2939 0.5030 0.043 Uiso 1 1 calc R . .
C37 C 1.1997(3) 0.8228(3) 0.1178(2) 0.0388(12) Uani 1 1 d . . .
H37 H 1.2370 0.8027 0.1011 0.047 Uiso 1 1 calc R . .
C54 C 1.3704(3) 0.4098(4) 0.2696(2) 0.0477(15) Uani 1 1 d . . .
H54 H 1.3804 0.3806 0.2384 0.057 Uiso 1 1 calc R . .
C43 C 1.0047(2) 0.8358(3) 0.33372(19) 0.0286(10) Uani 1 1 d . . .
H43 H 0.9924 0.7850 0.3454 0.034 Uiso 1 1 calc R . .
C10 C 1.4644(2) 1.0271(3) 0.3317(2) 0.0414(13) Uani 1 1 d . . .
H10 H 1.4734 1.0316 0.2947 0.050 Uiso 1 1 calc R . .
C22 C 1.4839(2) 0.8189(3) 0.3094(2) 0.0386(12) Uani 1 1 d . . .
H22 H 1.5051 0.8645 0.3245 0.046 Uiso 1 1 calc R . .
C56 C 1.2912(3) 0.4541(3) 0.3327(2) 0.0421(14) Uani 1 1 d . . .
H56 H 1.2471 0.4548 0.3435 0.051 Uiso 1 1 calc R . .
C13 C 1.4385(3) 1.0148(4) 0.4421(2) 0.0482(15) Uani 1 1 d . . .
H13 H 1.4295 1.0107 0.4792 0.058 Uiso 1 1 calc R . .
C47 C 1.4636(3) 0.7270(3) 0.4426(2) 0.0428(13) Uani 1 1 d . . .
H47 H 1.4726 0.7768 0.4273 0.051 Uiso 1 1 calc R . .
C77 C 0.9851(2) 0.6966(3) 0.4628(2) 0.0340(11) Uani 1 1 d . . .
H77 H 0.9798 0.7487 0.4757 0.041 Uiso 1 1 calc R . .
C11 C 1.5012(3) 1.0729(4) 0.3715(2) 0.0488(15) Uani 1 1 d . . .
H11 H 1.5347 1.1077 0.3610 0.059 Uiso 1 1 calc R . .
C19 C 1.4096(3) 0.9634(4) 0.1380(2) 0.0482(15) Uani 1 1 d . . .
H19 H 1.4290 0.9379 0.1089 0.058 Uiso 1 1 calc R . .
C52 C 1.4057(3) 0.4984(3) 0.3448(2) 0.0405(13) Uani 1 1 d . . .
H52 H 1.4399 0.5278 0.3640 0.049 Uiso 1 1 calc R . .
C48 C 1.5083(2) 0.6945(3) 0.4842(2) 0.0390(13) Uani 1 1 d . . .
H48 H 1.5474 0.7222 0.4964 0.047 Uiso 1 1 calc R . .
C53 C 1.4199(3) 0.4544(4) 0.2983(3) 0.0557(16) Uani 1 1 d . . .
H53 H 1.4635 0.4551 0.2864 0.067 Uiso 1 1 calc R . .
C25 C 1.4228(3) 0.6825(3) 0.2630(2) 0.0455(14) Uani 1 1 d . . .
H25 H 1.4023 0.6371 0.2470 0.055 Uiso 1 1 calc R . .
C24 C 1.4899(3) 0.6820(4) 0.2807(3) 0.0538(16) Uani 1 1 d . . .
H24 H 1.5152 0.6355 0.2770 0.065 Uiso 1 1 calc R . .
C23 C 1.5210(3) 0.7499(3) 0.3043(2) 0.0455(14) Uani 1 1 d . . .
H23 H 1.5667 0.7487 0.3165 0.055 Uiso 1 1 calc R . .
C12 C 1.4877(3) 1.0668(4) 0.4270(3) 0.0512(15) Uani 1 1 d . . .
H12 H 1.5119 1.0977 0.4537 0.061 Uiso 1 1 calc R . .
C55 C 1.3064(3) 0.4090(4) 0.2874(3) 0.0519(16) Uani 1 1 d . . .
H55 H 1.2729 0.3778 0.2690 0.062 Uiso 1 1 calc R . .
O2 O 1.22019(17) 1.02174(18) 0.42722(14) 0.0373(8) Uani 1 1 d . . .
O7 O 1.3350(2) 0.8299(3) 0.57977(18) 0.0633(12) Uani 1 1 d . . .
H7A H 1.3066 0.8316 0.5534 0.095 Uiso 1 1 calc R . .
C1 C 0.9679(3) 0.8741(3) 0.5616(2) 0.0379(12) Uani 1 1 d . . .
H1A H 0.9654 0.8176 0.5690 0.057 Uiso 1 1 calc R . .
H1B H 0.9297 0.8898 0.5372 0.057 Uiso 1 1 calc R . .
H1C H 0.9673 0.9034 0.5957 0.057 Uiso 1 1 calc R . .
O4 O 1.3302(2) 0.9468(3) 0.6568(2) 0.0636(12) Uani 1 1 d . . .
H4A H 1.3413 0.9087 0.6380 0.095 Uiso 1 1 calc R . .
O3 O 1.3439(3) 1.3945(3) 0.1278(2) 0.0760(14) Uani 1 1 d . . .
H3A H 1.3350 1.4414 0.1347 0.114 Uiso 1 1 calc R . .
O6 O 1.2117(3) 1.3207(3) 0.1120(2) 0.0840(15) Uani 1 1 d . . .
H6A H 1.2368 1.3556 0.1259 0.126 Uiso 1 1 calc R . .
C85 C 1.3731(3) 0.7607(4) 0.5769(3) 0.0525(16) Uani 1 1 d . . .
H85A H 1.4138 0.7723 0.5591 0.079 Uiso 1 1 calc R . .
H85B H 1.3473 0.7207 0.5559 0.079 Uiso 1 1 calc R . .
H85C H 1.3847 0.7409 0.6136 0.079 Uiso 1 1 calc R . .
C81 C 1.3743(4) 1.3903(5) 0.0750(3) 0.073(2) Uani 1 1 d . . .
H81A H 1.3484 1.4224 0.0482 0.109 Uiso 1 1 calc R . .
H81B H 1.3746 1.3356 0.0626 0.109 Uiso 1 1 calc R . .
H81C H 1.4199 1.4102 0.0793 0.109 Uiso 1 1 calc R . .
C82 C 1.2720(3) 0.9255(5) 0.6852(3) 0.078(2) Uani 1 1 d . . .
H82A H 1.2803 0.9371 0.7239 0.117 Uiso 1 1 calc R . .
H82B H 1.2630 0.8692 0.6803 0.117 Uiso 1 1 calc R . .
H82C H 1.2337 0.9559 0.6703 0.117 Uiso 1 1 calc R . .
C84 C 1.1853(3) 1.3459(5) 0.0606(3) 0.070(2) Uani 1 1 d . . .
H84A H 1.1880 1.4033 0.0584 0.106 Uiso 1 1 calc R . .
H84B H 1.1389 1.3293 0.0551 0.106 Uiso 1 1 calc R . .
H84C H 1.2108 1.3224 0.0325 0.106 Uiso 1 1 calc R . .
O O 1.2595(3) 0.1834(3) 0.4195(2) 0.0900(16) Uiso 1 1 d . . .
H0 H 1.2569 0.1519 0.4452 0.135 Uiso 1 1 calc R . .
C C 1.3278(4) 0.1863(4) 0.4041(3) 0.080(2) Uiso 1 1 d . . .
H0A H 1.3361 0.2372 0.3874 0.119 Uiso 1 1 calc R . .
H0B H 1.3349 0.1440 0.3782 0.119 Uiso 1 1 calc R . .
H0C H 1.3583 0.1795 0.4365 0.119 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
N1 Cu1 P2 111.48(11) . . ?
N1 Cu1 P1 118.50(11) . . ?
P2 Cu1 P1 123.36(5) . . ?
N1 Cu1 S2 67.27(10) . . ?
P2 Cu1 S2 111.92(4) . . ?
P1 Cu1 S2 110.63(4) . . ?
P4 Cu2 P3 121.30(5) . . ?
P4 Cu2 S1 118.79(4) . . ?
P3 Cu2 S1 111.33(5) . . ?
P4 Cu2 S2 108.06(4) . . ?
P3 Cu2 S2 113.01(4) . . ?
S1 Cu2 S2 74.74(4) . . ?
C8 S1 Cu2 84.51(16) . . ?
C8 S2 Cu2 82.55(15) . . ?
C8 S2 Cu1 79.77(15) . . ?
Cu2 S2 Cu1 162.33(5) . . ?
C45 P3 C57 104.9(2) . . ?
C45 P3 C51 104.9(2) . . ?
C57 P3 C51 104.4(2) . . ?
C45 P3 Cu2 116.26(15) . . ?
C57 P3 Cu2 108.53(14) . . ?
C51 P3 Cu2 116.67(15) . . ?
O2 S3 O1 116.8(2) . . ?
O2 S3 N1 104.8(2) . . ?
O1 S3 N1 111.8(2) . . ?
O2 S3 C5 107.0(2) . . ?
O1 S3 C5 107.7(2) . . ?
N1 S3 C5 108.4(2) . . ?
C75 P4 C63 102.86(19) . . ?
C75 P4 C69 101.1(2) . . ?
C63 P4 C69 103.39(19) . . ?
C75 P4 Cu2 117.16(15) . . ?
C63 P4 Cu2 117.77(14) . . ?
C69 P4 Cu2 112.40(14) . . ?
C33 P2 C39 103.5(2) . . ?
C33 P2 C27 102.7(2) . . ?
C39 P2 C27 104.44(19) . . ?
C33 P2 Cu1 116.33(15) . . ?
C39 P2 Cu1 115.03(15) . . ?
C27 P2 Cu1 113.32(14) . . ?
C21 P1 C15 102.1(2) . . ?
C21 P1 C9 103.1(2) . . ?
C15 P1 C9 103.1(2) . . ?
C21 P1 Cu1 115.94(16) . . ?
C15 P1 Cu1 115.07(14) . . ?
C9 P1 Cu1 115.59(16) . . ?
N1 C8 S1 129.2(4) . . ?
N1 C8 S2 112.8(3) . . ?
S1 C8 S2 118.0(3) . . ?
C76 C75 C80 118.2(4) . . ?
C76 C75 P4 118.4(3) . . ?
C80 C75 P4 123.0(3) . . ?
C34 C33 C38 118.9(4) . . ?
C34 C33 P2 122.4(3) . . ?
C38 C33 P2 118.7(3) . . ?
C52 C51 C56 118.6(4) . . ?
C52 C51 P3 124.1(4) . . ?
C56 C51 P3 117.3(3) . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C20 C15 C16 118.3(4) . . ?
C20 C15 P1 123.0(4) . . ?
C16 C15 P1 118.6(3) . . ?
C33 C34 C35 120.9(4) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C63 C64 C65 121.1(4) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 H64 119.4 . . ?
C70 C71 C72 119.9(4) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C43 C44 C39 119.1(4) . . ?
C43 C44 H44 120.5 . . ?
C39 C44 H44 120.5 . . ?
C71 C70 C69 120.8(4) . . ?
C71 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C50 C45 C46 119.3(4) . . ?
C50 C45 P3 123.0(3) . . ?
C46 C45 P3 117.7(3) . . ?
C32 C27 C28 119.5(4) . . ?
C32 C27 P2 123.1(3) . . ?
C28 C27 P2 117.2(3) . . ?
C66 C67 C68 120.4(5) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C74 C69 C70 119.2(4) . . ?
C74 C69 P4 121.7(3) . . ?
C70 C69 P4 119.0(3) . . ?
C66 C65 C64 119.4(4) . . ?
C66 C65 H65 120.3 . . ?
C64 C65 H65 120.3 . . ?
C27 C32 C31 120.4(4) . . ?
C27 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C30 C31 C32 119.6(4) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C72 C73 C74 120.4(4) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 H73 119.8 . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 S3 120.0(4) . . ?
C4 C5 S3 120.4(4) . . ?
C6 C7 C2 121.6(5) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C8 N1 S3 123.5(3) . . ?
C8 N1 Cu1 99.9(3) . . ?
S3 N1 Cu1 136.2(2) . . ?
C67 C68 C63 120.4(4) . . ?
C67 C68 H68 119.8 . . ?
C63 C68 H68 119.8 . . ?
C67 C66 C65 120.2(4) . . ?
C67 C66 H66 119.9 . . ?
C65 C66 H66 119.9 . . ?
C42 C41 C40 120.4(4) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C62 C61 C60 118.9(5) . . ?
C62 C61 H61 120.5 . . ?
C60 C61 H61 120.5 . . ?
C40 C39 C44 119.7(4) . . ?
C40 C39 P2 122.6(3) . . ?
C44 C39 P2 117.7(3) . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C31 C30 C29 120.6(4) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C7 C6 C5 119.7(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C41 C42 C43 119.2(4) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C79 C80 C75 120.3(4) . . ?
C79 C80 H80 119.9 . . ?
C75 C80 H80 119.9 . . ?
C3 C2 C7 117.8(4) . . ?
C3 C2 C1 121.0(4) . . ?
C7 C2 C1 121.2(5) . . ?
C62 C57 C58 118.4(4) . . ?
C62 C57 P3 117.5(3) . . ?
C58 C57 P3 123.6(4) . . ?
C64 C63 C68 118.5(4) . . ?
C64 C63 P4 119.1(3) . . ?
C68 C63 P4 122.3(3) . . ?
C77 C76 C75 121.1(4) . . ?
C77 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C37 C38 C33 120.6(4) . . ?
C37 C38 H38 119.7 . . ?
C33 C38 H38 119.7 . . ?
C78 C79 C80 120.0(4) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C59 C58 C57 120.2(5) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C73 C72 C71 119.8(4) . . ?
C73 C72 H72 120.1 . . ?
C71 C72 H72 120.1 . . ?
C69 C74 C73 119.9(4) . . ?
C69 C74 H74 120.1 . . ?
C73 C74 H74 120.1 . . ?
C30 C29 C28 119.7(4) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C4 C3 C2 121.7(5) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C59 C60 C61 120.2(5) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C39 C40 C41 120.4(4) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C17 C16 C15 121.3(5) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C22 C21 C26 118.4(5) . . ?
C22 C21 P1 123.8(4) . . ?
C26 C21 P1 117.7(4) . . ?
C79 C78 C77 120.7(4) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C47 C46 C45 120.2(5) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C19 C18 C17 120.3(5) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C37 C36 C35 120.6(4) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C15 C20 C19 119.9(5) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C48 C49 C50 121.7(5) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C61 C62 C57 121.7(5) . . ?
C61 C62 H62 119.1 . . ?
C57 C62 H62 119.1 . . ?
C21 C26 C25 121.1(5) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.5 . . ?
C45 C50 C49 119.5(5) . . ?
C45 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C16 C17 C18 119.4(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C10 C9 C14 119.1(5) . . ?
C10 C9 P1 123.7(4) . . ?
C14 C9 P1 117.1(4) . . ?
C13 C14 C9 119.6(5) . . ?
C13 C14 H14 120.2 . . ?
C9 C14 H14 120.2 . . ?
C34 C35 C36 119.2(4) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C60 C59 C58 120.4(5) . . ?
C60 C59 H59 119.8 . . ?
C58 C59 H59 119.8 . . ?
C36 C37 C38 119.8(5) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C55 C54 C53 119.1(5) . . ?
C55 C54 H54 120.5 . . ?
C53 C54 H54 120.5 . . ?
C42 C43 C44 121.1(4) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C23 C22 C21 121.4(5) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C55 C56 C51 120.8(5) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
C12 C13 C14 121.1(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C46 C47 C48 119.8(5) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C78 C77 C76 119.6(4) . . ?
C78 C77 H77 120.2 . . ?
C76 C77 H77 120.2 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C18 C19 C20 120.8(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C51 C52 C53 120.0(5) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C49 C48 C47 119.5(5) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C54 C53 C52 121.1(5) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C24 C25 C26 118.5(6) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C25 C24 C23 121.1(5) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C22 C23 C24 119.5(5) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C54 C55 C56 120.4(5) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C85 O7 H7A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C82 O4 H4A 109.5 . . ?
C81 O3 H3A 109.5 . . ?
C84 O6 H6A 109.6 . . ?
O7 C85 H85A 109.5 . . ?
O7 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
O7 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O3 C81 H81A 109.5 . . ?
O3 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
O3 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O4 C82 H82A 109.5 . . ?
O4 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
O4 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O6 C84 H84A 109.5 . . ?
O6 C84 H84B 109.6 . . ?
H84A C84 H84B 109.5 . . ?
O6 C84 H84C 109.4 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C O H0 109.5 . . ?
O C H0A 109.5 . . ?
O C H0B 109.5 . . ?
H0A C H0B 109.5 . . ?
O C H0C 109.5 . . ?
H0A C H0C 109.5 . . ?
H0B C H0C 109.5 . . ?
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 N1 2.154(4) . ?
Cu1 P2 2.2391(13) . ?
Cu1 P1 2.2399(13) . ?
Cu1 S2 2.4472(12) . ?
Cu2 P4 2.2413(12) . ?
Cu2 P3 2.2441(12) . ?
Cu2 S1 2.3894(12) . ?
Cu2 S2 2.4426(12) . ?
S1 C8 1.703(4) . ?
S2 C8 1.718(5) . ?
P3 C45 1.825(5) . ?
P3 C57 1.829(5) . ?
P3 C51 1.828(5) . ?
S3 O2 1.437(3) . ?
S3 O1 1.440(3) . ?
S3 N1 1.615(4) . ?
S3 C5 1.759(5) . ?
P4 C75 1.812(4) . ?
P4 C63 1.825(4) . ?
P4 C69 1.842(4) . ?
P2 C33 1.828(4) . ?
P2 C39 1.834(4) . ?
P2 C27 1.839(4) . ?
P1 C21 1.817(5) . ?
P1 C15 1.824(5) . ?
P1 C9 1.839(5) . ?
C8 N1 1.346(5) . ?
C75 C76 1.387(6) . ?
C75 C80 1.402(6) . ?
C33 C34 1.387(6) . ?
C33 C38 1.394(6) . ?
C51 C52 1.374(6) . ?
C51 C56 1.395(7) . ?
C28 C29 1.388(6) . ?
C28 C27 1.390(6) . ?
C28 H28 0.9300 . ?
C15 C20 1.385(6) . ?
C15 C16 1.407(6) . ?
C34 C35 1.390(6) . ?
C34 H34 0.9300 . ?
C64 C63 1.382(6) . ?
C64 C65 1.394(6) . ?
C64 H64 0.9300 . ?
C71 C70 1.373(6) . ?
C71 C72 1.388(6) . ?
C71 H71 0.9300 . ?
C44 C43 1.388(6) . ?
C44 C39 1.406(6) . ?
C44 H44 0.9300 . ?
C70 C69 1.387(6) . ?
C70 H70 0.9300 . ?
C45 C50 1.385(6) . ?
C45 C46 1.391(6) . ?
C27 C32 1.375(6) . ?
C67 C66 1.376(6) . ?
C67 C68 1.384(6) . ?
C67 H67 0.9300 . ?
C69 C74 1.381(6) . ?
C65 C66 1.378(6) . ?
C65 H65 0.9300 . ?
C32 C31 1.395(6) . ?
C32 H32 0.9300 . ?
C31 C30 1.372(7) . ?
C31 H31 0.9300 . ?
C73 C72 1.369(6) . ?
C73 C74 1.396(6) . ?
C73 H73 0.9300 . ?
C5 C6 1.393(6) . ?
C5 C4 1.394(7) . ?
C7 C6 1.380(6) . ?
C7 C2 1.389(7) . ?
C7 H7 0.9300 . ?
C68 C63 1.395(6) . ?
C68 H68 0.9300 . ?
C66 H66 0.9300 . ?
C41 C42 1.384(6) . ?
C41 C40 1.391(6) . ?
C41 H41 0.9300 . ?
C61 C62 1.379(6) . ?
C61 C60 1.390(7) . ?
C61 H61 0.9300 . ?
C39 C40 1.374(6) . ?
C4 C3 1.378(7) . ?
C4 H4 0.9300 . ?
C30 C29 1.380(7) . ?
C30 H30 0.9300 . ?
C6 H6 0.9300 . ?
C42 C43 1.382(6) . ?
C42 H42 0.9300 . ?
C80 C79 1.391(6) . ?
C80 H80 0.9300 . ?
C2 C3 1.391(7) . ?
C2 C1 1.508(6) . ?
C57 C62 1.387(6) . ?
C57 C58 1.395(6) . ?
C76 C77 1.381(6) . ?
C76 H76 0.9300 . ?
C38 C37 1.384(7) . ?
C38 H38 0.9300 . ?
C79 C78 1.365(6) . ?
C79 H79 0.9300 . ?
C58 C59 1.380(7) . ?
C58 H58 0.9300 . ?
C72 H72 0.9300 . ?
C74 H74 0.9300 . ?
C29 H29 0.9300 . ?
C3 H3 0.9300 . ?
C60 C59 1.378(7) . ?
C60 H60 0.9300 . ?
C40 H40 0.9300 . ?
C16 C17 1.371(7) . ?
C16 H16 0.9300 . ?
C21 C22 1.378(7) . ?
C21 C26 1.389(7) . ?
C78 C77 1.382(6) . ?
C78 H78 0.9300 . ?
C46 C47 1.387(7) . ?
C46 H46 0.9300 . ?
C18 C19 1.360(8) . ?
C18 C17 1.392(8) . ?
C18 H18 0.9300 . ?
C36 C37 1.378(7) . ?
C36 C35 1.389(6) . ?
C36 H36 0.9300 . ?
C20 C19 1.398(7) . ?
C20 H20 0.9300 . ?
C49 C48 1.342(7) . ?
C49 C50 1.396(6) . ?
C49 H49 0.9300 . ?
C62 H62 0.9300 . ?
C26 C25 1.406(7) . ?
C26 H26 0.9300 . ?
C50 H50 0.9300 . ?
C17 H17 0.9300 . ?
C9 C10 1.388(7) . ?
C9 C14 1.400(7) . ?
C14 C13 1.397(7) . ?
C14 H14 0.9300 . ?
C35 H35 0.9300 . ?
C59 H59 0.9300 . ?
C37 H37 0.9300 . ?
C54 C55 1.369(7) . ?
C54 C53 1.376(8) . ?
C54 H54 0.9300 . ?
C43 H43 0.9300 . ?
C10 C11 1.393(7) . ?
C10 H10 0.9300 . ?
C22 C23 1.374(7) . ?
C22 H22 0.9300 . ?
C56 C55 1.380(7) . ?
C56 H56 0.9300 . ?
C13 C12 1.372(8) . ?
C13 H13 0.9300 . ?
C47 C48 1.401(7) . ?
C47 H47 0.9300 . ?
C77 H77 0.9300 . ?
C11 C12 1.393(8) . ?
C11 H11 0.9300 . ?
C19 H19 0.9300 . ?
C52 C53 1.389(8) . ?
C52 H52 0.9300 . ?
C48 H48 0.9300 . ?
C53 H53 0.9300 . ?
C25 C24 1.365(8) . ?
C25 H25 0.9300 . ?
C24 C23 1.390(8) . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
C12 H12 0.9300 . ?
C55 H55 0.9300 . ?
O7 C85 1.383(6) . ?
O7 H7A 0.8200 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
O4 C82 1.427(7) . ?
O4 H4A 0.8200 . ?
O3 C81 1.454(8) . ?
O3 H3A 0.8200 . ?
O6 C84 1.379(8) . ?
O6 H6A 0.8210 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
O C 1.427(8) . ?
O H0 0.8200 . ?
C H0A 0.9600 . ?
C H0B 0.9600 . ?
C H0C 0.9600 . ?
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
P4 Cu2 S1 C8 -99.75(15) . . . . ?
P3 Cu2 S1 C8 111.93(15) . . . . ?
S2 Cu2 S1 C8 2.76(15) . . . . ?
P4 Cu2 S2 C8 113.11(15) . . . . ?
P3 Cu2 S2 C8 -109.83(15) . . . . ?
S1 Cu2 S2 C8 -2.75(15) . . . . ?
P4 Cu2 S2 Cu1 113.98(17) . . . . ?
P3 Cu2 S2 Cu1 -108.96(17) . . . . ?
S1 Cu2 S2 Cu1 -1.88(17) . . . . ?
N1 Cu1 S2 C8 -2.80(18) . . . . ?
P2 Cu1 S2 C8 -107.84(15) . . . . ?
P1 Cu1 S2 C8 110.47(15) . . . . ?
N1 Cu1 S2 Cu2 -3.7(2) . . . . ?
P2 Cu1 S2 Cu2 -108.72(17) . . . . ?
P1 Cu1 S2 Cu2 109.59(17) . . . . ?
P4 Cu2 P3 C45 -177.45(17) . . . . ?
S1 Cu2 P3 C45 -30.04(18) . . . . ?
S2 Cu2 P3 C45 51.84(17) . . . . ?
P4 Cu2 P3 C57 -59.54(17) . . . . ?
S1 Cu2 P3 C57 87.87(16) . . . . ?
S2 Cu2 P3 C57 169.75(16) . . . . ?
P4 Cu2 P3 C51 57.94(17) . . . . ?
S1 Cu2 P3 C51 -154.65(16) . . . . ?
S2 Cu2 P3 C51 -72.77(17) . . . . ?
P3 Cu2 P4 C75 124.11(16) . . . . ?
S1 Cu2 P4 C75 -20.96(17) . . . . ?
S2 Cu2 P4 C75 -103.10(16) . . . . ?
P3 Cu2 P4 C63 0.54(18) . . . . ?
S1 Cu2 P4 C63 -144.53(16) . . . . ?
S2 Cu2 P4 C63 133.33(16) . . . . ?
P3 Cu2 P4 C69 -119.47(15) . . . . ?
S1 Cu2 P4 C69 95.46(15) . . . . ?
S2 Cu2 P4 C69 13.32(16) . . . . ?
N1 Cu1 P2 C33 -141.35(19) . . . . ?
P1 Cu1 P2 C33 67.84(17) . . . . ?
S2 Cu1 P2 C33 -68.16(16) . . . . ?
N1 Cu1 P2 C39 -20.15(19) . . . . ?
P1 Cu1 P2 C39 -170.96(15) . . . . ?
S2 Cu1 P2 C39 53.04(16) . . . . ?
N1 Cu1 P2 C27 99.91(18) . . . . ?
P1 Cu1 P2 C27 -50.89(16) . . . . ?
S2 Cu1 P2 C27 173.10(15) . . . . ?
N1 Cu1 P1 C21 87.0(2) . . . . ?
P2 Cu1 P1 C21 -124.11(19) . . . . ?
S2 Cu1 P1 C21 12.38(19) . . . . ?
N1 Cu1 P1 C15 -154.0(2) . . . . ?
P2 Cu1 P1 C15 -5.11(19) . . . . ?
S2 Cu1 P1 C15 131.38(17) . . . . ?
N1 Cu1 P1 C9 -33.9(2) . . . . ?
P2 Cu1 P1 C9 115.01(18) . . . . ?
S2 Cu1 P1 C9 -108.50(18) . . . . ?
Cu2 S1 C8 N1 175.7(4) . . . . ?
Cu2 S1 C8 S2 -4.3(2) . . . . ?
Cu2 S2 C8 N1 -175.8(3) . . . . ?
Cu1 S2 C8 N1 4.5(3) . . . . ?
Cu2 S2 C8 S1 4.2(2) . . . . ?
Cu1 S2 C8 S1 -175.5(3) . . . . ?
C63 P4 C75 C76 173.0(4) . . . . ?
C69 P4 C75 C76 -80.3(4) . . . . ?
Cu2 P4 C75 C76 42.1(4) . . . . ?
C63 P4 C75 C80 -13.5(4) . . . . ?
C69 P4 C75 C80 93.2(4) . . . . ?
Cu2 P4 C75 C80 -144.3(3) . . . . ?
C39 P2 C33 C34 26.3(4) . . . . ?
C27 P2 C33 C34 -82.2(4) . . . . ?
Cu1 P2 C33 C34 153.4(3) . . . . ?
C39 P2 C33 C38 -154.6(4) . . . . ?
C27 P2 C33 C38 96.9(4) . . . . ?
Cu1 P2 C33 C38 -27.4(4) . . . . ?
C45 P3 C51 C52 -1.1(5) . . . . ?
C57 P3 C51 C52 -111.2(4) . . . . ?
Cu2 P3 C51 C52 129.1(4) . . . . ?
C45 P3 C51 C56 -177.7(4) . . . . ?
C57 P3 C51 C56 72.2(4) . . . . ?
Cu2 P3 C51 C56 -47.5(4) . . . . ?
C21 P1 C15 C20 11.5(4) . . . . ?
C9 P1 C15 C20 118.3(4) . . . . ?
Cu1 P1 C15 C20 -114.9(4) . . . . ?
C21 P1 C15 C16 -169.8(4) . . . . ?
C9 P1 C15 C16 -63.0(4) . . . . ?
Cu1 P1 C15 C16 63.8(4) . . . . ?
C38 C33 C34 C35 -1.3(6) . . . . ?
P2 C33 C34 C35 177.8(3) . . . . ?
C72 C71 C70 C69 -0.2(7) . . . . ?
C57 P3 C45 C50 18.4(4) . . . . ?
C51 P3 C45 C50 -91.2(4) . . . . ?
Cu2 P3 C45 C50 138.3(3) . . . . ?
C57 P3 C45 C46 -161.3(4) . . . . ?
C51 P3 C45 C46 89.0(4) . . . . ?
Cu2 P3 C45 C46 -41.4(4) . . . . ?
C29 C28 C27 C32 -0.6(6) . . . . ?
C29 C28 C27 P2 175.5(3) . . . . ?
C33 P2 C27 C32 12.1(4) . . . . ?
C39 P2 C27 C32 -95.6(4) . . . . ?
Cu1 P2 C27 C32 138.5(3) . . . . ?
C33 P2 C27 C28 -163.8(3) . . . . ?
C39 P2 C27 C28 88.4(3) . . . . ?
Cu1 P2 C27 C28 -37.5(4) . . . . ?
C71 C70 C69 C74 0.6(6) . . . . ?
C71 C70 C69 P4 -175.5(3) . . . . ?
C75 P4 C69 C74 -13.6(4) . . . . ?
C63 P4 C69 C74 92.7(4) . . . . ?
Cu2 P4 C69 C74 -139.3(3) . . . . ?
C75 P4 C69 C70 162.4(3) . . . . ?
C63 P4 C69 C70 -91.4(4) . . . . ?
Cu2 P4 C69 C70 36.7(4) . . . . ?
C63 C64 C65 C66 0.3(6) . . . . ?
C28 C27 C32 C31 0.9(6) . . . . ?
P2 C27 C32 C31 -175.0(3) . . . . ?
C27 C32 C31 C30 -0.3(6) . . . . ?
O2 S3 C5 C6 55.6(4) . . . . ?
O1 S3 C5 C6 -178.1(3) . . . . ?
N1 S3 C5 C6 -56.9(4) . . . . ?
O2 S3 C5 C4 -124.4(4) . . . . ?
O1 S3 C5 C4 2.0(4) . . . . ?
N1 S3 C5 C4 123.1(4) . . . . ?
S1 C8 N1 S3 0.8(6) . . . . ?
S2 C8 N1 S3 -179.2(2) . . . . ?
S1 C8 N1 Cu1 174.9(3) . . . . ?
S2 C8 N1 Cu1 -5.1(3) . . . . ?
O2 S3 N1 C8 -170.1(4) . . . . ?
O1 S3 N1 C8 62.4(4) . . . . ?
C5 S3 N1 C8 -56.2(4) . . . . ?
O2 S3 N1 Cu1 18.3(4) . . . . ?
O1 S3 N1 Cu1 -109.2(3) . . . . ?
C5 S3 N1 Cu1 132.3(3) . . . . ?
P2 Cu1 N1 C8 109.2(3) . . . . ?
P1 Cu1 N1 C8 -98.4(3) . . . . ?
S2 Cu1 N1 C8 3.6(2) . . . . ?
P2 Cu1 N1 S3 -77.9(3) . . . . ?
P1 Cu1 N1 S3 74.5(3) . . . . ?
S2 Cu1 N1 S3 176.4(3) . . . . ?
C66 C67 C68 C63 -0.7(7) . . . . ?
C68 C67 C66 C65 0.4(7) . . . . ?
C64 C65 C66 C67 -0.2(7) . . . . ?
C43 C44 C39 C40 2.6(7) . . . . ?
C43 C44 C39 P2 -179.1(3) . . . . ?
C33 P2 C39 C40 -108.3(4) . . . . ?
C27 P2 C39 C40 -1.1(4) . . . . ?
Cu1 P2 C39 C40 123.7(3) . . . . ?
C33 P2 C39 C44 73.4(4) . . . . ?
C27 P2 C39 C44 -179.4(3) . . . . ?
Cu1 P2 C39 C44 -54.5(4) . . . . ?
C6 C5 C4 C3 -0.8(7) . . . . ?
S3 C5 C4 C3 179.2(4) . . . . ?
C32 C31 C30 C29 -0.5(7) . . . . ?
C2 C7 C6 C5 -1.2(7) . . . . ?
C4 C5 C6 C7 0.8(7) . . . . ?
S3 C5 C6 C7 -179.2(3) . . . . ?
C40 C41 C42 C43 0.3(7) . . . . ?
C76 C75 C80 C79 2.3(7) . . . . ?
P4 C75 C80 C79 -171.3(3) . . . . ?
C6 C7 C2 C3 1.5(7) . . . . ?
C6 C7 C2 C1 -178.6(4) . . . . ?
C45 P3 C57 C62 83.7(4) . . . . ?
C51 P3 C57 C62 -166.2(3) . . . . ?
Cu2 P3 C57 C62 -41.2(4) . . . . ?
C45 P3 C57 C58 -104.0(4) . . . . ?
C51 P3 C57 C58 6.1(4) . . . . ?
Cu2 P3 C57 C58 131.1(3) . . . . ?
C65 C64 C63 C68 -0.6(6) . . . . ?
C65 C64 C63 P4 -178.4(3) . . . . ?
C67 C68 C63 C64 0.8(6) . . . . ?
C67 C68 C63 P4 178.5(3) . . . . ?
C75 P4 C63 C64 -77.1(4) . . . . ?
C69 P4 C63 C64 178.0(3) . . . . ?
Cu2 P4 C63 C64 53.4(4) . . . . ?
C75 P4 C63 C68 105.2(4) . . . . ?
C69 P4 C63 C68 0.4(4) . . . . ?
Cu2 P4 C63 C68 -124.3(3) . . . . ?
C80 C75 C76 C77 -3.4(7) . . . . ?
P4 C75 C76 C77 170.4(4) . . . . ?
C34 C33 C38 C37 1.4(7) . . . . ?
P2 C33 C38 C37 -177.7(4) . . . . ?
C75 C80 C79 C78 0.6(7) . . . . ?
C62 C57 C58 C59 1.1(6) . . . . ?
P3 C57 C58 C59 -171.2(3) . . . . ?
C74 C73 C72 C71 0.2(6) . . . . ?
C70 C71 C72 C73 -0.2(6) . . . . ?
C70 C69 C74 C73 -0.6(6) . . . . ?
P4 C69 C74 C73 175.4(3) . . . . ?
C72 C73 C74 C69 0.2(6) . . . . ?
C31 C30 C29 C28 0.7(7) . . . . ?
C27 C28 C29 C30 -0.2(7) . . . . ?
C5 C4 C3 C2 1.1(7) . . . . ?
C7 C2 C3 C4 -1.4(7) . . . . ?
C1 C2 C3 C4 178.7(4) . . . . ?
C62 C61 C60 C59 0.1(7) . . . . ?
C44 C39 C40 C41 -3.3(7) . . . . ?
P2 C39 C40 C41 178.5(3) . . . . ?
C42 C41 C40 C39 1.8(7) . . . . ?
C20 C15 C16 C17 -1.8(7) . . . . ?
P1 C15 C16 C17 179.4(4) . . . . ?
C15 P1 C21 C22 89.3(5) . . . . ?
C9 P1 C21 C22 -17.4(5) . . . . ?
Cu1 P1 C21 C22 -144.8(4) . . . . ?
C15 P1 C21 C26 -88.9(4) . . . . ?
C9 P1 C21 C26 164.4(4) . . . . ?
Cu1 P1 C21 C26 37.0(4) . . . . ?
C80 C79 C78 C77 -2.4(7) . . . . ?
C50 C45 C46 C47 0.7(7) . . . . ?
P3 C45 C46 C47 -179.5(4) . . . . ?
C16 C15 C20 C19 1.1(7) . . . . ?
P1 C15 C20 C19 179.8(4) . . . . ?
C60 C61 C62 C57 0.1(7) . . . . ?
C58 C57 C62 C61 -0.7(7) . . . . ?
P3 C57 C62 C61 172.0(3) . . . . ?
C22 C21 C26 C25 0.1(7) . . . . ?
P1 C21 C26 C25 178.4(4) . . . . ?
C46 C45 C50 C49 -0.8(7) . . . . ?
P3 C45 C50 C49 179.5(4) . . . . ?
C48 C49 C50 C45 0.2(8) . . . . ?
C15 C16 C17 C18 0.8(7) . . . . ?
C19 C18 C17 C16 1.1(8) . . . . ?
C21 P1 C9 C10 86.7(5) . . . . ?
C15 P1 C9 C10 -19.3(5) . . . . ?
Cu1 P1 C9 C10 -145.7(4) . . . . ?
C21 P1 C9 C14 -92.3(4) . . . . ?
C15 P1 C9 C14 161.8(4) . . . . ?
Cu1 P1 C9 C14 35.3(4) . . . . ?
C10 C9 C14 C13 1.1(8) . . . . ?
P1 C9 C14 C13 -179.9(4) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C37 C36 C35 C34 0.1(7) . . . . ?
C61 C60 C59 C58 0.3(7) . . . . ?
C57 C58 C59 C60 -0.9(7) . . . . ?
C35 C36 C37 C38 0.1(7) . . . . ?
C33 C38 C37 C36 -0.8(7) . . . . ?
C41 C42 C43 C44 -1.0(7) . . . . ?
C39 C44 C43 C42 -0.4(7) . . . . ?
C14 C9 C10 C11 -0.5(8) . . . . ?
P1 C9 C10 C11 -179.4(4) . . . . ?
C26 C21 C22 C23 -1.1(8) . . . . ?
P1 C21 C22 C23 -179.2(4) . . . . ?
C52 C51 C56 C55 1.8(8) . . . . ?
P3 C51 C56 C55 178.5(5) . . . . ?
C9 C14 C13 C12 -0.9(8) . . . . ?
C45 C46 C47 C48 -0.1(8) . . . . ?
C79 C78 C77 C76 1.3(7) . . . . ?
C75 C76 C77 C78 1.7(7) . . . . ?
C9 C10 C11 C12 -0.3(9) . . . . ?
C17 C18 C19 C20 -1.8(8) . . . . ?
C15 C20 C19 C18 0.7(8) . . . . ?
C56 C51 C52 C53 -0.1(8) . . . . ?
P3 C51 C52 C53 -176.6(4) . . . . ?
C50 C49 C48 C47 0.4(8) . . . . ?
C46 C47 C48 C49 -0.5(8) . . . . ?
C55 C54 C53 C52 -0.2(10) . . . . ?
C51 C52 C53 C54 -0.7(9) . . . . ?
C21 C26 C25 C24 0.7(8) . . . . ?
C26 C25 C24 C23 -0.5(9) . . . . ?
C21 C22 C23 C24 1.3(9) . . . . ?
C25 C24 C23 C22 -0.5(9) . . . . ?
C14 C13 C12 C11 0.0(9) . . . . ?
C10 C11 C12 C13 0.6(9) . . . . ?
C53 C54 C55 C56 1.8(10) . . . . ?
C51 C56 C55 C54 -2.7(9) . . . . ?
