#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:53:12 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179082 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/44/4304455.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_4304455
loop_
_publ_author_name
'Vadapalli Chandrasekhar'
'Loganathan Nagarajan'
'Rodolphe Clérac'
'Surajit Ghosh'
'Sandeep Verma'
_publ_contact_author_address
;
Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur-208 016
India
;
_publ_contact_author_email       vc@iitk.ac.in
_publ_contact_author_name        'Prof. V. Chandrasekhar'
_publ_section_title
;
A Distorted Cubic Tetranuclear Copper(II) Phosphonate Cage with a
Double-Four-Ring-Type Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1067
_journal_page_last               1073
_journal_paper_doi               10.1021/ic701948g
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C60 H116 Cu4 N8 O12 P4'
_chemical_formula_sum            'C60 H116 Cu4 N8 O12 P4'
_chemical_formula_weight         1519.65
_chemical_name_common            'metal phosphonate'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 119.39(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.432(6)
_cell_length_b                   10.677(2)
_cell_length_c                   28.288(6)
_cell_measurement_temperature    100(2)
_cell_volume                     7482(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0824
_diffrn_reflns_av_sigmaI/netI    0.1039
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            24545
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  0.8839
_exptl_absorpt_correction_T_min  0.7859
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            light-blue
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         9224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0676
_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)+(0.0568P)²+13.8951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1514
_reflns_number_gt                6381
_reflns_number_total             9224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701948g-file001.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4304455
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.019909(19) 0.30164(5) 0.183399(19) 0.01308(13) Uani 1 1 d . . .
Cu2 Cu 0.087442(19) 0.49862(5) 0.311243(19) 0.01325(13) Uani 1 1 d . . .
P1 P 0.02754(4) 0.56128(11) 0.19237(4) 0.0139(2) Uani 1 1 d . . .
P2 P 0.08151(4) 0.23544(11) 0.31328(4) 0.0137(2) Uani 1 1 d . . .
O1 O 0.07234(11) 0.2880(3) 0.25932(11) 0.0181(7) Uani 1 1 d . . .
O2 O 0.11043(11) 0.3408(3) 0.35585(11) 0.0146(6) Uani 1 1 d . . .
O3 O 0.05655(11) 0.6109(3) 0.25000(11) 0.0154(6) Uani 1 1 d . . .
O4 O 0.05989(11) 0.4563(3) 0.18305(11) 0.0142(6) Uani 1 1 d . . .
O5 O -0.02836(12) 0.5047(3) 0.17479(12) 0.0179(6) Uani 1 1 d . . .
O6 O -0.03126(11) 0.1889(3) 0.18624(11) 0.0145(6) Uani 1 1 d . . .
N1 N -0.01619(14) 0.2802(3) 0.10328(14) 0.0164(8) Uani 1 1 d . . .
N2 N -0.06904(14) 0.3142(4) 0.07360(14) 0.0156(8) Uani 1 1 d . . .
N3 N 0.16408(15) 0.4733(4) 0.27457(15) 0.0168(8) Uani 1 1 d . . .
N4 N 0.15923(14) 0.5211(3) 0.31653(14) 0.0159(8) Uani 1 1 d . . .
C1 C 0.05527(17) 0.1938(5) 0.08577(18) 0.0209(10) Uani 1 1 d . . .
C2 C 0.0553(2) 0.0941(5) 0.0471(2) 0.0324(12) Uani 1 1 d . . .
H2A H 0.0376 0.0182 0.0500 0.049 Uiso 1 1 calc R . .
H2B H 0.0926 0.0745 0.0566 0.049 Uiso 1 1 calc R . .
H2C H 0.0358 0.1256 0.0097 0.049 Uiso 1 1 calc R . .
C3 C 0.0806(2) 0.1364(5) 0.14277(19) 0.0297(12) Uani 1 1 d . . .
H3A H 0.0855 0.2018 0.1691 0.045 Uiso 1 1 calc R . .
H3B H 0.1157 0.0997 0.1521 0.045 Uiso 1 1 calc R . .
H3C H 0.0567 0.0711 0.1435 0.045 Uiso 1 1 calc R . .
C4 C 0.08726(18) 0.3082(5) 0.0854(2) 0.0301(12) Uani 1 1 d . . .
H4A H 0.0715 0.3411 0.0484 0.045 Uiso 1 1 calc R . .
H4B H 0.1249 0.2841 0.0982 0.045 Uiso 1 1 calc R . .
H4C H 0.0860 0.3728 0.1093 0.045 Uiso 1 1 calc R . .
C5 C -0.00193(17) 0.2369(4) 0.06797(18) 0.0176(9) Uani 1 1 d . . .
C6 C -0.04663(18) 0.2432(4) 0.01507(18) 0.0201(10) Uani 1 1 d . . .
H6 H -0.0475 0.2189 -0.0177 0.024 Uiso 1 1 calc R . .
C7 C -0.08879(17) 0.2917(4) 0.02034(17) 0.0173(9) Uani 1 1 d . . .
C8 C -0.14617(17) 0.3258(4) -0.02184(17) 0.0192(10) Uani 1 1 d . . .
C9 C -0.16004(19) 0.2574(5) -0.07453(18) 0.0288(12) Uani 1 1 d . . .
H9A H -0.1346 0.2824 -0.0868 0.043 Uiso 1 1 calc R . .
H9B H -0.1969 0.2790 -0.1024 0.043 Uiso 1 1 calc R . .
H9C H -0.1575 0.1668 -0.0682 0.043 Uiso 1 1 calc R . .
C10 C -0.18567(19) 0.2872(5) -0.00255(19) 0.0288(12) Uani 1 1 d . . .
H10A H -0.1864 0.1957 -0.0004 0.043 Uiso 1 1 calc R . .
H10B H -0.2219 0.3178 -0.0283 0.043 Uiso 1 1 calc R . .
H10C H -0.1741 0.3233 0.0333 0.043 Uiso 1 1 calc R . .
C11 C -0.1495(2) 0.4664(5) -0.0310(2) 0.0352(13) Uani 1 1 d . . .
H11A H -0.1415 0.5095 0.0027 0.053 Uiso 1 1 calc R . .
H11B H -0.1859 0.4887 -0.0595 0.053 Uiso 1 1 calc R . .
H11C H -0.1232 0.4916 -0.0420 0.053 Uiso 1 1 calc R . .
C12 C -0.0110(2) 0.6472(5) 0.08894(19) 0.0353(13) Uani 1 1 d . . .
H12A H -0.0463 0.6141 0.0808 0.053 Uiso 1 1 calc R . .
H12B H 0.0098 0.5811 0.0835 0.053 Uiso 1 1 calc R . .
H12C H -0.0159 0.7176 0.0647 0.053 Uiso 1 1 calc R . .
C13 C -0.0121(2) 0.7960(5) 0.1566(2) 0.0280(11) Uani 1 1 d . . .
H13A H 0.0070 0.8222 0.1947 0.042 Uiso 1 1 calc R . .
H13B H -0.0481 0.7654 0.1472 0.042 Uiso 1 1 calc R . .
H13C H -0.0155 0.8675 0.1334 0.042 Uiso 1 1 calc R . .
C14 C 0.0751(2) 0.7417(5) 0.1616(2) 0.0309(12) Uani 1 1 d . . .
H14A H 0.0709 0.8146 0.1387 0.046 Uiso 1 1 calc R . .
H14B H 0.0953 0.6762 0.1549 0.046 Uiso 1 1 calc R . .
H14C H 0.0949 0.7664 0.1999 0.046 Uiso 1 1 calc R . .
C15 C 0.01943(17) 0.6919(4) 0.14795(17) 0.0186(9) Uani 1 1 d . . .
C16 C 0.22993(18) 0.4318(5) 0.24262(18) 0.0214(10) Uani 1 1 d . . .
C17 C 0.19985(19) 0.5053(5) 0.18918(18) 0.0263(11) Uani 1 1 d . . .
H17A H 0.1609 0.5009 0.1758 0.039 Uiso 1 1 calc R . .
H17B H 0.2080 0.4690 0.1622 0.039 Uiso 1 1 calc R . .
H17C H 0.2115 0.5930 0.1955 0.039 Uiso 1 1 calc R . .
C18 C 0.2144(2) 0.2935(5) 0.2315(2) 0.0341(13) Uani 1 1 d . . .
H18A H 0.2350 0.2453 0.2650 0.051 Uiso 1 1 calc R . .
H18B H 0.2227 0.2625 0.2038 0.051 Uiso 1 1 calc R . .
H18C H 0.1757 0.2841 0.2186 0.051 Uiso 1 1 calc R . .
C19 C 0.29107(17) 0.4421(5) 0.2653(2) 0.0259(11) Uani 1 1 d . . .
H19A H 0.3017 0.5305 0.2711 0.039 Uiso 1 1 calc R . .
H19B H 0.3007 0.4054 0.2394 0.039 Uiso 1 1 calc R . .
H19C H 0.3099 0.3970 0.2998 0.039 Uiso 1 1 calc R . .
C20 C 0.21492(17) 0.4804(4) 0.28353(17) 0.0164(9) Uani 1 1 d . . .
C21 C 0.24478(18) 0.5340(4) 0.33400(17) 0.0185(9) Uani 1 1 d . . .
H21 H 0.2825 0.5504 0.3522 0.022 Uiso 1 1 calc R . .
C22 C 0.20862(17) 0.5598(4) 0.35339(16) 0.0138(8) Uani 1 1 d . . .
C23 C 0.22039(18) 0.6239(4) 0.40549(17) 0.0190(9) Uani 1 1 d . . .
C24 C 0.2473(2) 0.7512(5) 0.4080(2) 0.0321(12) Uani 1 1 d . . .
H24A H 0.2814 0.7373 0.4082 0.048 Uiso 1 1 calc R . .
H24B H 0.2543 0.7955 0.4412 0.048 Uiso 1 1 calc R . .
H24C H 0.2232 0.8016 0.3764 0.048 Uiso 1 1 calc R . .
C25 C 0.16924(18) 0.6467(5) 0.40865(19) 0.0256(11) Uani 1 1 d . . .
H25A H 0.1434 0.6939 0.3767 0.038 Uiso 1 1 calc R . .
H25B H 0.1780 0.6947 0.4415 0.038 Uiso 1 1 calc R . .
H25C H 0.1533 0.5661 0.4098 0.038 Uiso 1 1 calc R . .
C26 C 0.2594(2) 0.5437(6) 0.45386(19) 0.0353(13) Uani 1 1 d . . .
H26A H 0.2428 0.4622 0.4522 0.053 Uiso 1 1 calc R . .
H26B H 0.2675 0.5862 0.4877 0.053 Uiso 1 1 calc R . .
H26C H 0.2929 0.5313 0.4526 0.053 Uiso 1 1 calc R . .
C27 C 0.17988(19) 0.1404(5) 0.3357(2) 0.0296(12) Uani 1 1 d . . .
H27A H 0.1972 0.2028 0.3646 0.044 Uiso 1 1 calc R . .
H27B H 0.1734 0.1768 0.3012 0.044 Uiso 1 1 calc R . .
H27C H 0.2035 0.0673 0.3442 0.044 Uiso 1 1 calc R . .
C28 C 0.0989(2) 0.0006(5) 0.28707(19) 0.0277(11) Uani 1 1 d . . .
H28A H 0.0911 0.0355 0.2519 0.042 Uiso 1 1 calc R . .
H28B H 0.0652 -0.0260 0.2855 0.042 Uiso 1 1 calc R . .
H28C H 0.1230 -0.0717 0.2956 0.042 Uiso 1 1 calc R . .
C29 C 0.1358(2) 0.0464(5) 0.38485(19) 0.0269(11) Uani 1 1 d . . .
H29A H 0.1591 -0.0276 0.3939 0.040 Uiso 1 1 calc R . .
H29B H 0.1012 0.0225 0.3819 0.040 Uiso 1 1 calc R . .
H29C H 0.1534 0.1095 0.4134 0.040 Uiso 1 1 calc R . .
C30 C 0.12620(17) 0.1002(4) 0.33106(17) 0.0167(9) Uani 1 1 d . . .
H32 H 0.134(2) 0.451(5) 0.2454(19) 0.021(13) Uiso 1 1 d . . .
H31 H -0.089(2) 0.338(5) 0.091(2) 0.030(14) 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
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 '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
O6 Cu1 O1 95.38(12) . . ?
O6 Cu1 N1 89.85(13) . . ?
O1 Cu1 N1 160.95(14) . . ?
O6 Cu1 O4 163.41(12) . . ?
O1 Cu1 O4 86.40(12) . . ?
N1 Cu1 O4 93.79(13) . . ?
O6 Cu1 P1 130.36(9) . . ?
O1 Cu1 P1 89.45(10) . . ?
N1 Cu1 P1 101.08(11) . . ?
O4 Cu1 P1 33.06(8) . . ?
O5 Cu2 O3 96.08(13) 2 . ?
O5 Cu2 N4 163.27(14) 2 . ?
O3 Cu2 N4 89.47(14) . . ?
O5 Cu2 O2 86.93(12) 2 . ?
O3 Cu2 O2 161.57(12) . . ?
N4 Cu2 O2 92.78(13) . . ?
O5 Cu2 P2 87.82(10) 2 . ?
O3 Cu2 P2 129.28(9) . . ?
N4 Cu2 P2 100.87(11) . . ?
O2 Cu2 P2 32.46(8) . . ?
O3 P1 O5 114.55(17) . . ?
O3 P1 O4 112.32(17) . . ?
O5 P1 O4 105.42(17) . . ?
O3 P1 C15 107.06(19) . . ?
O5 P1 C15 108.57(19) . . ?
O4 P1 C15 108.78(18) . . ?
O3 P1 Cu1 115.02(12) . . ?
O5 P1 Cu1 63.69(12) . . ?
O4 P1 Cu1 44.87(11) . . ?
C15 P1 Cu1 136.46(15) . . ?
O6 P2 O1 115.48(17) 2 . ?
O6 P2 O2 111.83(16) 2 . ?
O1 P2 O2 105.93(17) . . ?
O6 P2 C30 105.65(19) 2 . ?
O1 P2 C30 108.76(19) . . ?
O2 P2 C30 109.09(18) . . ?
O6 P2 Cu2 113.11(12) 2 . ?
O1 P2 Cu2 66.07(12) . . ?
O2 P2 Cu2 43.98(11) . . ?
C30 P2 Cu2 139.00(15) . . ?
P2 O1 Cu1 143.38(19) . . ?
P2 O2 Cu2 103.57(15) . . ?
P1 O3 Cu2 121.11(18) . . ?
P1 O4 Cu1 102.07(15) . . ?
P1 O5 Cu2 145.36(19) . 2 ?
P2 O6 Cu1 122.04(18) 2 . ?
C5 N1 N2 106.3(3) . . ?
C5 N1 Cu1 135.9(3) . . ?
N2 N1 Cu1 117.9(3) . . ?
C7 N2 N1 111.7(4) . . ?
C7 N2 H31 127(3) . . ?
N1 N2 H31 120(3) . . ?
C20 N3 N4 112.0(4) . . ?
C20 N3 H32 131(3) . . ?
N4 N3 H32 117(3) . . ?
C22 N4 N3 106.2(3) . . ?
C22 N4 Cu2 137.9(3) . . ?
N3 N4 Cu2 115.4(3) . . ?
C5 C1 C4 107.5(4) . . ?
C5 C1 C2 110.5(4) . . ?
C4 C1 C2 110.0(4) . . ?
C5 C1 C3 110.0(4) . . ?
C4 C1 C3 110.7(4) . . ?
C2 C1 C3 108.1(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 109.4(4) . . ?
N1 C5 C1 121.8(4) . . ?
C6 C5 C1 128.8(4) . . ?
C7 C6 C5 106.3(4) . . ?
C7 C6 H6 126.8 . . ?
C5 C6 H6 126.8 . . ?
N2 C7 C6 106.3(4) . . ?
N2 C7 C8 122.3(4) . . ?
C6 C7 C8 131.3(4) . . ?
C11 C8 C7 108.9(4) . . ?
C11 C8 C10 109.4(4) . . ?
C7 C8 C10 110.4(4) . . ?
C11 C8 C9 110.0(4) . . ?
C7 C8 C9 108.4(4) . . ?
C10 C8 C9 109.7(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15 C12 H12A 109.5 . . ?
C15 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C15 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 H13A 109.5 . . ?
C15 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C15 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C14 108.9(4) . . ?
C13 C15 C12 109.9(4) . . ?
C14 C15 C12 110.1(4) . . ?
C13 C15 P1 109.6(3) . . ?
C14 C15 P1 109.2(3) . . ?
C12 C15 P1 109.1(3) . . ?
C20 C16 C18 109.2(4) . . ?
C20 C16 C19 110.1(4) . . ?
C18 C16 C19 108.0(4) . . ?
C20 C16 C17 110.4(4) . . ?
C18 C16 C17 109.0(4) . . ?
C19 C16 C17 110.1(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 C21 106.1(4) . . ?
N3 C20 C16 121.3(4) . . ?
C21 C20 C16 132.5(4) . . ?
C20 C21 C22 106.8(4) . . ?
C20 C21 H21 126.6 . . ?
C22 C21 H21 126.6 . . ?
N4 C22 C21 108.9(4) . . ?
N4 C22 C23 123.1(4) . . ?
C21 C22 C23 128.0(4) . . ?
C22 C23 C25 111.8(4) . . ?
C22 C23 C26 109.6(4) . . ?
C25 C23 C26 109.3(4) . . ?
C22 C23 C24 108.3(4) . . ?
C25 C23 C24 108.8(4) . . ?
C26 C23 C24 109.0(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 H27A 109.5 . . ?
C30 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C30 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C28 H28A 109.5 . . ?
C30 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C30 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29 C30 C27 109.8(4) . . ?
C29 C30 C28 108.8(4) . . ?
C27 C30 C28 110.6(4) . . ?
C29 C30 P2 109.5(3) . . ?
C27 C30 P2 109.5(3) . . ?
C28 C30 P2 108.7(3) . . ?
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 O6 1.920(3) . ?
Cu1 O1 1.927(3) . ?
Cu1 N1 1.990(4) . ?
Cu1 O4 2.008(3) . ?
Cu1 P1 2.7825(14) . ?
Cu2 O5 1.906(3) 2 ?
Cu2 O3 1.928(3) . ?
Cu2 N4 1.986(4) . ?
Cu2 O2 2.012(3) . ?
Cu2 P2 2.8174(14) . ?
P1 O3 1.516(3) . ?
P1 O5 1.537(3) . ?
P1 O4 1.552(3) . ?
P1 C15 1.814(5) . ?
P2 O6 1.519(3) 2 ?
P2 O1 1.524(3) . ?
P2 O2 1.555(3) . ?
P2 C30 1.823(4) . ?
O5 Cu2 1.906(3) 2 ?
O6 P2 1.519(3) 2 ?
N1 C5 1.331(5) . ?
N1 N2 1.362(5) . ?
N2 C7 1.346(5) . ?
N2 H31 0.96(5) . ?
N3 C20 1.342(5) . ?
N3 N4 1.360(5) . ?
N3 H32 0.88(5) . ?
N4 C22 1.339(5) . ?
C1 C5 1.519(6) . ?
C1 C4 1.526(7) . ?
C1 C2 1.528(7) . ?
C1 C3 1.534(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.412(6) . ?
C6 C7 1.379(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.519(6) . ?
C8 C11 1.518(7) . ?
C8 C10 1.527(6) . ?
C8 C9 1.528(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C15 1.531(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.521(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.530(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 C20 1.508(6) . ?
C16 C18 1.528(7) . ?
C16 C19 1.534(6) . ?
C16 C17 1.538(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.377(6) . ?
C21 C22 1.410(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.506(6) . ?
C23 C25 1.520(6) . ?
C23 C26 1.532(7) . ?
C23 C24 1.543(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.528(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C30 1.528(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.521(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Cu1 P1 O3 83.64(17) . . . . ?
O1 Cu1 P1 O3 -12.95(16) . . . . ?
N1 Cu1 P1 O3 -176.97(16) . . . . ?
O4 Cu1 P1 O3 -97.2(2) . . . . ?
O6 Cu1 P1 O5 -22.66(17) . . . . ?
O1 Cu1 P1 O5 -119.26(15) . . . . ?
N1 Cu1 P1 O5 76.72(16) . . . . ?
O4 Cu1 P1 O5 156.5(2) . . . . ?
O6 Cu1 P1 O4 -179.16(18) . . . . ?
O1 Cu1 P1 O4 84.25(17) . . . . ?
N1 Cu1 P1 O4 -79.77(18) . . . . ?
O6 Cu1 P1 C15 -112.4(2) . . . . ?
O1 Cu1 P1 C15 151.0(2) . . . . ?
N1 Cu1 P1 C15 -13.0(2) . . . . ?
O4 Cu1 P1 C15 66.8(3) . . . . ?
O5 Cu2 P2 O6 10.32(15) 2 . . 2 ?
O3 Cu2 P2 O6 -85.75(17) . . . 2 ?
N4 Cu2 P2 O6 175.92(16) . . . 2 ?
O2 Cu2 P2 O6 98.0(2) . . . 2 ?
O5 Cu2 P2 O1 119.13(15) 2 . . . ?
O3 Cu2 P2 O1 23.06(17) . . . . ?
N4 Cu2 P2 O1 -75.28(16) . . . . ?
O2 Cu2 P2 O1 -153.2(2) . . . . ?
O5 Cu2 P2 O2 -87.72(18) 2 . . . ?
O3 Cu2 P2 O2 176.21(18) . . . . ?
N4 Cu2 P2 O2 77.87(18) . . . . ?
O5 Cu2 P2 C30 -149.4(2) 2 . . . ?
O3 Cu2 P2 C30 114.5(2) . . . . ?
N4 Cu2 P2 C30 16.2(2) . . . . ?
O2 Cu2 P2 C30 -61.7(3) . . . . ?
O6 P2 O1 Cu1 -11.8(4) 2 . . . ?
O2 P2 O1 Cu1 -136.2(3) . . . . ?
C30 P2 O1 Cu1 106.7(3) . . . . ?
Cu2 P2 O1 Cu1 -117.2(3) . . . . ?
O6 Cu1 O1 P2 -8.5(3) . . . . ?
N1 Cu1 O1 P2 -113.9(5) . . . . ?
O4 Cu1 O1 P2 155.0(3) . . . . ?
P1 Cu1 O1 P2 122.0(3) . . . . ?
O6 P2 O2 Cu2 -101.17(17) 2 . . . ?
O1 P2 O2 Cu2 25.42(18) . . . . ?
C30 P2 O2 Cu2 142.34(17) . . . . ?
O5 Cu2 O2 P2 90.75(16) 2 . . . ?
O3 Cu2 O2 P2 -9.3(4) . . . . ?
N4 Cu2 O2 P2 -106.00(16) . . . . ?
O5 P1 O3 Cu2 73.2(2) . . . . ?
O4 P1 O3 Cu2 -47.1(2) . . . . ?
C15 P1 O3 Cu2 -166.42(19) . . . . ?
Cu1 P1 O3 Cu2 2.1(2) . . . . ?
O5 Cu2 O3 P1 -97.4(2) 2 . . . ?
N4 Cu2 O3 P1 98.4(2) . . . . ?
O2 Cu2 O3 P1 1.2(5) . . . . ?
P2 Cu2 O3 P1 -5.3(3) . . . . ?
O3 P1 O4 Cu1 103.62(17) . . . . ?
O5 P1 O4 Cu1 -21.77(18) . . . . ?
C15 P1 O4 Cu1 -138.04(18) . . . . ?
O6 Cu1 O4 P1 2.3(5) . . . . ?
O1 Cu1 O4 P1 -94.53(16) . . . . ?
N1 Cu1 O4 P1 104.57(16) . . . . ?
O3 P1 O5 Cu2 20.8(4) . . . 2 ?
O4 P1 O5 Cu2 144.8(3) . . . 2 ?
C15 P1 O5 Cu2 -98.8(4) . . . 2 ?
Cu1 P1 O5 Cu2 127.8(4) . . . 2 ?
O1 Cu1 O6 P2 102.4(2) . . . 2 ?
N1 Cu1 O6 P2 -95.9(2) . . . 2 ?
O4 Cu1 O6 P2 6.9(5) . . . 2 ?
P1 Cu1 O6 P2 8.6(2) . . . 2 ?
O6 Cu1 N1 C5 -118.4(4) . . . . ?
O1 Cu1 N1 C5 -12.2(8) . . . . ?
O4 Cu1 N1 C5 77.8(4) . . . . ?
P1 Cu1 N1 C5 110.3(4) . . . . ?
O6 Cu1 N1 N2 60.5(3) . . . . ?
O1 Cu1 N1 N2 166.8(4) . . . . ?
O4 Cu1 N1 N2 -103.3(3) . . . . ?
P1 Cu1 N1 N2 -70.7(3) . . . . ?
C5 N1 N2 C7 0.9(5) . . . . ?
Cu1 N1 N2 C7 -178.3(3) . . . . ?
C20 N3 N4 C22 -0.1(5) . . . . ?
C20 N3 N4 Cu2 -173.6(3) . . . . ?
O5 Cu2 N4 C22 12.4(8) 2 . . . ?
O3 Cu2 N4 C22 122.1(4) . . . . ?
O2 Cu2 N4 C22 -76.2(4) . . . . ?
P2 Cu2 N4 C22 -107.9(4) . . . . ?
O5 Cu2 N4 N3 -176.9(4) 2 . . . ?
O3 Cu2 N4 N3 -67.2(3) . . . . ?
O2 Cu2 N4 N3 94.5(3) . . . . ?
P2 Cu2 N4 N3 62.8(3) . . . . ?
N2 N1 C5 C6 -0.2(5) . . . . ?
Cu1 N1 C5 C6 178.8(3) . . . . ?
N2 N1 C5 C1 177.8(4) . . . . ?
Cu1 N1 C5 C1 -3.2(7) . . . . ?
C4 C1 C5 N1 -88.0(5) . . . . ?
C2 C1 C5 N1 151.9(4) . . . . ?
C3 C1 C5 N1 32.7(6) . . . . ?
C4 C1 C5 C6 89.7(6) . . . . ?
C2 C1 C5 C6 -30.4(7) . . . . ?
C3 C1 C5 C6 -149.7(5) . . . . ?
N1 C5 C6 C7 -0.5(5) . . . . ?
C1 C5 C6 C7 -178.3(4) . . . . ?
N1 N2 C7 C6 -1.2(5) . . . . ?
N1 N2 C7 C8 -177.6(4) . . . . ?
C5 C6 C7 N2 1.0(5) . . . . ?
C5 C6 C7 C8 176.9(5) . . . . ?
N2 C7 C8 C11 75.4(5) . . . . ?
C6 C7 C8 C11 -100.0(6) . . . . ?
N2 C7 C8 C10 -44.8(6) . . . . ?
C6 C7 C8 C10 139.8(5) . . . . ?
N2 C7 C8 C9 -164.9(4) . . . . ?
C6 C7 C8 C9 19.6(7) . . . . ?
O3 P1 C15 C13 -58.3(4) . . . . ?
O5 P1 C15 C13 65.9(4) . . . . ?
O4 P1 C15 C13 -179.9(3) . . . . ?
Cu1 P1 C15 C13 136.9(3) . . . . ?
O3 P1 C15 C14 60.9(4) . . . . ?
O5 P1 C15 C14 -174.9(3) . . . . ?
O4 P1 C15 C14 -60.7(4) . . . . ?
Cu1 P1 C15 C14 -103.9(3) . . . . ?
O3 P1 C15 C12 -178.6(3) . . . . ?
O5 P1 C15 C12 -54.5(4) . . . . ?
O4 P1 C15 C12 59.8(4) . . . . ?
Cu1 P1 C15 C12 16.5(4) . . . . ?
N4 N3 C20 C21 0.7(5) . . . . ?
N4 N3 C20 C16 179.4(4) . . . . ?
C18 C16 C20 N3 -57.0(6) . . . . ?
C19 C16 C20 N3 -175.4(4) . . . . ?
C17 C16 C20 N3 62.8(5) . . . . ?
C18 C16 C20 C21 121.3(5) . . . . ?
C19 C16 C20 C21 2.9(7) . . . . ?
C17 C16 C20 C21 -118.9(5) . . . . ?
N3 C20 C21 C22 -1.1(5) . . . . ?
C16 C20 C21 C22 -179.6(5) . . . . ?
N3 N4 C22 C21 -0.6(5) . . . . ?
Cu2 N4 C22 C21 170.6(3) . . . . ?
N3 N4 C22 C23 177.4(4) . . . . ?
Cu2 N4 C22 C23 -11.3(7) . . . . ?
C20 C21 C22 N4 1.1(5) . . . . ?
C20 C21 C22 C23 -176.9(4) . . . . ?
N4 C22 C23 C25 -4.0(6) . . . . ?
C21 C22 C23 C25 173.7(4) . . . . ?
N4 C22 C23 C26 117.4(5) . . . . ?
C21 C22 C23 C26 -65.0(6) . . . . ?
N4 C22 C23 C24 -123.8(5) . . . . ?
C21 C22 C23 C24 53.9(6) . . . . ?
O6 P2 C30 C29 -55.5(4) 2 . . . ?
O1 P2 C30 C29 -180.0(3) . . . . ?
O2 P2 C30 C29 64.9(3) . . . . ?
Cu2 P2 C30 C29 105.2(3) . . . . ?
O6 P2 C30 C27 -175.9(3) 2 . . . ?
O1 P2 C30 C27 59.6(3) . . . . ?
O2 P2 C30 C27 -55.5(3) . . . . ?
Cu2 P2 C30 C27 -15.2(4) . . . . ?
O6 P2 C30 C28 63.3(3) 2 . . . ?
O1 P2 C30 C28 -61.3(3) . . . . ?
O2 P2 C30 C28 -176.4(3) . . . . ?
Cu2 P2 C30 C28 -136.1(3) . . . . ?
