#------------------------------------------------------------------------------
#$Date: 2019-11-25 13:51:18 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241020 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/06/4130627.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_4130627
loop_
_publ_author_name
'Zall, Christopher M.'
'Linehan, John C.'
'Appel, Aaron M.'
_publ_section_title
;
 Triphosphine-Ligated Copper Hydrides for CO2 Hydrogenation: Structure,
 Reactivity, and Thermodynamic Studies.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9968
_journal_page_last               9977
_journal_paper_doi               10.1021/jacs.6b05349
_journal_volume                  138
_journal_year                    2016
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C82 H79 Cu2 P6'
_chemical_formula_sum            'C82 H79 Cu2 P6'
_chemical_formula_weight         1377.35
_chemical_name_common            '[(p3Cu)2H]PF6'
_space_group_crystal_system      trigonal
_space_group_IT_number           149
_space_group_name_Hall           'P 3 2'
_space_group_name_H-M_alt        'P 3 1 2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   21.6406(13)
_cell_length_b                   21.6406(13)
_cell_length_c                   16.2448(11)
_cell_measurement_reflns_used    9557
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      21.69
_cell_measurement_theta_min      2.26
_cell_volume                     6588.5(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            65812
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.121
_diffrn_reflns_theta_max         25.121
_diffrn_reflns_theta_min         1.086
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_description       Block
_exptl_crystal_F_000             2157
_exptl_crystal_size_max          0.392
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.730
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7844
_refine_ls_number_restraints     700
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1273
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1216P)²+7.2468P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.2230
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                4930
_reflns_number_total             7844
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja6b05349_si_002.cif
_cod_data_source_block           Zall016_sad_sq
_cod_original_cell_volume        6588.5(9)
_cod_database_code               4130627
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z'
'x, x-y, -z'
'-x+y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.0000 0.40632(11) 0.0343(5) Uani 1 3 d S T P . .
H1 H 0.0000 0.0000 0.5000 0.041 Uiso 1 6 d S U P . .
P1 P 0.0465(13) 0.100(3) 0.327(4) 0.061(2) Uani 0.429(4) 1 d D U P A 1
C1 C 0.0576(15) 0.0781(7) 0.220(2) 0.058(9) Uani 0.429(4) 1 d D U P A 1
H1A H 0.0533 0.1113 0.1813 0.069 Uiso 0.429(4) 1 calc R U P A 1
H1B H 0.1057 0.0840 0.2129 0.069 Uiso 0.429(4) 1 calc R U P A 1
C4 C 0.1355(14) 0.1804(15) 0.337(2) 0.083(8) Uani 0.429(4) 1 d DG U P A 1
C5 C 0.1706(18) 0.2254(19) 0.2713(19) 0.100(8) Uani 0.429(4) 1 d DG U P A 1
H5A H 0.1507 0.2133 0.2176 0.120 Uiso 0.429(4) 1 calc R U P A 1
C6 C 0.2347(18) 0.2883(18) 0.284(2) 0.110(9) Uani 0.429(4) 1 d DG U P A 1
H6A H 0.2587 0.3191 0.2390 0.132 Uiso 0.429(4) 1 calc R U P A 1
C7 C 0.2638(16) 0.3061(15) 0.363(2) 0.106(9) Uani 0.429(4) 1 d DG U P A 1
H7A H 0.3076 0.3491 0.3713 0.127 Uiso 0.429(4) 1 calc R U P A 1
C8 C 0.2287(18) 0.2611(18) 0.428(2) 0.110(9) Uani 0.429(4) 1 d DG U P A 1
H8A H 0.2485 0.2733 0.4822 0.132 Uiso 0.429(4) 1 calc R U P A 1
C9 C 0.1645(16) 0.1982(17) 0.416(2) 0.094(8) Uani 0.429(4) 1 d DG U P A 1
H9A H 0.1405 0.1675 0.4608 0.113 Uiso 0.429(4) 1 calc R U P A 1
C10 C -0.015(2) 0.136(2) 0.3148(19) 0.070(6) Uani 0.429(4) 1 d DG U P A 1
C11 C -0.008(2) 0.178(2) 0.2463(17) 0.086(8) Uani 0.429(4) 1 d DG U P A 1
H11A H 0.0192 0.1774 0.2002 0.103 Uiso 0.429(4) 1 calc R U P A 1
C12 C -0.040(2) 0.2196(19) 0.2454(18) 0.082(8) Uani 0.429(4) 1 d DG U P A 1
H12A H -0.0347 0.2481 0.1985 0.099 Uiso 0.429(4) 1 calc R U P A 1
C13 C -0.0789(19) 0.2200(18) 0.313(2) 0.085(8) Uani 0.429(4) 1 d DG U P A 1
H13A H -0.1008 0.2487 0.3122 0.102 Uiso 0.429(4) 1 calc R U P A 1
C14 C -0.086(2) 0.1784(19) 0.381(2) 0.095(8) Uani 0.429(4) 1 d DG U P A 1
H14A H -0.1130 0.1786 0.4276 0.114 Uiso 0.429(4) 1 calc R U P A 1
C15 C -0.054(2) 0.1364(17) 0.3824(18) 0.077(7) Uani 0.429(4) 1 d DG U P A 1
H15A H -0.0592 0.1080 0.4292 0.093 Uiso 0.429(4) 1 calc R U P A 1
P01 P 0.0482(14) 0.103(3) 0.333(4) 0.061(2) Uani 0.418(4) 1 d D U P A 2
C01 C -0.0010(14) 0.0692(8) 0.222(2) 0.070(10) Uani 0.418(4) 1 d D U P A 2
H01A H -0.0508 0.0593 0.2258 0.084 Uiso 0.418(4) 1 calc R U P A 2
H01B H 0.0243 0.1064 0.1799 0.084 Uiso 0.418(4) 1 calc R U P A 2
C04 C 0.1469(16) 0.1518(14) 0.329(2) 0.083(8) Uani 0.418(4) 1 d DG U P A 2
C05 C 0.2019(18) 0.1904(17) 0.273(2) 0.100(8) Uani 0.418(4) 1 d DG U P A 2
H05A H 0.2155 0.1661 0.2348 0.120 Uiso 0.418(4) 1 calc R U P A 2
C06 C 0.2369(17) 0.2645(17) 0.273(3) 0.110(9) Uani 0.418(4) 1 d DG U P A 2
H06A H 0.2744 0.2909 0.2354 0.132 Uiso 0.418(4) 1 calc R U P A 2
C07 C 0.217(2) 0.3000(14) 0.329(3) 0.106(9) Uani 0.418(4) 1 d DG U P A 2
H07A H 0.2409 0.3507 0.3295 0.127 Uiso 0.418(4) 1 calc R U P A 2
C08 C 0.162(2) 0.261(2) 0.385(2) 0.110(9) Uani 0.418(4) 1 d DG U P A 2
H08A H 0.1484 0.2857 0.4230 0.132 Uiso 0.418(4) 1 calc R U P A 2
C09 C 0.1270(16) 0.187(2) 0.384(2) 0.094(8) Uani 0.418(4) 1 d DG U P A 2
H09A H 0.0895 0.1609 0.4224 0.113 Uiso 0.418(4) 1 calc R U P A 2
C010 C -0.034(2) 0.1415(16) 0.346(2) 0.070(6) Uani 0.418(4) 1 d DG U P A 2
C011 C -0.043(2) 0.181(2) 0.2841(16) 0.086(8) Uani 0.418(4) 1 d DG U P A 2
H11B H -0.0536 0.1622 0.2297 0.103 Uiso 0.418(4) 1 calc R U P A 2
C012 C -0.036(2) 0.2463(19) 0.3019(17) 0.082(8) Uani 0.418(4) 1 d DG U P A 2
H12B H -0.0428 0.2729 0.2596 0.099 Uiso 0.418(4) 1 calc R U P A 2
C013 C -0.0208(19) 0.2731(15) 0.3817(19) 0.085(8) Uani 0.418(4) 1 d DG U P A 2
H13B H -0.0165 0.3181 0.3938 0.102 Uiso 0.418(4) 1 calc R U P A 2
C014 C -0.012(2) 0.2341(17) 0.4436(15) 0.095(8) Uani 0.418(4) 1 d DG U P A 2
H14B H -0.0010 0.2524 0.4981 0.114 Uiso 0.418(4) 1 calc R U P A 2
C015 C -0.018(2) 0.1683(16) 0.4258(17) 0.077(7) Uani 0.418(4) 1 d DG U P A 2
H15B H -0.0118 0.1417 0.4681 0.093 Uiso 0.418(4) 1 calc R U P A 2
P1' P 0.0059(17) 0.0965(15) 0.3315(18) 0.061(2) Uani 0.152(4) 1 d D U P A 3
C1' C -0.0278(11) 0.0491(9) 0.232(3) 0.070(10) Uani 0.152(4) 1 d D U P A 3
H1'A H -0.0803 0.0197 0.2363 0.084 Uiso 0.152(4) 1 calc R U P A 3
H1'B H -0.0176 0.0857 0.1892 0.084 Uiso 0.152(4) 1 calc R U P A 3
C4' C 0.101(2) 0.167(4) 0.319(6) 0.083(8) Uani 0.152(4) 1 d DG U P A 3
C5' C 0.145(4) 0.179(5) 0.251(6) 0.14(3) Uani 0.152(4) 1 d DG U P A 3
H5'A H 0.1282 0.1461 0.2064 0.173 Uiso 0.152(4) 1 calc R U P A 3
C6' C 0.213(4) 0.238(5) 0.249(6) 0.11(3) Uani 0.152(4) 1 d DG U P A 3
H6'A H 0.2432 0.2456 0.2024 0.134 Uiso 0.152(4) 1 calc R U P A 3
C7' C 0.238(3) 0.286(4) 0.314(7) 0.106(9) Uani 0.152(4) 1 d DG U P A 3
H7'A H 0.2847 0.3261 0.3125 0.127 Uiso 0.152(4) 1 calc R U P A 3
C8' C 0.194(4) 0.274(5) 0.382(6) 0.14(3) Uani 0.152(4) 1 d DG U P A 3
H8'A H 0.2113 0.3071 0.4266 0.174 Uiso 0.152(4) 1 calc R U P A 3
C9' C 0.126(4) 0.215(5) 0.384(5) 0.078(19) Uani 0.152(4) 1 d DG U P A 3
H9'A H 0.0963 0.2075 0.4305 0.093 Uiso 0.152(4) 1 calc R U P A 3
C10' C -0.044(5) 0.145(6) 0.336(5) 0.070(6) Uani 0.152(4) 1 d DG U P A 3
C11' C -0.030(5) 0.171(6) 0.256(5) 0.086(8) Uani 0.152(4) 1 d DG U P A 3
H11C H 0.0051 0.1680 0.2245 0.103 Uiso 0.152(4) 1 calc R U P A 3
C12' C -0.068(5) 0.201(5) 0.222(4) 0.082(8) Uani 0.152(4) 1 d DG U P A 3
H12C H -0.0588 0.2186 0.1676 0.099 Uiso 0.152(4) 1 calc R U P A 3
C13' C -0.120(4) 0.205(5) 0.269(5) 0.085(8) Uani 0.152(4) 1 d DG U P A 3
H13C H -0.1461 0.2255 0.2456 0.102 Uiso 0.152(4) 1 calc R U P A 3
C14' C -0.134(4) 0.179(5) 0.349(4) 0.095(8) Uani 0.152(4) 1 d DG U P A 3
H14C H -0.1694 0.1819 0.3806 0.114 Uiso 0.152(4) 1 calc R U P A 3
C15' C -0.096(5) 0.149(5) 0.383(4) 0.077(7) Uani 0.152(4) 1 d DG U P A 3
H15C H -0.1055 0.1313 0.4375 0.093 Uiso 0.152(4) 1 calc R U P A 3
C2 C 0.0000 0.0000 0.1985(7) 0.065(5) Uani 1 3 d DS TU P . .
C3 C 0.0000 0.0000 0.1017(7) 0.113(10) Uani 1 3 d DS TU P A .
H3A H -0.0125 0.0351 0.0816 0.170 Uiso 0.3333 1 calc R U P . .
H3B H 0.0475 0.0125 0.0816 0.170 Uiso 0.3333 1 calc R U P . .
H3C H -0.0351 -0.0475 0.0816 0.170 Uiso 0.3333 1 calc R U P . .
Cu2 Cu 0.6667 0.3333 0.0953(2) 0.0350(9) Uani 1 3 d S TU P B .
H2 H 0.6667 0.3333 0.0000 0.042 Uiso 1 6 d S U P . .
P2 P 0.6056(3) 0.3740(3) 0.1727(2) 0.0490(12) Uani 1 1 d . U . . .
C16 C 0.6400(8) 0.3848(6) 0.2796(8) 0.050(5) Uani 1 1 d D U . . .
H16A H 0.6798 0.4344 0.2860 0.060 Uiso 1 1 calc R U . . .
H16B H 0.6016 0.3787 0.3177 0.060 Uiso 1 1 calc R U . . .
C17 C 0.6667 0.3333 0.3073(8) 0.050(6) Uani 1 3 d DS TU P . .
C18 C 0.6667 0.3333 0.4041(8) 0.103(14) Uani 1 3 d DS TU P . .
H18A H 0.6182 0.3168 0.4242 0.155 Uiso 0.3333 1 calc R U P . .
H18B H 0.6832 0.3014 0.4242 0.155 Uiso 0.3333 1 calc R U P . .
H18C H 0.6986 0.3818 0.4242 0.155 Uiso 0.3333 1 calc R U P . .
C19 C 0.5134(18) 0.318(2) 0.174(2) 0.049(5) Uani 0.43(2) 1 d DG U P B 1
C20 C 0.472(2) 0.295(2) 0.245(2) 0.052(8) Uani 0.43(2) 1 d DG U P B 1
H20A H 0.4946 0.3093 0.2972 0.062 Uiso 0.43(2) 1 calc R U P B 1
C21 C 0.399(2) 0.252(3) 0.239(2) 0.086(13) Uani 0.43(2) 1 d DG U P B 1
H21A H 0.3706 0.2365 0.2880 0.104 Uiso 0.43(2) 1 calc R U P B 1
C22 C 0.3661(17) 0.231(3) 0.163(3) 0.074(7) Uani 0.43(2) 1 d DG U P B 1
H22A H 0.3157 0.2015 0.1590 0.088 Uiso 0.43(2) 1 calc R U P B 1
C23 C 0.407(2) 0.254(3) 0.092(2) 0.102(14) Uani 0.43(2) 1 d DG U P B 1
H23A H 0.3849 0.2394 0.0391 0.122 Uiso 0.43(2) 1 calc R U P B 1
C24 C 0.481(2) 0.297(3) 0.097(2) 0.12(2) Uani 0.43(2) 1 d DG U P B 1
H24A H 0.5088 0.3123 0.0483 0.147 Uiso 0.43(2) 1 calc R U P B 1
C19' C 0.5121(14) 0.3151(16) 0.187(2) 0.049(5) Uani 0.57(2) 1 d DG . P B 2
C20' C 0.4736(17) 0.3214(14) 0.2516(18) 0.052(8) Uani 0.57(2) 1 d DG . P B 2
H20B H 0.4975 0.3565 0.2929 0.062 Uiso 0.57(2) 1 calc R U P B 2
C21' C 0.4002(16) 0.2763(19) 0.2559(18) 0.086(13) Uani 0.57(2) 1 d DG . P B 2
H21B H 0.3739 0.2806 0.3002 0.104 Uiso 0.57(2) 1 calc R U P B 2
C22' C 0.3652(13) 0.2249(19) 0.195(2) 0.074(7) Uani 0.57(2) 1 d DG . P B 2
H22B H 0.3150 0.1941 0.1984 0.088 Uiso 0.57(2) 1 calc R U P B 2
C23' C 0.4037(15) 0.2186(18) 0.1306(19) 0.102(14) Uani 0.57(2) 1 d DG . P B 2
H23B H 0.3798 0.1835 0.0893 0.122 Uiso 0.57(2) 1 calc R U P B 2
C24' C 0.4771(15) 0.2637(19) 0.1263(18) 0.12(2) Uani 0.57(2) 1 d DG . P B 2
H24B H 0.5034 0.2594 0.0820 0.147 Uiso 0.57(2) 1 calc R U P B 2
C25 C 0.611(2) 0.4614(16) 0.150(2) 0.056(5) Uani 0.43(2) 1 d DG U P B 1
C26 C 0.5784(19) 0.4913(18) 0.195(2) 0.076(8) Uani 0.43(2) 1 d DG U P B 1
H26A H 0.5462 0.4648 0.2381 0.092 Uiso 0.43(2) 1 calc R U P B 1
C27 C 0.592(2) 0.5600(18) 0.177(2) 0.091(8) Uani 0.43(2) 1 d DG U P B 1
H27A H 0.5698 0.5804 0.2081 0.109 Uiso 0.43(2) 1 calc R U P B 1
C28 C 0.640(2) 0.5987(15) 0.114(2) 0.095(8) Uani 0.43(2) 1 d DG U P B 1
H28A H 0.6491 0.6456 0.1023 0.114 Uiso 0.43(2) 1 calc R U P B 1
C29 C 0.673(2) 0.5688(19) 0.069(2) 0.100(9) Uani 0.43(2) 1 d DG U P B 1
H29A H 0.7048 0.5953 0.0263 0.120 Uiso 0.43(2) 1 calc R U P B 1
C30 C 0.659(2) 0.5002(19) 0.087(2) 0.073(7) Uani 0.43(2) 1 d DG U P B 1
H30A H 0.6812 0.4797 0.0563 0.088 Uiso 0.43(2) 1 calc R U P B 1
C25' C 0.6122(16) 0.4587(13) 0.1625(16) 0.056(5) Uani 0.57(2) 1 d DG U P B 2
C26' C 0.608(2) 0.4984(17) 0.2273(13) 0.076(8) Uani 0.57(2) 1 d DG U P B 2
H26B H 0.6047 0.4821 0.2823 0.092 Uiso 0.57(2) 1 calc R U P B 2
C27' C 0.609(2) 0.5619(16) 0.2117(15) 0.091(8) Uani 0.57(2) 1 d DG U P B 2
H27B H 0.6058 0.5890 0.2560 0.109 Uiso 0.57(2) 1 calc R U P B 2
C28' C 0.6135(18) 0.5857(13) 0.1312(18) 0.095(8) Uani 0.57(2) 1 d DG U P B 2
H28B H 0.6139 0.6290 0.1205 0.114 Uiso 0.57(2) 1 calc R U P B 2
C29' C 0.6177(19) 0.5460(14) 0.0663(13) 0.100(9) Uani 0.57(2) 1 d DG U P B 2
H29B H 0.6210 0.5623 0.0113 0.120 Uiso 0.57(2) 1 calc R U P B 2
C30' C 0.6170(15) 0.4825(13) 0.0820(14) 0.073(7) Uani 0.57(2) 1 d DG U P B 2
H30B H 0.6199 0.4554 0.0376 0.088 Uiso 0.57(2) 1 calc R U P B 2
Cu3 Cu 0.3333 0.6667 0.0953(2) 0.0420(9) Uani 1 3 d S TU P C .
H3 H 0.3333 0.6667 0.0000 0.050 Uiso 1 6 d S U P . .
P3 P 0.2308(2) 0.6069(3) 0.1726(3) 0.0471(11) Uani 1 1 d D U . . .
C31 C 0.2545(9) 0.638(4) 0.2771(16) 0.058(5) Uani 0.5506 1 d D U P C 1
H31A H 0.2431 0.6764 0.2861 0.069 Uiso 0.5506 1 calc R U P C 1
H31B H 0.2235 0.5982 0.3144 0.069 Uiso 0.5506 1 calc R U P C 1
C31' C 0.2565(17) 0.637(5) 0.277(2) 0.058(5) Uani 0.4494 1 d D U P C 2
H31C H 0.2440 0.6748 0.2876 0.069 Uiso 0.4494 1 calc R U P C 2
H31D H 0.2263 0.5968 0.3139 0.069 Uiso 0.4494 1 calc R U P C 2
C32 C 0.3333 0.6667 0.3037(8) 0.054(3) Uani 1 3 d DS TU P . .
C33 C 0.3333 0.6667 0.4004(7) 0.041(4) Uani 1 3 d DS TU P C .
H33A H 0.3822 0.6854 0.4205 0.062 Uiso 0.3333 1 calc R U P . .
H33B H 0.3146 0.6968 0.4205 0.062 Uiso 0.3333 1 calc R U P . .
H33C H 0.3032 0.6178 0.4205 0.062 Uiso 0.3333 1 calc R U P . .
C34 C 0.1973(15) 0.5077(11) 0.1812(19) 0.058(5) Uani 0.5506 1 d DG U P C 1
C35 C 0.1517(17) 0.4621(15) 0.2414(17) 0.075(6) Uani 0.5506 1 d DG U P C 1
H35A H 0.1347 0.4801 0.2837 0.089 Uiso 0.5506 1 calc R U P C 1
C36 C 0.1310(16) 0.3900(14) 0.2398(15) 0.076(6) Uani 0.5506 1 d DG U P C 1
H36A H 0.0998 0.3588 0.2810 0.091 Uiso 0.5506 1 calc R U P C 1
C37 C 0.1559(16) 0.3637(11) 0.1780(18) 0.077(7) Uani 0.5506 1 d DG U P C 1
H37A H 0.1418 0.3145 0.1769 0.092 Uiso 0.5506 1 calc R U P C 1
C38 C 0.2015(14) 0.4094(13) 0.1178(16) 0.080(7) Uani 0.5506 1 d DG U P C 1
H38A H 0.2185 0.3913 0.0755 0.096 Uiso 0.5506 1 calc R U P C 1
C39 C 0.2222(12) 0.4814(12) 0.1194(16) 0.061(7) Uani 0.5506 1 d DG U P C 1
H39A H 0.2534 0.5126 0.0782 0.074 Uiso 0.5506 1 calc R U P C 1
C34' C 0.1928(19) 0.5117(14) 0.180(2) 0.058(5) Uani 0.4494 1 d DG U P C 2
C35' C 0.170(2) 0.4792(19) 0.256(2) 0.075(6) Uani 0.4494 1 d DG U P C 2
H35B H 0.1756 0.5073 0.3038 0.089 Uiso 0.4494 1 calc R U P C 2
C36' C 0.139(2) 0.406(2) 0.2634(17) 0.076(6) Uani 0.4494 1 d DG U P C 2
H36B H 0.1230 0.3833 0.3156 0.091 Uiso 0.4494 1 calc R U P C 2
C37' C 0.130(2) 0.3645(14) 0.194(2) 0.077(7) Uani 0.4494 1 d DG U P C 2
H37B H 0.1091 0.3141 0.1988 0.092 Uiso 0.4494 1 calc R U P C 2
C38' C 0.1533(19) 0.3970(16) 0.1177(18) 0.080(7) Uani 0.4494 1 d DG U P C 2
H38B H 0.1477 0.3690 0.0703 0.096 Uiso 0.4494 1 calc R U P C 2
C39' C 0.1846(16) 0.4707(16) 0.1107(19) 0.061(7) Uani 0.4494 1 d DG U P C 2
H39B H 0.2002 0.4929 0.0585 0.074 Uiso 0.4494 1 calc R U P C 2
C40 C 0.1454(14) 0.6052(17) 0.1617(18) 0.070(5) Uani 0.5506 1 d DG U P C 1
C41 C 0.1047(19) 0.611(2) 0.2238(14) 0.078(7) Uani 0.5506 1 d DG U P C 1
H41A H 0.1226 0.6220 0.2785 0.093 Uiso 0.5506 1 calc R U P C 1
C42 C 0.0379(17) 0.6024(17) 0.2059(16) 0.093(6) Uani 0.5506 1 d DG U P C 1
H42A H 0.0101 0.6067 0.2484 0.112 Uiso 0.5506 1 calc R U P C 1
C43 C 0.0117(11) 0.5870(13) 0.1259(19) 0.088(7) Uani 0.5506 1 d DG U P C 1
H43A H -0.0340 0.5808 0.1137 0.105 Uiso 0.5506 1 calc R U P C 1
C44 C 0.0523(13) 0.5807(13) 0.0638(15) 0.093(7) Uani 0.5506 1 d DG U P C 1
H44A H 0.0345 0.5701 0.0092 0.112 Uiso 0.5506 1 calc R U P C 1
C45 C 0.1192(12) 0.5897(14) 0.0817(16) 0.089(7) Uani 0.5506 1 d DG U P C 1
H45A H 0.1470 0.5854 0.0393 0.106 Uiso 0.5506 1 calc R U P C 1
C40' C 0.1549(18) 0.618(2) 0.159(2) 0.070(5) Uani 0.4494 1 d DG U P C 2
C41' C 0.102(2) 0.593(2) 0.219(2) 0.078(7) Uani 0.4494 1 d DG U P C 2
H41B H 0.1074 0.5722 0.2682 0.093 Uiso 0.4494 1 calc R U P C 2
C42' C 0.041(2) 0.597(2) 0.207(2) 0.093(6) Uani 0.4494 1 d DG U P C 2
H42B H 0.0044 0.5799 0.2475 0.112 Uiso 0.4494 1 calc R U P C 2
C43' C 0.0326(15) 0.6272(19) 0.135(3) 0.088(7) Uani 0.4494 1 d DG U P C 2
H43B H -0.0092 0.6303 0.1262 0.105 Uiso 0.4494 1 calc R U P C 2
C44' C 0.0857(18) 0.653(2) 0.075(2) 0.093(7) Uani 0.4494 1 d DG U P C 2
H44B H 0.0802 0.6731 0.0257 0.112 Uiso 0.4494 1 calc R U P C 2
C45' C 0.1469(16) 0.648(2) 0.087(2) 0.089(7) Uani 0.4494 1 d DG U P C 2
H45B H 0.1832 0.6654 0.0464 0.106 Uiso 0.4494 1 calc R U P C 2
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'
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'
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
P01 Cu1 P01 94.8(19) 2 3
P01 Cu1 P01 94.8(19) 2 .
P01 Cu1 P01 94.8(19) 3 .
P1 Cu1 P1 91.3(19) . 2
P1 Cu1 P1 91.3(19) . 3
P1 Cu1 P1 91.3(19) 2 3
P1' Cu1 P1' 95.9(10) . 2
P1' Cu1 P1' 95.9(10) . 3
P1' Cu1 P1' 95.9(10) 2 3
P01 Cu1 Cu1 121.8(14) 2 4_556
P01 Cu1 Cu1 121.8(14) 3 4_556
P01 Cu1 Cu1 121.8(14) . 4_556
P1 Cu1 Cu1 124.4(13) . 4_556
P1 Cu1 Cu1 124.4(13) 2 4_556
P1 Cu1 Cu1 124.4(13) 3 4_556
P1' Cu1 Cu1 120.9(7) . 4_556
P1' Cu1 Cu1 120.9(7) 2 4_556
P1' Cu1 Cu1 120.9(7) 3 4_556
P01 Cu1 H1 121.8(14) 2 .
P01 Cu1 H1 121.8(14) 3 .
P01 Cu1 H1 121.8(14) . .
P1 Cu1 H1 124.4(13) . .
P1 Cu1 H1 124.4(13) 2 .
P1 Cu1 H1 124.4(13) 3 .
P1' Cu1 H1 120.9(7) . .
P1' Cu1 H1 120.9(7) 2 .
P1' Cu1 H1 120.9(7) 3 .
Cu1 Cu1 H1 0.0 4_556 .
C4 P1 C1 97(2) . .
C4 P1 C10 104(3) . .
C1 P1 C10 103(3) . .
C4 P1 Cu1 127(3) . .
C1 P1 Cu1 110(2) . .
C10 P1 Cu1 113(2) . .
C2 C1 P1 111(2) . .
C2 C1 H1A 109.5 . .
P1 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
P1 C1 H1B 109.5 . .
H1A C1 H1B 108.1 . .
C5 C4 C9 120.0 . .
C5 C4 P1 123(3) . .
C9 C4 P1 117(3) . .
C4 C5 C6 120.0 . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C7 C6 C5 120.0 . .
C7 C6 H6A 120.0 . .
C5 C6 H6A 120.0 . .
C6 C7 C8 120.0 . .
C6 C7 H7A 120.0 . .
C8 C7 H7A 120.0 . .
C9 C8 C7 120.0 . .
C9 C8 H8A 120.0 . .
C7 C8 H8A 120.0 . .
C8 C9 C4 120.0 . .
C8 C9 H9A 120.0 . .
C4 C9 H9A 120.0 . .
C11 C10 C15 120.0 . .
C11 C10 P1 119(3) . .
C15 C10 P1 119(3) . .
C10 C11 C12 120.0 . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C13 C12 C11 120.0 . .
C13 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 H13A 120.0 . .
C14 C13 H13A 120.0 . .
C15 C14 C13 120.0 . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
C14 C15 C10 120.0 . .
C14 C15 H15A 120.0 . .
C10 C15 H15A 120.0 . .
C04 P01 C09 42.7(8) . .
C04 P01 C01 115(3) . .
C09 P01 C01 140(3) . .
C04 P01 Cu1 114(3) . .
C09 P01 Cu1 117(3) . .
C01 P01 Cu1 102.2(19) . .
C04 P01 C010 132(3) . .
C09 P01 C010 95(3) . .
C01 P01 C010 81.6(17) . .
Cu1 P01 C010 104.2(18) . .
C2 C01 P01 108(2) . .
C2 C01 H01A 110.1 . .
P01 C01 H01A 110.1 . .
C2 C01 H01B 110.1 . .
P01 C01 H01B 110.1 . .
H01A C01 H01B 108.4 . .
C05 C04 C09 120.0 . .
C05 C04 P01 140(3) . .
C09 C04 P01 73(3) . .
C06 C05 C04 120.0 . .
C06 C05 H05A 120.0 . .
C04 C05 H05A 120.0 . .
C05 C06 C07 120.0 . .
C05 C06 H06A 120.0 . .
C07 C06 H06A 120.0 . .
C08 C07 C06 120.0 . .
C08 C07 H07A 120.0 . .
C06 C07 H07A 120.0 . .
C07 C08 C09 120.0 . .
C07 C08 H08A 120.0 . .
C09 C08 H08A 120.0 . .
C08 C09 C04 120.0 . .
C08 C09 P01 143(3) . .
C04 C09 P01 65(2) . .
C08 C09 H09A 120.0 . .
C04 C09 H09A 120.0 . .
P01 C09 H09A 68.5 . .
C011 C010 C015 120.0 . .
C011 C010 P01 121(2) . .
C015 C010 P01 100(2) . .
C010 C011 C012 120.0 . .
C010 C011 H11B 120.0 . .
C012 C011 H11B 120.0 . .
C013 C012 C011 120.0 . .
C013 C012 H12B 120.0 . .
C011 C012 H12B 120.0 . .
C012 C013 C014 120.0 . .
C012 C013 H13B 120.0 . .
C014 C013 H13B 120.0 . .
C013 C014 C015 120.0 . .
C013 C014 H14B 120.0 . .
C015 C014 H14B 120.0 . .
C014 C015 C010 120.0 . .
C014 C015 H15B 120.0 . .
C010 C015 H15B 120.0 . .
C10' P1' C1' 100(3) . .
C10' P1' C4' 105(5) . .
C1' P1' C4' 109(4) . .
C10' P1' Cu1 134(3) . .
C1' P1' Cu1 97.3(16) . .
C4' P1' Cu1 109(3) . .
C2 C1' P1' 120(2) . .
C2 C1' H1'A 107.3 . .
P1' C1' H1'A 107.3 . .
C2 C1' H1'B 107.3 . .
P1' C1' H1'B 107.3 . .
H1'A C1' H1'B 106.9 . .
C5' C4' C9' 120.0 . .
C5' C4' P1' 127(5) . .
C9' C4' P1' 112(5) . .
C6' C5' C4' 120.0 . .
C6' C5' H5'A 120.0 . .
C4' C5' H5'A 120.0 . .
C5' C6' C7' 120.0 . .
C5' C6' H6'A 120.0 . .
C7' C6' H6'A 120.0 . .
C6' C7' C8' 120.0 . .
C6' C7' H7'A 120.0 . .
C8' C7' H7'A 120.0 . .
C9' C8' C7' 120.0 . .
C9' C8' H8'A 120.0 . .
C7' C8' H8'A 120.0 . .
C8' C9' C4' 120.0 . .
C8' C9' H9'A 120.0 . .
C4' C9' H9'A 120.0 . .
C11' C10' C15' 120.0 . .
C11' C10' P1' 97(4) . .
C15' C10' P1' 141(5) . .
C12' C11' C10' 120.0 . .
C12' C11' H11C 120.0 . .
C10' C11' H11C 120.0 . .
C11' C12' C13' 120.0 . .
C11' C12' H12C 120.0 . .
C13' C12' H12C 120.0 . .
C14' C13' C12' 120.0 . .
C14' C13' H13C 120.0 . .
C12' C13' H13C 120.0 . .
C13' C14' C15' 120.0 . .
C13' C14' H14C 120.0 . .
C15' C14' H14C 120.0 . .
C14' C15' C10' 120.0 . .
C14' C15' H15C 120.0 . .
C10' C15' H15C 120.0 . .
C01 C2 C01 114.1(11) 2 3
C01 C2 C01 114.1(11) 2 .
C01 C2 C01 114.1(11) 3 .
C1' C2 C1' 108.6(19) 3 2
C1 C2 C1 115.3(10) 3 .
C1' C2 C1' 108.6(19) 3 .
C1' C2 C1' 108.6(19) 2 .
C1 C2 C1 115.3(9) 3 2
C1 C2 C1 115.3(9) . 2
C1 C2 C3 102.8(13) 3 .
C01 C2 C3 104.3(14) 2 .
C01 C2 C3 104.3(14) 3 .
C1' C2 C3 110.3(18) 3 .
C01 C2 C3 104.3(14) . .
C1' C2 C3 110.3(18) 2 .
C1 C2 C3 102.8(13) . .
C1' C2 C3 110.3(18) . .
C1 C2 C3 102.8(13) 2 .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
P2 Cu2 P2 92.86(17) 3_665 2_655
P2 Cu2 P2 92.86(17) 3_665 .
P2 Cu2 P2 92.86(17) 2_655 .
P2 Cu2 Cu2 123.22(12) 3_665 4_665
P2 Cu2 Cu2 123.22(12) 2_655 4_665
P2 Cu2 Cu2 123.22(12) . 4_665
P2 Cu2 H2 123.22(12) 3_665 .
P2 Cu2 H2 123.22(12) 2_655 .
P2 Cu2 H2 123.22(12) . .
Cu2 Cu2 H2 0.000(1) 4_665 .
C25' P2 C19' 103.1(16) . .
C19 P2 C16 109.1(14) . .
C25' P2 C16 97.9(9) . .
C19' P2 C16 102.1(12) . .
C19 P2 C25 101(2) . .
C16 P2 C25 103.7(11) . .
C19 P2 Cu2 114.4(15) . .
C25' P2 Cu2 125.5(9) . .
C19' P2 Cu2 117.4(11) . .
C16 P2 Cu2 106.8(4) . .
C25 P2 Cu2 121.3(11) . .
C17 C16 P2 116.7(9) . .
C17 C16 H16A 108.1 . .
P2 C16 H16A 108.1 . .
C17 C16 H16B 108.1 . .
P2 C16 H16B 108.1 . .
H16A C16 H16B 107.3 . .
C16 C17 C16 112.0(6) 3_665 2_655
C16 C17 C16 112.0(6) 3_665 .
C16 C17 C16 112.0(6) 2_655 .
C16 C17 C18 106.8(7) 3_665 .
C16 C17 C18 106.8(7) 2_655 .
C16 C17 C18 106.8(7) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C24 120.0 . .
C20 C19 P2 124(2) . .
C24 C19 P2 116(2) . .
C21 C20 C19 120.0 . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C20 C21 C22 120.0 . .
C20 C21 H21A 120.0 . .
C22 C21 H21A 120.0 . .
C23 C22 C21 120.0 . .
C23 C22 H22A 120.0 . .
C21 C22 H22A 120.0 . .
C22 C23 C24 120.0 . .
C22 C23 H23A 120.0 . .
C24 C23 H23A 120.0 . .
C23 C24 C19 120.0 . .
C23 C24 H24A 120.0 . .
C19 C24 H24A 120.0 . .
C20' C19' C24' 120.0 . .
C20' C19' P2 123.2(16) . .
C24' C19' P2 116.7(16) . .
C19' C20' C21' 120.0 . .
C19' C20' H20B 120.0 . .
C21' C20' H20B 120.0 . .
C20' C21' C22' 120.0 . .
C20' C21' H21B 120.0 . .
C22' C21' H21B 120.0 . .
C23' C22' C21' 120.0 . .
C23' C22' H22B 120.0 . .
C21' C22' H22B 120.0 . .
C22' C23' C24' 120.0 . .
C22' C23' H23B 120.0 . .
C24' C23' H23B 120.0 . .
C23' C24' C19' 120.0 . .
C23' C24' H24B 120.0 . .
C19' C24' H24B 120.0 . .
C26 C25 C30 120.0 . .
C26 C25 P2 125.3(18) . .
C30 C25 P2 114.4(18) . .
C25 C26 C27 120.0 . .
C25 C26 H26A 120.0 . .
C27 C26 H26A 120.0 . .
C26 C27 C28 120.0 . .
C26 C27 H27A 120.0 . .
C28 C27 H27A 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 H28A 120.0 . .
C27 C28 H28A 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C29 C30 C25 120.0 . .
C29 C30 H30A 120.0 . .
C25 C30 H30A 120.0 . .
C26' C25' C30' 120.0 . .
C26' C25' P2 124.8(15) . .
C30' C25' P2 115.1(15) . .
C27' C26' C25' 120.0 . .
C27' C26' H26B 120.0 . .
C25' C26' H26B 120.0 . .
C26' C27' C28' 120.0 . .
C26' C27' H27B 120.0 . .
C28' C27' H27B 120.0 . .
C27' C28' C29' 120.0 . .
C27' C28' H28B 120.0 . .
C29' C28' H28B 120.0 . .
C28' C29' C30' 120.0 . .
C28' C29' H29B 120.0 . .
C30' C29' H29B 120.0 . .
C29' C30' C25' 120.0 . .
C29' C30' H30B 120.0 . .
C25' C30' H30B 120.0 . .
P3 Cu3 P3 93.06(19) 3_565 2_665
P3 Cu3 P3 93.06(19) 3_565 .
P3 Cu3 P3 93.07(19) 2_665 .
P3 Cu3 Cu3 123.07(13) 3_565 4_665
P3 Cu3 Cu3 123.07(13) 2_665 4_665
P3 Cu3 Cu3 123.07(14) . 4_665
P3 Cu3 H3 123.07(13) 3_565 .
P3 Cu3 H3 123.07(13) 2_665 .
P3 Cu3 H3 123.07(13) . .
Cu3 Cu3 H3 0.0 4_665 .
C40' P3 C34' 103.8(19) . .
C40' P3 C31' 102(2) . .
C34' P3 C31' 104(4) . .
C31 P3 C40 101.2(13) . .
C31 P3 C34 103(3) . .
C40 P3 C34 99.9(14) . .
C40' P3 Cu3 123.3(14) . .
C34' P3 Cu3 116.1(12) . .
C31 P3 Cu3 106.9(10) . .
C31' P3 Cu3 105.9(16) . .
C40 P3 Cu3 129.4(11) . .
C34 P3 Cu3 113.1(9) . .
C32 C31 P3 117.4(13) . .
C32 C31 H31A 108.0 . .
P3 C31 H31A 108.0 . .
C32 C31 H31B 108.0 . .
P3 C31 H31B 108.0 . .
H31A C31 H31B 107.2 . .
C32 C31' P3 119.6(17) . .
C32 C31' H31C 107.4 . .
P3 C31' H31C 107.4 . .
C32 C31' H31D 107.4 . .
P3 C31' H31D 107.4 . .
H31C C31' H31D 106.9 . .
C31' C32 C31' 112.2(13) . 3_565
C31' C32 C31' 112.2(14) . 2_665
C31' C32 C31' 112.2(13) 3_565 2_665
C31 C32 C31 112.6(9) 3_565 2_665
C31 C32 C31 112.6(9) 3_565 .
C31 C32 C31 112.6(9) 2_665 .
C31' C32 C33 106.6(15) . .
C31' C32 C33 106.5(15) 3_565 .
C31' C32 C33 106.5(15) 2_665 .
C31 C32 C33 106.1(10) 3_565 .
C31 C32 C33 106.1(10) 2_665 .
C31 C32 C33 106.1(10) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C35 C34 C39 120.0 . .
C35 C34 P3 126.2(15) . .
C39 C34 P3 113.8(15) . .
C36 C35 C34 120.0 . .
C36 C35 H35A 120.0 . .
C34 C35 H35A 120.0 . .
C35 C36 C37 120.0 . .
C35 C36 H36A 120.0 . .
C37 C36 H36A 120.0 . .
C38 C37 C36 120.0 . .
C38 C37 H37A 120.0 . .
C36 C37 H37A 120.0 . .
C39 C38 C37 120.0 . .
C39 C38 H38A 120.0 . .
C37 C38 H38A 120.0 . .
C38 C39 C34 120.0 . .
C38 C39 H39A 120.0 . .
C34 C39 H39A 120.0 . .
C35' C34' C39' 120.0 . .
C35' C34' P3 119(2) . .
C39' C34' P3 121(2) . .
C34' C35' C36' 120.0 . .
C34' C35' H35B 120.0 . .
C36' C35' H35B 120.0 . .
C37' C36' C35' 120.0 . .
C37' C36' H36B 120.0 . .
C35' C36' H36B 120.0 . .
C38' C37' C36' 120.0 . .
C38' C37' H37B 120.0 . .
C36' C37' H37B 120.0 . .
C37' C38' C39' 120.0 . .
C37' C38' H38B 120.0 . .
C39' C38' H38B 120.0 . .
C38' C39' C34' 120.0 . .
C38' C39' H39B 120.0 . .
C34' C39' H39B 120.0 . .
C41 C40 C45 120.0 . .
C41 C40 P3 127.4(17) . .
C45 C40 P3 112.3(16) . .
C42 C41 C40 120.0 . .
C42 C41 H41A 120.0 . .
C40 C41 H41A 120.0 . .
C43 C42 C41 120.0 . .
C43 C42 H42A 120.0 . .
C41 C42 H42A 120.0 . .
C42 C43 C44 120.0 . .
C42 C43 H43A 120.0 . .
C44 C43 H43A 120.0 . .
C45 C44 C43 120.0 . .
C45 C44 H44A 120.0 . .
C43 C44 H44A 120.0 . .
C44 C45 C40 120.0 . .
C44 C45 H45A 120.0 . .
C40 C45 H45A 120.0 . .
C41' C40' C45' 120.0 . .
C41' C40' P3 120(2) . .
C45' C40' P3 120(2) . .
C40' C41' C42' 120.0 . .
C40' C41' H41B 120.0 . .
C42' C41' H41B 120.0 . .
C43' C42' C41' 120.0 . .
C43' C42' H42B 120.0 . .
C41' C42' H42B 120.0 . .
C42' C43' C44' 120.0 . .
C42' C43' H43B 120.0 . .
C44' C43' H43B 120.0 . .
C45' C44' C43' 120.0 . .
C45' C44' H44B 120.0 . .
C43' C44' H44B 120.0 . .
C44' C45' C40' 120.0 . .
C44' C45' H45B 120.0 . .
C40' C45' H45B 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 P01 2.27(6) 2
Cu1 P01 2.27(6) 3
Cu1 P01 2.27(6) .
Cu1 P1 2.28(5) .
Cu1 P1 2.28(5) 2
Cu1 P1 2.28(5) 3
Cu1 P1' 2.36(3) .
Cu1 P1' 2.36(3) 2
Cu1 P1' 2.36(3) 3
Cu1 Cu1 3.044(4) 4_556
Cu1 H1 1.5218(18) .
P1 C4 1.85(3) .
P1 C1 1.86(5) .
P1 C10 1.85(4) .
C1 C2 1.556(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C4 C5 1.3900 .
C4 C9 1.3900 .
C5 C6 1.3900 .
C5 H5A 0.9500 .
C6 C7 1.3900 .
C6 H6A 0.9500 .
C7 C8 1.3900 .
C7 H7A 0.9500 .
C8 C9 1.3900 .
C8 H8A 0.9500 .
C9 H9A 0.9500 .
C10 C11 1.3900 .
C10 C15 1.3900 .
C11 C12 1.3900 .
C11 H11A 0.9500 .
C12 C13 1.3900 .
C12 H12A 0.9500 .
C13 C14 1.3900 .
C13 H13A 0.9500 .
C14 C15 1.3900 .
C14 H14A 0.9500 .
C15 H15A 0.9500 .
P01 C04 1.85(3) .
P01 C09 1.96(5) .
P01 C01 2.03(6) .
P01 C010 2.32(6) .
C01 C2 1.556(7) .
C01 H01A 0.9900 .
C01 H01B 0.9900 .
C04 C05 1.3900 .
C04 C09 1.3900 .
C05 C06 1.3900 .
C05 H05A 0.9500 .
C06 C07 1.3900 .
C06 H06A 0.9500 .
C07 C08 1.3900 .
C07 H07A 0.9500 .
C08 C09 1.3900 .
C08 H08A 0.9500 .
C09 H09A 0.9500 .
C010 C011 1.3900 .
C010 C015 1.3900 .
C011 C012 1.3900 .
C011 H11B 0.9500 .
C012 C013 1.3900 .
C012 H12B 0.9500 .
C013 C014 1.3900 .
C013 H13B 0.9500 .
C014 C015 1.3900 .
C014 H14B 0.9500 .
C015 H15B 0.9500 .
P1' C10' 1.85(3) .
P1' C1' 1.86(5) .
P1' C4' 1.87(3) .
C1' C2 1.556(7) .
C1' H1'A 0.9900 .
C1' H1'B 0.9900 .
C4' C5' 1.3900 .
C4' C9' 1.3900 .
C5' C6' 1.3900 .
C5' H5'A 0.9500 .
C6' C7' 1.3900 .
C6' H6'A 0.9500 .
C7' C8' 1.3900 .
C7' H7'A 0.9500 .
C8' C9' 1.3900 .
C8' H8'A 0.9500 .
C9' H9'A 0.9500 .
C10' C11' 1.3900 .
C10' C15' 1.3900 .
C11' C12' 1.3900 .
C11' H11C 0.9500 .
C12' C13' 1.3900 .
C12' H12C 0.9500 .
C13' C14' 1.3900 .
C13' H13C 0.9500 .
C14' C15' 1.3900 .
C14' H14C 0.9500 .
C15' H15C 0.9500 .
C2 C1 1.556(7) 3
C2 C01 1.556(7) 2
C2 C01 1.556(7) 3
C2 C1' 1.556(7) 3
C2 C1' 1.556(7) 2
C2 C1 1.556(7) 2
C2 C3 1.572(11) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
Cu2 P2 2.295(5) 3_665
Cu2 P2 2.295(5) 2_655
Cu2 P2 2.295(5) .
Cu2 Cu2 3.097(6) 4_665
Cu2 H2 1.548(3) .
P2 C19 1.74(3) .
P2 C25' 1.77(2) .
P2 C19' 1.79(2) .
P2 C16 1.857(13) .
P2 C25 1.87(2) .
C16 C17 1.556(7) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C16 1.556(7) 3_665
C17 C16 1.556(7) 2_655
C17 C18 1.572(11) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.3900 .
C19 C24 1.3900 .
C20 C21 1.3900 .
C20 H20A 0.9500 .
C21 C22 1.3900 .
C21 H21A 0.9500 .
C22 C23 1.3900 .
C22 H22A 0.9500 .
C23 C24 1.3900 .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C19' C20' 1.3900 .
C19' C24' 1.3900 .
C20' C21' 1.3900 .
C20' H20B 0.9500 .
C21' C22' 1.3900 .
C21' H21B 0.9500 .
C22' C23' 1.3900 .
C22' H22B 0.9500 .
C23' C24' 1.3900 .
C23' H23B 0.9500 .
C24' H24B 0.9500 .
C25 C26 1.3900 .
C25 C30 1.3900 .
C26 C27 1.3900 .
C26 H26A 0.9500 .
C27 C28 1.3900 .
C27 H27A 0.9500 .
C28 C29 1.3900 .
C28 H28A 0.9500 .
C29 C30 1.3900 .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
C25' C26' 1.3900 .
C25' C30' 1.3900 .
C26' C27' 1.3900 .
C26' H26B 0.9500 .
C27' C28' 1.3900 .
C27' H27B 0.9500 .
C28' C29' 1.3900 .
C28' H28B 0.9500 .
C29' C30' 1.3900 .
C29' H29B 0.9500 .
C30' H30B 0.9500 .
Cu3 P3 2.303(5) 3_565
Cu3 P3 2.303(5) 2_665
Cu3 P3 2.303(5) .
Cu3 Cu3 3.096(6) 4_665
Cu3 H3 1.548(3) .
P3 C40' 1.79(3) .
P3 C34' 1.80(3) .
P3 C31 1.80(2) .
P3 C31' 1.80(2) .
P3 C40 1.84(2) .
P3 C34 1.90(2) .
C31 C32 1.556(8) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31' C32 1.52(2) .
C31' H31C 0.9900 .
C31' H31D 0.9900 .
C32 C31' 1.52(2) 3_565
C32 C31' 1.52(2) 2_665
C32 C31 1.556(8) 3_565
C32 C31 1.556(7) 2_665
C32 C33 1.572(11) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 C35 1.3900 .
C34 C39 1.3900 .
C35 C36 1.3900 .
C35 H35A 0.9500 .
C36 C37 1.3900 .
C36 H36A 0.9500 .
C37 C38 1.3900 .
C37 H37A 0.9500 .
C38 C39 1.3900 .
C38 H38A 0.9500 .
C39 H39A 0.9500 .
C34' C35' 1.3900 .
C34' C39' 1.3900 .
C35' C36' 1.3900 .
C35' H35B 0.9500 .
C36' C37' 1.3900 .
C36' H36B 0.9500 .
C37' C38' 1.3900 .
C37' H37B 0.9500 .
C38' C39' 1.3900 .
C38' H38B 0.9500 .
C39' H39B 0.9500 .
C40 C41 1.3900 .
C40 C45 1.3900 .
C41 C42 1.3900 .
C41 H41A 0.9500 .
C42 C43 1.3900 .
C42 H42A 0.9500 .
C43 C44 1.3900 .
C43 H43A 0.9500 .
C44 C45 1.3900 .
C44 H44A 0.9500 .
C45 H45A 0.9500 .
C40' C41' 1.3900 .
C40' C45' 1.3900 .
C41' C42' 1.3900 .
C41' H41B 0.9500 .
C42' C43' 1.3900 .
C42' H42B 0.9500 .
C43' C44' 1.3900 .
C43' H43B 0.9500 .
C44' C45' 1.3900 .
C44' H44B 0.9500 .
C45' H45B 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
C4 P1 C1 C2 164(2) .
C10 P1 C1 C2 -90(3) .
Cu1 P1 C1 C2 30(3) .
C1 P1 C4 C5 33(3) .
C10 P1 C4 C5 -72(3) .
Cu1 P1 C4 C5 154(3) .
C1 P1 C4 C9 -152(2) .
C10 P1 C4 C9 103(3) .
Cu1 P1 C4 C9 -31(4) .
C9 C4 C5 C6 0.0 .
P1 C4 C5 C6 174(3) .
C4 C5 C6 C7 0.0 .
C5 C6 C7 C8 0.0 .
C6 C7 C8 C9 0.0 .
C7 C8 C9 C4 0.0 .
C5 C4 C9 C8 0.0 .
P1 C4 C9 C8 -175(3) .
C4 P1 C10 C11 63(3) .
C1 P1 C10 C11 -37(3) .
Cu1 P1 C10 C11 -155(2) .
C4 P1 C10 C15 -101(3) .
C1 P1 C10 C15 159(2) .
Cu1 P1 C10 C15 41(3) .
C15 C10 C11 C12 0.0 .
P1 C10 C11 C12 -164(3) .
C10 C11 C12 C13 0.0 .
C11 C12 C13 C14 0.0 .
C12 C13 C14 C15 0.0 .
C13 C14 C15 C10 0.0 .
C11 C10 C15 C14 0.0 .
P1 C10 C15 C14 164(3) .
C09 P01 C04 C05 -116(3) .
C01 P01 C04 C05 22(5) .
Cu1 P01 C04 C05 140(3) .
C010 P01 C04 C05 -79(6) .
C01 P01 C04 C09 139(3) .
Cu1 P01 C04 C09 -104(3) .
C010 P01 C04 C09 37(4) .
C09 C04 C05 C06 0.0 .
P01 C04 C05 C06 99(4) .
C04 C05 C06 C07 0.0 .
C05 C06 C07 C08 0.0 .
C06 C07 C08 C09 0.0 .
C07 C08 C09 C04 0.0 .
C07 C08 C09 P01 -87(4) .
C05 C04 C09 C08 0.0 .
P01 C04 C09 C08 -138(3) .
C05 C04 C09 P01 138(3) .
C015 C010 C011 C012 0.0 .
P01 C010 C011 C012 -125(2) .
C010 C011 C012 C013 0.0 .
C011 C012 C013 C014 0.0 .
C012 C013 C014 C015 0.0 .
C013 C014 C015 C010 0.0 .
C011 C010 C015 C014 0.0 .
P01 C010 C015 C014 135(2) .
C10' P1' C1' C2 179(4) .
C4' P1' C1' C2 70(4) .
Cu1 P1' C1' C2 -44(2) .
C10' P1' C4' C5' -114(6) .
C1' P1' C4' C5' -8(6) .
Cu1 P1' C4' C5' 97(5) .
C10' P1' C4' C9' 61(6) .
C1' P1' C4' C9' 167(5) .
Cu1 P1' C4' C9' -88(5) .
C9' C4' C5' C6' 0.0 .
P1' C4' C5' C6' 174(8) .
C4' C5' C6' C7' 0.0 .
C5' C6' C7' C8' 0.0 .
C6' C7' C8' C9' 0.0 .
C7' C8' C9' C4' 0.0 .
C5' C4' C9' C8' 0.0 .
P1' C4' C9' C8' -175(6) .
C1' P1' C10' C11' -47(4) .
C4' P1' C10' C11' 66(5) .
Cu1 P1' C10' C11' -157(4) .
C1' P1' C10' C15' 116(8) .
C4' P1' C10' C15' -131(8) .
Cu1 P1' C10' C15' 6(11) .
C15' C10' C11' C12' 0.0 .
P1' C10' C11' C12' 168(7) .
C10' C11' C12' C13' 0.0 .
C11' C12' C13' C14' 0.0 .
C12' C13' C14' C15' 0.0 .
C13' C14' C15' C10' 0.0 .
C11' C10' C15' C14' 0.0 .
P1' C10' C15' C14' -160(10) .
P01 C01 C2 C01 95(2) 2
P01 C01 C2 C01 -38(3) 3
P01 C01 C2 C3 -151.4(15) .
P1 C1 C2 C1 -88(3) 3
P1 C1 C2 C1 50(3) 2
P1 C1 C2 C3 161(2) .
P1' C1' C2 C1' -28(4) 3
P1' C1' C2 C1' 89.8(15) 2
P1' C1' C2 C3 -149.2(18) .
C19 P2 C16 C17 93.7(19) .
C25' P2 C16 C17 -161.3(13) .
C19' P2 C16 C17 93.4(15) .
C25 P2 C16 C17 -159.7(14) .
Cu2 P2 C16 C17 -30.4(10) .
P2 C16 C17 C16 83.1(9) 3_665
P2 C16 C17 C16 -43.7(13) 2_655
P2 C16 C17 C18 -160.3(7) .
C16 P2 C19 C20 10(4) .
C25 P2 C19 C20 -99(3) .
Cu2 P2 C19 C20 129(3) .
C16 P2 C19 C24 -172.0(19) .
C25 P2 C19 C24 79(2) .
Cu2 P2 C19 C24 -52(2) .
C24 C19 C20 C21 0.0 .
P2 C19 C20 C21 178(4) .
C19 C20 C21 C22 0.0 .
C20 C21 C22 C23 0.0 .
C21 C22 C23 C24 0.0 .
C22 C23 C24 C19 0.0 .
C20 C19 C24 C23 0.0 .
P2 C19 C24 C23 -178(4) .
C25' P2 C19' C20' -60(2) .
C16 P2 C19' C20' 41(2) .
Cu2 P2 C19' C20' 157.9(18) .
C25' P2 C19' C24' 117(2) .
C16 P2 C19' C24' -142.3(17) .
Cu2 P2 C19' C24' -26(2) .
C24' C19' C20' C21' 0.0 .
P2 C19' C20' C21' 176(3) .
C19' C20' C21' C22' 0.0 .
C20' C21' C22' C23' 0.0 .
C21' C22' C23' C24' 0.0 .
C22' C23' C24' C19' 0.0 .
C20' C19' C24' C23' 0.0 .
P2 C19' C24' C23' -176(3) .
C19 P2 C25 C26 55(3) .
C16 P2 C25 C26 -58(2) .
Cu2 P2 C25 C26 -177.7(18) .
C19 P2 C25 C30 -131(2) .
C16 P2 C25 C30 115.9(19) .
Cu2 P2 C25 C30 -4(2) .
C30 C25 C26 C27 0.0 .
P2 C25 C26 C27 174(3) .
C25 C26 C27 C28 0.0 .
C26 C27 C28 C29 0.0 .
C27 C28 C29 C30 0.0 .
C28 C29 C30 C25 0.0 .
C26 C25 C30 C29 0.0 .
P2 C25 C30 C29 -174(3) .
C19' P2 C25' C26' 76.6(19) .
C16 P2 C25' C26' -27.9(17) .
Cu2 P2 C25' C26' -145.1(14) .
C19' P2 C25' C30' -99(2) .
C16 P2 C25' C30' 156.6(17) .
Cu2 P2 C25' C30' 39(2) .
C30' C25' C26' C27' 0.0 .
P2 C25' C26' C27' -175(2) .
C25' C26' C27' C28' 0.0 .
C26' C27' C28' C29' 0.0 .
C27' C28' C29' C30' 0.0 .
C28' C29' C30' C25' 0.0 .
C26' C25' C30' C29' 0.0 .
P2 C25' C30' C29' 176(2) .
C40 P3 C31 C32 -164(4) .
C34 P3 C31 C32 93(4) .
Cu3 P3 C31 C32 -26(5) .
C40' P3 C31' C32 -154(6) .
C34' P3 C31' C32 98(7) .
Cu3 P3 C31' C32 -24(7) .
P3 C31' C32 C31' 80(4) 3_565
P3 C31' C32 C31' -47(7) 2_665
P3 C31' C32 C33 -164(5) .
P3 C31 C32 C31 82(3) 3_565
P3 C31 C32 C31 -47(4) 2_665
P3 C31 C32 C33 -163(3) .
C31 P3 C34 C35 44.1(17) .
C40 P3 C34 C35 -60.0(19) .
Cu3 P3 C34 C35 159.2(13) .
C31 P3 C34 C39 -136.4(15) .
C40 P3 C34 C39 119.6(18) .
Cu3 P3 C34 C39 -21.3(18) .
C39 C34 C35 C36 0.0 .
P3 C34 C35 C36 180(2) .
C34 C35 C36 C37 0.0 .
C35 C36 C37 C38 0.0 .
C36 C37 C38 C39 0.0 .
C37 C38 C39 C34 0.0 .
C35 C34 C39 C38 0.0 .
P3 C34 C39 C38 -180(2) .
C40' P3 C34' C35' -86(2) .
C31' P3 C34' C35' 20(2) .
Cu3 P3 C34' C35' 135.3(15) .
C40' P3 C34' C39' 92(3) .
C31' P3 C34' C39' -162(2) .
Cu3 P3 C34' C39' -46(3) .
C39' C34' C35' C36' 0.0 .
P3 C34' C35' C36' 178(3) .
C34' C35' C36' C37' 0.0 .
C35' C36' C37' C38' 0.0 .
C36' C37' C38' C39' 0.0 .
C37' C38' C39' C34' 0.0 .
C35' C34' C39' C38' 0.0 .
P3 C34' C39' C38' -178(3) .
C31 P3 C40 C41 -12(3) .
C34 P3 C40 C41 93.7(17) .
Cu3 P3 C40 C41 -135.1(13) .
C31 P3 C40 C45 174(3) .
C34 P3 C40 C45 -80.7(18) .
Cu3 P3 C40 C45 51(2) .
C45 C40 C41 C42 0.0 .
P3 C40 C41 C42 -174(2) .
C40 C41 C42 C43 0.0 .
C41 C42 C43 C44 0.0 .
C42 C43 C44 C45 0.0 .
C43 C44 C45 C40 0.0 .
C41 C40 C45 C44 0.0 .
P3 C40 C45 C44 175(2) .
C34' P3 C40' C41' 59(2) .
C31' P3 C40' C41' -48(4) .
Cu3 P3 C40' C41' -166.1(15) .
C34' P3 C40' C45' -117(2) .
C31' P3 C40' C45' 136(4) .
Cu3 P3 C40' C45' 18(3) .
C45' C40' C41' C42' 0.0 .
P3 C40' C41' C42' -176(3) .
C40' C41' C42' C43' 0.0 .
C41' C42' C43' C44' 0.0 .
C42' C43' C44' C45' 0.0 .
C43' C44' C45' C40' 0.0 .
C41' C40' C45' C44' 0.0 .
P3 C40' C45' C44' 176(3) .
