#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/15/4111547.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_4111547
loop_
_publ_author_name
'Zhong Mao'
'Jie-Sheng Huang'
'Chi-Ming Che'
'Nianyong Zhu'
'Sarana Ka-Yan Leung'
'Zhong-Yuan Zhou'
_publ_section_title
;
 Unexpected Reactivities of Cu2(diphosphine)2 Complexes in Alcohol:
 Isolation, X-ray Crystal Structure, and Photoluminescent Properties of a
 Remarkably Stable [Cu3(diphosphine)3(μ3-H)]2+ Hydride Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4562
_journal_page_last               4563
_journal_paper_doi               10.1021/ja042335c
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C52 H96 Cu2 F6 O3.50 P5'
_chemical_formula_sum            'C52 H96 Cu2 F6 O3.5 P5'
_chemical_formula_weight         1173.22
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 95.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.707(5)
_cell_length_b                   13.807(3)
_cell_length_c                   35.500(7)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     12053(4)
_computing_cell_refinement       Scalepack
_computing_data_collection       Marcontrol
_computing_data_reduction        Denzo
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.710
_diffrn_measured_fraction_theta_max 0.710
_diffrn_measurement_device_type  'Marresearch Imaging Plate mar300'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            37448
_diffrn_reflns_theta_full        25.53
_diffrn_reflns_theta_max         25.53
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_description       prism
_exptl_crystal_F_000             4984
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1232
_refine_ls_number_reflns         15982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0896P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1738
_reflns_number_gt                8457
_reflns_number_total             15982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja042335csi20041220_101552.cif
_cod_data_source_block           complex_2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C52 H96 Cu2 F6 O3.50 P5'
_cod_database_code               4111547
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Cu1 Cu 0.18191(2) 0.76738(5) 0.09622(2) 0.0558(2) Uani 1 1 d .
Cu2 Cu 0.10181(2) 0.76750(5) 0.14444(2) 0.0556(2) Uani 1 1 d .
Cu3 Cu 0.60099(2) 0.92898(5) 0.13472(2) 0.0564(2) Uani 1 1 d .
Cu4 Cu 0.69177(2) 0.93353(5) 0.09748(2) 0.0568(2) Uani 1 1 d .
P1 P 0.22616(5) 0.89217(11) 0.12620(5) 0.0555(4) Uani 1 1 d .
P2 P 0.11946(5) 0.91808(11) 0.16437(6) 0.0565(4) Uani 1 1 d .
P3 P 0.18072(5) 0.60453(10) 0.09182(5) 0.0515(4) Uani 1 1 d .
P4 P 0.10750(5) 0.61021(10) 0.15833(5) 0.0485(4) Uani 1 1 d .
P5 P 0.60250(5) 1.08750(11) 0.14696(5) 0.0512(4) Uani 1 1 d .
P6 P 0.68165(5) 1.09221(11) 0.08463(5) 0.0524(4) Uani 1 1 d .
P7 P 0.61998(6) 0.78655(11) 0.16276(6) 0.0601(5) Uani 1 1 d .
P8 P 0.73318(5) 0.81417(11) 0.13241(5) 0.0555(4) Uani 1 1 d .
P10 P 0.73317(11) 0.37780(17) 0.19349(9) 0.1086(8) Uani 1 1 d .
O1 O 0.12263(18) 0.8282(3) 0.05816(15) 0.0824(14) Uani 1 1 d .
O2 O 0.05828(16) 0.7673(3) 0.08986(15) 0.0771(13) Uani 1 1 d .
O3 O 0.0509(7) 0.8684(13) 0.0098(6) 0.200(7) Uiso 0.50 1 d P
O4 O 0.56599(18) 0.9086(3) 0.07909(16) 0.0812(14) Uani 1 1 d .
O5 O 0.64104(17) 0.8499(3) 0.05929(15) 0.0869(15) Uani 1 1 d .
O6 O 0.5925(4) 0.7677(8) 0.0012(3) 0.249(5) Uani 1 1 d .
H6 H 0.5709 0.7468 -0.0159 0.374 Uiso 1 1 calc R
C1 C 0.2303(2) 0.9998(4) 0.0958(2) 0.070(2) Uani 1 1 d .
H1 H 0.1936 1.0273 0.0938 0.084 Uiso 1 1 calc R
C2 C 0.2406(3) 0.9785(5) 0.0568(2) 0.086(2) Uani 1 1 d .
H2A H 0.2159 0.9284 0.0466 0.104 Uiso 1 1 calc R
H2B H 0.2775 0.9546 0.0563 0.104 Uiso 1 1 calc R
C3 C 0.2329(4) 1.0713(6) 0.0314(2) 0.118(3) Uani 1 1 d .
H3A H 0.2419 1.0572 0.0060 0.141 Uiso 1 1 calc R
H3B H 0.1953 1.0927 0.0299 0.141 Uiso 1 1 calc R
C4 C 0.2711(4) 1.1518(6) 0.0496(3) 0.124(3) Uani 1 1 d .
H4A H 0.3086 1.1316 0.0491 0.149 Uiso 1 1 calc R
H4B H 0.2659 1.2106 0.0348 0.149 Uiso 1 1 calc R
C5 C 0.2612(4) 1.1719(5) 0.0879(3) 0.112(3) Uani 1 1 d .
H5A H 0.2247 1.1975 0.0884 0.134 Uiso 1 1 calc R
H5B H 0.2866 1.2208 0.0983 0.134 Uiso 1 1 calc R
C6 C 0.2672(2) 1.0819(4) 0.1122(2) 0.076(2) Uani 1 1 d .
H6A H 0.2582 1.0972 0.1375 0.091 Uiso 1 1 calc R
H6B H 0.3048 1.0605 0.1140 0.091 Uiso 1 1 calc R
C7 C 0.29486(19) 0.8666(4) 0.14870(19) 0.0574(16) Uani 1 1 d .
H7 H 0.3071 0.9234 0.1638 0.069 Uiso 1 1 calc R
C8 C 0.3362(2) 0.8473(5) 0.1206(2) 0.0715(19) Uani 1 1 d .
H8A H 0.3390 0.9041 0.1049 0.086 Uiso 1 1 calc R
H8B H 0.3235 0.7940 0.1043 0.086 Uiso 1 1 calc R
C9 C 0.3923(2) 0.8225(6) 0.1397(2) 0.093(3) Uani 1 1 d .
H9A H 0.4165 0.8073 0.1206 0.112 Uiso 1 1 calc R
H9B H 0.4071 0.8781 0.1539 0.112 Uiso 1 1 calc R
C10 C 0.3895(3) 0.7370(6) 0.1661(3) 0.099(3) Uani 1 1 d .
H10A H 0.4252 0.7251 0.1792 0.118 Uiso 1 1 calc R
H10B H 0.3786 0.6796 0.1516 0.118 Uiso 1 1 calc R
C11 C 0.3487(3) 0.7562(5) 0.1952(2) 0.093(2) Uani 1 1 d .
H11A H 0.3457 0.6991 0.2108 0.111 Uiso 1 1 calc R
H11B H 0.3615 0.8093 0.2116 0.111 Uiso 1 1 calc R
C12 C 0.2933(2) 0.7812(5) 0.1754(2) 0.077(2) Uani 1 1 d .
H12A H 0.2791 0.7252 0.1612 0.092 Uiso 1 1 calc R
H12B H 0.2687 0.7959 0.1943 0.092 Uiso 1 1 calc R
C13 C 0.0884(2) 1.0084(4) 0.1305(2) 0.071(2) Uani 1 1 d .
H13 H 0.1025 0.9911 0.1065 0.085 Uiso 1 1 calc R
C14 C 0.1037(3) 1.1123(5) 0.1360(2) 0.093(3) Uani 1 1 d .
H14A H 0.1429 1.1185 0.1376 0.112 Uiso 1 1 calc R
H14B H 0.0916 1.1352 0.1596 0.112 Uiso 1 1 calc R
C15 C 0.0784(3) 1.1741(5) 0.1038(3) 0.116(4) Uani 1 1 d .
H15A H 0.0963 1.1599 0.0813 0.139 Uiso 1 1 calc R
H15B H 0.0850 1.2417 0.1101 0.139 Uiso 1 1 calc R
C16 C 0.0178(3) 1.1590(6) 0.0949(3) 0.132(4) Uani 1 1 d .
H16A H -0.0010 1.1830 0.1158 0.158 Uiso 1 1 calc R
H16B H 0.0052 1.1959 0.0725 0.158 Uiso 1 1 calc R
C17 C 0.0043(3) 1.0548(6) 0.0885(3) 0.119(4) Uani 1 1 d .
H17A H 0.0198 1.0326 0.0659 0.143 Uiso 1 1 calc R
H17B H -0.0348 1.0472 0.0844 0.143 Uiso 1 1 calc R
C18 C 0.0266(2) 0.9927(4) 0.1227(3) 0.089(3) Uani 1 1 d .
H18A H 0.0088 1.0108 0.1448 0.106 Uiso 1 1 calc R
H18B H 0.0192 0.9248 0.1174 0.106 Uiso 1 1 calc R
C19 C 0.1024(3) 0.9493(7) 0.2116(3) 0.109(3) Uani 1 1 d .
H19 H 0.0941 1.0186 0.2094 0.131 Uiso 1 1 calc R
C20 C 0.1388(4) 0.9450(11) 0.2433(3) 0.193(6) Uani 1 1 d .
H20A H 0.1678 0.9901 0.2394 0.231 Uiso 1 1 calc R
H20B H 0.1548 0.8807 0.2438 0.231 Uiso 1 1 calc R
C21 C 0.1216(5) 0.9648(9) 0.2837(3) 0.171(5) Uani 1 1 d .
H21A H 0.1486 0.9378 0.3024 0.205 Uiso 1 1 calc R
H21B H 0.1202 1.0342 0.2878 0.205 Uiso 1 1 calc R
C22 C 0.0679(5) 0.9223(13) 0.2888(4) 0.195(7) Uani 1 1 d .
H22A H 0.0735 0.8549 0.2958 0.234 Uiso 1 1 calc R
H22B H 0.0538 0.9547 0.3100 0.234 Uiso 1 1 calc R
C23 C 0.0307(6) 0.9257(16) 0.2604(5) 0.275(11) Uani 1 1 d .
H23A H 0.0147 0.9899 0.2599 0.330 Uiso 1 1 calc R
H23B H 0.0023 0.8803 0.2654 0.330 Uiso 1 1 calc R
C24 C 0.0471(3) 0.9041(9) 0.2205(3) 0.170(5) Uani 1 1 d .
H24A H 0.0187 0.9279 0.2021 0.204 Uiso 1 1 calc R
H24B H 0.0491 0.8345 0.2174 0.204 Uiso 1 1 calc R
C25 C 0.19285(19) 0.9395(4) 0.16662(19) 0.0613(17) Uani 1 1 d .
H25A H 0.2099 0.9103 0.1896 0.074 Uiso 1 1 calc R
H25B H 0.1993 1.0088 0.1684 0.074 Uiso 1 1 calc R
C26 C 0.2465(3) 0.5473(5) 0.0833(3) 0.089(3) Uani 1 1 d .
H26 H 0.2320 0.4935 0.0673 0.107 Uiso 1 1 calc R
C27 C 0.2766(3) 0.4972(9) 0.1082(4) 0.224(8) Uani 1 1 d .
H27A H 0.2538 0.4459 0.1166 0.269 Uiso 1 1 calc R
H27B H 0.2852 0.5394 0.1297 0.269 Uiso 1 1 calc R
C28 C 0.3287(3) 0.4508(7) 0.1000(3) 0.144(5) Uani 1 1 d .
H28A H 0.3525 0.4468 0.1233 0.173 Uiso 1 1 calc R
H28B H 0.3211 0.3851 0.0913 0.173 Uiso 1 1 calc R
C29 C 0.3564(4) 0.4998(9) 0.0727(4) 0.171(6) Uani 1 1 d .
H29A H 0.3849 0.5382 0.0862 0.205 Uiso 1 1 calc R
H29B H 0.3741 0.4513 0.0584 0.205 Uiso 1 1 calc R
C30 C 0.3296(4) 0.5557(9) 0.0488(4) 0.203(7) Uani 1 1 d .
H30A H 0.3246 0.5196 0.0252 0.243 Uiso 1 1 calc R
H30B H 0.3538 0.6090 0.0444 0.243 Uiso 1 1 calc R
C31 C 0.2743(3) 0.6016(6) 0.0539(2) 0.100(3) Uani 1 1 d .
H31A H 0.2794 0.6686 0.0616 0.120 Uiso 1 1 calc R
H31B H 0.2517 0.6005 0.0300 0.120 Uiso 1 1 calc R
C32 C 0.1293(2) 0.5544(4) 0.05632(19) 0.0596(16) Uani 1 1 d .
H32 H 0.0947 0.5802 0.0634 0.072 Uiso 1 1 calc R
C33 C 0.1326(3) 0.5899(5) 0.0169(2) 0.079(2) Uani 1 1 d .
H33A H 0.1656 0.5654 0.0076 0.094 Uiso 1 1 calc R
H33B H 0.1345 0.6601 0.0170 0.094 Uiso 1 1 calc R
C34 C 0.0838(3) 0.5575(6) -0.0091(2) 0.097(3) Uani 1 1 d .
H34A H 0.0515 0.5894 -0.0017 0.117 Uiso 1 1 calc R
H34B H 0.0887 0.5774 -0.0348 0.117 Uiso 1 1 calc R
C35 C 0.0755(3) 0.4494(6) -0.0083(2) 0.107(3) Uani 1 1 d .
H35A H 0.0423 0.4330 -0.0238 0.128 Uiso 1 1 calc R
H35B H 0.1055 0.4177 -0.0191 0.128 Uiso 1 1 calc R
C36 C 0.0724(3) 0.4145(6) 0.0291(2) 0.104(3) Uani 1 1 d .
H36A H 0.0699 0.3443 0.0285 0.124 Uiso 1 1 calc R
H36B H 0.0395 0.4393 0.0386 0.124 Uiso 1 1 calc R
C37 C 0.1217(3) 0.4443(4) 0.0563(2) 0.080(2) Uani 1 1 d .
H37A H 0.1165 0.4227 0.0817 0.096 Uiso 1 1 calc R
H37B H 0.1542 0.4133 0.0487 0.096 Uiso 1 1 calc R
C38 C 0.04381(19) 0.5525(4) 0.13752(18) 0.0524(15) Uani 1 1 d .
H38 H 0.0466 0.5516 0.1102 0.063 Uiso 1 1 calc R
C39 C 0.0346(2) 0.4470(4) 0.1484(2) 0.074(2) Uani 1 1 d .
H39A H 0.0656 0.4083 0.1429 0.089 Uiso 1 1 calc R
H39B H 0.0312 0.4428 0.1753 0.089 Uiso 1 1 calc R
C40 C -0.0168(3) 0.4068(5) 0.1265(2) 0.089(2) Uani 1 1 d .
H40A H -0.0229 0.3409 0.1346 0.107 Uiso 1 1 calc R
H40B H -0.0122 0.4056 0.0997 0.107 Uiso 1 1 calc R
C41 C -0.0662(2) 0.4697(5) 0.1334(2) 0.090(2) Uani 1 1 d .
H41A H -0.0983 0.4446 0.1187 0.108 Uiso 1 1 calc R
H41B H -0.0723 0.4671 0.1599 0.108 Uiso 1 1 calc R
C42 C -0.0570(2) 0.5729(5) 0.1222(2) 0.079(2) Uani 1 1 d .
H42A H -0.0540 0.5758 0.0951 0.095 Uiso 1 1 calc R
H42B H -0.0881 0.6117 0.1275 0.095 Uiso 1 1 calc R
C43 C -0.00651(18) 0.6147(4) 0.14281(18) 0.0565(16) Uani 1 1 d .
H43A H -0.0112 0.6192 0.1696 0.068 Uiso 1 1 calc R
H43B H -0.0009 0.6797 0.1335 0.068 Uiso 1 1 calc R
C44 C 0.11976(19) 0.5685(4) 0.20782(18) 0.0530(15) Uani 1 1 d .
H44 H 0.1221 0.4977 0.2073 0.064 Uiso 1 1 calc R
C45 C 0.1737(2) 0.6062(4) 0.22684(19) 0.0605(17) Uani 1 1 d .
H45A H 0.1734 0.6764 0.2267 0.073 Uiso 1 1 calc R
H45B H 0.2031 0.5847 0.2126 0.073 Uiso 1 1 calc R
C46 C 0.1840(2) 0.5702(4) 0.26753(19) 0.0630(17) Uani 1 1 d .
H46A H 0.1880 0.5004 0.2675 0.076 Uiso 1 1 calc R
H46B H 0.2177 0.5979 0.2791 0.076 Uiso 1 1 calc R
C47 C 0.1380(2) 0.5974(5) 0.2908(2) 0.081(2) Uani 1 1 d .
H47A H 0.1446 0.5701 0.3160 0.098 Uiso 1 1 calc R
H47B H 0.1361 0.6673 0.2931 0.098 Uiso 1 1 calc R
C48 C 0.0853(3) 0.5594(6) 0.2719(2) 0.096(3) Uani 1 1 d .
H48A H 0.0558 0.5793 0.2863 0.115 Uiso 1 1 calc R
H48B H 0.0864 0.4892 0.2718 0.115 Uiso 1 1 calc R
C49 C 0.0737(2) 0.5949(5) 0.2316(2) 0.078(2) Uani 1 1 d .
H49A H 0.0692 0.6647 0.2317 0.093 Uiso 1 1 calc R
H49B H 0.0401 0.5663 0.2204 0.093 Uiso 1 1 calc R
C50 C 0.16373(19) 0.5513(4) 0.13624(17) 0.0518(15) Uani 1 1 d .
H50A H 0.1960 0.5528 0.1542 0.062 Uiso 1 1 calc R
H50B H 0.1543 0.4838 0.1317 0.062 Uiso 1 1 calc R
C51 C 0.61478(19) 1.1290(4) 0.19632(17) 0.0526(15) Uani 1 1 d .
H51 H 0.6186 1.1997 0.1960 0.063 Uiso 1 1 calc R
C52 C 0.6682(2) 1.0863(4) 0.2157(2) 0.0683(18) Uani 1 1 d .
H52A H 0.6657 1.0162 0.2157 0.082 Uiso 1 1 calc R
H52B H 0.6981 1.1041 0.2012 0.082 Uiso 1 1 calc R
C53 C 0.6801(2) 1.1217(5) 0.2558(2) 0.077(2) Uani 1 1 d .
H53A H 0.7130 1.0911 0.2673 0.093 Uiso 1 1 calc R
H53B H 0.6861 1.1912 0.2557 0.093 Uiso 1 1 calc R
C54 C 0.6338(3) 1.0989(6) 0.2786(2) 0.100(2) Uani 1 1 d .
H54A H 0.6410 1.1261 0.3038 0.119 Uiso 1 1 calc R
H54B H 0.6304 1.0292 0.2811 0.119 Uiso 1 1 calc R
C55 C 0.5809(3) 1.1402(7) 0.2597(2) 0.108(3) Uani 1 1 d .
H55A H 0.5513 1.1222 0.2743 0.129 Uiso 1 1 calc R
H55B H 0.5833 1.2104 0.2596 0.129 Uiso 1 1 calc R
C56 C 0.5685(2) 1.1046(6) 0.2194(2) 0.085(2) Uani 1 1 d .
H56A H 0.5629 1.0351 0.2194 0.102 Uiso 1 1 calc R
H56B H 0.5353 1.1348 0.2081 0.102 Uiso 1 1 calc R
C57 C 0.5380(2) 1.1424(4) 0.12587(19) 0.0584(16) Uani 1 1 d .
H57 H 0.5418 1.1452 0.0987 0.070 Uiso 1 1 calc R
C58 C 0.5265(2) 1.2466(4) 0.1370(2) 0.072(2) Uani 1 1 d .
H58A H 0.5226 1.2498 0.1638 0.087 Uiso 1 1 calc R
H58B H 0.5568 1.2876 0.1318 0.087 Uiso 1 1 calc R
C59 C 0.4746(3) 1.2829(4) 0.1147(3) 0.095(3) Uani 1 1 d .
H59A H 0.4666 1.3476 0.1233 0.114 Uiso 1 1 calc R
H59B H 0.4805 1.2870 0.0881 0.114 Uiso 1 1 calc R
C60 C 0.4267(2) 1.2187(5) 0.1190(3) 0.104(3) Uani 1 1 d .
H60A H 0.3953 1.2428 0.1032 0.125 Uiso 1 1 calc R
H60B H 0.4182 1.2197 0.1451 0.125 Uiso 1 1 calc R
C61 C 0.4389(2) 1.1150(5) 0.1075(2) 0.081(2) Uani 1 1 d .
H61A H 0.4083 1.0739 0.1120 0.097 Uiso 1 1 calc R
H61B H 0.4433 1.1132 0.0807 0.097 Uiso 1 1 calc R
C62 C 0.48964(19) 1.0760(4) 0.1294(2) 0.0643(17) Uani 1 1 d .
H62A H 0.4976 1.0122 0.1199 0.077 Uiso 1 1 calc R
H62B H 0.4835 1.0697 0.1559 0.077 Uiso 1 1 calc R
C63 C 0.6300(2) 1.1177(4) 0.04493(18) 0.0545(15) Uani 1 1 d .
H63 H 0.5964 1.0890 0.0525 0.065 Uiso 1 1 calc R
C64 C 0.6402(2) 1.0655(5) 0.0083(2) 0.0752(19) Uani 1 1 d .
H64A H 0.6473 0.9976 0.0137 0.090 Uiso 1 1 calc R
H64B H 0.6722 1.0927 -0.0015 0.090 Uiso 1 1 calc R
C65 C 0.5916(3) 1.0741(6) -0.0223(2) 0.103(3) Uani 1 1 d .
H65A H 0.6008 1.0442 -0.0455 0.124 Uiso 1 1 calc R
H65B H 0.5605 1.0403 -0.0140 0.124 Uiso 1 1 calc R
C66 C 0.5774(3) 1.1801(7) -0.0295(2) 0.107(3) Uani 1 1 d .
H66A H 0.5445 1.1843 -0.0467 0.129 Uiso 1 1 calc R
H66B H 0.6065 1.2112 -0.0414 0.129 Uiso 1 1 calc R
C67 C 0.5685(3) 1.2346(6) 0.0080(3) 0.103(3) Uani 1 1 d .
H67A H 0.5627 1.3029 0.0026 0.123 Uiso 1 1 calc R
H67B H 0.5362 1.2095 0.0180 0.123 Uiso 1 1 calc R
C68 C 0.6162(2) 1.2233(4) 0.0372(2) 0.077(2) Uani 1 1 d .
H68A H 0.6081 1.2542 0.0605 0.093 Uiso 1 1 calc R
H68B H 0.6475 1.2557 0.0284 0.093 Uiso 1 1 calc R
C69 C 0.7431(2) 1.1670(6) 0.0770(2) 0.083(2) Uani 1 1 d .
H69 H 0.7324 1.2346 0.0723 0.100 Uiso 1 1 calc R
C70 C 0.7698(4) 1.1318(11) 0.0467(4) 0.255(9) Uani 1 1 d .
H70A H 0.7445 1.1244 0.0243 0.306 Uiso 1 1 calc R
H70B H 0.7865 1.0695 0.0530 0.306 Uiso 1 1 calc R
C71 C 0.8173(5) 1.2149(14) 0.0396(4) 0.296(11) Uani 1 1 d .
H71A H 0.8329 1.2038 0.0159 0.355 Uiso 1 1 calc R
H71B H 0.8024 1.2800 0.0397 0.355 Uiso 1 1 calc R
C72 C 0.8583(3) 1.1987(8) 0.0729(4) 0.143(4) Uani 1 1 d .
H72A H 0.8669 1.1304 0.0759 0.172 Uiso 1 1 calc R
H72B H 0.8916 1.2341 0.0699 0.172 Uiso 1 1 calc R
C73 C 0.8332(4) 1.2338(9) 0.1040(4) 0.207(8) Uani 1 1 d .
H73A H 0.8195 1.2988 0.0989 0.249 Uiso 1 1 calc R
H73B H 0.8590 1.2357 0.1263 0.249 Uiso 1 1 calc R
C74 C 0.7837(3) 1.1612(9) 0.1106(3) 0.164(5) Uani 1 1 d .
H74A H 0.7972 1.0954 0.1138 0.197 Uiso 1 1 calc R
H74B H 0.7671 1.1796 0.1332 0.197 Uiso 1 1 calc R
C75 C 0.6564(2) 1.1538(4) 0.12518(18) 0.0576(16) Uani 1 1 d .
H75A H 0.6425 1.2169 0.1170 0.069 Uiso 1 1 calc R
H75B H 0.6867 1.1643 0.1443 0.069 Uiso 1 1 calc R
C76 C 0.5990(3) 0.7771(7) 0.2107(3) 0.125(4) Uani 1 1 d .
H76 H 0.6156 0.8375 0.2207 0.150 Uiso 1 1 calc R
C77 C 0.5409(3) 0.8064(6) 0.2120(3) 0.118(3) Uani 1 1 d .
H77A H 0.5175 0.7586 0.1987 0.142 Uiso 1 1 calc R
H77B H 0.5347 0.8680 0.1992 0.142 Uiso 1 1 calc R
C78 C 0.5262(5) 0.8153(10) 0.2521(4) 0.183(6) Uani 1 1 d .
H78A H 0.5359 0.8801 0.2608 0.220 Uiso 1 1 calc R
H78B H 0.4870 0.8101 0.2514 0.220 Uiso 1 1 calc R
C79 C 0.5481(7) 0.7521(12) 0.2786(4) 0.212(8) Uani 1 1 d .
H79A H 0.5273 0.6925 0.2763 0.255 Uiso 1 1 calc R
H79B H 0.5438 0.7790 0.3034 0.255 Uiso 1 1 calc R
C80 C 0.6076(5) 0.7270(8) 0.2771(3) 0.158(4) Uani 1 1 d .
H80A H 0.6152 0.6666 0.2905 0.190 Uiso 1 1 calc R
H80B H 0.6297 0.7770 0.2901 0.190 Uiso 1 1 calc R
C81 C 0.6245(5) 0.7167(9) 0.2368(3) 0.175(5) Uani 1 1 d .
H81A H 0.6633 0.7277 0.2376 0.210 Uiso 1 1 calc R
H81B H 0.6176 0.6505 0.2285 0.210 Uiso 1 1 calc R
C82 C 0.5934(2) 0.6844(4) 0.1333(3) 0.093(3) Uani 1 1 d .
H82 H 0.6093 0.6975 0.1096 0.111 Uiso 1 1 calc R
C83 C 0.5332(2) 0.6911(5) 0.1205(3) 0.099(3) Uani 1 1 d .
H83A H 0.5127 0.6816 0.1422 0.118 Uiso 1 1 calc R
H83B H 0.5251 0.7556 0.1106 0.118 Uiso 1 1 calc R
C84 C 0.5150(3) 0.6178(7) 0.0906(3) 0.158(5) Uani 1 1 d .
H84A H 0.4756 0.6190 0.0865 0.189 Uiso 1 1 calc R
H84B H 0.5290 0.6365 0.0671 0.189 Uiso 1 1 calc R
C85 C 0.5322(4) 0.5209(7) 0.0997(4) 0.190(6) Uani 1 1 d .
H85A H 0.5229 0.4801 0.0778 0.228 Uiso 1 1 calc R
H85B H 0.5121 0.4973 0.1200 0.228 Uiso 1 1 calc R
C86 C 0.5917(4) 0.5109(6) 0.1115(4) 0.180(6) Uani 1 1 d .
H86A H 0.6117 0.5186 0.0895 0.216 Uiso 1 1 calc R
H86B H 0.5989 0.4464 0.1216 0.216 Uiso 1 1 calc R
C87 C 0.6118(3) 0.5853(5) 0.1413(3) 0.128(4) Uani 1 1 d .
H87A H 0.5999 0.5657 0.1654 0.154 Uiso 1 1 calc R
H87B H 0.6513 0.5847 0.1439 0.154 Uiso 1 1 calc R
C88 C 0.7395(2) 0.7067(4) 0.1026(2) 0.0642(18) Uani 1 1 d .
H88 H 0.7022 0.6831 0.0971 0.077 Uiso 1 1 calc R
C89 C 0.7584(3) 0.7274(5) 0.0642(2) 0.085(2) Uani 1 1 d .
H89A H 0.7963 0.7471 0.0675 0.102 Uiso 1 1 calc R
H89B H 0.7375 0.7810 0.0527 0.102 Uiso 1 1 calc R
C90 C 0.7527(3) 0.6408(6) 0.0378(2) 0.108(3) Uani 1 1 d .
H90A H 0.7672 0.6565 0.0142 0.129 Uiso 1 1 calc R
H90B H 0.7146 0.6244 0.0324 0.129 Uiso 1 1 calc R
C91 C 0.7836(4) 0.5547(6) 0.0566(3) 0.123(4) Uani 1 1 d .
H91A H 0.7770 0.4977 0.0409 0.148 Uiso 1 1 calc R
H91B H 0.8223 0.5682 0.0587 0.148 Uiso 1 1 calc R
C92 C 0.7667(3) 0.5344(5) 0.0951(3) 0.103(3) Uani 1 1 d .
H92A H 0.7891 0.4824 0.1065 0.124 Uiso 1 1 calc R
H92B H 0.7293 0.5119 0.0925 0.124 Uiso 1 1 calc R
C93 C 0.7709(2) 0.6203(4) 0.1217(2) 0.076(2) Uani 1 1 d .
H93A H 0.8087 0.6377 0.1278 0.091 Uiso 1 1 calc R
H93B H 0.7557 0.6037 0.1450 0.091 Uiso 1 1 calc R
C94 C 0.7999(2) 0.8375(5) 0.1592(2) 0.0687(19) Uani 1 1 d .
H94 H 0.8088 0.7818 0.1758 0.082 Uiso 1 1 calc R
C95 C 0.8453(2) 0.8497(5) 0.1335(2) 0.081(2) Uani 1 1 d .
H95A H 0.8359 0.9018 0.1157 0.097 Uiso 1 1 calc R
H95B H 0.8488 0.7907 0.1191 0.097 Uiso 1 1 calc R
C96 C 0.8996(2) 0.8726(6) 0.1559(3) 0.115(3) Uani 1 1 d .
H96A H 0.9266 0.8861 0.1385 0.138 Uiso 1 1 calc R
H96B H 0.9117 0.8168 0.1710 0.138 Uiso 1 1 calc R
C97 C 0.8948(3) 0.9599(6) 0.1819(3) 0.124(4) Uani 1 1 d .
H97A H 0.9291 0.9697 0.1970 0.149 Uiso 1 1 calc R
H97B H 0.8872 1.0174 0.1665 0.149 Uiso 1 1 calc R
C98 C 0.8503(3) 0.9468(6) 0.2077(3) 0.113(3) Uani 1 1 d .
H98A H 0.8473 1.0047 0.2229 0.136 Uiso 1 1 calc R
H98B H 0.8592 0.8929 0.2247 0.136 Uiso 1 1 calc R
C99 C 0.7959(2) 0.9271(5) 0.1841(2) 0.081(2) Uani 1 1 d .
H99A H 0.7676 0.9173 0.2009 0.097 Uiso 1 1 calc R
H99B H 0.7860 0.9828 0.1683 0.097 Uiso 1 1 calc R
C100 C 0.69413(19) 0.7694(4) 0.17083(19) 0.0613(17) Uani 1 1 d .
H10C H 0.7015 0.7009 0.1744 0.074 Uiso 1 1 calc R
H10D H 0.7072 0.8022 0.1941 0.074 Uiso 1 1 calc R
C101 C 0.0753(3) 0.8067(5) 0.0633(2) 0.0667(19) Uani 1 1 d .
C102 C 0.0364(2) 0.8275(6) 0.0347(2) 0.072(2) Uani 1 1 d .
C103 C 0.5919(3) 0.8646(5) 0.0584(2) 0.067(2) Uani 1 1 d .
C104 C 0.56286(19) 0.8231(4) 0.02823(19) 0.0556(16) Uani 1 1 d .
H10G H 0.5427 0.8740 0.0142 0.067 Uiso 1 1 calc R
H10H H 0.5364 0.7801 0.0378 0.067 Uiso 1 1 calc R
F7 F 0.7044(3) 0.3738(4) 0.15119(19) 0.169(2) Uani 1 1 d .
F8 F 0.7873(2) 0.4072(4) 0.17935(19) 0.161(2) Uani 1 1 d .
F9 F 0.7607(3) 0.3823(4) 0.23529(17) 0.153(2) Uani 1 1 d .
F10 F 0.6767(2) 0.3507(4) 0.2078(2) 0.184(3) Uani 1 1 d .
F11 F 0.7467(2) 0.2667(3) 0.19196(18) 0.157(2) Uani 1 1 d .
F12 F 0.7173(2) 0.4882(3) 0.19548(19) 0.153(2) Uani 1 1 d .
O8 O 0.9250(7) 0.7837(13) 0.0605(6) 0.222(8) Uiso 0.50 1 d P
O7 O -0.0964(8) 0.8461(14) 0.0310(7) 0.240(8) Uiso 0.50 1 d P
O3' O -0.0200(12) 0.813(2) 0.0332(9) 0.359(14) Uiso 0.50 1 d P
P9 P 0.21745(10) 0.30234(14) 0.19470(8) 0.0937(7) Uani 1 1 d .
F1 F 0.1626(2) 0.3303(4) 0.2110(2) 0.178(3) Uani 1 1 d .
F2 F 0.2483(2) 0.2920(3) 0.23566(17) 0.144(2) Uani 1 1 d .
F3 F 0.2719(2) 0.2755(3) 0.17759(18) 0.144(2) Uani 1 1 d .
F4 F 0.1871(2) 0.3124(3) 0.15303(18) 0.154(2) Uani 1 1 d .
F5 F 0.2024(2) 0.1918(3) 0.19458(18) 0.149(2) Uani 1 1 d .
F6 F 0.2334(2) 0.4127(3) 0.19316(16) 0.1293(19) Uani 1 1 d .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 P1 106.16(13) . .
O1 Cu1 P3 110.82(13) . .
P1 Cu1 P3 142.98(7) . .
O1 Cu1 Cu2 84.22(14) . .
P1 Cu1 Cu2 92.94(5) . .
P3 Cu1 Cu2 92.21(5) . .
O2 Cu2 P2 110.96(13) . .
O2 Cu2 P4 102.48(13) . .
P2 Cu2 P4 146.49(8) . .
O2 Cu2 Cu1 76.26(13) . .
P2 Cu2 Cu1 93.90(5) . .
P4 Cu2 Cu1 95.96(5) . .
O4 Cu3 P5 108.23(13) . .
O4 Cu3 P7 110.55(14) . .
P5 Cu3 P7 141.10(8) . .
O4 Cu3 Cu4 80.16(14) . .
P5 Cu3 Cu4 94.19(4) . .
P7 Cu3 Cu4 95.15(5) . .
O5 Cu4 P6 110.92(14) . .
O5 Cu4 P8 99.46(14) . .
P6 Cu4 P8 149.60(7) . .
O5 Cu4 Cu3 80.33(14) . .
P6 Cu4 Cu3 92.32(4) . .
P8 Cu4 Cu3 93.89(5) . .
C7 P1 C25 101.1(3) . .
C7 P1 C1 107.9(3) . .
C25 P1 C1 102.9(3) . .
C7 P1 Cu1 116.37(19) . .
C25 P1 Cu1 114.00(17) . .
C1 P1 Cu1 113.0(2) . .
C19 P2 C25 103.8(3) . .
C19 P2 C13 108.7(4) . .
C25 P2 C13 105.5(3) . .
C19 P2 Cu2 117.3(3) . .
C25 P2 Cu2 109.13(18) . .
C13 P2 Cu2 111.6(2) . .
C50 P3 C32 103.9(3) . .
C50 P3 C26 104.3(3) . .
C32 P3 C26 106.6(3) . .
C50 P3 Cu1 110.16(19) . .
C32 P3 Cu1 115.3(2) . .
C26 P3 Cu1 115.5(2) . .
C44 P4 C50 101.9(2) . .
C44 P4 C38 107.5(3) . .
C50 P4 C38 106.6(3) . .
C44 P4 Cu2 121.04(18) . .
C50 P4 Cu2 111.65(18) . .
C38 P4 Cu2 107.33(18) . .
C51 P5 C75 100.6(3) . .
C51 P5 C57 108.2(3) . .
C75 P5 C57 104.8(3) . .
C51 P5 Cu3 119.28(19) . .
C75 P5 Cu3 113.84(19) . .
C57 P5 Cu3 108.94(18) . .
C75 P6 C63 104.5(3) . .
C75 P6 C69 101.5(3) . .
C63 P6 C69 107.2(3) . .
C75 P6 Cu4 109.45(19) . .
C63 P6 Cu4 113.38(19) . .
C69 P6 Cu4 119.3(2) . .
C76 P7 C82 110.9(4) . .
C76 P7 C100 102.3(3) . .
C82 P7 C100 106.6(3) . .
C76 P7 Cu3 114.3(3) . .
C82 P7 Cu3 111.9(3) . .
C100 P7 Cu3 110.19(19) . .
C88 P8 C94 108.4(3) . .
C88 P8 C100 103.6(3) . .
C94 P8 C100 100.4(3) . .
C88 P8 Cu4 109.5(2) . .
C94 P8 Cu4 119.4(2) . .
C100 P8 Cu4 114.14(17) . .
F8 P10 F11 93.0(4) . .
F8 P10 F9 89.3(3) . .
F11 P10 F9 89.8(3) . .
F8 P10 F10 178.3(4) . .
F11 P10 F10 88.7(3) . .
F9 P10 F10 91.2(4) . .
F8 P10 F12 89.3(3) . .
F11 P10 F12 177.8(4) . .
F9 P10 F12 90.4(3) . .
F10 P10 F12 89.1(3) . .
F8 P10 F7 91.4(4) . .
F11 P10 F7 90.6(3) . .
F9 P10 F7 179.2(4) . .
F10 P10 F7 88.2(4) . .
F12 P10 F7 89.2(3) . .
C101 O1 Cu1 115.2(5) . .
C101 O2 Cu2 122.1(5) . .
C103 O4 Cu3 117.1(5) . .
C103 O5 Cu4 116.9(5) . .
C2 C1 C6 110.8(6) . .
C2 C1 P1 114.7(5) . .
C6 C1 P1 116.0(5) . .
C1 C2 C3 111.0(6) . .
C4 C3 C2 108.0(7) . .
C5 C4 C3 112.3(7) . .
C4 C5 C6 111.4(7) . .
C5 C6 C1 111.7(7) . .
C12 C7 C8 109.4(5) . .
C12 C7 P1 110.0(4) . .
C8 C7 P1 113.6(5) . .
C7 C8 C9 112.9(6) . .
C10 C9 C8 110.9(6) . .
C9 C10 C11 110.8(6) . .
C12 C11 C10 110.4(7) . .
C7 C12 C11 113.0(5) . .
C14 C13 C18 113.1(5) . .
C14 C13 P2 118.7(5) . .
C18 C13 P2 111.4(4) . .
C13 C14 C15 111.3(6) . .
C14 C15 C16 114.0(7) . .
C17 C16 C15 111.5(6) . .
C16 C17 C18 111.0(7) . .
C13 C18 C17 109.6(6) . .
C20 C19 C24 109.4(10) . .
C20 C19 P2 123.6(8) . .
C24 C19 P2 112.2(7) . .
C19 C20 C21 122.0(11) . .
C22 C21 C20 111.8(10) . .
C23 C22 C21 117.9(14) . .
C22 C23 C24 118.5(13) . .
C23 C24 C19 115.1(10) . .
P2 C25 P1 115.1(3) . .
C27 C26 C31 117.8(6) . .
C27 C26 P3 124.7(7) . .
C31 C26 P3 111.5(5) . .
C26 C27 C28 123.1(9) . .
C29 C28 C27 114.3(8) . .
C30 C29 C28 119.3(9) . .
C29 C30 C31 125.4(10) . .
C26 C31 C30 110.4(7) . .
C33 C32 C37 110.1(6) . .
C33 C32 P3 115.0(4) . .
C37 C32 P3 116.8(5) . .
C32 C33 C34 111.3(6) . .
C35 C34 C33 112.5(6) . .
C36 C35 C34 111.9(7) . .
C35 C36 C37 112.6(6) . .
C32 C37 C36 110.9(6) . .
C39 C38 C43 111.0(4) . .
C39 C38 P4 116.8(4) . .
C43 C38 P4 112.1(4) . .
C40 C39 C38 110.8(6) . .
C39 C40 C41 110.4(5) . .
C42 C41 C40 110.6(5) . .
C43 C42 C41 112.1(5) . .
C42 C43 C38 111.7(5) . .
C49 C44 C45 109.9(5) . .
C49 C44 P4 113.0(4) . .
C45 C44 P4 111.8(4) . .
C44 C45 C46 111.5(5) . .
C47 C46 C45 111.8(5) . .
C48 C47 C46 109.5(6) . .
C47 C48 C49 112.7(6) . .
C48 C49 C44 111.3(5) . .
P3 C50 P4 115.7(3) . .
C56 C51 C52 109.5(5) . .
C56 C51 P5 112.5(4) . .
C52 C51 P5 111.1(4) . .
C53 C52 C51 112.1(5) . .
C54 C53 C52 110.7(5) . .
C53 C54 C55 110.5(6) . .
C56 C55 C54 112.5(7) . .
C51 C56 C55 110.1(5) . .
C62 C57 C58 112.3(5) . .
C62 C57 P5 111.8(4) . .
C58 C57 P5 117.1(4) . .
C59 C58 C57 110.2(5) . .
C60 C59 C58 112.7(6) . .
C59 C60 C61 110.5(6) . .
C62 C61 C60 111.9(6) . .
C61 C62 C57 111.3(5) . .
C68 C63 C64 110.5(6) . .
C68 C63 P6 116.7(4) . .
C64 C63 P6 113.8(4) . .
C63 C64 C65 112.4(6) . .
C66 C65 C64 110.1(6) . .
C65 C66 C67 111.7(7) . .
C68 C67 C66 111.8(6) . .
C67 C68 C63 111.9(6) . .
C70 C69 C74 105.4(8) . .
C70 C69 P6 111.5(7) . .
C74 C69 P6 110.4(5) . .
C69 C70 C71 105.4(10) . .
C72 C71 C70 102.1(10) . .
C73 C72 C71 104.5(9) . .
C72 C73 C74 107.4(8) . .
C69 C74 C73 108.2(9) . .
P6 C75 P5 114.3(3) . .
C81 C76 C77 121.9(8) . .
C81 C76 P7 121.6(7) . .
C77 C76 P7 111.6(7) . .
C76 C77 C78 111.8(10) . .
C79 C78 C77 119.1(12) . .
C78 C79 C80 116.5(12) . .
C79 C80 C81 114.0(11) . .
C76 C81 C80 115.4(10) . .
C87 C82 C83 113.2(5) . .
C87 C82 P7 121.3(6) . .
C83 C82 P7 114.2(5) . .
C84 C83 C82 112.8(6) . .
C85 C84 C83 114.1(9) . .
C84 C85 C86 114.3(8) . .
C85 C86 C87 112.3(8) . .
C82 C87 C86 114.9(8) . .
C89 C88 C93 110.9(5) . .
C89 C88 P8 114.7(4) . .
C93 C88 P8 116.0(5) . .
C88 C89 C90 112.9(6) . .
C89 C90 C91 109.3(8) . .
C92 C91 C90 111.8(7) . .
C91 C92 C93 114.5(7) . .
C92 C93 C88 109.4(6) . .
C95 C94 C99 110.5(5) . .
C95 C94 P8 112.5(5) . .
C99 C94 P8 109.5(4) . .
C94 C95 C96 111.8(7) . .
C95 C96 C97 111.2(6) . .
C98 C97 C96 112.1(7) . .
C97 C98 C99 109.9(7) . .
C94 C99 C98 110.8(6) . .
P7 C100 P8 115.1(3) . .
O2 C101 O1 129.2(7) . .
O2 C101 C102 114.0(7) . .
O1 C101 C102 116.8(7) . .
O3 C102 C101 115.6(11) . .
O3 C102 O3' 115.3(16) . .
C101 C102 O3' 128.7(15) . .
O4 C103 O5 131.1(8) . .
O4 C103 C104 115.5(6) . .
O5 C103 C104 113.4(7) . .
C103 C104 O6 118.4(6) . .
O7 O8 O3' 73.2(15) 1_655 1_655
C102 O3' O8 145(2) . 1_455
F5 P9 F1 91.5(3) . .
F5 P9 F3 88.9(3) . .
F1 P9 F3 178.8(4) . .
F5 P9 F6 177.7(4) . .
F1 P9 F6 90.2(3) . .
F3 P9 F6 89.3(3) . .
F5 P9 F2 90.5(3) . .
F1 P9 F2 92.3(4) . .
F3 P9 F2 88.8(3) . .
F6 P9 F2 91.1(3) . .
F5 P9 F4 89.5(3) . .
F1 P9 F4 88.6(3) . .
F3 P9 F4 90.3(4) . .
F6 P9 F4 88.9(3) . .
F2 P9 F4 179.1(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 2.072(5) .
Cu1 P1 2.2520(17) .
Cu1 P3 2.2539(16) .
Cu1 Cu2 2.7390(12) .
Cu2 O2 2.123(5) .
Cu2 P2 2.2257(17) .
Cu2 P4 2.2283(16) .
Cu3 O4 2.097(5) .
Cu3 P5 2.2310(17) .
Cu3 P7 2.2334(17) .
Cu3 Cu4 2.7122(12) .
Cu4 O5 2.101(5) .
Cu4 P6 2.2468(17) .
Cu4 P8 2.2484(17) .
P1 C7 1.839(5) .
P1 C25 1.842(6) .
P1 C1 1.845(7) .
P2 C19 1.819(9) .
P2 C25 1.831(5) .
P2 C13 1.847(6) .
P3 C50 1.825(6) .
P3 C32 1.836(6) .
P3 C26 1.857(6) .
P4 C44 1.846(6) .
P4 C50 1.849(5) .
P4 C38 1.852(5) .
P5 C51 1.841(6) .
P5 C75 1.847(5) .
P5 C57 1.855(5) .
P6 C75 1.832(6) .
P6 C63 1.841(6) .
P6 C69 1.877(6) .
P7 C76 1.832(9) .
P7 C82 1.839(7) .
P7 C100 1.842(5) .
P8 C88 1.837(6) .
P8 C94 1.849(6) .
P8 C100 1.852(6) .
P10 F8 1.529(6) .
P10 F11 1.572(5) .
P10 F9 1.572(6) .
P10 F10 1.576(6) .
P10 F12 1.577(5) .
P10 F7 1.599(6) .
O1 C101 1.235(7) .
O2 C101 1.202(8) .
O3 C102 1.134(19) .
O4 C103 1.187(8) .
O5 C103 1.229(6) .
O6 C104 1.478(10) .
C1 C2 1.463(9) .
C1 C6 1.534(8) .
C2 C3 1.566(10) .
C3 C4 1.559(11) .
C4 C5 1.431(11) .
C5 C6 1.511(10) .
C7 C12 1.516(8) .
C7 C8 1.519(8) .
C8 C9 1.522(8) .
C9 C10 1.514(10) .
C10 C11 1.535(10) .
C11 C12 1.516(8) .
C13 C14 1.492(8) .
C13 C18 1.539(7) .
C14 C15 1.512(10) .
C15 C16 1.514(9) .
C16 C17 1.489(10) .
C17 C18 1.545(10) .
C19 C20 1.373(13) .
C19 C24 1.562(10) .
C20 C21 1.558(13) .
C21 C22 1.477(14) .
C22 C23 1.297(18) .
C23 C24 1.539(16) .
C26 C27 1.299(10) .
C26 C31 1.505(9) .
C27 C28 1.491(9) .
C28 C29 1.411(12) .
C29 C30 1.283(13) .
C30 C31 1.532(10) .
C32 C33 1.491(9) .
C32 C37 1.532(7) .
C33 C34 1.515(9) .
C34 C35 1.508(9) .
C35 C36 1.423(11) .
C36 C37 1.536(9) .
C38 C39 1.530(7) .
C38 C43 1.538(6) .
C39 C40 1.526(8) .
C40 C41 1.536(8) .
C41 C42 1.502(8) .
C42 C43 1.500(7) .
C44 C49 1.525(8) .
C44 C45 1.526(7) .
C45 C46 1.525(8) .
C46 C47 1.515(8) .
C47 C48 1.501(9) .
C48 C49 1.511(9) .
C51 C56 1.508(7) .
C51 C52 1.545(7) .
C52 C53 1.508(9) .
C53 C54 1.497(9) .
C54 C55 1.521(9) .
C55 C56 1.517(9) .
C57 C62 1.521(7) .
C57 C58 1.525(7) .
C58 C59 1.525(8) .
C59 C60 1.498(8) .
C60 C61 1.526(8) .
C61 C62 1.509(8) .
C63 C68 1.517(7) .
C63 C64 1.530(8) .
C64 C65 1.540(9) .
C65 C66 1.521(10) .
C66 C67 1.562(11) .
C67 C68 1.501(9) .
C69 C70 1.402(12) .
C69 C74 1.483(11) .
C70 C71 1.677(14) .
C71 C72 1.498(15) .
C72 C73 1.404(14) .
C73 C74 1.615(10) .
C76 C81 1.355(12) .
C76 C77 1.496(9) .
C77 C78 1.506(14) .
C78 C79 1.357(16) .
C79 C80 1.516(15) .
C80 C81 1.534(13) .
C82 C87 1.462(8) .
C82 C83 1.516(8) .
C83 C84 1.503(11) .
C84 C85 1.431(12) .
C85 C86 1.495(11) .
C86 C87 1.523(12) .
C88 C89 1.509(9) .
C88 C93 1.543(8) .
C89 C90 1.518(10) .
C90 C91 1.532(10) .
C91 C92 1.494(11) .
C92 C93 1.513(10) .
C94 C95 1.524(8) .
C94 C99 1.530(9) .
C95 C96 1.527(8) .
C96 C97 1.529(10) .
C97 C98 1.509(11) .
C98 C99 1.538(9) .
C101 C102 1.359(9) .
C102 O3' 1.40(3) .
C103 C104 1.355(9) .
O8 O7 1.42(2) 1_655
O8 O3' 1.79(3) 1_655
O7 O8 1.42(2) 1_455
O3' O8 1.79(3) 1_455
P9 F5 1.571(4) .
P9 F1 1.572(6) .
P9 F3 1.573(5) .
P9 F6 1.576(4) .
P9 F2 1.582(6) .
P9 F4 1.598(6) .
