#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/35/7013504.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_7013504
loop_
_publ_author_name
'Doyle, Robert P.'
'Kruger, Paul E.'
'Moubaraki, Boujemaa'
'Murray, Keith S.'
'Nieuwenhuyzen, Mark'
_publ_section_title
;
 Synthesis and structural and magnetic characterisation of tetranuclear
 Cu(ii) complexes possessing novel [Cu4(�4-PO4)2(�2-CO3)]
 butterfly cores that exhibit supramolecular isomerismElectronic
 supplementary information (ESI) available: Figs. S1?3: Selected views
 of the 3D H-bonded water networks encapsulating 1, 1a and 2 showing
 oxygen?oxygen close contacts. See
 http://www.rsc.org/suppdata/dt/b3/b309275e/
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              4230
_journal_paper_doi               10.1039/b309275e
_journal_year                    2003
_chemical_formula_sum            'C49 H79 Cu4 N8 O32.5 P2'
_chemical_formula_weight         1616.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.999(10)
_cell_angle_beta                 100.838(10)
_cell_angle_gamma                114.495(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4810(17)
_cell_length_b                   14.7144(18)
_cell_length_c                   20.655(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      4.90
_cell_volume                     3288.8(9)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11941
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.421
_exptl_absorpt_correction_T_max  0.9452
_exptl_absorpt_correction_T_min  0.8070
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Psi Scans'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'Irregular block'
_exptl_crystal_F_000             1662
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.371
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     786
_refine_ls_number_reflns         11366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1104
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1035P)²+18.2607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1866
_refine_ls_wR_factor_ref         0.2114
_reflns_number_gt                7933
_reflns_number_total             11366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b309275e.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_cell_volume        3288.7(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C49 H79 Cu4 N8 O32.50 P2'
_cod_database_code               7013504
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.92949(8) 0.61203(6) 0.32935(4) 0.0286(2) Uani 1 1 d . . .
Cu2 Cu 1.18832(8) 0.80699(7) 0.34333(5) 0.0341(3) Uani 1 1 d . . .
Cu3 Cu 0.79884(8) 0.59552(6) 0.16748(4) 0.0275(2) Uani 1 1 d . . .
Cu4 Cu 0.99180(8) 0.82769(7) 0.15989(5) 0.0318(2) Uani 1 1 d . . .
P1 P 0.9397(2) 0.81369(14) 0.30088(11) 0.0344(5) Uani 1 1 d . . .
O11 O 0.8870(5) 0.7239(4) 0.3356(3) 0.0387(13) Uani 1 1 d . . .
O12 O 1.0811(5) 0.8712(4) 0.3278(3) 0.0371(13) Uani 1 1 d . . .
O13 O 0.9021(4) 0.7669(4) 0.2233(3) 0.0325(12) Uani 1 1 d . . .
O14 O 0.8867(6) 0.8880(4) 0.3156(3) 0.0474(15) Uani 1 1 d . . .
P2 P 1.07524(17) 0.66865(14) 0.19702(10) 0.0273(4) Uani 1 1 d . . .
O21 O 0.9443(4) 0.5870(4) 0.1557(2) 0.0298(11) Uani 1 1 d . . .
O22 O 1.1058(5) 0.7730(4) 0.1788(3) 0.0316(11) Uani 1 1 d . . .
O23 O 1.0817(4) 0.6822(3) 0.2739(2) 0.0277(11) Uani 1 1 d . . .
O24 O 1.1676(5) 0.6338(4) 0.1804(3) 0.0329(12) Uani 1 1 d . . .
C3 C 0.7090(7) 0.4478(6) 0.2455(4) 0.0343(17) Uani 1 1 d . . .
O31 O 0.8018(4) 0.5346(4) 0.2448(3) 0.0349(12) Uani 1 1 d . . .
O32 O 0.7017(5) 0.4277(5) 0.3025(3) 0.0486(15) Uani 1 1 d . . .
O33 O 0.6344(5) 0.3904(4) 0.1894(3) 0.0455(14) Uani 1 1 d . . .
N1A N 1.0256(6) 0.6638(5) 0.4287(3) 0.0353(15) Uani 1 1 d . . .
C2A C 1.0387(8) 0.7446(6) 0.4739(4) 0.049(2) Uani 1 1 d . . .
H2AA H 1.0017 0.7859 0.4596 0.058 Uiso 1 1 calc R . .
C3A C 1.1059(9) 0.7702(8) 0.5424(5) 0.063(3) Uani 1 1 d . . .
H3AA H 1.1130 0.8271 0.5742 0.075 Uiso 1 1 calc R . .
C4A C 1.1606(9) 0.7113(9) 0.5619(5) 0.066(3) Uani 1 1 d . . .
H4AA H 1.2093 0.7292 0.6073 0.079 Uiso 1 1 calc R . .
C5A C 1.1459(7) 0.6247(8) 0.5157(5) 0.055(3) Uani 1 1 d . . .
C6A C 1.1952(8) 0.5564(10) 0.5315(5) 0.066(3) Uani 1 1 d . . .
H6AA H 1.2420 0.5690 0.5766 0.079 Uiso 1 1 calc R . .
C7A C 1.1776(8) 0.4740(10) 0.4843(5) 0.062(3) Uani 1 1 d . . .
H7AA H 1.2136 0.4309 0.4964 0.074 Uiso 1 1 calc R . .
C8A C 1.1043(8) 0.4515(8) 0.4156(5) 0.049(2) Uani 1 1 d . . .
C9A C 1.0791(9) 0.3674(8) 0.3644(5) 0.059(3) Uani 1 1 d . . .
H9AA H 1.1110 0.3206 0.3732 0.070 Uiso 1 1 calc R . .
C10A C 1.0066(9) 0.3528(7) 0.3003(5) 0.055(3) Uani 1 1 d . . .
H10A H 0.9873 0.2950 0.2651 0.066 Uiso 1 1 calc R . .
C11A C 0.9623(8) 0.4229(6) 0.2878(4) 0.0375(18) Uani 1 1 d . . .
H11A H 0.9151 0.4133 0.2433 0.045 Uiso 1 1 calc R . .
N12A N 0.9836(5) 0.5020(5) 0.3355(3) 0.0309(14) Uani 1 1 d . . .
C13A C 1.0554(7) 0.5170(6) 0.3988(4) 0.0366(18) Uani 1 1 d . . .
C14A C 1.0765(7) 0.6046(7) 0.4485(4) 0.041(2) Uani 1 1 d . . .
N1B N 1.2950(5) 0.7410(5) 0.3771(3) 0.0343(15) Uani 1 1 d . . .
C2B C 1.3007(7) 0.6582(6) 0.3442(4) 0.0400(19) Uani 1 1 d . . .
H2BA H 1.2555 0.6270 0.2979 0.048 Uiso 1 1 calc R . .
C3B C 1.3716(7) 0.6180(7) 0.3770(4) 0.047(2) Uani 1 1 d . . .
H3BA H 1.3745 0.5595 0.3530 0.056 Uiso 1 1 calc R . .
C4B C 1.4381(8) 0.6618(7) 0.4441(4) 0.049(2) Uani 1 1 d . . .
H4BA H 1.4866 0.6335 0.4660 0.059 Uiso 1 1 calc R . .
C5B C 1.4342(7) 0.7467(7) 0.4792(4) 0.049(2) Uani 1 1 d . . .
C6B C 1.4964(8) 0.7983(9) 0.5495(4) 0.060(3) Uani 1 1 d . . .
H6BA H 1.5462 0.7739 0.5746 0.072 Uiso 1 1 calc R . .
C7B C 1.4871(9) 0.8788(9) 0.5805(5) 0.069(3) Uani 1 1 d . . .
H7BA H 1.5302 0.9107 0.6270 0.083 Uiso 1 1 calc R . .
C8B C 0.9414(8) 0.8703(6) -0.0386(4) 0.044(2) Uani 1 1 d . . .
C9B C 1.3973(9) 1.0033(8) 0.5732(5) 0.063(3) Uani 1 1 d . . .
H9BA H 1.4397 1.0404 0.6190 0.076 Uiso 1 1 calc R . .
C10B C 1.3234(10) 1.0314(8) 0.5357(5) 0.066(3) Uani 1 1 d . . .
H10B H 1.3110 1.0873 0.5555 0.080 Uiso 1 1 calc R . .
C11B C 1.2620(9) 0.9789(7) 0.4661(5) 0.056(3) Uani 1 1 d . . .
H11B H 1.2109 1.0014 0.4400 0.067 Uiso 1 1 calc R . .
N12B N 1.2752(6) 0.8999(5) 0.4376(3) 0.0432(18) Uani 1 1 d . . .
C13B C 1.3508(7) 0.8701(7) 0.4762(4) 0.044(2) Uani 1 1 d . . .
C14B C 1.3604(7) 0.7844(6) 0.4434(4) 0.041(2) Uani 1 1 d . . .
N1C N 0.7567(5) 0.6123(4) 0.0718(3) 0.0272(13) Uani 1 1 d . . .
C2C C 0.8149(7) 0.6124(5) 0.0243(4) 0.0332(17) Uani 1 1 d . . .
H2CA H 0.8874 0.6043 0.0345 0.040 Uiso 1 1 calc R . .
C3C C 0.7739(7) 0.6239(5) -0.0397(4) 0.0349(18) Uani 1 1 d . . .
H3CA H 0.8181 0.6238 -0.0724 0.042 Uiso 1 1 calc R . .
C4C C 0.6684(7) 0.6355(5) -0.0558(4) 0.0359(18) Uani 1 1 d . . .
H4CA H 0.6401 0.6447 -0.0992 0.043 Uiso 1 1 calc R . .
C5C C 0.6040(7) 0.6333(5) -0.0071(4) 0.0321(17) Uani 1 1 d . . .
C6C C 0.4906(8) 0.6403(6) -0.0185(4) 0.041(2) Uani 1 1 d . . .
H6CA H 0.4565 0.6484 -0.0611 0.050 Uiso 1 1 calc R . .
C7C C 0.4316(7) 0.6356(6) 0.0309(4) 0.0400(19) Uani 1 1 d . . .
H7CA H 0.3581 0.6425 0.0225 0.048 Uiso 1 1 calc R . .
C8C C 0.4768(7) 0.6207(5) 0.0948(4) 0.0337(17) Uani 1 1 d . . .
C9C C 0.4172(7) 0.6094(6) 0.1467(4) 0.043(2) Uani 1 1 d . . .
H9CA H 0.3414 0.6122 0.1408 0.051 Uiso 1 1 calc R . .
C10C C 0.4706(8) 0.5943(6) 0.2064(5) 0.045(2) Uani 1 1 d . . .
H10C H 0.4308 0.5856 0.2417 0.054 Uiso 1 1 calc R . .
C11C C 0.5817(7) 0.5919(6) 0.2149(4) 0.0375(18) Uani 1 1 d . . .
H11C H 0.6182 0.5837 0.2570 0.045 Uiso 1 1 calc R . .
N12C N 0.6397(6) 0.6006(5) 0.1666(3) 0.0316(14) Uani 1 1 d . . .
C13C C 0.5893(6) 0.6151(5) 0.1081(4) 0.0276(15) Uani 1 1 d . . .
C14C C 0.6522(6) 0.6211(5) 0.0565(4) 0.0263(15) Uani 1 1 d . . .
N1D N 0.8626(6) 0.8688(5) 0.1227(3) 0.0359(15) Uani 1 1 d . . .
C2D C 0.7806(8) 0.8786(6) 0.1511(5) 0.046(2) Uani 1 1 d . . .
H2DA H 0.7851 0.8726 0.1966 0.056 Uiso 1 1 calc R . .
C3D C 0.6870(9) 0.8977(7) 0.1167(6) 0.058(3) Uani 1 1 d . . .
H3DA H 0.6291 0.9043 0.1384 0.069 Uiso 1 1 calc R . .
C4D C 0.6807(9) 0.9067(7) 0.0514(6) 0.058(3) Uani 1 1 d . . .
H4DA H 0.6174 0.9191 0.0273 0.070 Uiso 1 1 calc R . .
C5D C 0.7664(8) 0.8977(6) 0.0199(5) 0.047(2) Uani 1 1 d . . .
C6D C 0.7662(9) 0.9026(7) -0.0489(5) 0.055(2) Uani 1 1 d . . .
H6DA H 0.7052 0.9147 -0.0759 0.066 Uiso 1 1 calc R . .
C7D C 0.8505(9) 0.8905(6) -0.0759(5) 0.053(2) Uani 1 1 d . . .
H7DA H 0.8489 0.8956 -0.1214 0.063 Uiso 1 1 calc R . .
C8D C 1.4127(8) 0.9182(7) 0.5448(5) 0.058(3) Uani 1 1 d . . .
C9D C 1.0307(9) 0.8541(6) -0.0635(5) 0.053(2) Uani 1 1 d . . .
H9DA H 1.0335 0.8574 -0.1088 0.063 Uiso 1 1 calc R . .
C10D C 1.1130(9) 0.8338(7) -0.0234(5) 0.051(2) Uani 1 1 d . . .
H10D H 1.1732 0.8229 -0.0406 0.061 Uiso 1 1 calc R . .
C11D C 1.1096(9) 0.8286(6) 0.0441(4) 0.045(2) Uani 1 1 d . . .
H11D H 1.1671 0.8138 0.0719 0.054 Uiso 1 1 calc R . .
N12D N 1.0266(6) 0.8445(5) 0.0688(3) 0.0368(15) Uani 1 1 d . . .
C13D C 0.9467(7) 0.8662(5) 0.0290(4) 0.0358(18) Uani 1 1 d . . .
C14D C 0.8579(7) 0.8787(5) 0.0576(4) 0.0376(19) Uani 1 1 d . . .
O1W O 1.3139(5) 0.9034(4) 0.2863(3) 0.0465(15) Uani 1 1 d . . .
O2W O 1.1321(5) 0.9849(4) 0.2326(3) 0.0411(13) Uani 1 1 d . . .
O3W O 0.2110(8) 0.2193(7) 0.4547(5) 0.096(3) Uiso 1 1 d . . .
O4W O 0.6514(7) 0.8200(6) 0.3206(4) 0.076(2) Uiso 1 1 d . . .
O5W O 0.4068(6) 0.2933(5) 0.2016(3) 0.0613(18) Uiso 1 1 d . . .
O6W O 0.8830(6) 0.3884(5) 0.0939(3) 0.0543(16) Uiso 1 1 d . . .
O7W O 0.2377(6) 0.3388(5) 0.2454(3) 0.0603(17) Uiso 1 1 d . . .
O8W O 0.0581(6) 0.1343(5) 0.2288(3) 0.0607(17) Uiso 1 1 d . . .
O9W O 0.1236(5) 0.4349(4) 0.1725(3) 0.0416(13) Uiso 1 1 d . . .
O10W O 0.5720(7) 0.4951(6) 0.3740(4) 0.072(2) Uiso 1 1 d . . .
O11W O 0.7133(7) 0.7028(5) 0.4040(4) 0.0678(19) Uiso 1 1 d . . .
O12W O 0.6857(9) 0.2435(8) 0.1247(5) 0.106(3) Uiso 1 1 d . . .
O13W O 0.6119(9) 0.2203(8) 0.2962(5) 0.105(3) Uiso 1 1 d . . .
O14W O 0.3506(11) 0.3565(9) 0.3839(6) 0.131(4) Uiso 1 1 d . . .
O15W O 0.3449(15) 0.7905(12) 0.1356(8) 0.184(6) Uiso 1 1 d . . .
O16W O 0.702(2) 0.0952(17) 0.2552(10) 0.254(9) Uiso 1 1 d . . .
O17W O 0.0000 0.0000 0.5000 0.083(6) Uiso 0.50 2 d SP A 1
O17' O 0.0188(15) 0.0411(12) 0.4428(8) 0.016(3) Uiso 0.25 1 d P B 2
O18W O 0.8991(11) 0.0793(9) 0.3015(6) 0.043(3) Uiso 0.50 1 d P C 1
O18' O 0.9744(19) 0.0892(15) 0.3454(10) 0.104(6) Uiso 0.50 1 d P D 2
O19W O 0.4151(12) 0.8047(10) 0.2267(6) 0.053(3) Uiso 0.50 1 d P E 1
O19' O 0.5204(13) 0.8872(11) 0.2564(7) 0.063(4) Uiso 0.50 1 d P F 2
O20W O 0.0790(15) 0.5584(12) 0.0302(8) 0.066(4) Uiso 0.50 1 d P G 1
O20' O 0.1392(14) 0.6045(11) 0.0404(7) 0.056(3) Uiso 0.50 1 d P H 2
O21W O 0.3671(12) 0.0913(10) 0.2072(7) 0.058(3) Uiso 0.50 1 d P I 1
O21' O 0.378(3) 0.170(3) 0.2719(19) 0.217(14) Uiso 0.50 1 d P J 2
O22W O 0.409(3) 0.896(2) 0.0083(14) 0.160(10) Uiso 0.50 1 d P K 1
O22' O 0.432(3) 0.961(2) 0.1269(15) 0.174(11) Uiso 0.50 1 d P L 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'
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
O11 Cu1 O31 92.0(2) . . ?
O11 Cu1 N12A 172.8(2) . . ?
O31 Cu1 N12A 94.7(2) . . ?
O11 Cu1 N1A 91.2(3) . . ?
O31 Cu1 N1A 163.1(2) . . ?
N12A Cu1 N1A 81.7(3) . . ?
O11 Cu1 O23 95.60(19) . . ?
O31 Cu1 O23 93.46(19) . . ?
N12A Cu1 O23 86.6(2) . . ?
N1A Cu1 O23 102.7(2) . . ?
O23 Cu2 O12 95.0(2) . . ?
O23 Cu2 N12B 158.3(2) . . ?
O12 Cu2 N12B 91.3(3) . . ?
O23 Cu2 N1B 89.9(2) . . ?
O12 Cu2 N1B 169.2(2) . . ?
N12B Cu2 N1B 80.8(3) . . ?
O23 Cu2 O1W 102.0(2) . . ?
O12 Cu2 O1W 92.5(2) . . ?
N12B Cu2 O1W 98.4(2) . . ?
N1B Cu2 O1W 95.9(2) . . ?
O21 Cu3 O31 91.2(2) . . ?
O21 Cu3 N12C 172.6(2) . . ?
O31 Cu3 N12C 94.8(2) . . ?
O21 Cu3 N1C 91.4(2) . . ?
O31 Cu3 N1C 161.7(2) . . ?
N12C Cu3 N1C 81.5(2) . . ?
O21 Cu3 O13 94.12(19) . . ?
O31 Cu3 O13 99.6(2) . . ?
N12C Cu3 O13 89.1(2) . . ?
N1C Cu3 O13 98.2(2) . . ?
O22 Cu4 O13 94.3(2) . . ?
O22 Cu4 N1D 169.4(2) . . ?
O13 Cu4 N1D 90.4(2) . . ?
O22 Cu4 N12D 91.0(2) . . ?
O13 Cu4 N12D 157.8(2) . . ?
N1D Cu4 N12D 81.2(3) . . ?
O22 Cu4 O2W 90.7(2) . . ?
O13 Cu4 O2W 98.8(2) . . ?
N1D Cu4 O2W 98.0(2) . . ?
N12D Cu4 O2W 102.7(2) . . ?
O14 P1 O12 109.7(3) . . ?
O14 P1 O13 110.0(3) . . ?
O12 P1 O13 109.8(3) . . ?
O14 P1 O11 109.3(3) . . ?
O12 P1 O11 110.3(3) . . ?
O13 P1 O11 107.8(3) . . ?
P1 O11 Cu1 123.0(3) . . ?
P1 O12 Cu2 125.7(3) . . ?
P1 O13 Cu4 125.2(3) . . ?
P1 O13 Cu3 127.4(3) . . ?
Cu4 O13 Cu3 101.9(2) . . ?
O24 P2 O22 107.9(3) . . ?
O24 P2 O21 109.5(3) . . ?
O22 P2 O21 110.8(3) . . ?
O24 P2 O23 111.1(3) . . ?
O22 P2 O23 109.0(3) . . ?
O21 P2 O23 108.4(3) . . ?
P2 O21 Cu3 123.0(3) . . ?
P2 O22 Cu4 124.6(3) . . ?
P2 O23 Cu2 124.9(3) . . ?
P2 O23 Cu1 131.1(3) . . ?
Cu2 O23 Cu1 97.93(19) . . ?
O33 C3 O32 124.3(7) . . ?
O33 C3 O31 118.2(6) . . ?
O32 C3 O31 117.5(7) . . ?
C3 O31 Cu3 121.6(5) . . ?
C3 O31 Cu1 117.8(5) . . ?
Cu3 O31 Cu1 119.8(2) . . ?
C2A N1A C14A 119.6(7) . . ?
C2A N1A Cu1 127.9(6) . . ?
C14A N1A Cu1 112.5(5) . . ?
N1A C2A C3A 121.8(10) . . ?
C4A C3A C2A 118.3(10) . . ?
C3A C4A C5A 120.9(9) . . ?
C4A C5A C14A 116.8(10) . . ?
C4A C5A C6A 125.3(10) . . ?
C14A C5A C6A 118.0(10) . . ?
C7A C6A C5A 122.3(9) . . ?
C6A C7A C8A 120.1(9) . . ?
C13A C8A C9A 117.2(9) . . ?
C13A C8A C7A 118.8(10) . . ?
C9A C8A C7A 124.0(9) . . ?
C10A C9A C8A 119.1(9) . . ?
C9A C10A C11A 119.8(9) . . ?
N12A C11A C10A 122.1(8) . . ?
C11A N12A C13A 118.3(7) . . ?
C11A N12A Cu1 129.1(5) . . ?
C13A N12A Cu1 112.6(5) . . ?
N12A C13A C8A 123.4(8) . . ?
N12A C13A C14A 116.0(7) . . ?
C8A C13A C14A 120.5(8) . . ?
N1A C14A C5A 122.5(9) . . ?
N1A C14A C13A 117.2(7) . . ?
C5A C14A C13A 120.3(9) . . ?
C2B N1B C14B 118.7(7) . . ?
C2B N1B Cu2 128.3(5) . . ?
C14B N1B Cu2 112.8(6) . . ?
N1B C2B C3B 120.7(8) . . ?
C4B C3B C2B 120.9(9) . . ?
C3B C4B C5B 119.8(9) . . ?
C4B C5B C14B 117.0(8) . . ?
C4B C5B C6B 125.7(10) . . ?
C14B C5B C6B 117.3(9) . . ?
C7B C6B C5B 122.6(10) . . ?
C6B C7B C8D 120.8(9) . . ?
C13D C8B C9D 115.4(8) . . ?
C13D C8B C7D 119.2(8) . . ?
C9D C8B C7D 125.3(9) . . ?
C10B C9B C8D 119.7(9) . . ?
C9B C10B C11B 121.0(10) . . ?
N12B C11B C10B 121.0(11) . . ?
C11B N12B C13B 118.3(8) . . ?
C11B N12B Cu2 128.2(7) . . ?
C13B N12B Cu2 113.4(5) . . ?
N12B C13B C8D 123.3(9) . . ?
N12B C13B C14B 115.9(7) . . ?
C8D C13B C14B 120.8(10) . . ?
N1B C14B C13B 116.9(8) . . ?
N1B C14B C5B 122.9(8) . . ?
C13B C14B C5B 120.2(8) . . ?
C2C N1C C14C 118.6(6) . . ?
C2C N1C Cu3 129.0(5) . . ?
C14C N1C Cu3 112.4(5) . . ?
N1C C2C C3C 122.4(7) . . ?
C4C C3C C2C 119.8(7) . . ?
C3C C4C C5C 118.9(7) . . ?
C4C C5C C14C 117.6(7) . . ?
C4C C5C C6C 124.2(7) . . ?
C14C C5C C6C 118.2(7) . . ?
C7C C6C C5C 121.0(7) . . ?
C6C C7C C8C 121.7(7) . . ?
C9C C8C C7C 124.7(8) . . ?
C9C C8C C13C 116.5(7) . . ?
C7C C8C C13C 118.8(7) . . ?
C10C C9C C8C 119.0(8) . . ?
C9C C10C C11C 120.0(8) . . ?
N12C C11C C10C 122.7(8) . . ?
C11C N12C C13C 118.2(7) . . ?
C11C N12C Cu3 129.1(5) . . ?
C13C N12C Cu3 112.7(5) . . ?
N12C C13C C8C 123.5(7) . . ?
N12C C13C C14C 116.8(6) . . ?
C8C C13C C14C 119.6(7) . . ?
N1C C14C C5C 122.8(6) . . ?
N1C C14C C13C 116.5(6) . . ?
C5C C14C C13C 120.7(7) . . ?
C2D N1D C14D 119.2(7) . . ?
C2D N1D Cu4 128.3(6) . . ?
C14D N1D Cu4 112.3(5) . . ?
N1D C2D C3D 122.5(9) . . ?
C4D C3D C2D 118.8(9) . . ?
C3D C4D C5D 120.4(9) . . ?
C4D C5D C14D 117.6(9) . . ?
C4D C5D C6D 125.1(9) . . ?
C14D C5D C6D 117.2(9) . . ?
C7D C6D C5D 121.2(9) . . ?
C6D C7D C8B 121.8(9) . . ?
C13B C8D C9B 116.7(11) . . ?
C13B C8D C7B 118.3(10) . . ?
C9B C8D C7B 125.0(9) . . ?
C10D C9D C8B 120.4(8) . . ?
C9D C10D C11D 120.3(9) . . ?
N12D C11D C10D 120.3(9) . . ?
C11D N12D C13D 118.9(7) . . ?
C11D N12D Cu4 127.9(6) . . ?
C13D N12D Cu4 113.0(5) . . ?
N12D C13D C8B 124.6(8) . . ?
N12D C13D C14D 116.0(7) . . ?
C8B C13D C14D 119.2(8) . . ?
N1D C14D C5D 121.5(8) . . ?
N1D C14D C13D 117.3(7) . . ?
C5D C14D C13D 121.3(8) . . ?
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 1.923(5) . ?
Cu1 O31 1.944(5) . ?
Cu1 N12A 2.006(6) . ?
Cu1 N1A 2.027(6) . ?
Cu1 O23 2.347(4) . ?
Cu2 O23 1.930(5) . ?
Cu2 O12 1.938(6) . ?
Cu2 N12B 2.017(6) . ?
Cu2 N1B 2.028(7) . ?
Cu2 O1W 2.274(5) . ?
Cu3 O21 1.928(5) . ?
Cu3 O31 1.940(5) . ?
Cu3 N12C 2.014(6) . ?
Cu3 N1C 2.023(6) . ?
Cu3 O13 2.300(5) . ?
Cu4 O22 1.911(5) . ?
Cu4 O13 1.953(5) . ?
Cu4 N1D 2.007(7) . ?
Cu4 N12D 2.033(6) . ?
Cu4 O2W 2.315(5) . ?
P1 O14 1.519(6) . ?
P1 O12 1.549(6) . ?
P1 O13 1.551(5) . ?
P1 O11 1.553(5) . ?
P2 O24 1.517(5) . ?
P2 O22 1.541(5) . ?
P2 O21 1.551(5) . ?
P2 O23 1.554(5) . ?
C3 O33 1.262(9) . ?
C3 O32 1.265(9) . ?
C3 O31 1.325(9) . ?
N1A C2A 1.337(10) . ?
N1A C14A 1.337(11) . ?
C2A C3A 1.411(13) . ?
C3A C4A 1.364(16) . ?
C4A C5A 1.403(15) . ?
C5A C14A 1.409(12) . ?
C5A C6A 1.422(15) . ?
C6A C7A 1.357(15) . ?
C7A C8A 1.446(13) . ?
C8A C13A 1.388(11) . ?
C8A C9A 1.391(14) . ?
C9A C10A 1.389(14) . ?
C10A C11A 1.389(12) . ?
C11A N12A 1.311(10) . ?
N12A C13A 1.369(10) . ?
C13A C14A 1.426(12) . ?
N1B C2B 1.346(10) . ?
N1B C14B 1.362(10) . ?
C2B C3B 1.383(12) . ?
C3B C4B 1.378(12) . ?
C4B C5B 1.379(13) . ?
C5B C14B 1.409(13) . ?
C5B C6B 1.438(12) . ?
C6B C7B 1.326(16) . ?
C7B C8D 1.431(16) . ?
C8B C13D 1.396(11) . ?
C8B C9D 1.401(13) . ?
C8B C7D 1.408(13) . ?
C9B C10B 1.326(15) . ?
C9B C8D 1.410(15) . ?
C10B C11B 1.427(13) . ?
C11B N12B 1.316(11) . ?
N12B C13B 1.370(12) . ?
C13B C8D 1.402(12) . ?
C13B C14B 1.407(12) . ?
N1C C2C 1.327(9) . ?
N1C C14C 1.347(9) . ?
C2C C3C 1.385(11) . ?
C3C C4C 1.382(11) . ?
C4C C5C 1.395(11) . ?
C5C C14C 1.406(10) . ?
C5C C6C 1.440(11) . ?
C6C C7C 1.360(12) . ?
C7C C8C 1.417(11) . ?
C8C C9C 1.406(11) . ?
C8C C13C 1.418(10) . ?
C9C C10C 1.379(12) . ?
C10C C11C 1.381(11) . ?
C11C N12C 1.329(9) . ?
N12C C13C 1.341(9) . ?
C13C C14C 1.429(10) . ?
N1D C2D 1.318(10) . ?
N1D C14D 1.365(10) . ?
C2D C3D 1.401(12) . ?
C3D C4D 1.363(14) . ?
C4D C5D 1.393(13) . ?
C5D C14D 1.408(12) . ?
C5D C6D 1.432(13) . ?
C6D C7D 1.341(14) . ?
C9D C10D 1.354(13) . ?
C10D C11D 1.415(12) . ?
C11D N12D 1.324(10) . ?
N12D C13D 1.343(10) . ?
C13D C14D 1.413(11) . ?
