#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:43:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179125 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/87/4308768.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_4308768
loop_
_publ_author_name
'Yong-Yue Lin'
'Siu-Wai Lai'
'Chi-Ming Che'
'Wen-Fu Fu'
'Zhong-Yuan Zhou'
'Nianyong Zhu'
_publ_section_title
;
Structural Variations and Spectroscopic Properties of Luminescent Mono- and
Multinuclear Silver(I) and Copper(I) Complexes Bearing Phosphine and
Cyanide Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1511
_journal_page_last               1524
_journal_paper_doi               10.1021/ic048876k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C122 H218 Cu6 N6 O2 P6'
_chemical_formula_sum            'C122 H218 Cu6 N6 O2 P6'
_chemical_formula_weight         2368.08
_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                100.43(3)
_cell_angle_beta                 102.39(3)
_cell_angle_gamma                93.84(3)
_cell_formula_units_Z            1
_cell_length_a                   14.042(3)
_cell_length_b                   14.550(3)
_cell_length_c                   16.421(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3203.1(13)
_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    SIR-97
_diffrn_ambient_temperature      253(2)
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measurement_device_type  'marresearch IPDS mar300'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0880
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16913
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    1.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.817
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     615
_refine_ls_number_reflns         10118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0435
_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)+(0.0796P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                6728
_reflns_number_total             10118
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048876ksi20040816_075836_9.cif
_cod_data_source_block           mar738_Cpd8
_cod_original_cell_volume        3203.1(11)
_cod_database_code               4308768
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.60362(4) -0.33313(4) 0.26376(3) 0.04077(16) Uani 1 1 d . . .
Cu2 Cu 0.41686(4) -0.11994(4) 0.09879(3) 0.04003(16) Uani 1 1 d . . .
Cu3 Cu 0.72926(4) -0.62798(4) 0.14828(3) 0.03806(16) Uani 1 1 d . . .
P1 P 0.62397(8) -0.27332(8) 0.40434(6) 0.0353(3) Uani 1 1 d . . .
P2 P 0.35782(8) 0.01710(8) 0.12444(6) 0.0349(3) Uani 1 1 d . . .
P3 P 0.89223(8) -0.59074(8) 0.20001(6) 0.0342(3) Uani 1 1 d . . .
N1 N 0.6656(3) -0.5239(3) 0.1948(2) 0.0423(10) Uani 0.50 1 d P . .
N2 N 0.4972(3) -0.1903(3) 0.1698(2) 0.0468(10) Uani 0.50 1 d P . .
N3 N 0.3382(3) -0.2626(3) -0.0671(3) 0.0541(11) Uani 0.50 1 d P . .
C1 C 0.6400(3) -0.4533(3) 0.2186(2) 0.0509(11) Uani 0.50 1 d P . .
C2 C 0.5392(3) -0.2438(3) 0.2034(2) 0.0533(11) Uani 0.50 1 d P . .
C3 C 0.3751(3) -0.2012(3) -0.0126(2) 0.0445(10) Uani 0.50 1 d P . .
C1' C 0.6656(3) -0.5239(3) 0.1948(2) 0.0423(10) Uani 0.50 1 d P . .
C2' C 0.4972(3) -0.1903(3) 0.1698(2) 0.0468(10) Uani 0.50 1 d P . .
C3' C 0.3382(3) -0.2626(3) -0.0671(3) 0.0541(11) Uani 0.50 1 d P . .
N1' N 0.6400(3) -0.4533(3) 0.2186(2) 0.0509(11) Uani 0.50 1 d P . .
N2' N 0.5392(3) -0.2438(3) 0.2034(2) 0.0533(11) Uani 0.50 1 d P . .
N3' N 0.3751(3) -0.2012(3) -0.0126(2) 0.0445(10) Uani 0.50 1 d P . .
C4 C 0.5095(3) -0.2220(3) 0.4156(2) 0.0395(10) Uani 1 1 d . . .
H4 H 0.5008 -0.1766 0.3779 0.047 Uiso 1 1 calc R . .
C5 C 0.5048(3) -0.1683(3) 0.5039(3) 0.0485(11) Uani 1 1 d . . .
H5A H 0.5579 -0.1177 0.5239 0.058 Uiso 1 1 calc R . .
H5B H 0.5123 -0.2104 0.5438 0.058 Uiso 1 1 calc R . .
C6 C 0.4058(4) -0.1276(4) 0.4992(3) 0.0626(14) Uani 1 1 d . . .
H6A H 0.4022 -0.0964 0.5557 0.075 Uiso 1 1 calc R . .
H6B H 0.4014 -0.0811 0.4634 0.075 Uiso 1 1 calc R . .
C7 C 0.3199(4) -0.2042(4) 0.4633(3) 0.0648(15) Uani 1 1 d . . .
H7A H 0.3201 -0.2469 0.5023 0.078 Uiso 1 1 calc R . .
H7B H 0.2588 -0.1759 0.4580 0.078 Uiso 1 1 calc R . .
C8 C 0.3256(3) -0.2585(3) 0.3774(3) 0.0560(13) Uani 1 1 d . . .
H8A H 0.3172 -0.2173 0.3368 0.067 Uiso 1 1 calc R . .
H8B H 0.2725 -0.3092 0.3581 0.067 Uiso 1 1 calc R . .
C9 C 0.4222(3) -0.2990(3) 0.3802(3) 0.0507(12) Uani 1 1 d . . .
H9A H 0.4245 -0.3300 0.3233 0.061 Uiso 1 1 calc R . .
H9B H 0.4272 -0.3458 0.4157 0.061 Uiso 1 1 calc R . .
C10 C 0.6435(3) -0.3518(3) 0.4830(2) 0.0427(10) Uani 1 1 d . . .
H10 H 0.5772 -0.3738 0.4863 0.051 Uiso 1 1 calc R . .
C11 C 0.6858(4) -0.4400(3) 0.4510(3) 0.0574(13) Uani 1 1 d . . .
H11A H 0.7522 -0.4235 0.4463 0.069 Uiso 1 1 calc R . .
H11B H 0.6473 -0.4689 0.3946 0.069 Uiso 1 1 calc R . .
C12 C 0.6872(4) -0.5099(3) 0.5085(3) 0.0609(13) Uani 1 1 d . . .
H12A H 0.7202 -0.5628 0.4879 0.073 Uiso 1 1 calc R . .
H12B H 0.6204 -0.5334 0.5068 0.073 Uiso 1 1 calc R . .
C13 C 0.7393(4) -0.4662(4) 0.5995(3) 0.0704(15) Uani 1 1 d . . .
H13A H 0.7335 -0.5114 0.6355 0.084 Uiso 1 1 calc R . .
H13B H 0.8084 -0.4512 0.6025 0.084 Uiso 1 1 calc R . .
C14 C 0.6971(4) -0.3783(4) 0.6324(3) 0.0685(15) Uani 1 1 d . . .
H14A H 0.7363 -0.3491 0.6885 0.082 Uiso 1 1 calc R . .
H14B H 0.6310 -0.3947 0.6377 0.082 Uiso 1 1 calc R . .
C15 C 0.6949(4) -0.3084(3) 0.5738(3) 0.0534(12) Uani 1 1 d . . .
H15A H 0.6616 -0.2557 0.5941 0.064 Uiso 1 1 calc R . .
H15B H 0.7616 -0.2845 0.5755 0.064 Uiso 1 1 calc R . .
C16 C 0.7213(3) -0.1733(3) 0.4425(3) 0.0400(10) Uani 1 1 d . . .
H16 H 0.7265 -0.1489 0.5032 0.048 Uiso 1 1 calc R . .
C17 C 0.8198(3) -0.2067(3) 0.4302(3) 0.0471(11) Uani 1 1 d . . .
H17A H 0.8373 -0.2531 0.4648 0.057 Uiso 1 1 calc R . .
H17B H 0.8126 -0.2368 0.3711 0.057 Uiso 1 1 calc R . .
C18 C 0.9021(3) -0.1261(3) 0.4542(3) 0.0545(12) Uani 1 1 d . . .
H18A H 0.9144 -0.1002 0.5147 0.065 Uiso 1 1 calc R . .
H18B H 0.9617 -0.1497 0.4423 0.065 Uiso 1 1 calc R . .
C19 C 0.8753(4) -0.0494(4) 0.4047(3) 0.0613(14) Uani 1 1 d . . .
H19A H 0.9272 0.0025 0.4230 0.074 Uiso 1 1 calc R . .
H19B H 0.8691 -0.0737 0.3445 0.074 Uiso 1 1 calc R . .
C20 C 0.7800(3) -0.0146(3) 0.4185(3) 0.0600(13) Uani 1 1 d . . .
H20A H 0.7633 0.0331 0.3853 0.072 Uiso 1 1 calc R . .
H20B H 0.7878 0.0138 0.4781 0.072 Uiso 1 1 calc R . .
C21 C 0.6976(3) -0.0945(3) 0.3929(3) 0.0506(12) Uani 1 1 d . . .
H21A H 0.6869 -0.1199 0.3324 0.061 Uiso 1 1 calc R . .
H21B H 0.6377 -0.0705 0.4034 0.061 Uiso 1 1 calc R . .
C22 C 0.2798(3) 0.0460(3) 0.0283(2) 0.0379(10) Uani 1 1 d . . .
H22 H 0.2530 0.1051 0.0449 0.045 Uiso 1 1 calc R . .
C23 C 0.3400(3) 0.0583(3) -0.0375(3) 0.0505(12) Uani 1 1 d . . .
H23A H 0.3909 0.1105 -0.0135 0.061 Uiso 1 1 calc R . .
H23B H 0.3716 0.0020 -0.0508 0.061 Uiso 1 1 calc R . .
C24 C 0.2752(4) 0.0769(4) -0.1192(3) 0.0640(14) Uani 1 1 d . . .
H24A H 0.2502 0.1372 -0.1069 0.077 Uiso 1 1 calc R . .
H24B H 0.3145 0.0802 -0.1607 0.077 Uiso 1 1 calc R . .
C25 C 0.1900(4) 0.0013(4) -0.1568(3) 0.0701(16) Uani 1 1 d . . .
H25A H 0.2146 -0.0575 -0.1762 0.084 Uiso 1 1 calc R . .
H25B H 0.1482 0.0184 -0.2057 0.084 Uiso 1 1 calc R . .
C26 C 0.1300(3) -0.0121(4) -0.0922(3) 0.0542(12) Uani 1 1 d . . .
H26A H 0.0985 0.0440 -0.0782 0.065 Uiso 1 1 calc R . .
H26B H 0.0792 -0.0642 -0.1168 0.065 Uiso 1 1 calc R . .
C27 C 0.1940(3) -0.0316(3) -0.0120(3) 0.0455(11) Uani 1 1 d . . .
H27A H 0.2199 -0.0913 -0.0252 0.055 Uiso 1 1 calc R . .
H27B H 0.1543 -0.0369 0.0289 0.055 Uiso 1 1 calc R . .
C28 C 0.2815(3) 0.0222(3) 0.2047(2) 0.0398(10) Uani 1 1 d . . .
H28 H 0.3267 0.0505 0.2592 0.048 Uiso 1 1 calc R . .
C29 C 0.2456(3) -0.0745(3) 0.2153(3) 0.0506(12) Uani 1 1 d . . .
H29A H 0.3009 -0.1107 0.2255 0.061 Uiso 1 1 calc R . .
H29B H 0.2004 -0.1067 0.1630 0.061 Uiso 1 1 calc R . .
C30 C 0.1944(3) -0.0695(4) 0.2884(3) 0.0589(13) Uani 1 1 d . . .
H30A H 0.1690 -0.1325 0.2906 0.071 Uiso 1 1 calc R . .
H30B H 0.2415 -0.0440 0.3416 0.071 Uiso 1 1 calc R . .
C31 C 0.1110(4) -0.0088(4) 0.2784(3) 0.0633(14) Uani 1 1 d . . .
H31A H 0.0603 -0.0381 0.2287 0.076 Uiso 1 1 calc R . .
H31B H 0.0827 -0.0040 0.3278 0.076 Uiso 1 1 calc R . .
C32 C 0.1456(4) 0.0877(4) 0.2692(3) 0.0605(13) Uani 1 1 d . . .
H32A H 0.1898 0.1200 0.3221 0.073 Uiso 1 1 calc R . .
H32B H 0.0898 0.1232 0.2586 0.073 Uiso 1 1 calc R . .
C33 C 0.1982(3) 0.0844(3) 0.1969(3) 0.0446(11) Uani 1 1 d . . .
H33A H 0.2245 0.1477 0.1966 0.054 Uiso 1 1 calc R . .
H33B H 0.1513 0.0610 0.1432 0.054 Uiso 1 1 calc R . .
C34 C 0.4522(3) 0.1195(3) 0.1672(2) 0.0370(10) Uani 1 1 d . . .
H34 H 0.4848 0.1264 0.1211 0.044 Uiso 1 1 calc R . .
C35 C 0.5317(3) 0.0994(3) 0.2400(3) 0.0496(12) Uani 1 1 d . . .
H35A H 0.5571 0.0409 0.2211 0.060 Uiso 1 1 calc R . .
H35B H 0.5032 0.0924 0.2877 0.060 Uiso 1 1 calc R . .
C36 C 0.6160(3) 0.1798(4) 0.2687(3) 0.0641(15) Uani 1 1 d . . .
H36A H 0.6631 0.1677 0.3171 0.077 Uiso 1 1 calc R . .
H36B H 0.6492 0.1817 0.2229 0.077 Uiso 1 1 calc R . .
C37 C 0.5792(4) 0.2742(4) 0.2931(3) 0.0668(15) Uani 1 1 d . . .
H37A H 0.5538 0.2752 0.3437 0.080 Uiso 1 1 calc R . .
H37B H 0.6334 0.3235 0.3064 0.080 Uiso 1 1 calc R . .
C38 C 0.5002(4) 0.2931(3) 0.2228(3) 0.0577(13) Uani 1 1 d . . .
H38A H 0.5280 0.3005 0.1748 0.069 Uiso 1 1 calc R . .
H38B H 0.4750 0.3515 0.2423 0.069 Uiso 1 1 calc R . .
C39 C 0.4154(3) 0.2134(3) 0.1937(3) 0.0479(11) Uani 1 1 d . . .
H39A H 0.3828 0.2104 0.2398 0.058 Uiso 1 1 calc R . .
H39B H 0.3678 0.2266 0.1461 0.058 Uiso 1 1 calc R . .
C40 C 0.9364(3) -0.6350(3) 0.2986(2) 0.0361(10) Uani 1 1 d . . .
H40 H 1.0080 -0.6218 0.3154 0.043 Uiso 1 1 calc R . .
C41 C 0.8936(3) -0.5869(3) 0.3718(2) 0.0458(11) Uani 1 1 d . . .
H41A H 0.9162 -0.5202 0.3857 0.055 Uiso 1 1 calc R . .
H41B H 0.8226 -0.5939 0.3539 0.055 Uiso 1 1 calc R . .
C42 C 0.9243(4) -0.6291(4) 0.4507(3) 0.0572(13) Uani 1 1 d . . .
H42A H 0.9948 -0.6157 0.4723 0.069 Uiso 1 1 calc R . .
H42B H 0.8931 -0.5998 0.4946 0.069 Uiso 1 1 calc R . .
C43 C 0.8969(4) -0.7331(4) 0.4322(3) 0.0584(13) Uani 1 1 d . . .
H43A H 0.8260 -0.7464 0.4156 0.070 Uiso 1 1 calc R . .
H43B H 0.9199 -0.7575 0.4832 0.070 Uiso 1 1 calc R . .
C44 C 0.9405(4) -0.7817(4) 0.3620(3) 0.0578(13) Uani 1 1 d . . .
H44A H 0.9187 -0.8485 0.3492 0.069 Uiso 1 1 calc R . .
H44B H 1.0115 -0.7737 0.3805 0.069 Uiso 1 1 calc R . .
C45 C 0.9095(3) -0.7411(3) 0.2822(2) 0.0452(11) Uani 1 1 d . . .
H45A H 0.8391 -0.7553 0.2607 0.054 Uiso 1 1 calc R . .
H45B H 0.9408 -0.7713 0.2388 0.054 Uiso 1 1 calc R . .
C46 C 0.9747(3) -0.6286(3) 0.1283(2) 0.0401(10) Uani 1 1 d . . .
H46 H 0.9810 -0.5776 0.0974 0.048 Uiso 1 1 calc R . .
C47 C 1.0793(3) -0.6422(3) 0.1706(3) 0.0490(12) Uani 1 1 d . . .
H47A H 1.1103 -0.5843 0.2094 0.059 Uiso 1 1 calc R . .
H47B H 1.0773 -0.6909 0.2037 0.059 Uiso 1 1 calc R . .
C48 C 1.1398(3) -0.6692(4) 0.1063(3) 0.0606(14) Uani 1 1 d . . .
H48A H 1.2037 -0.6823 0.1354 0.073 Uiso 1 1 calc R . .
H48B H 1.1497 -0.6168 0.0789 0.073 Uiso 1 1 calc R . .
C49 C 1.0913(4) -0.7546(4) 0.0393(3) 0.0626(14) Uani 1 1 d . . .
H49A H 1.1303 -0.7672 -0.0028 0.075 Uiso 1 1 calc R . .
H49B H 1.0883 -0.8089 0.0656 0.075 Uiso 1 1 calc R . .
C50 C 0.9901(3) -0.7397(4) -0.0035(3) 0.0560(13) Uani 1 1 d . . .
H50A H 0.9593 -0.7965 -0.0439 0.067 Uiso 1 1 calc R . .
H50B H 0.9936 -0.6895 -0.0348 0.067 Uiso 1 1 calc R . .
C51 C 0.9284(3) -0.7145(3) 0.0609(3) 0.0519(12) Uani 1 1 d . . .
H51A H 0.8640 -0.7029 0.0316 0.062 Uiso 1 1 calc R . .
H51B H 0.9198 -0.7674 0.0882 0.062 Uiso 1 1 calc R . .
C52 C 0.9183(3) -0.4617(3) 0.2321(2) 0.0373(10) Uani 1 1 d . . .
H52 H 0.8766 -0.4429 0.2716 0.045 Uiso 1 1 calc R . .
C53 C 1.0219(3) -0.4194(3) 0.2796(3) 0.0462(11) Uani 1 1 d . . .
H53A H 1.0662 -0.4293 0.2418 0.055 Uiso 1 1 calc R . .
H53B H 1.0441 -0.4501 0.3270 0.055 Uiso 1 1 calc R . .
C54 C 1.0225(3) -0.3136(3) 0.3129(3) 0.0543(12) Uani 1 1 d . . .
H54A H 0.9817 -0.3040 0.3537 0.065 Uiso 1 1 calc R . .
H54B H 1.0888 -0.2863 0.3416 0.065 Uiso 1 1 calc R . .
C55 C 0.9841(4) -0.2646(3) 0.2394(3) 0.0625(14) Uani 1 1 d . . .
H55A H 0.9808 -0.1989 0.2621 0.075 Uiso 1 1 calc R . .
H55B H 1.0299 -0.2676 0.2026 0.075 Uiso 1 1 calc R . .
C56 C 0.8836(4) -0.3086(3) 0.1872(3) 0.0569(13) Uani 1 1 d . . .
H56A H 0.8651 -0.2790 0.1386 0.068 Uiso 1 1 calc R . .
H56B H 0.8357 -0.2977 0.2216 0.068 Uiso 1 1 calc R . .
C57 C 0.8829(3) -0.4140(3) 0.1564(3) 0.0461(11) Uani 1 1 d . . .
H57A H 0.9255 -0.4249 0.1170 0.055 Uiso 1 1 calc R . .
H57B H 0.8170 -0.4412 0.1264 0.055 Uiso 1 1 calc R . .
C58 C 0.3146(8) -0.4160(8) 0.1097(6) 0.171(4) Uiso 1 1 d . . .
H58A H 0.3384 -0.3743 0.0768 0.205 Uiso 1 1 calc R . .
H58B H 0.3638 -0.4091 0.1625 0.205 Uiso 1 1 calc R . .
C59 C 0.2229(6) -0.3808(6) 0.1318(5) 0.145(3) Uiso 1 1 d . . .
H59A H 0.2371 -0.3163 0.1608 0.218 Uiso 1 1 calc R . .
H59B H 0.2003 -0.4179 0.1681 0.218 Uiso 1 1 calc R . .
H59C H 0.1730 -0.3859 0.0806 0.218 Uiso 1 1 calc R . .
C60 C 0.3965(7) -0.5536(7) 0.0342(6) 0.148(3) Uiso 1 1 d . . .
H60A H 0.4162 -0.5198 -0.0064 0.177 Uiso 1 1 calc R . .
H60B H 0.4515 -0.5473 0.0828 0.177 Uiso 1 1 calc R . .
C61 C 0.3682(5) -0.6498(5) -0.0040(4) 0.114(2) Uiso 1 1 d . . .
H61A H 0.4228 -0.6771 -0.0215 0.171 Uiso 1 1 calc R . .
H61B H 0.3148 -0.6551 -0.0528 0.171 Uiso 1 1 calc R . .
H61C H 0.3479 -0.6823 0.0363 0.171 Uiso 1 1 calc R . .
O1 O 0.3103(4) -0.5143(4) 0.0618(3) 0.1309(18) Uiso 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'
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C1 Cu1 C2 128.86(17) . . ?
C1 Cu1 P1 124.23(12) . . ?
C2 Cu1 P1 106.85(12) . . ?
N2 Cu2 C3 106.11(16) . . ?
N2 Cu2 P2 133.44(12) . . ?
C3 Cu2 P2 120.08(12) . . ?
C3' Cu3 N3 0.0(4) 2_645 2_645 ?
C3' Cu3 N1 124.35(16) 2_645 . ?
N3 Cu3 N1 124.35(16) 2_645 . ?
C3' Cu3 P3 128.22(12) 2_645 . ?
N3 Cu3 P3 128.22(12) 2_645 . ?
N1 Cu3 P3 107.31(12) . . ?
C4 P1 C16 104.92(19) . . ?
C4 P1 C10 105.03(19) . . ?
C16 P1 C10 107.31(19) . . ?
C4 P1 Cu1 105.81(14) . . ?
C16 P1 Cu1 112.11(14) . . ?
C10 P1 Cu1 120.37(14) . . ?
C22 P2 C34 104.81(18) . . ?
C22 P2 C28 106.37(18) . . ?
C34 P2 C28 104.49(18) . . ?
C22 P2 Cu2 113.06(14) . . ?
C34 P2 Cu2 114.67(14) . . ?
C28 P2 Cu2 112.61(14) . . ?
C52 P3 C40 104.93(18) . . ?
C52 P3 C46 106.00(19) . . ?
C40 P3 C46 106.59(18) . . ?
C52 P3 Cu3 108.72(14) . . ?
C40 P3 Cu3 111.88(13) . . ?
C46 P3 Cu3 117.83(13) . . ?
C1 N1 Cu3 168.3(4) . . ?
C2 N2 Cu2 170.1(4) . . ?
C3 N3 Cu3 173.2(4) . 2_645 ?
N1 C1 Cu1 176.7(4) . . ?
N2 C2 Cu1 176.5(4) . . ?
N3 C3 Cu2 162.2(4) . . ?
C5 C4 C9 110.5(3) . . ?
C5 C4 P1 117.9(3) . . ?
C9 C4 P1 109.1(3) . . ?
C4 C5 C6 109.9(4) . . ?
C7 C6 C5 111.5(4) . . ?
C8 C7 C6 111.3(4) . . ?
C7 C8 C9 112.0(4) . . ?
C8 C9 C4 111.4(4) . . ?
C11 C10 C15 111.4(4) . . ?
C11 C10 P1 112.5(3) . . ?
C15 C10 P1 118.0(3) . . ?
C10 C11 C12 112.5(4) . . ?
C11 C12 C13 111.6(4) . . ?
C14 C13 C12 111.7(4) . . ?
C13 C14 C15 111.8(4) . . ?
C10 C15 C14 112.3(4) . . ?
C17 C16 C21 109.0(3) . . ?
C17 C16 P1 109.5(3) . . ?
C21 C16 P1 110.6(3) . . ?
C18 C17 C16 112.3(4) . . ?
C19 C18 C17 110.9(4) . . ?
C20 C19 C18 110.7(4) . . ?
C19 C20 C21 111.0(4) . . ?
C20 C21 C16 111.6(4) . . ?
C23 C22 C27 109.5(3) . . ?
C23 C22 P2 110.8(3) . . ?
C27 C22 P2 110.7(3) . . ?
C24 C23 C22 111.3(4) . . ?
C25 C24 C23 112.2(4) . . ?
C24 C25 C26 111.4(4) . . ?
C27 C26 C25 111.1(4) . . ?
C26 C27 C22 112.4(4) . . ?
C29 C28 C33 110.7(4) . . ?
C29 C28 P2 112.6(3) . . ?
C33 C28 P2 117.4(3) . . ?
C28 C29 C30 112.1(4) . . ?
C31 C30 C29 111.6(4) . . ?
C32 C31 C30 111.3(4) . . ?
C31 C32 C33 111.9(4) . . ?
C32 C33 C28 112.4(4) . . ?
C39 C34 C35 110.5(3) . . ?
C39 C34 P2 116.4(3) . . ?
C35 C34 P2 110.6(3) . . ?
C34 C35 C36 110.6(4) . . ?
C37 C36 C35 111.7(4) . . ?
C38 C37 C36 111.6(4) . . ?
C37 C38 C39 112.0(4) . . ?
C34 C39 C38 111.1(4) . . ?
C45 C40 C41 109.7(3) . . ?
C45 C40 P3 109.9(3) . . ?
C41 C40 P3 111.7(3) . . ?
C42 C41 C40 111.3(4) . . ?
C43 C42 C41 112.0(4) . . ?
C42 C43 C44 111.4(4) . . ?
C43 C44 C45 110.4(4) . . ?
C44 C45 C40 112.6(4) . . ?
C51 C46 C47 110.2(4) . . ?
C51 C46 P3 111.8(3) . . ?
C47 C46 P3 116.9(3) . . ?
C48 C47 C46 111.9(4) . . ?
C47 C48 C49 112.0(4) . . ?
C50 C49 C48 111.0(4) . . ?
C49 C50 C51 111.0(4) . . ?
C46 C51 C50 112.2(4) . . ?
C53 C52 C57 110.0(3) . . ?
C53 C52 P3 118.7(3) . . ?
C57 C52 P3 111.1(3) . . ?
C52 C53 C54 109.6(4) . . ?
C55 C54 C53 110.4(4) . . ?
C56 C55 C54 112.6(4) . . ?
C55 C56 C57 111.1(4) . . ?
C56 C57 C52 110.5(3) . . ?
O1 C58 C59 119.5(9) . . ?
C61 C60 O1 107.7(8) . . ?
C58 O1 C60 123.0(7) . . ?
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 C1 1.918(5) . ?
Cu1 C2 1.931(5) . ?
Cu1 P1 2.2636(13) . ?
Cu2 N2 1.925(4) . ?
Cu2 C3 1.937(4) . ?
Cu2 P2 2.2153(13) . ?
Cu3 C3' 1.922(5) 2_645 ?
Cu3 N3 1.922(5) 2_645 ?
Cu3 N1 1.933(4) . ?
Cu3 P3 2.2551(13) . ?
P1 C4 1.848(4) . ?
P1 C16 1.848(4) . ?
P1 C10 1.864(4) . ?
P2 C22 1.851(4) . ?
P2 C34 1.852(4) . ?
P2 C28 1.864(4) . ?
P3 C52 1.845(4) . ?
P3 C40 1.849(4) . ?
P3 C46 1.862(4) . ?
N1 C1 1.140(5) . ?
N2 C2 1.156(5) . ?
N3 C3 1.148(5) . ?
N3 Cu3 1.922(5) 2_645 ?
C4 C5 1.535(5) . ?
C4 C9 1.540(6) . ?
C5 C6 1.539(6) . ?
C6 C7 1.524(7) . ?
C7 C8 1.507(7) . ?
C8 C9 1.510(6) . ?
C10 C11 1.506(6) . ?
C10 C15 1.508(6) . ?
C11 C12 1.506(6) . ?
C12 C13 1.516(7) . ?
C13 C14 1.506(7) . ?
C14 C15 1.518(6) . ?
C16 C17 1.538(6) . ?
C16 C21 1.538(6) . ?
C17 C18 1.523(6) . ?
C18 C19 1.517(6) . ?
C19 C20 1.510(7) . ?
C20 C21 1.516(6) . ?
C22 C23 1.535(6) . ?
C22 C27 1.539(5) . ?
C23 C24 1.531(6) . ?
C24 C25 1.511(7) . ?
C25 C26 1.519(7) . ?
C26 C27 1.511(5) . ?
C28 C29 1.514(6) . ?
C28 C33 1.524(6) . ?
C29 C30 1.519(6) . ?
C30 C31 1.511(6) . ?
C31 C32 1.499(7) . ?
C32 C33 1.523(6) . ?
C34 C39 1.517(6) . ?
C34 C35 1.536(5) . ?
C35 C36 1.539(6) . ?
C36 C37 1.516(7) . ?
C37 C38 1.497(7) . ?
C38 C39 1.536(6) . ?
C40 C45 1.526(6) . ?
C40 C41 1.537(5) . ?
C41 C42 1.525(6) . ?
C42 C43 1.495(7) . ?
C43 C44 1.507(6) . ?
C44 C45 1.524(6) . ?
C46 C51 1.514(6) . ?
C46 C47 1.527(6) . ?
C47 C48 1.508(6) . ?
C48 C49 1.513(7) . ?
C49 C50 1.493(6) . ?
C50 C51 1.517(6) . ?
C52 C53 1.524(6) . ?
C52 C57 1.538(5) . ?
C53 C54 1.536(6) . ?
C54 C55 1.529(6) . ?
C55 C56 1.516(7) . ?
C56 C57 1.524(6) . ?
C58 O1 1.492(11) . ?
C58 C59 1.508(11) . ?
C60 C61 1.419(10) . ?
C60 O1 1.494(9) . ?
