#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:25:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180138 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/35/7103590.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_7103590
loop_
_publ_author_name
'Bataille, Thierry'
'Costantino, Ferdinando'
'Ienco, Andrea'
'Guerri, Annalisa'
'Marmottini, Fabio'
'Midollini, Stefano'
_publ_section_title
;
 A snapshot of a coordination polymer self-assembly process: the
 crystallization of a metastable 3D network followed by the spontaneous
 transformation in water to a 2D pseudopolymorphic phase.
;
_journal_issue                   47
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6381
_journal_page_last               6383
_journal_paper_doi               10.1039/b813222d
_journal_year                    2008
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C96 H88 Cu4 N8 O16 P8, 14(H2 O)'
_chemical_formula_sum            'C96 H116 Cu4 N8 O30 P8'
_chemical_formula_weight         2363.89
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-08-04T17:27:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.196(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.8450(10)
_cell_length_b                   13.503(5)
_cell_length_c                   22.0100(10)
_cell_measurement_reflns_used    11444
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5746
_cell_measurement_theta_min      3.7266
_cell_measurement_wavelength     0.71073
_cell_volume                     5559(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.2 (release 07-07-2006 CrysAlis171 .NET)
(compiled Jul 10 2006,00:11:42)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.2 (release 07-07-2006 CrysAlis171 .NET)
(compiled Jul 10 2006,00:11:42)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.2 (release 07-07-2006 CrysAlis171 .NET)
(compiled Jul 10 2006,00:11:42)
;
_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      293(2)
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'Xcalibur3 4 circles diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0343306456
_diffrn_orient_matrix_UB_12      -0.018427972
_diffrn_orient_matrix_UB_13      -0.0219414966
_diffrn_orient_matrix_UB_21      0.0111307694
_diffrn_orient_matrix_UB_22      -0.0485368386
_diffrn_orient_matrix_UB_23      0.0125286348
_diffrn_orient_matrix_UB_31      -0.0115667969
_diffrn_orient_matrix_UB_32      0.0078311476
_diffrn_orient_matrix_UB_33      0.0253820511
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.1288
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            38395
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         3.72
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_correction_T_min  0.9884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.2 (release 07-07-2006 CrysAlis171 .NET)
(compiled Jul 10 2006,00:11:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.043
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881 , 6030 Friedel pairs'
_refine_ls_abs_structure_Flack   0.538(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1167
_refine_ls_number_reflns         20710
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0840
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0679P)²+20.3619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1781
_refine_ls_wR_factor_ref         0.2068
_reflns_number_gt                13285
_reflns_number_total             20710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813222d.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7103590
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 1.12162(8) -0.05433(10) 0.24922(6) 0.0400(3) Uani 1 1 d . . .
N1 N 1.1135(4) -0.0492(6) 0.3357(3) 0.0324(19) Uani 1 1 d . . .
C90 C 1.0521(6) -0.0286(10) 0.3382(5) 0.052(3) Uani 1 1 d . . .
H90 H 1.0115 -0.0185 0.2976 0.063 Uiso 1 1 calc R . .
C91 C 1.0456(6) -0.0216(10) 0.3973(4) 0.051(3) Uani 1 1 d . . .
H91 H 1.0012 -0.0088 0.3962 0.061 Uiso 1 1 calc R . .
C92 C 1.1042(5) -0.0334(8) 0.4575(5) 0.039(2) Uani 1 1 d . . .
C93 C 1.1687(5) -0.0572(8) 0.4562(5) 0.039(2) Uani 1 1 d . . .
H93 H 1.2094 -0.0694 0.4963 0.047 Uiso 1 1 calc R . .
C94 C 1.1712(5) -0.0625(8) 0.3954(5) 0.037(2) Uani 1 1 d . . .
H94 H 1.2149 -0.0758 0.3952 0.045 Uiso 1 1 calc R . .
N3 N 1.1157(4) -0.0649(7) 0.1566(4) 0.0352(19) Uani 1 1 d . . .
C100 C 1.0548(6) -0.0453(7) 0.1046(5) 0.038(2) Uani 1 1 d . . .
H100 H 1.0155 -0.0317 0.1127 0.046 Uiso 1 1 calc R . .
C101 C 1.0454(5) -0.0433(7) 0.0384(4) 0.037(2) Uani 1 1 d . . .
H101 H 1.0011 -0.0280 0.0031 0.044 Uiso 1 1 calc R . .
C102 C 1.1034(5) -0.0647(7) 0.0257(4) 0.032(2) Uani 1 1 d . . .
C103 C 1.1662(5) -0.0876(8) 0.0790(4) 0.042(3) Uani 1 1 d . . .
H103 H 1.2060 -0.1039 0.0723 0.050 Uiso 1 1 calc R . .
C104 C 1.1706(6) -0.0864(9) 0.1444(5) 0.054(3) Uani 1 1 d . . .
H104 H 1.2141 -0.1014 0.1808 0.065 Uiso 1 1 calc R . .
P1 P 1.10064(14) 0.1781(2) 0.21404(12) 0.0342(6) Uani 1 1 d . . .
C11 C 1.0636(3) 0.1957(5) 0.1227(2) 0.032(2) Uani 1 1 d G . .
C12 C 0.9903(3) 0.1879(6) 0.0828(3) 0.054(3) Uani 1 1 d G . .
H12 H 0.9601 0.1748 0.1028 0.064 Uiso 1 1 calc R . .
C13 C 0.9621(3) 0.1998(6) 0.0130(3) 0.059(3) Uani 1 1 d G . .
H13 H 0.9131 0.1945 -0.0137 0.071 Uiso 1 1 calc R . .
C14 C 1.0072(4) 0.2194(6) -0.0168(2) 0.063(4) Uani 1 1 d G . .
H14 H 0.9884 0.2273 -0.0635 0.075 Uiso 1 1 calc R . .
C15 C 1.0805(4) 0.2273(6) 0.0231(3) 0.064(4) Uani 1 1 d G . .
H15 H 1.1107 0.2404 0.0031 0.077 Uiso 1 1 calc R . .
C16 C 1.1087(3) 0.2154(6) 0.0928(3) 0.056(3) Uani 1 1 d G . .
H16 H 1.1577 0.2207 0.1195 0.068 Uiso 1 1 calc R . .
O11 O 1.0767(3) 0.0769(5) 0.2267(3) 0.0358(16) Uani 1 1 d . . .
O12 O 1.1789(4) 0.1994(6) 0.2470(3) 0.0466(19) Uani 1 1 d . . .
C1 C 1.0548(6) 0.2677(8) 0.2419(5) 0.046(3) Uani 1 1 d . . .
H1A H 1.0623 0.3334 0.2284 0.055 Uiso 1 1 calc R . .
H1B H 1.0039 0.2542 0.2197 0.055 Uiso 1 1 calc R . .
C2 C 1.0808(6) 0.2657(9) 0.3188(4) 0.048(3) Uani 1 1 d . . .
H2A H 1.1267 0.2989 0.3411 0.057 Uiso 1 1 calc R . .
H2B H 1.0867 0.1978 0.3346 0.057 Uiso 1 1 calc R . .
P2 P 1.01617(15) 0.3275(2) 0.33904(13) 0.0384(6) Uani 1 1 d . . .
C21 C 1.0562(4) 0.3434(5) 0.4302(2) 0.037(2) Uani 1 1 d G . .
C22 C 1.0331(4) 0.2858(5) 0.4690(3) 0.057(3) Uani 1 1 d G . .
H22 H 0.9989 0.2367 0.4486 0.068 Uiso 1 1 calc R . .
C23 C 1.0610(5) 0.3015(6) 0.5384(3) 0.068(4) Uani 1 1 d G . .
H23 H 1.0456 0.2630 0.5644 0.081 Uiso 1 1 calc R . .
C24 C 1.1120(4) 0.3748(6) 0.5690(2) 0.065(4) Uani 1 1 d G . .
H24 H 1.1307 0.3853 0.6154 0.077 Uiso 1 1 calc R . .
C25 C 1.1351(4) 0.4324(5) 0.5301(3) 0.055(3) Uani 1 1 d G . .
H25 H 1.1693 0.4815 0.5505 0.066 Uiso 1 1 calc R . .
C26 C 1.1072(4) 0.4167(5) 0.4607(3) 0.050(3) Uani 1 1 d G . .
H26 H 1.1227 0.4553 0.4347 0.060 Uiso 1 1 calc R . .
O21 O 1.0063(4) 0.4315(6) 0.3086(3) 0.0439(18) Uani 1 1 d . . .
O22 O 0.9523(4) 0.2636(6) 0.3175(4) 0.056(2) Uani 1 1 d . . .
Cu2 Cu 0.90967(6) 0.48419(10) 0.26345(5) 0.0350(3) Uani 1 1 d . A .
N2 N 0.9037(4) 0.4853(7) 0.3524(3) 0.0313(18) Uani 1 1 d . . .
C95 C 0.8561(5) 0.4285(9) 0.3600(5) 0.042(3) Uani 1 1 d . . .
H95 H 0.8238 0.3927 0.3230 0.050 Uiso 1 1 calc R . .
C96 C 0.8527(5) 0.4207(9) 0.4205(5) 0.048(3) Uani 1 1 d . . .
H96 H 0.8186 0.3795 0.4239 0.058 Uiso 1 1 calc R . .
C97 C 0.8980(5) 0.4717(8) 0.4753(5) 0.036(2) Uani 1 1 d . . .
C98 C 0.9493(6) 0.5303(8) 0.4679(5) 0.045(3) Uani 1 1 d . . .
H98 H 0.9829 0.5656 0.5043 0.054 Uiso 1 1 calc R . .
C99 C 0.9485(6) 0.5344(8) 0.4042(5) 0.041(3) Uani 1 1 d . . .
H99 H 0.9819 0.5743 0.3988 0.049 Uiso 1 1 calc R . .
N4 N 0.9111(4) 0.4591(6) 0.1740(3) 0.034(2) Uani 1 1 d . . .
C105 C 0.8657(5) 0.3951(8) 0.1287(4) 0.037(2) Uani 1 1 d . . .
H105 H 0.8361 0.3573 0.1412 0.045 Uiso 1 1 calc R . .
C106 C 0.8608(5) 0.3830(8) 0.0651(5) 0.038(2) Uani 1 1 d . . .
H106 H 0.8289 0.3373 0.0355 0.045 Uiso 1 1 calc R . .
C107 C 0.9038(5) 0.4392(8) 0.0450(4) 0.036(2) Uani 1 1 d . . .
C108 C 0.9518(6) 0.5010(10) 0.0927(4) 0.050(3) Uani 1 1 d . . .
H108 H 0.9842 0.5367 0.0828 0.060 Uiso 1 1 calc R . .
C109 C 0.9524(6) 0.5102(10) 0.1544(5) 0.054(3) Uani 1 1 d . . .
H109 H 0.9839 0.5556 0.1846 0.065 Uiso 1 1 calc R . .
O31 O 0.8069(4) 0.5113(9) 0.2172(4) 0.082(4) Uani 1 1 d . . .
P3A P 0.7387(4) 0.4878(7) 0.1803(3) 0.057(2) Uani 0.457(7) 1 d P A 1
O32A O 0.7348(7) 0.3507(18) 0.1968(6) 0.070(7) Uani 0.457(7) 1 d P A 1
C31A C 0.7181(10) 0.5038(15) 0.0931(7) 0.046(6) Uiso 0.457(7) 1 d PG A 1
C32A C 0.7391(11) 0.5777(13) 0.0618(10) 0.092(11) Uiso 0.457(7) 1 d PG A 1
H32A H 0.7648 0.6320 0.0867 0.110 Uiso 0.457(7) 1 calc PR A 1
C33A C 0.7218(12) 0.5706(14) -0.0067(10) 0.095(11) Uiso 0.457(7) 1 d PG A 1
H33A H 0.7359 0.6200 -0.0276 0.113 Uiso 0.457(7) 1 calc PR A 1
C34A C 0.6834(11) 0.4895(16) -0.0439(7) 0.062(7) Uiso 0.457(7) 1 d PG A 1
H34A H 0.6718 0.4847 -0.0897 0.074 Uiso 0.457(7) 1 calc PR A 1
C35A C 0.6623(10) 0.4155(14) -0.0126(8) 0.069(8) Uiso 0.457(7) 1 d PG A 1
H35A H 0.6366 0.3612 -0.0375 0.082 Uiso 0.457(7) 1 calc PR A 1
C36A C 0.6796(10) 0.4227(13) 0.0559(8) 0.064(7) Uiso 0.457(7) 1 d PG A 1
H36A H 0.6655 0.3732 0.0768 0.077 Uiso 0.457(7) 1 calc PR A 1
P3B P 0.7640(2) 0.5865(4) 0.1778(2) 0.0333(15) Uani 0.543(7) 1 d P A 2
O32B O 0.8035(7) 0.6833(12) 0.1971(7) 0.054(4) Uani 0.543(7) 1 d P A 2
C31B C 0.7362(8) 0.5627(13) 0.0882(6) 0.043(5) Uiso 0.543(7) 1 d PG A 2
C32B C 0.7663(9) 0.6232(12) 0.0567(8) 0.083(8) Uiso 0.543(7) 1 d PG A 2
H32B H 0.7973 0.6739 0.0808 0.100 Uiso 0.543(7) 1 calc PR A 2
C33B C 0.7502(10) 0.6080(13) -0.0110(8) 0.078(8) Uiso 0.543(7) 1 d PG A 2
H33B H 0.7704 0.6485 -0.0322 0.094 Uiso 0.543(7) 1 calc PR A 2
C34B C 0.7039(10) 0.5322(14) -0.0471(6) 0.062(6) Uiso 0.543(7) 1 d PG A 2
H34B H 0.6931 0.5221 -0.0924 0.074 Uiso 0.543(7) 1 calc PR A 2
C35B C 0.6738(9) 0.4717(12) -0.0155(7) 0.078(7) Uiso 0.543(7) 1 d PG A 2
H35B H 0.6428 0.4210 -0.0397 0.094 Uiso 0.543(7) 1 calc PR A 2
C36B C 0.6899(8) 0.4869(12) 0.0521(7) 0.066(6) Uiso 0.543(7) 1 d PG A 2
H36B H 0.6698 0.4464 0.0733 0.079 Uiso 0.543(7) 1 calc PR A 2
C3 C 0.6801(6) 0.5831(11) 0.1909(5) 0.066(4) Uani 1 1 d . . .
H3A H 0.6896 0.6478 0.1775 0.079 Uiso 1 1 calc R A 1
H3B H 0.6302 0.5670 0.1634 0.079 Uiso 1 1 calc R A 1
C4 C 0.6974(7) 0.5831(11) 0.2669(5) 0.065(4) Uani 1 1 d . A .
H4A H 0.7467 0.6029 0.2933 0.078 Uiso 1 1 calc R . .
H4B H 0.6921 0.5163 0.2804 0.078 Uiso 1 1 calc R . .
P4 P 0.64069(16) 0.6644(2) 0.28532(13) 0.0429(7) Uani 1 1 d . . .
C41 C 0.6784(4) 0.6619(6) 0.3776(2) 0.043(3) Uani 1 1 d G A .
C42 C 0.6374(3) 0.6278(7) 0.4087(3) 0.074(4) Uani 1 1 d G . .
H42 H 0.5907 0.6067 0.3826 0.089 Uiso 1 1 calc R A .
C43 C 0.6661(5) 0.6252(8) 0.4790(4) 0.083(5) Uani 1 1 d G A .
H43 H 0.6387 0.6023 0.4998 0.099 Uiso 1 1 calc R . .
C44 C 0.7359(5) 0.6567(7) 0.5181(2) 0.077(4) Uani 1 1 d G . .
H44 H 0.7551 0.6550 0.5651 0.093 Uiso 1 1 calc R A .
C45 C 0.7769(4) 0.6908(7) 0.4869(3) 0.068(4) Uani 1 1 d G A .
H45 H 0.8236 0.7119 0.5131 0.082 Uiso 1 1 calc R . .
C46 C 0.7482(4) 0.6934(6) 0.4167(4) 0.067(4) Uani 1 1 d G . .
H46 H 0.7757 0.7163 0.3958 0.080 Uiso 1 1 calc R A .
O41 O 0.6510(4) 0.7657(5) 0.2617(3) 0.0398(17) Uani 1 1 d . A .
O42 O 0.5652(4) 0.6262(6) 0.2553(3) 0.0482(18) Uani 1 1 d . A .
Cu3 Cu 0.58801(6) 0.87927(9) 0.22842(5) 0.0350(3) Uani 1 1 d . . .
N5 N 0.5980(4) 0.8990(7) 0.3224(4) 0.037(2) Uani 1 1 d . A .
C110 C 0.6614(6) 0.9170(10) 0.3727(5) 0.059(4) Uani 1 1 d . . .
H110 H 0.6998 0.9232 0.3622 0.071 Uiso 1 1 calc R A .
C111 C 0.6751(5) 0.9273(9) 0.4395(4) 0.047(3) Uani 1 1 d . A .
H111 H 0.7210 0.9404 0.4729 0.057 Uiso 1 1 calc R . .
C112 C 0.6172(5) 0.9171(7) 0.4552(4) 0.035(2) Uani 1 1 d . . .
C113 C 0.5522(6) 0.8991(11) 0.4035(5) 0.060(4) Uani 1 1 d . A .
H113 H 0.5128 0.8920 0.4124 0.072 Uiso 1 1 calc R . .
C114 C 0.5433(5) 0.8911(11) 0.3380(4) 0.054(3) Uani 1 1 d . . .
H114 H 0.4977 0.8798 0.3035 0.065 Uiso 1 1 calc R A .
N7 N 0.5999(4) 0.8805(7) 0.1416(3) 0.036(2) Uani 1 1 d . A .
C120 C 0.6631(6) 0.8728(9) 0.1424(5) 0.047(3) Uani 1 1 d . . .
H120 H 0.7027 0.8633 0.1838 0.056 Uiso 1 1 calc R A .
C121 C 0.6737(6) 0.8783(10) 0.0848(5) 0.054(3) Uani 1 1 d . A .
H121 H 0.7193 0.8716 0.0875 0.064 Uiso 1 1 calc R . .
C122 C 0.6154(6) 0.8939(8) 0.0230(4) 0.040(3) Uani 1 1 d . . .
C123 C 0.5504(5) 0.9028(8) 0.0234(4) 0.041(3) Uani 1 1 d . A .
H123 H 0.5098 0.9135 -0.0170 0.049 Uiso 1 1 calc R . .
C124 C 0.5448(5) 0.8960(8) 0.0837(4) 0.038(2) Uani 1 1 d . . .
H124 H 0.4999 0.9028 0.0827 0.046 Uiso 1 1 calc R A .
P5 P 0.56796(15) 1.1016(2) 0.20055(12) 0.0380(6) Uani 1 1 d . . .
C51 C 0.5495(4) 1.1314(6) 0.1145(3) 0.042(3) Uani 1 1 d G A .
C52 C 0.4791(3) 1.1332(6) 0.0648(4) 0.057(3) Uani 1 1 d G . .
H52 H 0.4419 1.1221 0.0764 0.068 Uiso 1 1 calc R A .
C53 C 0.4644(4) 1.1515(7) -0.0022(3) 0.076(4) Uani 1 1 d G A .
H53 H 0.4173 1.1527 -0.0355 0.091 Uiso 1 1 calc R . .
C54 C 0.5201(6) 1.1681(7) -0.0196(3) 0.093(6) Uani 1 1 d G . .
H54 H 0.5103 1.1804 -0.0644 0.112 Uiso 1 1 calc R A .
C55 C 0.5905(5) 1.1663(7) 0.0301(4) 0.082(5) Uani 1 1 d G A .
H55 H 0.6277 1.1774 0.0186 0.098 Uiso 1 1 calc R . .
C56 C 0.6052(3) 1.1480(7) 0.0972(4) 0.062(3) Uani 1 1 d G . .
H56 H 0.6522 1.1468 0.1304 0.074 Uiso 1 1 calc R A .
O51 O 0.5328(4) 1.0032(5) 0.2009(3) 0.0407(17) Uani 1 1 d . A .
O52 O 0.6461(4) 1.1041(7) 0.2446(4) 0.064(2) Uani 1 1 d . A .
C5 C 0.5200(6) 1.1916(8) 0.2240(5) 0.046(3) Uani 1 1 d . A .
H5A H 0.5303 1.2573 0.2126 0.055 Uiso 1 1 calc R . .
H5B H 0.4691 1.1800 0.1986 0.055 Uiso 1 1 calc R . .
C6 C 0.5414(6) 1.1865(8) 0.3017(5) 0.045(3) Uani 1 1 d . . .
H6A H 0.5838 1.2264 0.3261 0.054 Uiso 1 1 calc R A .
H6B H 0.5528 1.1186 0.3171 0.054 Uiso 1 1 calc R . .
P6 P 0.47013(15) 1.2306(2) 0.32038(12) 0.0365(6) Uani 1 1 d . A .
C61 C 0.5084(4) 1.2426(6) 0.4104(3) 0.045(3) Uani 1 1 d G . .
C62 C 0.4823(5) 1.1884(6) 0.4484(4) 0.084(5) Uani 1 1 d G A .
H62 H 0.4443 1.1449 0.4270 0.101 Uiso 1 1 calc R . .
C63 C 0.5130(6) 1.1992(8) 0.5183(4) 0.096(6) Uani 1 1 d G A .
H63 H 0.4955 1.1630 0.5437 0.115 Uiso 1 1 calc R . .
C64 C 0.5698(6) 1.2642(9) 0.5503(3) 0.099(6) Uani 1 1 d G A .
H64 H 0.5903 1.2715 0.5971 0.119 Uiso 1 1 calc R . .
C65 C 0.5959(4) 1.3184(8) 0.5123(4) 0.102(6) Uani 1 1 d G A .
H65 H 0.6339 1.3619 0.5337 0.122 Uiso 1 1 calc R . .
C66 C 0.5652(4) 1.3076(7) 0.4424(4) 0.077(4) Uani 1 1 d G A .
H66 H 0.5827 1.3438 0.4169 0.093 Uiso 1 1 calc R . .
O61 O 0.4477(4) 1.3314(5) 0.2889(3) 0.0375(16) Uani 1 1 d . . .
O62 O 0.4129(4) 1.1536(6) 0.2985(4) 0.0495(19) Uani 1 1 d . . .
Cu4 Cu 0.35333(7) 1.39941(10) 0.24816(5) 0.0373(3) Uani 1 1 d . A .
N6 N 0.3583(4) 1.4151(6) 0.3415(4) 0.034(2) Uani 1 1 d . . .
C115 C 0.3051(6) 1.3864(10) 0.3551(4) 0.053(3) Uani 1 1 d . A .
H115 H 0.2629 1.3646 0.3195 0.064 Uiso 1 1 calc R . .
C116 C 0.3095(6) 1.3872(10) 0.4190(4) 0.050(3) Uani 1 1 d . . .
H116 H 0.2712 1.3650 0.4262 0.060 Uiso 1 1 calc R A .
C117 C 0.3707(5) 1.4210(7) 0.4726(4) 0.034(2) Uani 1 1 d . . .
C118 C 0.4257(6) 1.4546(8) 0.4577(5) 0.043(3) Uani 1 1 d . . .
H118 H 0.4681 1.4785 0.4918 0.051 Uiso 1 1 calc R A .
C119 C 0.4159(6) 1.4518(8) 0.3913(5) 0.046(3) Uani 1 1 d . A .
H119 H 0.4518 1.4770 0.3815 0.055 Uiso 1 1 calc R . .
N8 N 0.3619(4) 1.3997(7) 0.1602(3) 0.035(2) Uani 1 1 d . . .
C125 C 0.4095(7) 1.4562(9) 0.1521(5) 0.053(3) Uani 1 1 d . A .
H125 H 0.4386 1.4976 0.1873 0.064 Uiso 1 1 calc R . .
C126 C 0.4175(6) 1.4556(9) 0.0925(5) 0.052(3) Uani 1 1 d . . .
H126 H 0.4520 1.4957 0.0890 0.062 Uiso 1 1 calc R A .
C127 C 0.3770(5) 1.3992(8) 0.0411(4) 0.037(2) Uani 1 1 d . . .
C128 C 0.3253(7) 1.3443(11) 0.0486(5) 0.065(4) Uani 1 1 d . . .
H128 H 0.2940 1.3051 0.0131 0.078 Uiso 1 1 calc R A .
C129 C 0.3200(7) 1.3477(10) 0.1084(5) 0.063(4) Uani 1 1 d . A .
H129 H 0.2843 1.3104 0.1121 0.076 Uiso 1 1 calc R . .
P7 P 0.24774(14) 1.5768(2) 0.17805(12) 0.0337(6) Uani 1 1 d . A .
C71 C 0.2172(4) 1.5627(6) 0.0878(2) 0.043(3) Uani 1 1 d G . .
C72 C 0.1714(4) 1.4850(5) 0.0546(3) 0.057(3) Uani 1 1 d G . .
H72 H 0.1557 1.4424 0.0785 0.068 Uiso 1 1 calc R . .
C73 C 0.1490(4) 1.4708(6) -0.0144(3) 0.064(4) Uani 1 1 d G . .
H73 H 0.1184 1.4188 -0.0366 0.077 Uiso 1 1 calc R . .
C74 C 0.1725(5) 1.5344(7) -0.0501(2) 0.078(5) Uani 1 1 d G . .
H74 H 0.1575 1.5250 -0.0962 0.094 Uiso 1 1 calc R . .
C75 C 0.2183(5) 1.6122(6) -0.0168(3) 0.069(4) Uani 1 1 d G . .
H75 H 0.2339 1.6547 -0.0407 0.082 Uiso 1 1 calc R . .
C76 C 0.2407(4) 1.6263(5) 0.0521(3) 0.058(3) Uani 1 1 d G . .
H76 H 0.2713 1.6783 0.0744 0.069 Uiso 1 1 calc R . .
O71 O 0.2653(4) 1.4761(5) 0.2099(3) 0.0401(17) Uani 1 1 d . . .
O72 O 0.3051(4) 1.6530(7) 0.2051(4) 0.056(2) Uani 1 1 d . . .
C7 C 0.1696(5) 1.6207(9) 0.1872(4) 0.042(3) Uani 1 1 d . . .
H7A H 0.1587 1.6880 0.1704 0.050 Uiso 1 1 calc R A .
H7B H 0.1287 1.5795 0.1602 0.050 Uiso 1 1 calc R . .
C8 C 0.1822(6) 1.6179(8) 0.2617(5) 0.043(3) Uani 1 1 d . A .
H8A H 0.2331 1.6246 0.2906 0.052 Uiso 1 1 calc R . .
H8B H 0.1674 1.5538 0.2708 0.052 Uiso 1 1 calc R . .
P8 P 0.13559(13) 1.71270(19) 0.28338(11) 0.0318(6) Uani 1 1 d . . .
C81 C 0.1646(3) 1.6977(6) 0.3737(2) 0.038(2) Uani 1 1 d G A .
C82 C 0.1152(3) 1.6985(6) 0.4001(3) 0.048(3) Uani 1 1 d G . .
H82 H 0.0667 1.7051 0.3714 0.058 Uiso 1 1 calc R A .
C83 C 0.1381(4) 1.6895(6) 0.4695(3) 0.068(4) Uani 1 1 d G A .
H83 H 0.1050 1.6901 0.4872 0.082 Uiso 1 1 calc R . .
C84 C 0.2106(4) 1.6798(7) 0.5125(2) 0.064(4) Uani 1 1 d G . .
H84 H 0.2260 1.6737 0.5590 0.077 Uiso 1 1 calc R A .
C85 C 0.2601(3) 1.6789(7) 0.4861(3) 0.070(4) Uani 1 1 d G A .
H85 H 0.3086 1.6724 0.5148 0.084 Uiso 1 1 calc R . .
C86 C 0.2371(3) 1.6879(6) 0.4167(3) 0.054(3) Uani 1 1 d G . .
H86 H 0.2702 1.6874 0.3990 0.065 Uiso 1 1 calc R A .
O81 O 0.1647(4) 1.8110(5) 0.2723(3) 0.0392(17) Uani 1 1 d . . .
O82 O 0.0574(4) 1.7001(6) 0.2470(3) 0.0478(19) Uani 1 1 d . A .
O1W O 1.2354(5) 0.0230(7) 0.3012(4) 0.073(2) Uiso 1 1 d . . .
O2W O 0.9457(4) 0.6437(6) 0.2754(3) 0.0500(19) Uiso 1 1 d . . .
O3W O 0.4878(4) 0.7820(6) 0.1775(4) 0.0508(19) Uiso 1 1 d . A .
O4W O 0.2910(4) 1.2513(6) 0.2221(3) 0.0464(18) Uiso 1 1 d . . .
O5W O 0.5995(5) 0.4976(8) -0.2098(5) 0.085(3) Uiso 1 1 d . . .
O6W O 0.6903(5) 1.3109(7) 0.7098(4) 0.075(3) Uiso 1 1 d . . .
O7W O 0.3811(5) 0.9827(8) 0.3568(5) 0.085(3) Uiso 1 1 d . . .
O8W O 0.3507(5) 0.8165(8) 0.1582(5) 0.079(3) Uiso 1 1 d . . .
O9W O 0.4469(5) 1.5941(8) 0.2937(5) 0.082(3) Uiso 1 1 d . . .
O10W O 0.9791(6) -0.1416(10) 0.1805(6) 0.116(4) Uiso 1 1 d . . .
O11W O 0.8799(8) 0.1494(12) 0.3732(7) 0.049(4) Uiso 0.50 1 d P . .
O12W O 0.5688(8) 1.4254(12) 0.2798(7) 0.058(4) Uiso 0.50 1 d P . .
O13W O 0.7192(10) 0.2694(14) 0.3059(9) 0.071(5) Uiso 0.50 1 d P . .
O14W O 0.8592(11) 0.8805(18) 0.2127(10) 0.098(6) Uiso 0.50 1 d P . .
O15W O 0.8355(11) 0.1893(16) 0.2005(10) 0.089(6) Uiso 0.50 1 d P . .
O16W O 1.2252(12) 0.5148(18) 0.7150(11) 0.102(7) Uiso 0.50 1 d P . .
O17W O 0.6864(14) 0.373(2) 0.3879(13) 0.136(9) Uiso 0.50 1 d P . .
O18W O 0.4213(19) 0.887(3) -0.1483(17) 0.186(13) Uiso 0.50 1 d P . .
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 0 '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 0.006 '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
O11 Cu1 N1 88.7(3) . . ?
O11 Cu1 O81 178.3(3) . 1_635 ?
N1 Cu1 O81 90.4(3) . 1_635 ?
O11 Cu1 N3 89.9(3) . . ?
N1 Cu1 N3 172.1(3) . . ?
O81 Cu1 N3 90.8(3) 1_635 . ?
O11 Cu1 O1W 89.3(3) . . ?
N1 Cu1 O1W 90.7(3) . . ?
O81 Cu1 O1W 92.1(3) 1_635 . ?
N3 Cu1 O1W 97.0(3) . . ?
C94 N1 C90 116.7(7) . . ?
C94 N1 Cu1 120.8(6) . . ?
C90 N1 Cu1 122.4(6) . . ?
N1 C90 C91 123.5(9) . . ?
C92 C91 C90 119.7(9) . . ?
C91 C92 C93 117.9(8) . . ?
C91 C92 C97 123.4(8) . 2_746 ?
C93 C92 C97 118.6(9) . 2_746 ?
C94 C93 C92 119.1(9) . . ?
N1 C94 C93 123.0(8) . . ?
C100 N3 C104 117.5(8) . . ?
C100 N3 Cu1 118.6(6) . . ?
C104 N3 Cu1 123.8(7) . . ?
N3 C100 C101 123.9(9) . . ?
C100 C101 C102 118.6(9) . . ?
C103 C102 C101 118.0(8) . . ?
C103 C102 C107 121.6(8) . 2_745 ?
C101 C102 C107 120.4(9) . 2_745 ?
C102 C103 C104 119.1(9) . . ?
N3 C104 C103 122.9(10) . . ?
O12 P1 O11 117.4(4) . . ?
O12 P1 C1 109.5(5) . . ?
O11 P1 C1 105.9(5) . . ?
O12 P1 C11 110.5(4) . . ?
O11 P1 C11 107.8(3) . . ?
C1 P1 C11 104.8(4) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 P1 119.9(4) . . ?
C16 C11 P1 120.1(4) . . ?
C11 C12 C13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C13 C14 C15 120.0 . . ?
C14 C15 C16 120.0 . . ?
C15 C16 C11 120.0 . . ?
P1 O11 Cu1 134.3(4) . . ?
C2 C1 P1 112.3(7) . . ?
C1 C2 P2 109.1(7) . . ?
O22 P2 O21 117.9(5) . . ?
O22 P2 C2 108.5(5) . . ?
O21 P2 C2 106.7(5) . . ?
O22 P2 C21 109.4(4) . . ?
O21 P2 C21 106.4(4) . . ?
C2 P2 C21 107.4(4) . . ?
C22 C21 C26 120.0 . . ?
C22 C21 P2 120.0(4) . . ?
C26 C21 P2 120.0(4) . . ?
C23 C22 C21 120.0 . . ?
C24 C23 C22 120.0 . . ?
C23 C24 C25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C21 120.0 . . ?
P2 O21 Cu2 117.9(4) . . ?
O21 Cu2 O31 169.3(4) . . ?
O21 Cu2 N4 88.8(3) . . ?
O31 Cu2 N4 90.4(3) . . ?
O21 Cu2 N2 90.0(3) . . ?
O31 Cu2 N2 88.9(3) . . ?
N4 Cu2 N2 170.4(4) . . ?
O21 Cu2 O2W 94.2(3) . . ?
O31 Cu2 O2W 96.5(4) . . ?
N4 Cu2 O2W 97.3(3) . . ?
N2 Cu2 O2W 92.3(3) . . ?
C99 N2 C95 118.4(7) . . ?
C99 N2 Cu2 122.0(6) . . ?
C95 N2 Cu2 119.4(6) . . ?
N2 C95 C96 122.2(9) . . ?
C97 C96 C95 120.9(10) . . ?
C96 C97 C98 117.1(8) . . ?
C96 C97 C92 123.0(9) . 2_756 ?
C98 C97 C92 119.9(9) . 2_756 ?
C99 C98 C97 118.0(9) . . ?
N2 C99 C98 123.3(9) . . ?
C109 N4 C105 116.3(7) . . ?
C109 N4 Cu2 121.8(7) . . ?
C105 N4 Cu2 121.6(6) . . ?
N4 C105 C106 123.0(9) . . ?
C105 C106 C107 119.7(10) . . ?
C108 C107 C106 116.4(8) . . ?
C108 C107 C102 121.6(8) . 2_755 ?
C106 C107 C102 122.0(9) . 2_755 ?
C109 C108 C107 120.2(10) . . ?
N4 C109 C108 124.2(11) . . ?
P3A O31 P3B 64.4(6) . . ?
P3A O31 Cu2 154.7(10) . . ?
P3B O31 Cu2 136.2(7) . . ?
O31 P3A C31A 108.3(8) . . ?
O31 P3A C3 110.2(8) . . ?
C31A P3A C3 101.1(8) . . ?
O31 P3A O32A 103.9(8) . . ?
C31A P3A O32A 108.2(8) . . ?
C3 P3A O32A 124.5(8) . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A P3A 129.8(11) . . ?
C36A C31A P3A 110.0(11) . . ?
C33A C32A C31A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
O31 P3B O32B 110.0(7) . . ?
O31 P3B C31B 111.1(7) . . ?
O32B P3B C31B 109.5(8) . . ?
O31 P3B C3 105.8(6) . . ?
O32B P3B C3 113.8(7) . . ?
C31B P3B C3 106.6(6) . . ?
C32B C31B C36B 120.0 . . ?
C32B C31B P3B 116.0(9) . . ?
C36B C31B P3B 123.9(9) . . ?
C31B C32B C33B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C35B C36B C31B 120.0 . . ?
C4 C3 P3A 106.5(8) . . ?
C4 C3 P3B 112.0(8) . . ?
P3A C3 P3B 45.2(4) . . ?
C3 C4 P4 112.5(8) . . ?
O42 P4 O41 116.1(4) . . ?
O42 P4 C4 111.0(6) . . ?
O41 P4 C4 105.7(5) . . ?
O42 P4 C41 109.6(4) . . ?
O41 P4 C41 110.0(4) . . ?
C4 P4 C41 103.8(5) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 P4 119.9(4) . . ?
C46 C41 P4 120.1(4) . . ?
C41 C42 C43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C41 120.0 . . ?
P4 O41 Cu3 132.1(4) . . ?
O41 Cu3 O51 173.9(3) . . ?
O41 Cu3 N5 88.3(3) . . ?
O51 Cu3 N5 89.1(3) . . ?
O41 Cu3 N7 91.1(3) . . ?
O51 Cu3 N7 90.1(3) . . ?
N5 Cu3 N7 165.8(4) . . ?
O41 Cu3 O3W 92.9(3) . . ?
O51 Cu3 O3W 93.1(3) . . ?
N5 Cu3 O3W 103.7(3) . . ?
N7 Cu3 O3W 90.5(3) . . ?
C110 N5 C114 116.9(8) . . ?
C110 N5 Cu3 120.1(6) . . ?
C114 N5 Cu3 123.0(7) . . ?
N5 C110 C111 125.1(9) . . ?
C110 C111 C112 117.3(9) . . ?
C113 C112 C111 117.5(8) . . ?
C113 C112 C117 122.4(9) . 2_646 ?
C111 C112 C117 120.0(9) . 2_646 ?
C112 C113 C114 121.2(9) . . ?
N5 C114 C113 122.0(10) . . ?
C124 N7 C120 118.2(7) . . ?
C124 N7 Cu3 120.0(6) . . ?
C120 N7 Cu3 121.6(6) . . ?
N7 C120 C121 123.2(9) . . ?
C120 C121 C122 119.0(9) . . ?
C123 C122 C121 116.9(7) . . ?
C123 C122 C127 121.5(9) . 2_645 ?
C121 C122 C127 121.6(8) . 2_645 ?
C122 C123 C124 120.3(9) . . ?
N7 C124 C123 122.4(9) . . ?
O52 P5 O51 114.2(5) . . ?
O52 P5 C5 112.8(5) . . ?
O51 P5 C5 105.1(4) . . ?
O52 P5 C51 110.2(4) . . ?
O51 P5 C51 108.7(4) . . ?
C5 P5 C51 105.3(4) . . ?
C52 C51 C56 120.0 . . ?
C52 C51 P5 119.5(4) . . ?
C56 C51 P5 120.4(4) . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C56 120.0 . . ?
C55 C56 C51 120.0 . . ?
P5 O51 Cu3 121.8(4) . . ?
C6 C5 P5 111.0(7) . . ?
C5 C6 P6 111.6(7) . . ?
O62 P6 O61 116.1(4) . . ?
O62 P6 C61 108.8(4) . . ?
O61 P6 C61 109.0(4) . . ?
O62 P6 C6 108.5(5) . . ?
O61 P6 C6 108.2(5) . . ?
C61 P6 C6 105.8(4) . . ?
C62 C61 C66 120.0 . . ?
C62 C61 P6 121.2(5) . . ?
C66 C61 P6 118.8(5) . . ?
C61 C62 C63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C63 C64 C65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C61 120.0 . . ?
P6 O61 Cu4 132.0(4) . . ?
O71 Cu4 O61 175.3(3) . . ?
O71 Cu4 N8 92.8(3) . . ?
O61 Cu4 N8 86.8(3) . . ?
O71 Cu4 N6 90.0(3) . . ?
O61 Cu4 N6 89.6(3) . . ?
N8 Cu4 N6 170.6(4) . . ?
O71 Cu4 O4W 91.9(3) . . ?
O61 Cu4 O4W 92.7(3) . . ?
N8 Cu4 O4W 92.4(3) . . ?
N6 Cu4 O4W 96.5(3) . . ?
C119 N6 C115 118.0(8) . . ?
C119 N6 Cu4 120.3(6) . . ?
C115 N6 Cu4 121.6(7) . . ?
N6 C115 C116 123.0(10) . . ?
C115 C116 C117 120.1(10) . . ?
C116 C117 C118 116.7(8) . . ?
C116 C117 C112 123.9(8) . 2_656 ?
C118 C117 C112 119.3(9) . 2_656 ?
C119 C118 C117 119.0(10) . . ?
N6 C119 C118 123.1(9) . . ?
C129 N8 C125 116.6(8) . . ?
C129 N8 Cu4 122.1(7) . . ?
C125 N8 Cu4 121.2(7) . . ?
N8 C125 C126 122.1(10) . . ?
C127 C126 C125 121.0(10) . . ?
C126 C127 C128 116.7(8) . . ?
C126 C127 C122 123.1(9) . 2_655 ?
C128 C127 C122 120.2(9) . 2_655 ?
C127 C128 C129 119.8(11) . . ?
N8 C129 C128 123.7(10) . . ?
O72 P7 O71 117.0(4) . . ?
O72 P7 C71 110.1(4) . . ?
O71 P7 C71 108.2(4) . . ?
O72 P7 C7 109.3(5) . . ?
O71 P7 C7 106.7(5) . . ?
C71 P7 C7 104.9(4) . . ?
C72 C71 C76 120.0 . . ?
C72 C71 P7 119.0(4) . . ?
C76 C71 P7 121.0(4) . . ?
C73 C72 C71 120.0 . . ?
C72 C73 C74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C76 C75 C74 120.0 . . ?
C75 C76 C71 120.0 . . ?
P7 O71 Cu4 132.4(4) . . ?
C8 C7 P7 111.5(7) . . ?
C7 C8 P8 114.0(7) . . ?
O82 P8 O81 115.9(4) . . ?
O82 P8 C8 111.8(5) . . ?
O81 P8 C8 106.2(4) . . ?
O82 P8 C81 109.6(3) . . ?
O81 P8 C81 108.0(4) . . ?
C8 P8 C81 104.7(4) . . ?
C82 C81 C86 120.0 . . ?
C82 C81 P8 120.5(4) . . ?
C86 C81 P8 119.5(4) . . ?
C83 C82 C81 120.0 . . ?
C82 C83 C84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C84 C85 C86 120.0 . . ?
C85 C86 C81 120.0 . . ?
P8 O81 Cu1 132.1(4) . 1_475 ?
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 O11 1.962(7) . ?
Cu1 N1 1.986(6) . ?
Cu1 O81 1.991(7) 1_635 ?
Cu1 N3 1.992(7) . ?
Cu1 O1W 2.372(9) . ?
N1 C94 1.345(12) . ?
N1 C90 1.333(12) . ?
C90 C91 1.371(11) . ?
C91 C92 1.358(13) . ?
C92 C93 1.396(13) . ?
C92 C97 1.500(11) 2_746 ?
C93 C94 1.365(11) . ?
N3 C100 1.306(12) . ?
N3 C104 1.318(12) . ?
C100 C101 1.383(11) . ?
C101 C102 1.385(12) . ?
C102 C103 1.353(13) . ?
C102 C107 1.496(11) 2_745 ?
C103 C104 1.403(12) . ?
P1 O12 1.493(7) . ?
P1 O11 1.522(7) . ?
P1 C1 1.808(9) . ?
P1 C11 1.823(5) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C1 C2 1.533(12) . ?
C2 P2 1.800(10) . ?
P2 O22 1.478(8) . ?
P2 O21 1.530(8) . ?
P2 C21 1.813(5) . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C25 C26 1.3900 . ?
O21 Cu2 1.945(7) . ?
Cu2 O31 1.958(8) . ?
Cu2 N4 2.011(6) . ?
Cu2 N2 2.016(6) . ?
Cu2 O2W 2.258(8) . ?
N2 C99 1.293(12) . ?
N2 C95 1.323(12) . ?
C95 C96 1.369(12) . ?
C96 C97 1.347(13) . ?
C97 C98 1.397(13) . ?
C97 C92 1.500(11) 2_756 ?
C98 C99 1.396(12) . ?
N4 C109 1.315(12) . ?
N4 C105 1.343(12) . ?
C105 C106 1.369(11) . ?
C106 C107 1.389(12) . ?
C107 C108 1.368(14) . ?
C107 C102 1.496(11) 2_755 ?
C108 C109 1.359(11) . ?
O31 P3A 1.327(10) . ?
O31 P3B 1.378(11) . ?
P3A C31A 1.785(14) . ?
P3A C3 1.859(13) . ?
P3A O32A 1.90(2) . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C34A C35A 1.3900 . ?
C35A C36A 1.3900 . ?
P3B O32B 1.502(17) . ?
P3B C31B 1.820(11) . ?
P3B C3 1.897(12) . ?
C31B C32B 1.3900 . ?
C31B C36B 1.3900 . ?
C32B C33B 1.3900 . ?
C33B C34B 1.3900 . ?
C34B C35B 1.3900 . ?
C35B C36B 1.3900 . ?
C3 C4 1.547(13) . ?
C4 P4 1.786(11) . ?
P4 O42 1.503(8) . ?
P4 O41 1.512(7) . ?
P4 C41 1.826(5) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
O41 Cu3 1.940(7) . ?
Cu3 O51 1.970(7) . ?
Cu3 N5 2.002(7) . ?
Cu3 N7 2.033(6) . ?
Cu3 O3W 2.297(8) . ?
N5 C110 1.319(13) . ?
N5 C114 1.333(11) . ?
C110 C111 1.375(12) . ?
C111 C112 1.402(13) . ?
C112 C113 1.354(14) . ?
C112 C117 1.495(11) 2_646 ?
C113 C114 1.375(12) . ?
N7 C124 1.302(11) . ?
N7 C120 1.314(11) . ?
C120 C121 1.382(12) . ?
C121 C122 1.381(13) . ?
C122 C123 1.363(13) . ?
C122 C127 1.490(9) 2_645 ?
C123 C124 1.387(11) . ?
P5 O52 1.483(8) . ?
P5 O51 1.519(8) . ?
P5 C5 1.788(10) . ?
P5 C51 1.804(5) . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C5 C6 1.568(13) . ?
C6 P6 1.808(10) . ?
P6 O62 1.493(8) . ?
P6 O61 1.504(8) . ?
P6 C61 1.786(6) . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
O61 Cu4 1.991(7) . ?
Cu4 O71 1.946(7) . ?
Cu4 N8 2.022(6) . ?
Cu4 N6 2.023(6) . ?
Cu4 O4W 2.315(8) . ?
N6 C119 1.313(13) . ?
N6 C115 1.327(12) . ?
C115 C116 1.368(11) . ?
C116 C117 1.378(13) . ?
C117 C118 1.401(13) . ?
C117 C112 1.495(11) 2_656 ?
C118 C119 1.383(11) . ?
N8 C129 1.294(13) . ?
N8 C125 1.326(13) . ?
C125 C126 1.391(11) . ?
C126 C127 1.316(14) . ?
C127 C128 1.376(14) . ?
C127 C122 1.490(9) 2_655 ?
C128 C129 1.370(12) . ?
P7 O72 1.487(8) . ?
P7 O71 1.499(7) . ?
P7 C71 1.808(5) . ?
P7 C7 1.827(9) . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 C73 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C7 C8 1.541(12) . ?
C8 P8 1.795(11) . ?
P8 O82 1.475(7) . ?
P8 O81 1.523(7) . ?
P8 C81 1.815(5) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C83 C84 1.3900 . ?
C84 C85 1.3900 . ?
C85 C86 1.3900 . ?
O81 Cu1 1.991(7) 1_475 ?
