#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:50:16 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180198 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/94/7109444.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_7109444
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         'C148 H126 Cl0 Cu6 F12 N12 O12 P6 S10'
_chemical_formula_sum            'C148 H126 Cl0 Cu6 F12 N12 O12 P6 S10'
_chemical_formula_weight         3380.27
_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                118.348(2)
_cell_angle_beta                 104.380(3)
_cell_angle_gamma                101.818(2)
_cell_formula_units_Z            1
_cell_length_a                   14.961(1)
_cell_length_b                   18.271(2)
_cell_length_c                   19.021(2)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      1.27
_cell_volume                     4102.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.1357
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23008
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.27
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1726
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         16408
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0657
_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)+(0.0948P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1908
_reflns_number_gt                10042
_reflns_number_total             16408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc42955e.txt
_cod_data_source_block           sq
_cod_original_cell_volume        4103(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109444
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 0.43653(5) 0.52864(4) 0.72532(4) 0.01962(17) Uani 1 1 d .
Cu2 Cu 0.43905(5) 0.25595(4) 0.52633(4) 0.01836(17) Uani 1 1 d .
P1 P 0.26475(10) 0.32359(8) 0.56190(9) 0.0146(3) Uani 1 1 d .
P2 P 0.41341(10) 0.77231(9) 0.58365(9) 0.0141(3) Uani 1 1 d .
P3 P 0.66225(10) 0.66519(8) 0.81413(9) 0.0147(3) Uani 1 1 d .
S1 S 0.41003(10) 0.38583(8) 0.59849(9) 0.0201(3) Uani 1 1 d .
S2 S 0.52409(10) 0.72786(9) 0.58264(9) 0.0185(3) Uani 1 1 d .
S3 S 0.54326(10) 0.62804(8) 0.71073(9) 0.0182(3) Uani 1 1 d .
S300 S 0.90490(10) 0.13104(9) 0.49082(10) 0.0221(3) Uani 1 1 d .
S400 S 0.97245(12) 0.81712(10) 0.10197(10) 0.0282(4) Uani 1 1 d .
N1 N 0.3007(3) 0.5352(3) 0.7052(3) 0.0208(10) Uani 1 1 d .
N2 N 0.3188(3) 0.1428(3) 0.4693(3) 0.0170(10) Uani 1 1 d .
N101 N 0.5664(3) 0.2649(3) 0.6027(3) 0.0228(11) Uani 1 1 d .
N102 N 0.4913(3) 0.8316(3) 0.7870(3) 0.0163(10) Uani 1 1 d .
N201 N 0.7246(3) 0.8333(3) 0.7819(3) 0.0196(10) Uani 1 1 d .
N202 N 0.5047(3) 0.5196(3) 0.8257(3) 0.0205(10) Uani 1 1 d .
C1 C 0.2215(4) 0.3769(3) 0.6465(4) 0.0186(12) Uani 1 1 d .
C2 C 0.1945(4) 0.3201(4) 0.6719(4) 0.0214(12) Uani 1 1 d .
C3 C 0.1608(5) 0.3420(4) 0.7453(4) 0.0312(15) Uani 1 1 d .
H3A H 0.1987 0.4047 0.7922 0.037 Uiso 1 1 calc R
H3B H 0.0911 0.3338 0.7247 0.037 Uiso 1 1 calc R
C4 C 0.1731(10) 0.2853(6) 0.7799(6) 0.090(4) Uani 1 1 d .
H4A H 0.2426 0.3096 0.8188 0.108 Uiso 1 1 calc R
H4B H 0.1342 0.2913 0.8148 0.108 Uiso 1 1 calc R
C5 C 0.1459(7) 0.1929(5) 0.7184(5) 0.058(2) Uani 1 1 d .
H5A H 0.0737 0.1657 0.6903 0.070 Uiso 1 1 calc R
H5B H 0.1672 0.1666 0.7502 0.070 Uiso 1 1 calc R
C6 C 0.1847(5) 0.1659(4) 0.6483(4) 0.0255(13) Uani 1 1 d .
H6A H 0.1377 0.1075 0.5977 0.031 Uiso 1 1 calc R
H6B H 0.2471 0.1595 0.6686 0.031 Uiso 1 1 calc R
C7 C 0.2023(4) 0.2310(3) 0.6204(3) 0.0166(11) Uani 1 1 d .
C8 C 0.2329(4) 0.2190(3) 0.5564(3) 0.0149(11) Uani 1 1 d .
C9 C 0.2381(4) 0.1362(3) 0.4892(3) 0.0154(11) Uani 1 1 d .
C10 C 0.1592(4) 0.0537(3) 0.4463(3) 0.0172(11) Uani 1 1 d .
H10 H 0.1038 0.0509 0.4603 0.021 Uiso 1 1 calc R
C11 C 0.1638(4) -0.0231(3) 0.3836(3) 0.0221(13) Uani 1 1 d .
H11 H 0.1116 -0.0781 0.3548 0.026 Uiso 1 1 calc R
C12 C 0.2471(4) -0.0180(4) 0.3633(4) 0.0200(12) Uani 1 1 d .
H12 H 0.2526 -0.0692 0.3220 0.024 Uiso 1 1 calc R
C13 C 0.3216(4) 0.0663(3) 0.4071(3) 0.0186(12) Uani 1 1 d .
H13 H 0.3767 0.0705 0.3928 0.022 Uiso 1 1 calc R
C14 C 0.2171(4) 0.4663(3) 0.6800(4) 0.0220(13) Uani 1 1 d .
C15 C 0.1292(5) 0.4778(4) 0.6819(4) 0.0359(16) Uani 1 1 d .
H15 H 0.0730 0.4295 0.6633 0.043 Uiso 1 1 calc R
C16 C 0.1256(6) 0.5640(4) 0.7122(5) 0.051(2) Uani 1 1 d .
H16 H 0.0679 0.5738 0.7161 0.061 Uiso 1 1 calc R
C17 C 0.2087(5) 0.6322(4) 0.7357(5) 0.0404(17) Uani 1 1 d .
H17 H 0.2079 0.6890 0.7535 0.049 Uiso 1 1 calc R
C18 C 0.2943(5) 0.6155(4) 0.7327(4) 0.0297(15) Uani 1 1 d .
H18 H 0.3511 0.6632 0.7509 0.036 Uiso 1 1 calc R
C19 C 0.1903(4) 0.3124(3) 0.4648(3) 0.0183(12) Uani 1 1 d .
C20 C 0.0886(4) 0.2916(4) 0.4412(4) 0.0274(14) Uani 1 1 d .
H20 H 0.0586 0.2812 0.4748 0.033 Uiso 1 1 calc R
C21 C 0.0313(5) 0.2861(5) 0.3684(4) 0.0365(16) Uani 1 1 d .
H21 H -0.0366 0.2731 0.3537 0.044 Uiso 1 1 calc R
C22 C 0.0749(5) 0.2998(4) 0.3173(4) 0.0371(17) Uani 1 1 d .
H22 H 0.0361 0.2959 0.2682 0.045 Uiso 1 1 calc R
C23 C 0.1750(6) 0.3191(4) 0.3386(4) 0.0358(17) Uani 1 1 d .
H23 H 0.2034 0.3277 0.3034 0.043 Uiso 1 1 calc R
C24 C 0.2348(5) 0.3262(4) 0.4125(4) 0.0229(13) Uani 1 1 d .
H24 H 0.3028 0.3397 0.4270 0.027 Uiso 1 1 calc R
C101 C 0.6029(4) 0.1778(4) 0.4783(4) 0.0171(11) Uani 1 1 d .
C102 C 0.5860(4) 0.0900(4) 0.4230(4) 0.0212(12) Uani 1 1 d .
C103 C 0.5790(5) 0.0215(4) 0.4458(5) 0.0301(15) Uani 1 1 d .
H10A H 0.6335 0.0478 0.5013 0.036 Uiso 1 1 calc R
H10B H 0.5173 0.0085 0.4536 0.036 Uiso 1 1 calc R
C104 C 0.5818(6) -0.0653(4) 0.3808(5) 0.048(2) Uani 1 1 d .
H10C H 0.5583 -0.1104 0.3923 0.058 Uiso 1 1 calc R
H10D H 0.6500 -0.0572 0.3867 0.058 Uiso 1 1 calc R
C105 C 0.5173(6) -0.0977(4) 0.2885(5) 0.050(2) Uani 1 1 d .
H10E H 0.5185 -0.1551 0.2482 0.060 Uiso 1 1 calc R
H10F H 0.4490 -0.1069 0.2828 0.060 Uiso 1 1 calc R
C106 C 0.5500(5) -0.0339(4) 0.2640(5) 0.0345(16) Uani 1 1 d .
H10G H 0.4998 -0.0536 0.2086 0.041 Uiso 1 1 calc R
H10H H 0.6114 -0.0356 0.2563 0.041 Uiso 1 1 calc R
C107 C 0.5669(4) 0.0617(3) 0.3307(4) 0.0177(12) Uani 1 1 d .
C108 C 0.4346(4) 0.8732(3) 0.6845(4) 0.0166(11) Uani 1 1 d .
C109 C 0.4397(4) 0.8754(3) 0.7633(3) 0.0162(11) Uani 1 1 d .
C110 C 0.3888(4) 0.9185(4) 0.8120(4) 0.0243(13) Uani 1 1 d .
H110 H 0.3531 0.9477 0.7953 0.029 Uiso 1 1 calc R
C111 C 0.3915(5) 0.9177(4) 0.8842(4) 0.0286(14) Uani 1 1 d .
H111 H 0.3588 0.9475 0.9172 0.034 Uiso 1 1 calc R
C112 C 0.4422(4) 0.8732(4) 0.9079(4) 0.0252(13) Uani 1 1 d .
H112 H 0.4440 0.8713 0.9562 0.030 Uiso 1 1 calc R
C113 C 0.4908(4) 0.8310(4) 0.8571(4) 0.0195(12) Uani 1 1 d .
H113 H 0.5251 0.8003 0.8727 0.023 Uiso 1 1 calc R
C114 C 0.6289(4) 0.2264(4) 0.5734(4) 0.0217(12) Uani 1 1 d .
C115 C 0.7150(5) 0.2321(5) 0.6282(4) 0.0356(16) Uani 1 1 d .
H115 H 0.7568 0.2059 0.6058 0.043 Uiso 1 1 calc R
C116 C 0.7375(5) 0.2782(5) 0.7180(4) 0.0462(19) Uani 1 1 d .
H116 H 0.7938 0.2820 0.7562 0.055 Uiso 1 1 calc R
C117 C 0.6737(6) 0.3180(6) 0.7484(5) 0.047(2) Uani 1 1 d .
H117 H 0.6870 0.3497 0.8076 0.056 Uiso 1 1 calc R
C118 C 0.5901(5) 0.3098(4) 0.6893(4) 0.0316(15) Uani 1 1 d .
H118 H 0.5480 0.3367 0.7104 0.038 Uiso 1 1 calc R
C119 C 0.2972(4) 0.6866(3) 0.5491(4) 0.0183(12) Uani 1 1 d .
C120 C 0.2958(4) 0.6067(4) 0.5444(3) 0.0220(13) Uani 1 1 d .
H120 H 0.3546 0.5981 0.5612 0.026 Uiso 1 1 calc R
C122 C 0.1172(5) 0.5527(4) 0.4886(4) 0.0338(15) Uani 1 1 d .
H122 H 0.0565 0.5077 0.4679 0.041 Uiso 1 1 calc R
C123 C 0.1189(5) 0.6310(4) 0.4936(5) 0.0378(17) Uani 1 1 d .
H123 H 0.0592 0.6381 0.4762 0.045 Uiso 1 1 calc R
C124 C 0.2092(4) 0.6994(4) 0.5247(4) 0.0264(14) Uani 1 1 d .
H124 H 0.2104 0.7525 0.5290 0.032 Uiso 1 1 calc R
C201 C 0.7345(4) 0.7841(3) 0.8801(4) 0.0183(12) Uani 1 1 d .
C202 C 0.7336(4) 0.8185(3) 0.9605(3) 0.0185(12) Uani 1 1 d .
C203 C 0.7728(5) 0.9175(4) 1.0303(4) 0.0319(15) Uani 1 1 d .
H20A H 0.7298 0.9438 1.0119 0.038 Uiso 1 1 calc R
H20B H 0.8386 0.9458 1.0355 0.038 Uiso 1 1 calc R
C204 C 0.7796(5) 0.9389(4) 1.1191(4) 0.0306(15) Uani 1 1 d .
H20C H 0.7875 1.0010 1.1556 0.037 Uiso 1 1 calc R
H20D H 0.8376 0.9312 1.1466 0.037 Uiso 1 1 calc R
C205 C 0.6860(5) 0.8774(4) 1.1110(4) 0.0324(15) Uani 1 1 d .
H20E H 0.6273 0.8812 1.0793 0.039 Uiso 1 1 calc R
H20F H 0.6879 0.8963 1.1686 0.039 Uiso 1 1 calc R
C206 C 0.6806(4) 0.7800(4) 1.0625(4) 0.0261(13) Uani 1 1 d .
H20G H 0.7371 0.7757 1.0964 0.031 Uiso 1 1 calc R
H20H H 0.6201 0.7404 1.0555 0.031 Uiso 1 1 calc R
C207 C 0.6815(4) 0.7510(4) 0.9738(3) 0.0180(12) Uani 1 1 d .
C208 C 0.6379(4) 0.6655(3) 0.9022(3) 0.0171(11) Uani 1 1 d .
C209 C 0.5906(4) 0.5838(3) 0.8970(3) 0.0182(12) Uani 1 1 d .
C210 C 0.6347(4) 0.5700(4) 0.9608(4) 0.0217(12) Uani 1 1 d .
H210 H 0.6940 0.6136 1.0081 0.026 Uiso 1 1 calc R
C211 C 0.5898(5) 0.4906(4) 0.9534(4) 0.0268(14) Uani 1 1 d .
H211 H 0.6186 0.4799 0.9952 0.032 Uiso 1 1 calc R
C212 C 0.5023(5) 0.4287(4) 0.8833(4) 0.0309(15) Uani 1 1 d .
H212 H 0.4697 0.3760 0.8780 0.037 Uiso 1 1 calc R
C213 C 0.4627(4) 0.4438(4) 0.8217(4) 0.0242(13) Uani 1 1 d .
H213 H 0.4036 0.3999 0.7742 0.029 Uiso 1 1 calc R
C214 C 0.7836(4) 0.8341(3) 0.8480(3) 0.0183(12) Uani 1 1 d .
C215 C 0.8865(4) 0.8785(4) 0.8855(4) 0.0253(13) Uani 1 1 d .
H215 H 0.9260 0.8762 0.9301 0.030 Uiso 1 1 calc R
C216 C 0.9296(4) 0.9262(4) 0.8556(4) 0.0336(16) Uani 1 1 d .
H216 H 0.9982 0.9578 0.8807 0.040 Uiso 1 1 calc R
C217 C 0.8678(4) 0.9258(4) 0.7871(4) 0.0296(14) Uani 1 1 d .
H217 H 0.8944 0.9570 0.7655 0.036 Uiso 1 1 calc R
C218 C 0.7685(4) 0.8794(4) 0.7525(4) 0.0238(13) Uani 1 1 d .
H218 H 0.7281 0.8789 0.7063 0.029 Uiso 1 1 calc R
C219 C 0.7394(4) 0.6016(3) 0.7852(3) 0.0185(12) Uani 1 1 d .
C220 C 0.7039(5) 0.5219(4) 0.7045(4) 0.0260(13) Uani 1 1 d .
H220 H 0.6394 0.4997 0.6639 0.031 Uiso 1 1 calc R
C221 C 0.7671(5) 0.4752(4) 0.6853(4) 0.0321(15) Uani 1 1 d .
H221 H 0.7440 0.4209 0.6318 0.039 Uiso 1 1 calc R
C222 C 0.8632(5) 0.5090(4) 0.7448(4) 0.0350(16) Uani 1 1 d .
H222 H 0.9043 0.4772 0.7313 0.042 Uiso 1 1 calc R
C223 C 0.8987(5) 0.5889(4) 0.8238(4) 0.0358(16) Uani 1 1 d .
H223 H 0.9640 0.6115 0.8633 0.043 Uiso 1 1 calc R
C224 C 0.8373(4) 0.6369(4) 0.8451(4) 0.0265(14) Uani 1 1 d .
H224 H 0.8613 0.6914 0.8986 0.032 Uiso 1 1 calc R
C300 C 0.8793(4) 0.0832(4) 0.3761(4) 0.0264(14) Uani 1 1 d .
C400 C 1.0717(6) 0.7777(5) 0.1181(5) 0.049(2) Uani 1 1 d .
Cu3 Cu 0.57459(5) 0.77179(4) 0.72819(4) 0.01880(17) Uani 1 1 d .
O300 O 0.9541(3) 0.0784(3) 0.5089(3) 0.0322(10) Uani 1 1 d .
O301 O 0.9664(3) 0.2239(3) 0.5334(3) 0.0302(10) Uani 1 1 d .
O302 O 0.8061(3) 0.1159(3) 0.4903(3) 0.0335(11) Uani 1 1 d .
O400 O 0.9855(3) 0.8445(3) 0.0448(3) 0.0379(11) Uani 1 1 d .
O401 O 0.9920(3) 0.8879(3) 0.1889(3) 0.0374(11) Uani 1 1 d .
O402 O 0.8835(3) 0.7384(3) 0.0617(3) 0.0423(12) Uani 1 1 d .
F300 F 0.8173(3) -0.0027(2) 0.3266(3) 0.0449(10) Uani 1 1 d .
F301 F 0.8355(3) 0.1264(3) 0.3463(2) 0.0411(9) Uani 1 1 d .
F302 F 0.9615(3) 0.0870(2) 0.3601(2) 0.0384(9) Uani 1 1 d .
F400 F 1.0714(4) 0.7503(4) 0.1721(4) 0.0774(16) Uani 1 1 d .
F401 F 1.0639(4) 0.7084(3) 0.0420(3) 0.0721(15) Uani 1 1 d .
F402 F 1.1615(3) 0.8420(4) 0.1527(3) 0.0697(15) Uani 1 1 d .
C121 C 0.2033(5) 0.5411(4) 0.5136(4) 0.0298(15) Uani 1 1 d .
H121 H 0.2007 0.4882 0.5102 0.036 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'
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'
Cl Cl 0.1484 0.1585 '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'
F F 0.0171 0.0103 '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 N202 119.27(19) . .
N1 Cu1 S3 113.19(14) . .
N202 Cu1 S3 113.43(14) . .
N1 Cu1 S1 104.83(13) . .
N202 Cu1 S1 102.57(13) . .
S3 Cu1 S1 100.53(6) . .
N101 Cu2 N2 116.38(19) . .
N101 Cu2 S1 110.09(14) . .
N2 Cu2 S1 113.53(13) . .
N101 Cu2 S2 105.72(13) . 2_666
N2 Cu2 S2 110.20(13) . 2_666
S1 Cu2 S2 99.27(6) . 2_666
C19 P1 C1 109.9(3) . .
C19 P1 C8 113.0(2) . .
C1 P1 C8 93.4(2) . .
C19 P1 S1 111.9(2) . .
C1 P1 S1 113.07(18) . .
C8 P1 S1 114.31(18) . .
C101 P2 C119 110.2(3) 2_666 .
C101 P2 C108 93.7(3) 2_666 .
C119 P2 C108 109.0(2) . .
C101 P2 S2 113.60(17) 2_666 .
C119 P2 S2 112.26(19) . .
C108 P2 S2 116.60(19) . .
C208 P3 C201 93.3(3) . .
C208 P3 C219 108.8(3) . .
C201 P3 C219 111.2(3) . .
C208 P3 S3 116.26(18) . .
C201 P3 S3 113.04(19) . .
C219 P3 S3 112.67(19) . .
P1 S1 Cu2 95.43(7) . .
P1 S1 Cu1 98.52(7) . .
Cu2 S1 Cu1 154.79(8) . .
P2 S2 Cu3 94.18(7) . .
P2 S2 Cu2 99.19(7) . 2_666
Cu3 S2 Cu2 148.77(7) . 2_666
P3 S3 Cu1 94.69(7) . .
P3 S3 Cu3 98.21(6) . .
Cu1 S3 Cu3 140.72(7) . .
O300 S300 O301 115.4(3) . .
O300 S300 O302 115.9(3) . .
O301 S300 O302 114.4(3) . .
O300 S300 C300 102.3(3) . .
O301 S300 C300 104.1(3) . .
O302 S300 C300 102.0(3) . .
O400 S400 O401 115.9(3) . .
O400 S400 O402 113.8(3) . .
O401 S400 O402 114.9(3) . .
O400 S400 C400 103.1(3) . .
O401 S400 C400 103.3(3) . .
O402 S400 C400 103.4(3) . .
C18 N1 C14 117.1(5) . .
C18 N1 Cu1 118.2(4) . .
C14 N1 Cu1 123.5(4) . .
C9 N2 C13 117.6(4) . .
C9 N2 Cu2 126.2(4) . .
C13 N2 Cu2 116.1(4) . .
C118 N101 C114 117.2(5) . .
C118 N101 Cu2 117.9(4) . .
C114 N101 Cu2 124.8(4) . .
C113 N102 C109 117.9(5) . .
C113 N102 Cu3 116.7(4) . .
C109 N102 Cu3 125.3(4) . .
C214 N201 C218 117.7(5) . .
C214 N201 Cu3 122.9(4) . .
C218 N201 Cu3 119.3(4) . .
C213 N202 C209 117.2(5) . .
C213 N202 Cu1 117.7(4) . .
C209 N202 Cu1 125.1(4) . .
C2 C1 C14 127.7(5) . .
C2 C1 P1 108.5(4) . .
C14 C1 P1 123.9(4) . .
C1 C2 C7 114.1(5) . .
C1 C2 C3 125.1(5) . .
C7 C2 C3 120.8(5) . .
C4 C3 C2 112.8(6) . .
C5 C4 C3 117.1(8) . .
C4 C5 C6 118.5(7) . .
C5 C6 C7 114.8(5) . .
C8 C7 C2 115.4(5) . .
C8 C7 C6 125.3(5) . .
C2 C7 C6 119.0(5) . .
C7 C8 C9 128.2(5) . .
C7 C8 P1 108.2(4) . .
C9 C8 P1 123.5(4) . .
N2 C9 C10 121.5(5) . .
N2 C9 C8 118.7(4) . .
C10 C9 C8 119.8(5) . .
C11 C10 C9 119.8(5) . .
C10 C11 C12 119.6(5) . .
C13 C12 C11 117.5(5) . .
N2 C13 C12 123.9(5) . .
N1 C14 C15 122.1(5) . .
N1 C14 C1 117.9(5) . .
C15 C14 C1 120.0(5) . .
C14 C15 C16 119.3(6) . .
C17 C16 C15 118.4(6) . .
C16 C17 C18 118.8(6) . .
N1 C18 C17 124.3(6) . .
C20 C19 C24 119.4(5) . .
C20 C19 P1 120.2(4) . .
C24 C19 P1 120.5(4) . .
C21 C20 C19 120.6(6) . .
C20 C21 C22 120.1(6) . .
C23 C22 C21 120.5(6) . .
C22 C23 C24 120.6(6) . .
C23 C24 C19 118.9(6) . .
C102 C101 C114 127.1(5) . .
C102 C101 P2 108.4(4) . 2_666
C114 C101 P2 124.4(4) . 2_666
C101 C102 C103 125.6(5) . .
C101 C102 C107 114.6(5) . .
C103 C102 C107 119.7(5) . .
C104 C103 C102 115.8(6) . .
C103 C104 C105 110.9(6) . .
C106 C105 C104 113.2(6) . .
C105 C106 C107 113.4(6) . .
C108 C107 C102 114.8(5) 2_666 .
C108 C107 C106 125.9(5) 2_666 .
C102 C107 C106 119.2(5) . .
C107 C108 C109 128.5(5) 2_666 .
C107 C108 P2 108.2(4) 2_666 .
C109 C108 P2 122.9(4) . .
N102 C109 C110 120.1(5) . .
N102 C109 C108 119.2(5) . .
C110 C109 C108 120.6(5) . .
C111 C110 C109 120.2(5) . .
C112 C111 C110 120.1(6) . .
C111 C112 C113 117.5(6) . .
N102 C113 C112 124.1(5) . .
N101 C114 C115 123.1(5) . .
N101 C114 C101 116.9(5) . .
C115 C114 C101 120.0(5) . .
C114 C115 C116 118.7(6) . .
C117 C116 C115 118.4(6) . .
C118 C117 C116 119.0(6) . .
N101 C118 C117 123.5(6) . .
C124 C119 C120 120.8(5) . .
C124 C119 P2 118.6(4) . .
C120 C119 P2 120.5(4) . .
C121 C120 C119 117.9(5) . .
C121 C122 C123 120.5(6) . .
C122 C123 C124 120.6(6) . .
C119 C124 C123 118.6(5) . .
C202 C201 C214 127.3(5) . .
C202 C201 P3 108.6(4) . .
C214 C201 P3 124.1(4) . .
C201 C202 C207 114.7(5) . .
C201 C202 C203 124.6(5) . .
C207 C202 C203 120.5(5) . .
C202 C203 C204 114.5(5) . .
C203 C204 C205 110.7(5) . .
C204 C205 C206 109.3(5) . .
C207 C206 C205 110.3(5) . .
C208 C207 C202 114.8(5) . .
C208 C207 C206 125.3(5) . .
C202 C207 C206 119.9(5) . .
C207 C208 C209 127.6(5) . .
C207 C208 P3 108.5(4) . .
C209 C208 P3 123.4(4) . .
N202 C209 C210 121.2(5) . .
N202 C209 C208 118.2(5) . .
C210 C209 C208 120.5(5) . .
C209 C210 C211 119.7(5) . .
C212 C211 C210 118.2(6) . .
C213 C212 C211 120.3(6) . .
C212 C213 N202 123.3(5) . .
N201 C214 C215 122.1(5) . .
N201 C214 C201 117.2(5) . .
C215 C214 C201 120.7(5) . .
C216 C215 C214 119.3(6) . .
C215 C216 C217 118.4(5) . .
C218 C217 C216 119.1(6) . .
C217 C218 N201 123.4(6) . .
C220 C219 C224 120.9(5) . .
C220 C219 P3 121.0(5) . .
C224 C219 P3 118.1(4) . .
C219 C220 C221 118.6(6) . .
C222 C221 C220 120.6(6) . .
C223 C222 C221 120.6(6) . .
C222 C223 C224 120.2(6) . .
C219 C224 C223 119.0(5) . .
F300 C300 F302 107.4(5) . .
F300 C300 F301 106.5(5) . .
F302 C300 F301 106.5(5) . .
F300 C300 S300 111.4(4) . .
F302 C300 S300 112.8(4) . .
F301 C300 S300 111.9(4) . .
F400 C400 F402 107.4(6) . .
F400 C400 F401 108.0(7) . .
F402 C400 F401 106.5(6) . .
F400 C400 S400 111.1(5) . .
F402 C400 S400 112.0(6) . .
F401 C400 S400 111.7(5) . .
N201 Cu3 N102 120.53(18) . .
N201 Cu3 S2 105.70(14) . .
N102 Cu3 S2 113.03(13) . .
N201 Cu3 S3 105.15(13) . .
N102 Cu3 S3 109.53(13) . .
S2 Cu3 S3 100.88(5) . .
C122 C121 C120 121.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.012(5) .
Cu1 N202 2.028(5) .
Cu1 S3 2.3315(15) .
Cu1 S1 2.4307(15) .
Cu2 N101 2.010(5) .
Cu2 N2 2.016(4) .
Cu2 S1 2.3084(16) .
Cu2 S2 2.4022(16) 2_666
P1 C19 1.794(6) .
P1 C1 1.801(5) .
P1 C8 1.817(5) .
P1 S1 1.997(2) .
P2 C101 1.801(6) 2_666
P2 C119 1.802(5) .
P2 C108 1.811(5) .
P2 S2 1.988(2) .
P3 C208 1.798(6) .
P3 C201 1.799(5) .
P3 C219 1.801(6) .
P3 S3 1.999(2) .
S2 Cu3 2.3414(17) .
S2 Cu2 2.4023(16) 2_666
S3 Cu3 2.4121(16) .
S300 O300 1.436(4) .
S300 O301 1.438(4) .
S300 O302 1.443(4) .
S300 C300 1.818(6) .
S400 O400 1.433(5) .
S400 O401 1.437(5) .
S400 O402 1.445(4) .
S400 C400 1.799(8) .
N1 C18 1.337(7) .
N1 C14 1.365(7) .
N2 C9 1.351(7) .
N2 C13 1.354(6) .
N101 C118 1.348(7) .
N101 C114 1.355(7) .
N102 C113 1.342(7) .
N102 C109 1.364(7) .
N102 Cu3 2.021(4) .
N201 C214 1.338(7) .
N201 C218 1.361(7) .
N201 Cu3 2.020(5) .
N202 C213 1.358(7) .
N202 C209 1.368(7) .
C1 C2 1.369(8) .
C1 C14 1.468(7) .
C2 C7 1.499(8) .
C2 C3 1.505(8) .
C3 C4 1.485(11) .
C4 C5 1.412(11) .
C5 C6 1.495(9) .
C6 C7 1.519(8) .
C7 C8 1.342(7) .
C8 C9 1.481(7) .
C9 C10 1.398(7) .
C10 C11 1.374(7) .
C11 C12 1.391(8) .
C12 C13 1.387(7) .
C14 C15 1.380(8) .
C15 C16 1.415(9) .
C16 C17 1.364(9) .
C17 C18 1.386(9) .
C19 C20 1.388(8) .
C19 C24 1.412(8) .
C20 C21 1.380(9) .
C21 C22 1.383(9) .
C22 C23 1.370(10) .
C23 C24 1.397(9) .
C101 C102 1.358(8) .
C101 C114 1.482(8) .
C101 P2 1.801(6) 2_666
C102 C103 1.501(8) .
C102 C107 1.502(8) .
C103 C104 1.496(9) .
C104 C105 1.516(11) .
C105 C106 1.486(9) .
C106 C107 1.510(8) .
C107 C108 1.354(7) 2_666
C108 C107 1.354(7) 2_666
C108 C109 1.464(8) .
C109 C110 1.400(8) .
C110 C111 1.371(8) .
C111 C112 1.367(9) .
C112 C113 1.388(8) .
C114 C115 1.388(8) .
C115 C116 1.404(9) .
C116 C117 1.391(10) .
C117 C118 1.384(9) .
C119 C124 1.390(8) .
C119 C120 1.415(8) .
C120 C121 1.395(8) .
C122 C121 1.354(9) .
C122 C123 1.382(9) .
C123 C124 1.396(8) .
C201 C202 1.355(8) .
C201 C214 1.490(8) .
C202 C207 1.480(8) .
C202 C203 1.509(7) .
C203 C204 1.512(9) .
C204 C205 1.527(9) .
C205 C206 1.540(8) .
C206 C207 1.513(8) .
C207 C208 1.358(7) .
C208 C209 1.461(7) .
C209 C210 1.390(8) .
C210 C211 1.392(8) .
C211 C212 1.366(9) .
C212 C213 1.352(9) .
C214 C215 1.390(8) .
C215 C216 1.386(9) .
C216 C217 1.394(9) .
C217 C218 1.351(8) .
C219 C220 1.384(7) .
C219 C224 1.396(8) .
C220 C221 1.401(8) .
C221 C222 1.376(9) .
C222 C223 1.369(9) .
C223 C224 1.397(8) .
C300 F300 1.334(6) .
C300 F302 1.335(7) .
C300 F301 1.351(7) .
C400 F400 1.339(9) .
C400 F402 1.341(9) .
C400 F401 1.352(9) .
