#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:50:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180198 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/94/7109443.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_7109443
loop_
_publ_author_name
'Mehdi El Sayed Moussa'
'Fabian Friess'
'Wenting Shen'
'Muriel Hissler'
'Regis Reau'
'Christophe Lescop'
_publ_section_title
;
 Syntheses of CuI polymetallic assemblies from reaction of ligands bearing
 the 2,5-bis(2-pyridyl)phosphole fragment with CuII precursors
;
_journal_name_full               Chem.Commun.
_journal_page_first              6158
_journal_paper_doi               10.1039/c3cc42955e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C144 H126 Cl0 Cu6 F0 N12 O0 P6 S6'
_chemical_formula_sum            'C144 H126 Cl0 Cu6 F0 N12 O0 P6 S6'
_chemical_formula_weight         2783.99
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.285(2)
_cell_angle_beta                 102.617(3)
_cell_angle_gamma                113.337(2)
_cell_formula_units_Z            1
_cell_length_a                   16.956(2)
_cell_length_b                   18.436(3)
_cell_length_c                   19.618(2)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      1.20
_cell_volume                     4864.2(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_sigmaI/netI    0.2256
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34019
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.20
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1434
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.445
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.809
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         19288
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.809
_refine_ls_R_factor_all          0.1301
_refine_ls_R_factor_gt           0.0659
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0809P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1668
_refine_ls_wR_factor_ref         0.1864
_reflns_number_gt                8036
_reflns_number_total             19288
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42955e.txt
_cod_data_source_block           sq
_cod_original_cell_volume        4864(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109443
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.53561(5) 0.56337(5) 0.30949(4) 0.0260(2) Uani 1 1 d .
Cu2 Cu 0.28169(5) 0.30236(5) 0.24540(4) 0.0273(2) Uani 1 1 d .
Cu3 Cu 0.78913(5) 0.71966(5) 0.54202(4) 0.0266(2) Uani 1 1 d .
P1 P 0.30357(11) 0.48867(11) 0.26355(9) 0.0220(4) Uani 1 1 d .
P2 P 0.27210(11) 0.17698(11) 0.33925(9) 0.0244(4) Uani 1 1 d .
P3 P 0.72166(11) 0.55242(10) 0.36484(8) 0.0197(3) Uani 1 1 d .
S1 S 0.39291(10) 0.45392(11) 0.30571(9) 0.0252(4) Uani 1 1 d .
S2 S 0.26333(15) 0.28565(12) 0.35927(11) 0.0444(5) Uani 1 1 d .
S3 S 0.65413(10) 0.59759(11) 0.42278(8) 0.0238(4) Uani 1 1 d .
N1 N 0.5151(4) 0.6667(3) 0.3268(3) 0.0270(12) Uani 1 1 d .
N2 N 0.1530(4) 0.2741(4) 0.1810(3) 0.0282(12) Uani 1 1 d .
N11 N 0.3387(3) 0.2298(3) 0.2069(3) 0.0258(12) Uani 1 1 d .
N12 N 0.8214(3) 0.8345(3) 0.5353(3) 0.0253(12) Uani 1 1 d .
N21 N 0.8849(3) 0.6814(3) 0.5540(3) 0.0242(12) Uani 1 1 d .
N22 N 0.5514(3) 0.5066(3) 0.2095(3) 0.0251(12) Uani 1 1 d .
C1 C 0.3528(4) 0.5724(4) 0.2317(4) 0.0262(15) Uani 1 1 d .
C2 C 0.3006(5) 0.5362(5) 0.1541(4) 0.0319(16) Uani 1 1 d .
C3 C 0.3295(5) 0.5829(6) 0.1045(4) 0.055(2) Uani 1 1 d .
H3A H 0.3518 0.6472 0.1347 0.066 Uiso 1 1 calc R
H3B H 0.3821 0.5777 0.0942 0.066 Uiso 1 1 calc R
C4 C 0.2488(6) 0.5431(7) 0.0268(4) 0.064(3) Uani 1 1 d .
H4A H 0.2729 0.5654 -0.0081 0.077 Uiso 1 1 calc R
H4B H 0.2036 0.5623 0.0363 0.077 Uiso 1 1 calc R
C5 C 0.1975(6) 0.4394(7) -0.0148(4) 0.069(3) Uani 1 1 d .
H5A H 0.1496 0.4149 -0.0680 0.083 Uiso 1 1 calc R
H5B H 0.2431 0.4195 -0.0206 0.083 Uiso 1 1 calc R
C6 C 0.1514(5) 0.4067(5) 0.0349(3) 0.0405(18) Uani 1 1 d .
H6A H 0.1225 0.3410 0.0107 0.049 Uiso 1 1 calc R
H6B H 0.1005 0.4204 0.0341 0.049 Uiso 1 1 calc R
C7 C 0.2174(5) 0.4470(5) 0.1197(3) 0.0299(16) Uani 1 1 d .
C8 C 0.2090(4) 0.4086(4) 0.1670(3) 0.0297(15) Uani 1 1 d .
C9 C 0.1310(4) 0.3246(4) 0.1527(3) 0.0252(14) Uani 1 1 d .
C10 C 0.0391(4) 0.2982(5) 0.1100(4) 0.0375(17) Uani 1 1 d .
H10 H 0.0258 0.3336 0.0889 0.045 Uiso 1 1 calc R
C11 C -0.0336(5) 0.2181(5) 0.0985(4) 0.0406(18) Uani 1 1 d .
H11 H -0.0974 0.2003 0.0725 0.049 Uiso 1 1 calc R
C12 C -0.0112(5) 0.1661(5) 0.1254(4) 0.0442(19) Uani 1 1 d .
H12 H -0.0590 0.1098 0.1154 0.053 Uiso 1 1 calc R
C13 C 0.0821(5) 0.1970(5) 0.1673(4) 0.0360(17) Uani 1 1 d .
H13 H 0.0967 0.1616 0.1875 0.043 Uiso 1 1 calc R
C14 C 0.4357(4) 0.6623(4) 0.2866(4) 0.0282(15) Uani 1 1 d .
C15 C 0.4294(5) 0.7372(5) 0.2985(4) 0.0417(18) Uani 1 1 d .
H15 H 0.3715 0.7311 0.2713 0.050 Uiso 1 1 calc R
C16 C 0.5064(5) 0.8216(5) 0.3495(5) 0.048(2) Uani 1 1 d .
H16 H 0.5031 0.8737 0.3562 0.057 Uiso 1 1 calc R
C17 C 0.5877(5) 0.8275(5) 0.3900(4) 0.0430(19) Uani 1 1 d .
H17 H 0.6421 0.8841 0.4258 0.052 Uiso 1 1 calc R
C18 C 0.5890(5) 0.7500(5) 0.3780(4) 0.0326(16) Uani 1 1 d .
H18 H 0.6452 0.7552 0.4075 0.039 Uiso 1 1 calc R
C19 C 0.2548(4) 0.5254(4) 0.3302(3) 0.0226(13) Uani 1 1 d .
C20 C 0.2495(5) 0.4974(4) 0.3892(4) 0.0350(16) Uani 1 1 d .
H20 H 0.2703 0.4574 0.3928 0.042 Uiso 1 1 calc R
C21 C 0.2137(5) 0.5292(4) 0.4415(4) 0.0360(17) Uani 1 1 d .
H21 H 0.2110 0.5113 0.4816 0.043 Uiso 1 1 calc R
C22 C 0.1823(5) 0.5856(5) 0.4366(4) 0.0404(18) Uani 1 1 d .
H22 H 0.1595 0.6080 0.4738 0.049 Uiso 1 1 calc R
C23 C 0.1837(5) 0.6105(4) 0.3765(4) 0.0366(17) Uani 1 1 d .
H23 H 0.1597 0.6481 0.3721 0.044 Uiso 1 1 calc R
C24 C 0.2197(4) 0.5812(4) 0.3237(4) 0.0321(16) Uani 1 1 d .
H24 H 0.2206 0.5986 0.2832 0.039 Uiso 1 1 calc R
C101 C 0.2503(4) 0.1137(4) 0.2372(3) 0.0238(14) Uani 1 1 d .
C102 C 0.1727(4) 0.0331(4) 0.2067(3) 0.0281(15) Uani 1 1 d .
C103 C 0.1214(5) -0.0337(4) 0.1200(3) 0.0378(18) Uani 1 1 d .
H10A H 0.1673 -0.0416 0.0994 0.045 Uiso 1 1 calc R
H10B H 0.0926 -0.0094 0.0911 0.045 Uiso 1 1 calc R
C104 C 0.0435(5) -0.1263(6) 0.1031(4) 0.061(2) Uani 1 1 d .
H10C H 0.0011 -0.1602 0.0465 0.073 Uiso 1 1 calc R
H10D H 0.0730 -0.1602 0.1146 0.073 Uiso 1 1 calc R
C105 C -0.0126(5) -0.1191(5) 0.1510(4) 0.0441(19) Uani 1 1 d .
H10E H -0.0636 -0.1794 0.1357 0.053 Uiso 1 1 calc R
H10F H -0.0415 -0.0845 0.1404 0.053 Uiso 1 1 calc R
C106 C 0.0485(5) -0.0737(4) 0.2377(4) 0.0368(17) Uani 1 1 d .
H10G H 0.0103 -0.0664 0.2682 0.044 Uiso 1 1 calc R
H10H H 0.0706 -0.1125 0.2488 0.044 Uiso 1 1 calc R
C107 C 0.1322(4) 0.0163(4) 0.2654(3) 0.0257(14) Uani 1 1 d .
C108 C 0.8232(4) 0.9144(4) 0.6622(3) 0.0209(13) Uani 1 1 d .
C109 C 0.8366(4) 0.9107(4) 0.5889(3) 0.0195(13) Uani 1 1 d .
C110 C 0.8583(5) 0.9859(4) 0.5778(4) 0.0339(17) Uani 1 1 d .
H110 H 0.8642 1.0379 0.6158 0.041 Uiso 1 1 calc R
C111 C 0.8713(6) 0.9827(5) 0.5082(4) 0.052(2) Uani 1 1 d .
H111 H 0.8885 1.0334 0.4993 0.063 Uiso 1 1 calc R
C112 C 0.8586(6) 0.9055(5) 0.4540(4) 0.054(2) Uani 1 1 d .
H112 H 0.8675 0.9020 0.4071 0.065 Uiso 1 1 calc R
C113 C 0.8328(5) 0.8331(5) 0.4680(4) 0.0367(17) Uani 1 1 d .
H113 H 0.8222 0.7792 0.4289 0.044 Uiso 1 1 calc R
C114 C 0.3156(4) 0.1479(4) 0.2025(3) 0.0239(14) Uani 1 1 d .
C115 C 0.3553(4) 0.1008(4) 0.1703(4) 0.0350(16) Uani 1 1 d .
H115 H 0.3368 0.0437 0.1676 0.042 Uiso 1 1 calc R
C116 C 0.4221(5) 0.1349(5) 0.1414(4) 0.0433(19) Uani 1 1 d .
H116 H 0.4499 0.1027 0.1193 0.052 Uiso 1 1 calc R
C117 C 0.4453(5) 0.2166(5) 0.1465(4) 0.0385(18) Uani 1 1 d .
H117 H 0.4904 0.2427 0.1277 0.046 Uiso 1 1 calc R
C118 C 0.4038(4) 0.2625(5) 0.1790(3) 0.0318(16) Uani 1 1 d .
H118 H 0.4219 0.3196 0.1817 0.038 Uiso 1 1 calc R
C119 C 0.3805(5) 0.1984(5) 0.4031(4) 0.0379(18) Uani 1 1 d .
C120 C 0.3943(5) 0.1276(7) 0.3959(5) 0.057(2) Uani 1 1 d .
H120 H 0.3470 0.0686 0.3569 0.069 Uiso 1 1 calc R
C121 C 0.4790(6) 0.1436(8) 0.4467(5) 0.081(3) Uani 1 1 d .
H121 H 0.4889 0.0955 0.4432 0.097 Uiso 1 1 calc R
C122 C 0.5466(8) 0.2295(7) 0.5012(6) 0.082(3) Uiso 1 1 d .
H122 H 0.6042 0.2405 0.5349 0.098 Uiso 1 1 calc R
C123 C 0.5342(7) 0.2969(7) 0.5080(6) 0.081(3) Uiso 1 1 d .
H123 H 0.5837 0.3551 0.5467 0.097 Uiso 1 1 calc R
C124 C 0.4488(5) 0.2875(6) 0.4597(4) 0.069(3) Uani 1 1 d .
H124 H 0.4399 0.3366 0.4655 0.083 Uiso 1 1 calc R
C201 C 0.8472(4) 0.6220(4) 0.4130(3) 0.0220(13) Uani 1 1 d .
C202 C 0.8807(4) 0.6526(4) 0.3662(3) 0.0250(14) Uani 1 1 d .
C203 C 0.9794(4) 0.7225(5) 0.3877(4) 0.0427(19) Uani 1 1 d .
H20A H 0.9900 0.7815 0.4222 0.051 Uiso 1 1 calc R
H20B H 1.0234 0.7111 0.4188 0.051 Uiso 1 1 calc R
C204 C 1.0029(5) 0.7266(5) 0.3191(4) 0.050(2) Uani 1 1 d .
H20C H 1.0082 0.6742 0.2914 0.060 Uiso 1 1 calc R
H20D H 1.0639 0.7811 0.3383 0.060 Uiso 1 1 calc R
C205 C 0.9256(5) 0.7274(5) 0.2616(4) 0.0434(19) Uani 1 1 d .
H20E H 0.9162 0.7767 0.2901 0.052 Uiso 1 1 calc R
H20F H 0.9443 0.7369 0.2194 0.052 Uiso 1 1 calc R
C206 C 0.8355(4) 0.6387(4) 0.2259(3) 0.0276(15) Uani 1 1 d .
H20G H 0.7850 0.6400 0.1907 0.033 Uiso 1 1 calc R
H20H H 0.8443 0.5910 0.1931 0.033 Uiso 1 1 calc R
C207 C 0.8053(4) 0.6162(4) 0.2853(3) 0.0197(13) Uani 1 1 d .
C208 C 0.7170(4) 0.5632(4) 0.2767(3) 0.0187(13) Uani 1 1 d .
C209 C 0.6311(4) 0.5114(4) 0.2030(3) 0.0201(13) Uani 1 1 d .
C210 C 0.6324(4) 0.4671(5) 0.1320(3) 0.0330(16) Uani 1 1 d .
H210 H 0.6885 0.4691 0.1298 0.040 Uiso 1 1 calc R
C211 C 0.5513(5) 0.4195(5) 0.0634(4) 0.044(2) Uani 1 1 d .
H211 H 0.5517 0.3900 0.0136 0.053 Uiso 1 1 calc R
C212 C 0.4707(5) 0.4159(5) 0.0689(4) 0.0425(19) Uani 1 1 d .
H212 H 0.4141 0.3842 0.0231 0.051 Uiso 1 1 calc R
C213 C 0.4737(4) 0.4589(5) 0.1419(4) 0.0324(16) Uani 1 1 d .
H213 H 0.4172 0.4550 0.1452 0.039 Uiso 1 1 calc R
C214 C 0.9050(4) 0.6418(4) 0.4928(3) 0.0234(14) Uani 1 1 d .
C215 C 0.9741(4) 0.6198(5) 0.5047(4) 0.0369(18) Uani 1 1 d .
H215 H 0.9849 0.5899 0.4612 0.044 Uiso 1 1 calc R
C216 C 1.0265(5) 0.6414(6) 0.5793(4) 0.060(3) Uani 1 1 d .
H216 H 1.0754 0.6281 0.5881 0.072 Uiso 1 1 calc R
C217 C 1.0093(5) 0.6813(5) 0.6403(4) 0.047(2) Uani 1 1 d .
H217 H 1.0466 0.6974 0.6925 0.056 Uiso 1 1 calc R
C218 C 0.9367(5) 0.6986(4) 0.6264(4) 0.0353(17) Uani 1 1 d .
H218 H 0.9226 0.7236 0.6696 0.042 Uiso 1 1 calc R
C219 C 0.6893(4) 0.4384(4) 0.3424(3) 0.0232(14) Uani 1 1 d .
C220 C 0.7351(5) 0.4032(5) 0.3062(4) 0.0434(19) Uani 1 1 d .
H220 H 0.7814 0.4380 0.2927 0.052 Uiso 1 1 calc R
C221 C 0.7142(6) 0.3165(5) 0.2892(5) 0.060(2) Uani 1 1 d .
H221 H 0.7461 0.2919 0.2641 0.072 Uiso 1 1 calc R
C222 C 0.6468(5) 0.2669(5) 0.3091(4) 0.046(2) Uani 1 1 d .
H222 H 0.6326 0.2080 0.2982 0.055 Uiso 1 1 calc R
C223 C 0.6007(6) 0.3013(5) 0.3439(4) 0.054(2) Uani 1 1 d .
H223 H 0.5544 0.2663 0.3573 0.065 Uiso 1 1 calc R
C224 C 0.6206(5) 0.3887(4) 0.3605(4) 0.0380(17) Uani 1 1 d .
H224 H 0.5871 0.4125 0.3837 0.046 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'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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
N1 Cu1 N22 118.13(19) . .
N1 Cu1 S3 110.21(15) . .
N22 Cu1 S3 112.37(14) . .
N1 Cu1 S1 102.29(15) . .
N22 Cu1 S1 108.29(15) . .
S3 Cu1 S1 104.10(6) . .
N11 Cu2 N2 123.0(2) . .
N11 Cu2 S1 110.10(15) . .
N2 Cu2 S1 112.53(16) . .
N11 Cu2 S2 104.86(15) . .
N2 Cu2 S2 102.75(15) . .
S1 Cu2 S2 100.32(6) . .
N21 Cu3 N12 119.78(19) . .
N21 Cu3 S2 106.08(14) . 2_666
N12 Cu3 S2 112.56(14) . 2_666
N21 Cu3 S3 105.41(15) . .
N12 Cu3 S3 108.40(15) . .
S2 Cu3 S3 103.16(7) 2_666 .
C19 P1 C8 108.5(3) . .
C19 P1 C1 109.0(3) . .
C8 P1 C1 93.1(3) . .
C19 P1 S1 113.5(2) . .
C8 P1 S1 117.2(2) . .
C1 P1 S1 113.7(2) . .
C119 P2 C108 108.8(3) . 2_666
C119 P2 C101 109.7(3) . .
C108 P2 C101 93.6(3) 2_666 .
C119 P2 S2 113.7(3) . .
C108 P2 S2 116.4(2) 2_666 .
C101 P2 S2 112.9(2) . .
C208 P3 C201 93.3(3) . .
C208 P3 C219 108.3(3) . .
C201 P3 C219 109.2(3) . .
C208 P3 S3 116.61(19) . .
C201 P3 S3 113.8(2) . .
C219 P3 S3 113.7(2) . .
P1 S1 Cu2 94.92(8) . .
P1 S1 Cu1 100.02(8) . .
Cu2 S1 Cu1 144.29(7) . .
P2 S2 Cu3 93.34(8) . 2_666
P2 S2 Cu2 99.64(8) . .
Cu3 S2 Cu2 162.51(10) 2_666 .
P3 S3 Cu1 95.11(8) . .
P3 S3 Cu3 98.38(8) . .
Cu1 S3 Cu3 143.66(8) . .
C14 N1 C18 115.9(5) . .
C14 N1 Cu1 125.8(4) . .
C18 N1 Cu1 118.0(4) . .
C13 N2 C9 117.6(6) . .
C13 N2 Cu2 114.5(4) . .
C9 N2 Cu2 127.9(4) . .
C118 N11 C114 116.4(5) . .
C118 N11 Cu2 117.2(4) . .
C114 N11 Cu2 126.3(4) . .
C109 N12 C113 117.1(5) . .
C109 N12 Cu3 128.2(4) . .
C113 N12 Cu3 114.6(4) . .
C218 N21 C214 116.7(5) . .
C218 N21 Cu3 119.4(4) . .
C214 N21 Cu3 123.8(4) . .
C213 N22 C209 116.5(5) . .
C213 N22 Cu1 116.1(4) . .
C209 N22 Cu1 127.4(4) . .
C2 C1 C14 130.3(5) . .
C2 C1 P1 107.5(5) . .
C14 C1 P1 122.2(4) . .
C1 C2 C7 115.3(5) . .
C1 C2 C3 122.0(6) . .
C7 C2 C3 122.6(6) . .
C4 C3 C2 111.7(6) . .
C4 C3 H3A 109.3 . .
C2 C3 H3A 109.3 . .
C4 C3 H3B 109.3 . .
C2 C3 H3B 109.3 . .
H3A C3 H3B 107.9 . .
C3 C4 C5 111.3(7) . .
C3 C4 H4A 109.4 . .
C5 C4 H4A 109.4 . .
C3 C4 H4B 109.4 . .
C5 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
C6 C5 C4 108.2(6) . .
C6 C5 H5A 110.0 . .
C4 C5 H5A 110.1 . .
C6 C5 H5B 110.0 . .
C4 C5 H5B 110.0 . .
H5A C5 H5B 108.4 . .
C5 C6 C7 114.3(6) . .
C5 C6 H6A 108.7 . .
C7 C6 H6A 108.7 . .
C5 C6 H6B 108.7 . .
C7 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
C8 C7 C2 116.0(6) . .
C8 C7 C6 126.4(6) . .
C2 C7 C6 117.6(5) . .
C7 C8 C9 128.9(6) . .
C7 C8 P1 107.7(5) . .
C9 C8 P1 122.5(5) . .
N2 C9 C10 122.3(6) . .
N2 C9 C8 117.4(5) . .
C10 C9 C8 120.2(6) . .
C9 C10 C11 118.6(7) . .
C9 C10 H10 120.7 . .
C11 C10 H10 120.7 . .
C12 C11 C10 118.8(7) . .
C12 C11 H11 120.6 . .
C10 C11 H11 120.6 . .
C11 C12 C13 118.9(7) . .
C11 C12 H12 120.6 . .
C13 C12 H12 120.6 . .
N2 C13 C12 123.6(7) . .
N2 C13 H13 118.2 . .
C12 C13 H13 118.2 . .
N1 C14 C15 122.2(6) . .
N1 C14 C1 117.5(5) . .
C15 C14 C1 120.2(6) . .
C14 C15 C16 120.8(7) . .
C14 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
C17 C16 C15 117.8(7) . .
C17 C16 H16 121.1 . .
C15 C16 H16 121.1 . .
C16 C17 C18 118.9(7) . .
C16 C17 H17 120.5 . .
C18 C17 H17 120.5 . .
N1 C18 C17 124.3(6) . .
N1 C18 H18 117.9 . .
C17 C18 H18 117.9 . .
C24 C19 C20 119.3(5) . .
C24 C19 P1 120.0(4) . .
C20 C19 P1 120.7(5) . .
C21 C20 C19 119.2(6) . .
C21 C20 H20 120.4 . .
C19 C20 H20 120.4 . .
C22 C21 C20 121.3(6) . .
C22 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C21 C22 C23 119.7(6) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C24 C23 C22 120.9(6) . .
C24 C23 H23 119.5 . .
C22 C23 H23 119.5 . .
C23 C24 C19 119.4(6) . .
C23 C24 H24 120.3 . .
C19 C24 H24 120.3 . .
C102 C101 C114 129.8(6) . .
C102 C101 P2 108.0(4) . .
C114 C101 P2 121.9(4) . .
C101 C102 C103 124.7(6) . .
C101 C102 C107 114.6(5) . .
C103 C102 C107 120.4(5) . .
C102 C103 C104 113.4(5) . .
C102 C103 H10A 108.9 . .
C104 C103 H10A 108.9 . .
C102 C103 H10B 108.9 . .
C104 C103 H10B 108.9 . .
H10A C103 H10B 107.7 . .
C105 C104 C103 112.6(6) . .
C105 C104 H10C 109.1 . .
C103 C104 H10C 109.1 . .
C105 C104 H10D 109.1 . .
C103 C104 H10D 109.1 . .
H10C C104 H10D 107.8 . .
C104 C105 C106 110.7(6) . .
C104 C105 H10E 109.5 . .
C106 C105 H10E 109.5 . .
C104 C105 H10F 109.5 . .
C106 C105 H10F 109.5 . .
H10E C105 H10F 108.1 . .
C107 C106 C105 113.4(5) . .
C107 C106 H10G 108.9 . .
C105 C106 H10G 108.9 . .
C107 C106 H10H 108.9 . .
C105 C106 H10H 108.9 . .
H10G C106 H10H 107.7 . .
C108 C107 C106 127.1(6) 2_666 .
C108 C107 C102 114.5(5) 2_666 .
C106 C107 C102 118.4(5) . .
C107 C108 C109 128.7(5) 2_666 .
C107 C108 P2 109.0(4) 2_666 2_666
C109 C108 P2 121.8(4) . 2_666
N12 C109 C110 123.3(5) . .
N12 C109 C108 118.7(5) . .
C110 C109 C108 117.9(5) . .
C109 C110 C111 118.0(6) . .
C109 C110 H110 121.0 . .
C111 C110 H110 121.0 . .
C112 C111 C110 118.9(7) . .
C112 C111 H111 120.6 . .
C110 C111 H111 120.6 . .
C111 C112 C113 119.3(6) . .
C111 C112 H112 120.4 . .
C113 C112 H112 120.4 . .
N12 C113 C112 123.3(6) . .
N12 C113 H113 118.3 . .
C112 C113 H113 118.3 . .
N11 C114 C115 121.6(6) . .
N11 C114 C101 117.6(5) . .
C115 C114 C101 120.8(6) . .
C114 C115 C116 121.6(7) . .
C114 C115 H115 119.2 . .
C116 C115 H115 119.2 . .
C117 C116 C115 116.4(6) . .
C117 C116 H116 121.8 . .
C115 C116 H116 121.8 . .
C116 C117 C118 120.8(6) . .
C116 C117 H117 119.6 . .
C118 C117 H117 119.6 . .
N11 C118 C117 123.1(7) . .
N11 C118 H118 118.4 . .
C117 C118 H118 118.4 . .
C120 C119 C124 122.5(8) . .
C120 C119 P2 119.1(6) . .
C124 C119 P2 118.4(7) . .
C119 C120 C121 119.6(9) . .
C119 C120 H120 120.2 . .
C121 C120 H120 120.2 . .
C120 C121 C122 119.0(10) . .
C120 C121 H121 120.5 . .
C122 C121 H121 120.5 . .
C123 C122 C121 121.7(11) . .
C123 C122 H122 119.1 . .
C121 C122 H122 119.1 . .
C122 C123 C124 123.7(11) . .
C122 C123 H123 118.2 . .
C124 C123 H123 118.2 . .
C123 C124 C119 113.5(9) . .
C123 C124 H124 123.2 . .
C119 C124 H124 123.2 . .
C202 C201 C214 125.4(5) . .
C202 C201 P3 110.0(4) . .
C214 C201 P3 124.7(4) . .
C201 C202 C203 127.2(6) . .
C201 C202 C207 113.7(5) . .
C203 C202 C207 118.8(5) . .
C204 C203 C202 115.1(6) . .
C204 C203 H20A 108.5 . .
C202 C203 H20A 108.5 . .
C204 C203 H20B 108.5 . .
C202 C203 H20B 108.5 . .
H20A C203 H20B 107.5 . .
C203 C204 C205 109.8(6) . .
C203 C204 H20C 109.7 . .
C205 C204 H20C 109.7 . .
C203 C204 H20D 109.7 . .
C205 C204 H20D 109.7 . .
H20C C204 H20D 108.2 . .
C206 C205 C204 108.5(5) . .
C206 C205 H20E 110.0 . .
C204 C205 H20E 110.0 . .
C206 C205 H20F 110.0 . .
C204 C205 H20F 110.0 . .
H20E C205 H20F 108.4 . .
C207 C206 C205 113.8(5) . .
C207 C206 H20G 108.8 . .
C205 C206 H20G 108.8 . .
C207 C206 H20H 108.8 . .
C205 C206 H20H 108.8 . .
H20G C206 H20H 107.7 . .
C208 C207 C206 128.2(5) . .
C208 C207 C202 113.4(5) . .
C206 C207 C202 118.3(5) . .
C207 C208 C209 125.9(5) . .
C207 C208 P3 109.5(4) . .
C209 C208 P3 124.1(4) . .
N22 C209 C210 122.1(5) . .
N22 C209 C208 117.2(5) . .
C210 C209 C208 120.6(5) . .
C209 C210 C211 119.8(6) . .
C209 C210 H210 120.1 . .
C211 C210 H210 120.1 . .
C212 C211 C210 118.6(6) . .
C212 C211 H211 120.7 . .
C210 C211 H211 120.7 . .
C213 C212 C211 118.4(6) . .
C213 C212 H212 120.8 . .
C211 C212 H212 120.8 . .
N22 C213 C212 124.5(6) . .
N22 C213 H213 117.8 . .
C212 C213 H213 117.8 . .
N21 C214 C215 121.6(5) . .
N21 C214 C201 116.6(5) . .
C215 C214 C201 121.8(5) . .
C216 C215 C214 119.5(6) . .
C216 C215 H215 120.3 . .
C214 C215 H215 120.3 . .
C217 C216 C215 120.2(7) . .
C217 C216 H216 119.9 . .
C215 C216 H216 119.9 . .
C216 C217 C218 119.3(6) . .
C216 C217 H217 120.3 . .
C218 C217 H217 120.3 . .
N21 C218 C217 122.7(6) . .
N21 C218 H218 118.7 . .
C217 C218 H218 118.7 . .
C220 C219 C224 120.8(6) . .
C220 C219 P3 118.0(5) . .
C224 C219 P3 121.2(5) . .
C219 C220 C221 120.3(7) . .
C219 C220 H220 119.9 . .
C221 C220 H220 119.9 . .
C222 C221 C220 119.1(7) . .
C222 C221 H221 120.4 . .
C220 C221 H221 120.4 . .
C223 C222 C221 120.7(7) . .
C223 C222 H222 119.7 . .
C221 C222 H222 119.7 . .
C222 C223 C224 120.5(7) . .
C222 C223 H223 119.7 . .
C224 C223 H223 119.7 . .
C219 C224 C223 118.5(7) . .
C219 C224 H224 120.7 . .
C223 C224 H224 120.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.004(5) .
Cu1 N22 2.027(5) .
Cu1 S3 2.3440(17) .
Cu1 S1 2.4261(17) .
Cu2 N11 1.993(5) .
Cu2 N2 2.023(5) .
Cu2 S1 2.3302(19) .
Cu2 S2 2.4217(18) .
Cu3 N21 2.009(5) .
Cu3 N12 2.025(5) .
Cu3 S2 2.3150(17) 2_666
Cu3 S3 2.4246(18) .
P1 C19 1.783(6) .
P1 C8 1.814(6) .
P1 C1 1.821(6) .
P1 S1 1.990(2) .
P2 C119 1.788(7) .
P2 C108 1.800(6) 2_666
P2 C101 1.815(6) .
P2 S2 1.983(2) .
P3 C208 1.792(5) .
P3 C201 1.797(6) .
P3 C219 1.811(6) .
P3 S3 1.999(2) .
S2 Cu3 2.3150(17) 2_666
N1 C14 1.359(7) .
N1 C18 1.358(8) .
N2 C13 1.338(8) .
N2 C9 1.354(7) .
N11 C118 1.355(7) .
N11 C114 1.369(7) .
N12 C109 1.329(7) .
N12 C113 1.369(7) .
N21 C218 1.352(7) .
N21 C214 1.375(7) .
N22 C213 1.348(7) .
N22 C209 1.356(7) .
C1 C2 1.349(8) .
C1 C14 1.482(9) .
C2 C7 1.471(9) .
C2 C3 1.534(9) .
C3 C4 1.513(10) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.555(11) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.507(9) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.512(8) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.339(8) .
C8 C9 1.467(9) .
C9 C10 1.389(8) .
C10 C11 1.402(9) .
C10 H10 0.9500 .
C11 C12 1.371(9) .
C11 H11 0.9500 .
C12 C13 1.383(9) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 C15 1.375(9) .
C15 C16 1.385(9) .
C15 H15 0.9500 .
C16 C17 1.375(9) .
C16 H16 0.9500 .
C17 C18 1.380(9) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C24 1.403(8) .
C19 C20 1.421(8) .
C20 C21 1.387(8) .
C20 H20 0.9500 .
C21 C22 1.362(9) .
C21 H21 0.9500 .
C22 C23 1.401(9) .
C22 H22 0.9500 .
C23 C24 1.380(8) .
C23 H23 0.9500 .
C24 H24 0.9500 .
C101 C102 1.347(8) .
C101 C114 1.465(8) .
C102 C103 1.513(8) .
C102 C107 1.520(8) .
C103 C104 1.555(10) .
C103 H10A 0.9900 .
C103 H10B 0.9900 .
C104 C105 1.488(9) .
C104 H10C 0.9900 .
C104 H10D 0.9900 .
C105 C106 1.506(8) .
C105 H10E 0.9900 .
C105 H10F 0.9900 .
C106 C107 1.505(8) .
C106 H10G 0.9900 .
C106 H10H 0.9900 .
C107 C108 1.337(8) 2_666
C108 C107 1.337(8) 2_666
C108 C109 1.487(7) .
C108 P2 1.800(6) 2_666
C109 C110 1.391(8) .
C110 C111 1.417(8) .
C110 H110 0.9500 .
C111 C112 1.363(9) .
C111 H111 0.9500 .
C112 C113 1.371(9) .
C112 H112 0.9500 .
C113 H113 0.9500 .
C114 C115 1.376(8) .
C115 C116 1.398(9) .
C115 H115 0.9500 .
C116 C117 1.360(10) .
C116 H116 0.9500 .
C117 C118 1.388(9) .
C117 H117 0.9500 .
C118 H118 0.9500 .
C119 C120 1.383(10) .
C119 C124 1.414(10) .
C120 C121 1.410(10) .
C120 H120 0.9500 .
C121 C122 1.369(13) .
C121 H121 0.9500 .
C122 C123 1.310(12) .
C122 H122 0.9500 .
C123 C124 1.455(12) .
C123 H123 0.9500 .
C124 H124 0.9500 .
C201 C202 1.341(7) .
C201 C214 1.488(8) .
C202 C203 1.504(8) .
C202 C207 1.528(8) .
C203 C204 1.502(8) .
C203 H20A 0.9900 .
C203 H20B 0.9900 .
C204 C205 1.540(9) .
C204 H20C 0.9900 .
C204 H20D 0.9900 .
C205 C206 1.516(8) .
C205 H20E 0.9900 .
C205 H20F 0.9900 .
C206 C207 1.484(7) .
C206 H20G 0.9900 .
C206 H20H 0.9900 .
C207 C208 1.360(8) .
C208 C209 1.480(7) .
C209 C210 1.372(8) .
C210 C211 1.388(8) .
C210 H210 0.9500 .
C211 C212 1.372(9) .
C211 H211 0.9500 .
C212 C213 1.367(8) .
C212 H212 0.9500 .
C213 H213 0.9500 .
C214 C215 1.381(8) .
C215 C216 1.363(8) .
C215 H215 0.9500 .
C216 C217 1.342(9) .
C216 H216 0.9500 .
C217 C218 1.384(9) .
C217 H217 0.9500 .
C218 H218 0.9500 .
C219 C220 1.365(8) .
C219 C224 1.368(8) .
C220 C221 1.392(9) .
C220 H220 0.9500 .
C221 C222 1.378(10) .
C221 H221 0.9500 .
C222 C223 1.348(10) .
C222 H222 0.9500 .
C223 C224 1.412(9) .
C223 H223 0.9500 .
C224 H224 0.9500 .
