#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/46/7004698.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_7004698
loop_
_publ_author_name
'Bowmaker, Graham A.'
'Hanna, John V.'
'Hart, Robert D.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 The role of short-range diffusion in solvent-assisted mechanochemical
 synthesis of metal complexes
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              5290
_journal_page_last               5292
_journal_paper_doi               10.1039/b810659m
_journal_year                    2008
_chemical_formula_moiety         'C74 H60 Cu2 N2 P4 S2'
_chemical_formula_sum            'C74 H60 Cu2 N2 P4 S2'
_chemical_formula_weight         1292.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_date             2008-03-07T13:02:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.453(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.6170(4)
_cell_length_b                   13.5021(2)
_cell_length_c                   20.1922(3)
_cell_measurement_reflns_used    26063
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.0965
_cell_measurement_theta_min      2.3314
_cell_volume                     6206.10(18)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       'φ and ω scans'
_diffrn_orient_matrix_UB_11      -0.0326423332
_diffrn_orient_matrix_UB_12      0.0230037365
_diffrn_orient_matrix_UB_13      -0.0060677133
_diffrn_orient_matrix_UB_21      -0.0039669444
_diffrn_orient_matrix_UB_22      -0.0167507817
_diffrn_orient_matrix_UB_23      0.0272129534
_diffrn_orient_matrix_UB_31      0.0155324866
_diffrn_orient_matrix_UB_32      0.0439952854
_diffrn_orient_matrix_UB_33      0.0135711597
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.1082
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            119784
_diffrn_reflns_theta_full        34.25
_diffrn_reflns_theta_max         35.19
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.93996
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.79
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         26401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0475P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.089
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                14188
_reflns_number_total             26401
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b810659m.txt
_cod_data_source_block           gb0809
_cod_original_cell_volume        6206.10(17)
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_database_code               7004698
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 0.164090(9) 0.018408(15) -0.079634(11) 0.01456(5) Uani 1 1 d . . .
Cu2 Cu 0.334421(9) -0.187336(16) 0.088169(11) 0.01794(5) Uani 1 1 d . . .
P11 P 0.171453(19) 0.18556(3) -0.08351(2) 0.01367(8) Uani 1 1 d . A .
P12 P 0.084572(19) -0.06088(3) -0.14498(2) 0.01291(9) Uani 1 1 d . A .
P21 P 0.33927(2) -0.35152(3) 0.06577(3) 0.01822(10) Uani 1 1 d . A .
P22 P 0.39875(2) -0.11151(3) 0.17704(2) 0.01569(9) Uani 1 1 d . A .
S1 S 0.25270(3) -0.01932(5) -0.11506(3) 0.01842(18) Uani 0.826(2) 1 d P A 1
C1 C 0.29443(11) -0.07081(18) -0.04463(13) 0.0148(5) Uani 0.826(2) 1 d P A 1
N1 N 0.32210(10) -0.10874(16) 0.00481(11) 0.0218(4) Uani 0.826(2) 1 d P A 1
S1' S 0.34561(16) -0.0815(3) -0.01284(18) 0.0318(11) Uani 0.174(2) 1 d P A 2
C1' C 0.2786(6) -0.0557(9) -0.0657(7) 0.015(3) Uiso 0.174(2) 1 d P A 2
N1' N 0.2351(6) -0.0394(9) -0.1002(6) 0.028(3) Uiso 0.174(2) 1 d P A 2
S2 S 0.23571(2) -0.18457(4) 0.10870(3) 0.02333(10) Uani 1 1 d . A .
C2 C 0.20774(8) -0.09196(14) 0.05676(9) 0.0181(4) Uani 1 1 d . . .
N2 N 0.18681(7) -0.02943(12) 0.01859(8) 0.0218(3) Uani 1 1 d . A .
C111 C 0.24882(8) 0.21835(12) -0.04788(9) 0.0159(3) Uani 1 1 d . . .
C112 C 0.27482(8) 0.19852(14) 0.02136(10) 0.0229(4) Uani 1 1 d . A .
H112 H 0.2513 0.1755 0.0497 0.027 Uiso 1 1 calc R . .
C113 C 0.33443(9) 0.21197(16) 0.04921(11) 0.0276(4) Uani 1 1 d . . .
H113 H 0.3516 0.1988 0.0965 0.033 Uiso 1 1 calc R A .
C114 C 0.36911(9) 0.24468(15) 0.00819(11) 0.0261(4) Uani 1 1 d . A .
H114 H 0.4101 0.2542 0.0272 0.031 Uiso 1 1 calc R . .
C115 C 0.34369(9) 0.26356(16) -0.06087(11) 0.0302(5) Uani 1 1 d . . .
H115 H 0.3675 0.2854 -0.0893 0.036 Uiso 1 1 calc R A .
C116 C 0.28399(8) 0.25074(14) -0.08865(10) 0.0237(4) Uani 1 1 d . A .
H116 H 0.267 0.2642 -0.136 0.028 Uiso 1 1 calc R . .
C121 C 0.15284(7) 0.24092(12) -0.16906(9) 0.0151(3) Uani 1 1 d . . .
C122 C 0.15081(8) 0.17743(14) -0.22419(9) 0.0193(4) Uani 1 1 d . A .
H122 H 0.1569 0.1084 -0.216 0.023 Uiso 1 1 calc R . .
C123 C 0.14010(8) 0.21343(15) -0.29086(10) 0.0238(4) Uani 1 1 d . . .
H123 H 0.1393 0.1693 -0.3277 0.029 Uiso 1 1 calc R A .
C124 C 0.13058(8) 0.31409(15) -0.30351(10) 0.0244(4) Uani 1 1 d . A .
H124 H 0.1232 0.339 -0.349 0.029 Uiso 1 1 calc R . .
C125 C 0.13197(8) 0.37812(14) -0.24924(10) 0.0239(4) Uani 1 1 d . . .
H125 H 0.1252 0.4469 -0.2578 0.029 Uiso 1 1 calc R A .
C126 C 0.14316(8) 0.34218(13) -0.18250(10) 0.0205(4) Uani 1 1 d . A .
H126 H 0.1443 0.3866 -0.1457 0.025 Uiso 1 1 calc R . .
C131 C 0.13373(8) 0.26238(12) -0.03472(9) 0.0143(3) Uani 1 1 d . . .
C132 C 0.08174(8) 0.22706(13) -0.02299(9) 0.0160(3) Uani 1 1 d . A .
H132 H 0.0673 0.1636 -0.0397 0.019 Uiso 1 1 calc R . .
C133 C 0.05090(8) 0.28414(13) 0.01303(9) 0.0179(4) Uani 1 1 d . . .
H133 H 0.0155 0.2597 0.0207 0.022 Uiso 1 1 calc R A .
C134 C 0.07183(8) 0.37663(13) 0.03768(9) 0.0182(4) Uani 1 1 d . A .
H134 H 0.0504 0.416 0.0617 0.022 Uiso 1 1 calc R . .
C135 C 0.12408(8) 0.41183(13) 0.02729(9) 0.0194(4) Uani 1 1 d . . .
H135 H 0.1388 0.4747 0.0449 0.023 Uiso 1 1 calc R A .
C136 C 0.15483(8) 0.35518(13) -0.00886(9) 0.0172(3) Uani 1 1 d . A .
H136 H 0.1904 0.3797 -0.0161 0.021 Uiso 1 1 calc R . .
C141 C 0.07390(7) -0.18844(12) -0.12064(8) 0.0135(3) Uani 1 1 d . . .
C142 C 0.11563(8) -0.23053(13) -0.06660(10) 0.0208(4) Uani 1 1 d . A .
H142 H 0.1476 -0.1916 -0.0413 0.025 Uiso 1 1 calc R . .
C143 C 0.11130(8) -0.32972(13) -0.04866(10) 0.0239(4) Uani 1 1 d . . .
H143 H 0.1401 -0.3579 -0.0114 0.029 Uiso 1 1 calc R A .
C144 C 0.06500(8) -0.38641(13) -0.08532(10) 0.0204(4) Uani 1 1 d . A .
H144 H 0.0622 -0.4541 -0.0737 0.025 Uiso 1 1 calc R . .
C145 C 0.02257(8) -0.34504(13) -0.13891(9) 0.0187(4) Uani 1 1 d . . .
H145 H -0.0096 -0.3842 -0.1636 0.022 Uiso 1 1 calc R A .
C146 C 0.02667(8) -0.24654(13) -0.15691(9) 0.0169(3) Uani 1 1 d . A .
H146 H -0.0026 -0.2186 -0.1939 0.02 Uiso 1 1 calc R . .
C151 C 0.07728(8) -0.07773(12) -0.23697(9) 0.0149(3) Uani 1 1 d . . .
C152 C 0.12847(8) -0.09377(13) -0.25786(9) 0.0180(4) Uani 1 1 d . A .
H152 H 0.1657 -0.0905 -0.2251 0.022 Uiso 1 1 calc R . .
C153 C 0.12528(9) -0.11446(13) -0.32618(10) 0.0224(4) Uani 1 1 d . . .
H153 H 0.1603 -0.1247 -0.34 0.027 Uiso 1 1 calc R A .
C154 C 0.07103(9) -0.12019(13) -0.37425(9) 0.0215(4) Uani 1 1 d . A .
H154 H 0.0688 -0.1345 -0.4209 0.026 Uiso 1 1 calc R . .
C155 C 0.02018(8) -0.10489(12) -0.35385(9) 0.0190(4) Uani 1 1 d . . .
H155 H -0.017 -0.1092 -0.3867 0.023 Uiso 1 1 calc R A .
C156 C 0.02313(8) -0.08335(12) -0.28599(9) 0.0162(3) Uani 1 1 d . A .
H156 H -0.012 -0.0723 -0.2727 0.019 Uiso 1 1 calc R . .
C161 C 0.01703(7) 0.00177(12) -0.14198(8) 0.0137(3) Uani 1 1 d . . .
C162 C -0.00100(8) 0.08660(12) -0.18186(9) 0.0179(4) Uani 1 1 d . A .
H162 H 0.0206 0.1083 -0.2127 0.022 Uiso 1 1 calc R . .
C163 C -0.05011(8) 0.13934(13) -0.17685(10) 0.0207(4) Uani 1 1 d . . .
H163 H -0.0626 0.1957 -0.2051 0.025 Uiso 1 1 calc R A .
C164 C -0.08108(9) 0.11007(14) -0.13070(10) 0.0236(4) Uani 1 1 d . A .
H164 H -0.1146 0.1464 -0.1272 0.028 Uiso 1 1 calc R . .
C165 C -0.06288(8) 0.02760(14) -0.08981(10) 0.0233(4) Uani 1 1 d . . .
H165 H -0.0837 0.0079 -0.0577 0.028 Uiso 1 1 calc R A .
C166 C -0.01437(8) -0.02644(13) -0.09549(9) 0.0191(4) Uani 1 1 d . A .
H166 H -0.0024 -0.0832 -0.0674 0.023 Uiso 1 1 calc R . .
C211 C 0.30040(8) -0.38701(14) -0.02230(10) 0.0212(4) Uani 1 1 d . . .
C212 C 0.25684(9) -0.32363(15) -0.05899(11) 0.0278(4) Uani 1 1 d . A .
H212 H 0.2466 -0.2666 -0.0372 0.033 Uiso 1 1 calc R . .
C213 C 0.22810(10) -0.34296(18) -0.12727(11) 0.0344(5) Uani 1 1 d . . .
H213 H 0.1983 -0.2992 -0.1518 0.041 Uiso 1 1 calc R A .
C214 C 0.24269(10) -0.42550(16) -0.15949(11) 0.0320(5) Uani 1 1 d . A .
H214 H 0.2233 -0.4383 -0.2063 0.038 Uiso 1 1 calc R . .
C215 C 0.28562(10) -0.48961(15) -0.12346(11) 0.0298(5) Uani 1 1 d . . .
H215 H 0.2954 -0.5468 -0.1455 0.036 Uiso 1 1 calc R A .
C216 C 0.31445(9) -0.47088(14) -0.05527(10) 0.0258(4) Uani 1 1 d . A .
H216 H 0.3439 -0.5153 -0.0309 0.031 Uiso 1 1 calc R . .
C221 C 0.41200(8) -0.40462(13) 0.07534(9) 0.0194(4) Uani 1 1 d . . .
C222 C 0.45365(9) -0.34314(15) 0.05887(10) 0.0247(4) Uani 1 1 d . A .
H222 H 0.4437 -0.2768 0.0449 0.03 Uiso 1 1 calc R . .
C223 C 0.50955(9) -0.37824(17) 0.06277(11) 0.0305(5) Uani 1 1 d . . .
H223 H 0.5375 -0.336 0.051 0.037 Uiso 1 1 calc R A .
C224 C 0.52494(9) -0.47430(17) 0.08371(10) 0.0303(5) Uani 1 1 d . A .
H224 H 0.5634 -0.4978 0.0866 0.036 Uiso 1 1 calc R . .
C225 C 0.48435(9) -0.53578(16) 0.10043(10) 0.0263(4) Uani 1 1 d . . .
H225 H 0.4949 -0.6019 0.1146 0.032 Uiso 1 1 calc R A .
C226 C 0.42814(8) -0.50169(14) 0.09661(10) 0.0225(4) Uani 1 1 d . A .
H226 H 0.4004 -0.5445 0.1085 0.027 Uiso 1 1 calc R . .
C231 C 0.30789(8) -0.42832(14) 0.12095(10) 0.0202(4) Uani 1 1 d . . .
C232 C 0.30942(8) -0.39054(14) 0.18559(10) 0.0223(4) Uani 1 1 d . A .
H232 H 0.3253 -0.3265 0.1981 0.027 Uiso 1 1 calc R . .
C233 C 0.28817(8) -0.44495(15) 0.23170(11) 0.0253(4) Uani 1 1 d . . .
H233 H 0.2894 -0.4185 0.2757 0.03 Uiso 1 1 calc R A .
C234 C 0.26497(8) -0.53854(15) 0.21331(12) 0.0283(5) Uani 1 1 d . A .
H234 H 0.25 -0.5762 0.2447 0.034 Uiso 1 1 calc R . .
C235 C 0.26354(9) -0.57698(15) 0.14981(11) 0.0285(5) Uani 1 1 d . . .
H235 H 0.2478 -0.6413 0.1378 0.034 Uiso 1 1 calc R A .
C236 C 0.28469(8) -0.52313(14) 0.10342(11) 0.0249(4) Uani 1 1 d . A .
H236 H 0.2835 -0.5503 0.0597 0.03 Uiso 1 1 calc R . .
C241 C 0.37744(8) 0.01034(13) 0.20320(9) 0.0173(3) Uani 1 1 d . . .
C242 C 0.31823(8) 0.03524(14) 0.18540(10) 0.0237(4) Uani 1 1 d . A .
H242 H 0.2903 -0.0089 0.158 0.028 Uiso 1 1 calc R . .
C243 C 0.29935(9) 0.12427(14) 0.20725(10) 0.0246(4) Uani 1 1 d . . .
H243 H 0.2587 0.1402 0.1954 0.03 Uiso 1 1 calc R A .
C244 C 0.34009(9) 0.18925(13) 0.24635(10) 0.0223(4) Uani 1 1 d . A .
H244 H 0.3274 0.2502 0.261 0.027 Uiso 1 1 calc R . .
C245 C 0.39898(9) 0.16570(13) 0.26406(10) 0.0240(4) Uani 1 1 d . . .
H245 H 0.4268 0.2106 0.2909 0.029 Uiso 1 1 calc R A .
C246 C 0.41785(8) 0.07650(13) 0.24280(10) 0.0212(4) Uani 1 1 d . A .
H246 H 0.4585 0.0606 0.2554 0.025 Uiso 1 1 calc R . .
C251 C 0.41299(8) -0.18201(12) 0.25709(9) 0.0158(3) Uani 1 1 d . . .
C252 C 0.45170(8) -0.26217(13) 0.26915(10) 0.0206(4) Uani 1 1 d . A .
H252 H 0.4734 -0.2771 0.237 0.025 Uiso 1 1 calc R . .
C253 C 0.45897(9) -0.32046(14) 0.32740(10) 0.0263(4) Uani 1 1 d . . .
H253 H 0.4863 -0.3737 0.3356 0.032 Uiso 1 1 calc R A .
C254 C 0.42640(10) -0.30087(15) 0.37356(11) 0.0309(5) Uani 1 1 d . A .
H254 H 0.4314 -0.3405 0.4136 0.037 Uiso 1 1 calc R . .
C255 C 0.38660(10) -0.22342(15) 0.36143(11) 0.0300(5) Uani 1 1 d . . .
H255 H 0.3635 -0.2111 0.3926 0.036 Uiso 1 1 calc R A .
C256 C 0.38026(9) -0.16358(14) 0.30391(10) 0.0225(4) Uani 1 1 d . A .
H256 H 0.3534 -0.1097 0.2964 0.027 Uiso 1 1 calc R . .
C261 C 0.47192(8) -0.09199(12) 0.16466(9) 0.0177(4) Uani 1 1 d . . .
C262 C 0.47708(9) -0.08278(14) 0.09760(10) 0.0246(4) Uani 1 1 d . A .
H262 H 0.4429 -0.0848 0.06 0.029 Uiso 1 1 calc R . .
C263 C 0.53185(10) -0.07076(15) 0.08573(12) 0.0340(5) Uani 1 1 d . . .
H263 H 0.535 -0.0657 0.0399 0.041 Uiso 1 1 calc R A .
C264 C 0.58174(10) -0.06607(14) 0.13979(13) 0.0328(5) Uani 1 1 d . A .
H264 H 0.6191 -0.0575 0.1312 0.039 Uiso 1 1 calc R . .
C265 C 0.57727(9) -0.07400(14) 0.20696(12) 0.0290(5) Uani 1 1 d . . .
H265 H 0.6115 -0.0706 0.2444 0.035 Uiso 1 1 calc R A .
C266 C 0.52263(8) -0.08691(13) 0.21901(10) 0.0209(4) Uani 1 1 d . A .
H266 H 0.5197 -0.0924 0.2649 0.025 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
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'
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 0 '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 N2 93.5(4) . . ?
N1' Cu1 P12 107.9(3) . . ?
N2 Cu1 P12 112.63(5) . . ?
N1' Cu1 P11 107.8(4) . . ?
N2 Cu1 P11 110.48(5) . . ?
P12 Cu1 P11 120.777(18) . . ?
N1' Cu1 S1 11.7(4) . . ?
N2 Cu1 S1 101.37(5) . . ?
P12 Cu1 S1 112.01(2) . . ?
P11 Cu1 S1 96.79(2) . . ?
N1 Cu2 P22 110.69(7) . . ?
N1 Cu2 P21 111.35(6) . . ?
P22 Cu2 P21 122.715(19) . . ?
N1 Cu2 S2 101.91(7) . . ?
P22 Cu2 S2 108.885(19) . . ?
P21 Cu2 S2 98.498(18) . . ?
N1 Cu2 S1' 14.01(9) . . ?
P22 Cu2 S1' 100.90(8) . . ?
P21 Cu2 S1' 111.39(8) . . ?
S2 Cu2 S1' 115.26(8) . . ?
C131 P11 C121 104.47(8) . . ?
C131 P11 C111 103.35(8) . . ?
C121 P11 C111 103.67(8) . . ?
C131 P11 Cu1 119.74(6) . . ?
C121 P11 Cu1 116.05(6) . . ?
C111 P11 Cu1 107.76(6) . . ?
C161 P12 C141 104.13(8) . . ?
C161 P12 C151 104.17(8) . . ?
C141 P12 C151 99.97(7) . . ?
C161 P12 Cu1 111.11(5) . . ?
C141 P12 Cu1 116.29(6) . . ?
C151 P12 Cu1 119.35(6) . . ?
C231 P21 C221 103.71(8) . . ?
C231 P21 C211 105.35(9) . . ?
C221 P21 C211 102.36(8) . . ?
C231 P21 Cu2 112.60(6) . . ?
C221 P21 Cu2 117.30(6) . . ?
C211 P21 Cu2 114.16(6) . . ?
C251 P22 C261 103.76(8) . . ?
C251 P22 C241 102.23(8) . . ?
C261 P22 C241 104.55(8) . . ?
C251 P22 Cu2 113.07(6) . . ?
C261 P22 Cu2 114.56(6) . . ?
C241 P22 Cu2 117.07(6) . . ?
C1 S1 Cu1 101.37(8) . . ?
N1 C1 S1 177.8(2) . . ?
C1 N1 Cu2 155.3(2) . . ?
C1' S1' Cu2 109.8(5) . . ?
N1' C1' S1' 179.7(15) . . ?
C1' N1' Cu1 130.1(12) . . ?
C2 S2 Cu2 98.06(6) . . ?
N2 C2 S2 177.44(18) . . ?
C2 N2 Cu1 147.13(15) . . ?
C116 C111 C112 118.83(17) . . ?
C116 C111 P11 122.41(14) . . ?
C112 C111 P11 118.30(13) . . ?
C113 C112 C111 120.75(17) . . ?
C113 C112 H112 119.6 . . ?
C111 C112 H112 119.6 . . ?
C112 C113 C114 119.99(19) . . ?
C112 C113 H113 120 . . ?
C114 C113 H113 120 . . ?
C113 C114 C115 119.60(18) . . ?
C113 C114 H114 120.2 . . ?
C115 C114 H114 120.2 . . ?
C116 C115 C114 120.43(18) . . ?
C116 C115 H115 119.8 . . ?
C114 C115 H115 119.8 . . ?
C115 C116 C111 120.40(18) . . ?
C115 C116 H116 119.8 . . ?
C111 C116 H116 119.8 . . ?
C122 C121 C126 118.41(16) . . ?
C122 C121 P11 116.85(13) . . ?
C126 C121 P11 124.67(14) . . ?
C123 C122 C121 121.09(17) . . ?
C123 C122 H122 119.5 . . ?
C121 C122 H122 119.5 . . ?
C122 C123 C124 119.93(18) . . ?
C122 C123 H123 120 . . ?
C124 C123 H123 120 . . ?
C125 C124 C123 119.65(18) . . ?
C125 C124 H124 120.2 . . ?
C123 C124 H124 120.2 . . ?
C124 C125 C126 120.40(18) . . ?
C124 C125 H125 119.8 . . ?
C126 C125 H125 119.8 . . ?
C125 C126 C121 120.52(17) . . ?
C125 C126 H126 119.7 . . ?
C121 C126 H126 119.7 . . ?
C132 C131 C136 119.04(16) . . ?
C132 C131 P11 118.51(12) . . ?
C136 C131 P11 122.45(13) . . ?
C133 C132 C131 120.42(16) . . ?
C133 C132 H132 119.8 . . ?
C131 C132 H132 119.8 . . ?
C134 C133 C132 120.05(17) . . ?
C134 C133 H133 120 . . ?
C132 C133 H133 120 . . ?
C133 C134 C135 120.01(16) . . ?
C133 C134 H134 120 . . ?
C135 C134 H134 120 . . ?
C136 C135 C134 120.06(16) . . ?
C136 C135 H135 120 . . ?
C134 C135 H135 120 . . ?
C135 C136 C131 120.41(17) . . ?
C135 C136 H136 119.8 . . ?
C131 C136 H136 119.8 . . ?
C142 C141 C146 118.90(15) . . ?
C142 C141 P12 118.64(13) . . ?
C146 C141 P12 122.37(13) . . ?
C141 C142 C143 120.82(17) . . ?
C141 C142 H142 119.6 . . ?
C143 C142 H142 119.6 . . ?
C144 C143 C142 119.68(17) . . ?
C144 C143 H143 120.2 . . ?
C142 C143 H143 120.2 . . ?
C143 C144 C145 120.15(16) . . ?
C143 C144 H144 119.9 . . ?
C145 C144 H144 119.9 . . ?
C144 C145 C146 120.36(17) . . ?
C144 C145 H145 119.8 . . ?
C146 C145 H145 119.8 . . ?
C145 C146 C141 120.07(16) . . ?
C145 C146 H146 120 . . ?
C141 C146 H146 120 . . ?
C156 C151 C152 118.68(16) . . ?
C156 C151 P12 123.12(13) . . ?
C152 C151 P12 117.99(13) . . ?
C153 C152 C151 120.51(17) . . ?
C153 C152 H152 119.7 . . ?
C151 C152 H152 119.7 . . ?
C154 C153 C152 120.07(17) . . ?
C154 C153 H153 120 . . ?
C152 C153 H153 120 . . ?
C155 C154 C153 119.72(17) . . ?
C155 C154 H154 120.1 . . ?
C153 C154 H154 120.1 . . ?
C156 C155 C154 120.45(17) . . ?
C156 C155 H155 119.8 . . ?
C154 C155 H155 119.8 . . ?
C155 C156 C151 120.57(17) . . ?
C155 C156 H156 119.7 . . ?
C151 C156 H156 119.7 . . ?
C166 C161 C162 118.40(16) . . ?
C166 C161 P12 121.53(13) . . ?
C162 C161 P12 119.74(13) . . ?
C163 C162 C161 120.68(16) . . ?
C163 C162 H162 119.7 . . ?
C161 C162 H162 119.7 . . ?
C164 C163 C162 120.23(17) . . ?
C164 C163 H163 119.9 . . ?
C162 C163 H163 119.9 . . ?
C165 C164 C163 119.63(17) . . ?
C165 C164 H164 120.2 . . ?
C163 C164 H164 120.2 . . ?
C164 C165 C166 120.34(17) . . ?
C164 C165 H165 119.8 . . ?
C166 C165 H165 119.8 . . ?
C165 C166 C161 120.68(17) . . ?
C165 C166 H166 119.7 . . ?
C161 C166 H166 119.7 . . ?
C212 C211 C216 118.75(18) . . ?
C212 C211 P21 117.63(14) . . ?
C216 C211 P21 123.53(15) . . ?
C213 C212 C211 120.62(19) . . ?
C213 C212 H212 119.7 . . ?
C211 C212 H212 119.7 . . ?
C214 C213 C212 120.2(2) . . ?
C214 C213 H213 119.9 . . ?
C212 C213 H213 119.9 . . ?
C213 C214 C215 119.8(2) . . ?
C213 C214 H214 120.1 . . ?
C215 C214 H214 120.1 . . ?
C214 C215 C216 120.34(19) . . ?
C214 C215 H215 119.8 . . ?
C216 C215 H215 119.8 . . ?
C215 C216 C211 120.3(2) . . ?
C215 C216 H216 119.9 . . ?
C211 C216 H216 119.9 . . ?
C222 C221 C226 118.63(17) . . ?
C222 C221 P21 116.45(14) . . ?
C226 C221 P21 124.91(14) . . ?
C223 C222 C221 120.36(19) . . ?
C223 C222 H222 119.8 . . ?
C221 C222 H222 119.8 . . ?
C224 C223 C222 120.49(19) . . ?
C224 C223 H223 119.8 . . ?
C222 C223 H223 119.8 . . ?
C225 C224 C223 119.82(19) . . ?
C225 C224 H224 120.1 . . ?
C223 C224 H224 120.1 . . ?
C224 C225 C226 120.33(19) . . ?
C224 C225 H225 119.8 . . ?
C226 C225 H225 119.8 . . ?
C225 C226 C221 120.38(18) . . ?
C225 C226 H226 119.8 . . ?
C221 C226 H226 119.8 . . ?
C232 C231 C236 118.84(17) . . ?
C232 C231 P21 116.89(14) . . ?
C236 C231 P21 124.22(15) . . ?
C233 C232 C231 120.90(18) . . ?
C233 C232 H232 119.5 . . ?
C231 C232 H232 119.5 . . ?
C232 C233 C234 119.5(2) . . ?
C232 C233 H233 120.2 . . ?
C234 C233 H233 120.2 . . ?
C235 C234 C233 120.19(19) . . ?
C235 C234 H234 119.9 . . ?
C233 C234 H234 119.9 . . ?
C234 C235 C236 120.69(18) . . ?
C234 C235 H235 119.7 . . ?
C236 C235 H235 119.7 . . ?
C235 C236 C231 119.87(19) . . ?
C235 C236 H236 120.1 . . ?
C231 C236 H236 120.1 . . ?
C242 C241 C246 118.79(16) . . ?
C242 C241 P22 118.42(14) . . ?
C246 C241 P22 122.72(14) . . ?
C241 C242 C243 120.77(18) . . ?
C241 C242 H242 119.6 . . ?
C243 C242 H242 119.6 . . ?
C244 C243 C242 119.67(18) . . ?
C244 C243 H243 120.2 . . ?
C242 C243 H243 120.2 . . ?
C245 C244 C243 120.15(17) . . ?
C245 C244 H244 119.9 . . ?
C243 C244 H244 119.9 . . ?
C244 C245 C246 120.26(18) . . ?
C244 C245 H245 119.9 . . ?
C246 C245 H245 119.9 . . ?
C245 C246 C241 120.36(18) . . ?
C245 C246 H246 119.8 . . ?
C241 C246 H246 119.8 . . ?
C256 C251 C252 118.42(16) . . ?
C256 C251 P22 120.14(14) . . ?
C252 C251 P22 121.04(13) . . ?
C253 C252 C251 121.01(17) . . ?
C253 C252 H252 119.5 . . ?
C251 C252 H252 119.5 . . ?
C254 C253 C252 119.84(18) . . ?
C254 C253 H253 120.1 . . ?
C252 C253 H253 120.1 . . ?
C253 C254 C255 119.92(19) . . ?
C253 C254 H254 120 . . ?
C255 C254 H254 120 . . ?
C254 C255 C256 120.27(19) . . ?
C254 C255 H255 119.9 . . ?
C256 C255 H255 119.9 . . ?
C255 C256 C251 120.49(17) . . ?
C255 C256 H256 119.8 . . ?
C251 C256 H256 119.8 . . ?
C266 C261 C262 118.70(17) . . ?
C266 C261 P22 122.96(14) . . ?
C262 C261 P22 118.33(15) . . ?
C263 C262 C261 120.3(2) . . ?
C263 C262 H262 119.9 . . ?
C261 C262 H262 119.9 . . ?
C264 C263 C262 120.6(2) . . ?
C264 C263 H263 119.7 . . ?
C262 C263 H263 119.7 . . ?
C263 C264 C265 119.83(19) . . ?
C263 C264 H264 120.1 . . ?
C265 C264 H264 120.1 . . ?
C266 C265 C264 119.8(2) . . ?
C266 C265 H265 120.1 . . ?
C264 C265 H265 120.1 . . ?
C265 C266 C261 120.84(19) . . ?
C265 C266 H266 119.6 . . ?
C261 C266 H266 119.6 . . ?
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' 1.990(13) . ?
Cu1 N2 2.0178(16) . ?
Cu1 P12 2.2569(5) . ?
Cu1 P11 2.2665(5) . ?
Cu1 S1 2.4389(7) . ?
Cu2 N1 1.945(2) . ?
Cu2 P22 2.2636(5) . ?
Cu2 P21 2.2714(5) . ?
Cu2 S2 2.4746(5) . ?
Cu2 S1' 2.561(4) . ?
P11 C131 1.8187(17) . ?
P11 C121 1.8253(18) . ?
P11 C111 1.8308(18) . ?
P12 C161 1.8208(17) . ?
P12 C141 1.8269(17) . ?
P12 C151 1.8333(17) . ?
P21 C231 1.8182(19) . ?
P21 C221 1.8236(19) . ?
P21 C211 1.8344(19) . ?
P22 C251 1.8281(18) . ?
P22 C261 1.8297(18) . ?
P22 C241 1.8386(17) . ?
S1 C1 1.652(3) . ?
C1 N1 1.157(3) . ?
S1' C1' 1.692(13) . ?
C1' N1' 1.100(16) . ?
S2 C2 1.6526(19) . ?
C2 N2 1.161(2) . ?
C111 C116 1.387(2) . ?
C111 C112 1.395(3) . ?
C112 C113 1.382(3) . ?
C112 H112 0.95 . ?
C113 C114 1.383(3) . ?
C113 H113 0.95 . ?
C114 C115 1.387(3) . ?
C114 H114 0.95 . ?
C115 C116 1.382(3) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 C122 1.396(2) . ?
C121 C126 1.401(2) . ?
C122 C123 1.390(3) . ?
C122 H122 0.95 . ?
C123 C124 1.390(3) . ?
C123 H123 0.95 . ?
C124 C125 1.390(3) . ?
C124 H124 0.95 . ?
C125 C126 1.390(3) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
C131 C132 1.395(2) . ?
C131 C136 1.397(2) . ?
C132 C133 1.391(2) . ?
C132 H132 0.95 . ?
C133 C134 1.386(2) . ?
C133 H133 0.95 . ?
C134 C135 1.389(3) . ?
C134 H134 0.95 . ?
C135 C136 1.389(2) . ?
C135 H135 0.95 . ?
C136 H136 0.95 . ?
C141 C142 1.383(2) . ?
C141 C146 1.400(2) . ?
C142 C143 1.398(2) . ?
C142 H142 0.95 . ?
C143 C144 1.378(3) . ?
C143 H143 0.95 . ?
C144 C145 1.382(3) . ?
C144 H144 0.95 . ?
C145 C146 1.389(2) . ?
C145 H145 0.95 . ?
C146 H146 0.95 . ?
C151 C156 1.395(2) . ?
C151 C152 1.399(2) . ?
C152 C153 1.390(2) . ?
C152 H152 0.95 . ?
C153 C154 1.388(3) . ?
C153 H153 0.95 . ?
C154 C155 1.385(3) . ?
C154 H154 0.95 . ?
C155 C156 1.384(2) . ?
C155 H155 0.95 . ?
C156 H156 0.95 . ?
C161 C166 1.395(2) . ?
C161 C162 1.400(2) . ?
C162 C163 1.387(2) . ?
C162 H162 0.95 . ?
C163 C164 1.387(3) . ?
C163 H163 0.95 . ?
C164 C165 1.385(3) . ?
C164 H164 0.95 . ?
C165 C166 1.389(2) . ?
C165 H165 0.95 . ?
C166 H166 0.95 . ?
C211 C212 1.391(3) . ?
C211 C216 1.398(3) . ?
C212 C213 1.390(3) . ?
C212 H212 0.95 . ?
C213 C214 1.380(3) . ?
C213 H213 0.95 . ?
C214 C215 1.383(3) . ?
C214 H214 0.95 . ?
C215 C216 1.387(3) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 C222 1.393(3) . ?
C221 C226 1.400(3) . ?
C222 C223 1.385(3) . ?
C222 H222 0.95 . ?
C223 C224 1.382(3) . ?
C223 H223 0.95 . ?
C224 C225 1.376(3) . ?
C224 H224 0.95 . ?
C225 C226 1.388(3) . ?
C225 H225 0.95 . ?
C226 H226 0.95 . ?
C231 C232 1.393(3) . ?
C231 C236 1.400(3) . ?
C232 C233 1.381(3) . ?
C232 H232 0.95 . ?
C233 C234 1.388(3) . ?
C233 H233 0.95 . ?
C234 C235 1.375(3) . ?
C234 H234 0.95 . ?
C235 C236 1.380(3) . ?
C235 H235 0.95 . ?
C236 H236 0.95 . ?
C241 C242 1.389(3) . ?
C241 C246 1.393(3) . ?
C242 C243 1.394(3) . ?
C242 H242 0.95 . ?
C243 C244 1.383(3) . ?
C243 H243 0.95 . ?
C244 C245 1.378(3) . ?
C244 H244 0.95 . ?
C245 C246 1.391(3) . ?
C245 H245 0.95 . ?
C246 H246 0.95 . ?
C251 C256 1.394(2) . ?
C251 C252 1.396(2) . ?
C252 C253 1.387(3) . ?
C252 H252 0.95 . ?
C253 C254 1.383(3) . ?
C253 H253 0.95 . ?
C254 C255 1.384(3) . ?
C254 H254 0.95 . ?
C255 C256 1.390(3) . ?
C255 H255 0.95 . ?
C256 H256 0.95 . ?
C261 C266 1.394(3) . ?
C261 C262 1.397(3) . ?
C262 C263 1.386(3) . ?
C262 H262 0.95 . ?
C263 C264 1.378(3) . ?
C263 H263 0.95 . ?
C264 C265 1.392(3) . ?
C264 H264 0.95 . ?
C265 C266 1.386(3) . ?
C265 H265 0.95 . ?
C266 H266 0.95 . ?
