#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:56:56 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179605 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/69/4506937.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_4506937
loop_
_publ_author_name
'Smoleński, Piotr'
'Kłak, Julia'
'Nesterov, Dmytro S.'
'Kirillov, Alexander M.'
_publ_section_title
;
 Unique Mixed-Valence Cu(I)/Cu(II) Coordination Polymer with New Topology
 of Bitubular 1D Chains Driven by 1,3,5-Triaza-7-phosphaadamantane (PTA)
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5852
_journal_paper_doi               10.1021/cg301107k
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C29 H55 Cu3 N12 O11 P4'
_chemical_formula_weight         1062.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                93.064(3)
_cell_angle_beta                 107.195(3)
_cell_angle_gamma                96.601(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1664(4)
_cell_length_b                   13.0392(5)
_cell_length_c                   13.1697(5)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      38.61
_cell_measurement_theta_min      4.82
_cell_volume                     1974.20(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18498
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         4.82
_exptl_absorpt_coefficient_mu    1.838
_exptl_absorpt_correction_T_max  1.0065
_exptl_absorpt_correction_T_min  0.9944
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SCALE3_ABSPACK
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.823
_refine_diff_density_min         -1.118
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         11246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0291P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0739
_refine_ls_wR_factor_ref         0.0782
_reflns_number_gt                7121
_reflns_number_total             11246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301107k_si_002.cif
_cod_data_source_block           ps2810
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1974.20(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4506937
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
Cu1 Cu 0.01865(3) 0.03979(3) 0.12022(3) 0.01313(8) Uani 1 1 d .
Cu2 Cu -0.32388(3) 0.30902(3) -0.22519(3) 0.01199(8) Uani 1 1 d .
Cu3 Cu -0.86769(3) 0.20527(3) -0.36170(3) 0.01172(8) Uani 1 1 d .
P3 P -0.39742(6) 0.46049(6) -0.22107(6) 0.01300(15) Uani 1 1 d .
P4 P -0.21649(5) 0.31669(6) -0.33621(6) 0.01203(15) Uani 1 1 d .
P1 P -0.21531(6) 0.29355(6) -0.05774(6) 0.01284(15) Uani 1 1 d .
P2 P -0.47316(6) 0.17981(6) -0.27978(6) 0.01511(16) Uani 1 1 d .
O3 O -0.09135(14) -0.05373(14) -0.00028(14) 0.0132(4) Uani 1 1 d .
O5 O -0.96247(15) 0.03540(15) -0.22369(15) 0.0154(4) Uani 1 1 d .
O1 O 0.15329(15) 0.11409(15) 0.22812(15) 0.0171(4) Uani 1 1 d .
C406 C -0.0828(2) 0.2546(2) -0.3123(2) 0.0129(6) Uani 1 1 d .
H40A H -0.0302 0.2809 -0.2424 0.016 Uiso 1 1 calc R
H40B H -0.1029 0.1805 -0.3115 0.016 Uiso 1 1 calc R
O2 O 0.24419(17) -0.02729(18) 0.25064(18) 0.0323(6) Uani 1 1 d .
C206 C -0.7172(2) 0.0696(2) -0.4290(2) 0.0141(6) Uani 1 1 d .
H20A H -0.7868 0.0192 -0.4489 0.017 Uiso 1 1 calc R
H20B H -0.7213 0.1119 -0.4880 0.017 Uiso 1 1 calc R
N1 N -0.02568(18) 0.37718(18) 0.11190(18) 0.0150(5) Uani 1 1 d .
N3 N -0.19332(19) 0.28872(19) 0.15683(18) 0.0172(5) Uani 1 1 d .
N11 N -0.08748(17) 0.44393(18) -0.43224(18) 0.0134(5) Uani 1 1 d .
C106 C -0.1395(2) 0.1802(2) -0.0263(2) 0.0130(6) Uani 1 1 d .
H10A H -0.1962 0.1183 -0.0433 0.016 Uiso 1 1 calc R
H10B H -0.0893 0.1747 -0.0709 0.016 Uiso 1 1 calc R
N6 N -0.61622(18) 0.01459(18) -0.41266(18) 0.0156(5) Uani 1 1 d .
N4 N -0.59940(18) 0.01632(19) -0.22120(19) 0.0179(5) Uani 1 1 d .
C405 C 0.0106(2) 0.3870(2) -0.3965(2) 0.0135(6) Uani 1 1 d .
H40C H 0.0572 0.4161 -0.3254 0.016 Uiso 1 1 calc R
H40D H 0.0585 0.3969 -0.4433 0.016 Uiso 1 1 calc R
C404 C -0.1538(2) 0.4467(2) -0.3559(2) 0.0144(6) Uani 1 1 d .
H40E H -0.2160 0.4883 -0.3812 0.017 Uiso 1 1 calc R
H40F H -0.1032 0.4799 -0.2878 0.017 Uiso 1 1 calc R
N8 N -0.5366(2) 0.60165(19) -0.32271(19) 0.0208(6) Uani 1 1 d .
C403 C -0.1027(2) 0.2309(2) -0.5027(2) 0.0143(6) Uani 1 1 d .
H40G H -0.0594 0.2345 -0.5538 0.017 Uiso 1 1 calc R
H40H H -0.1299 0.1584 -0.5005 0.017 Uiso 1 1 calc R
C3 C -0.9930(2) 0.0091(2) -0.3226(2) 0.0159(6) Uani 1 1 d .
C105 C 0.0212(2) 0.2779(2) 0.1145(2) 0.0157(6) Uani 1 1 d .
H10C H 0.0739 0.2743 0.1853 0.019 Uiso 1 1 calc R
H10D H 0.0659 0.2762 0.0646 0.019 Uiso 1 1 calc R
C2 C -0.2025(2) -0.0860(2) -0.0181(2) 0.0151(6) Uani 1 1 d .
C104 C -0.2797(2) 0.2944(2) 0.0516(2) 0.0179(6) Uani 1 1 d .
H10E H -0.3148 0.3573 0.0537 0.021 Uiso 1 1 calc R
H10F H -0.3408 0.2360 0.0381 0.021 Uiso 1 1 calc R
C205 C -0.7000(2) 0.0721(2) -0.2404(2) 0.0158(6) Uani 1 1 d .
H20C H -0.6924 0.1163 -0.1764 0.019 Uiso 1 1 calc R
H20D H -0.7693 0.0222 -0.2534 0.019 Uiso 1 1 calc R
C1 C 0.2376(2) 0.0637(3) 0.2705(2) 0.0214(7) Uani 1 1 d .
C103 C -0.0909(2) 0.3941(2) 0.0018(2) 0.0161(6) Uani 1 1 d .
H10G H -0.0391 0.3956 -0.0419 0.019 Uiso 1 1 calc R
H10H H -0.1183 0.4611 0.0020 0.019 Uiso 1 1 calc R
C102 C -0.1428(2) 0.1925(2) 0.1583(2) 0.0173(6) Uani 1 1 d .
H10I H -0.2052 0.1349 0.1372 0.021 Uiso 1 1 calc R
H10J H -0.0968 0.1855 0.2310 0.021 Uiso 1 1 calc R
C101 C -0.1002(2) 0.3763(2) 0.1809(2) 0.0193(6) Uani 1 1 d .
H10K H -0.0522 0.3759 0.2542 0.023 Uiso 1 1 calc R
H10L H -0.1348 0.4400 0.1758 0.023 Uiso 1 1 calc R
N12 N -0.02174(17) 0.27284(17) -0.39381(17) 0.0107(5) Uani 1 1 d .
N5 N -0.71543(17) 0.13767(17) -0.33264(17) 0.0110(5) Uani 1 1 d .
C204 C -0.6173(2) 0.2234(2) -0.3081(2) 0.0133(6) Uani 1 1 d .
H20E H -0.6187 0.2673 -0.2468 0.016 Uiso 1 1 calc R
H20F H -0.6286 0.2652 -0.3682 0.016 Uiso 1 1 calc R
N10 N -0.20285(17) 0.28537(18) -0.54015(18) 0.0146(5) Uani 1 1 d .
N2 N -0.06834(17) 0.18514(17) 0.08786(17) 0.0122(5) Uani 1 1 d .
C402 C -0.1618(2) 0.3966(2) -0.5375(2) 0.0151(6) Uani 1 1 d .
H40I H -0.1189 0.4056 -0.5886 0.018 Uiso 1 1 calc R
H40J H -0.2288 0.4333 -0.5600 0.018 Uiso 1 1 calc R
C401 C -0.2837(2) 0.2680(2) -0.4772(2) 0.0155(6) Uani 1 1 d .
H40K H -0.3101 0.1943 -0.4819 0.019 Uiso 1 1 calc R
H40L H -0.3510 0.3025 -0.5072 0.019 Uiso 1 1 calc R
C203 C -0.6067(2) -0.0457(2) -0.3195(2) 0.0196(6) Uani 1 1 d .
H20G H -0.6738 -0.0988 -0.3359 0.023 Uiso 1 1 calc R
H20H H -0.5382 -0.0805 -0.3072 0.023 Uiso 1 1 calc R
C202 C -0.5088(2) 0.0859(2) -0.3987(2) 0.0171(6) Uani 1 1 d .
H20I H -0.5173 0.1235 -0.4616 0.020 Uiso 1 1 calc R
H20J H -0.4450 0.0459 -0.3923 0.020 Uiso 1 1 calc R
C306 C -0.4938(2) 0.5036(2) -0.3435(2) 0.0162(6) Uani 1 1 d .
H30A H -0.4517 0.5128 -0.3952 0.019 Uiso 1 1 calc R
H30B H -0.5596 0.4502 -0.3742 0.019 Uiso 1 1 calc R
N7 N -0.53142(18) 0.57716(19) -0.13611(19) 0.0180(5) Uani 1 1 d .
N9 N -0.3623(2) 0.6741(2) -0.1733(2) 0.0275(6) Uani 1 1 d .
C305 C -0.4894(2) 0.4762(2) -0.1331(2) 0.0180(6) Uani 1 1 d .
H30C H -0.5556 0.4220 -0.1546 0.022 Uiso 1 1 calc R
H30D H -0.4450 0.4678 -0.0603 0.022 Uiso 1 1 calc R
C304 C -0.2993(2) 0.5840(2) -0.1758(3) 0.0225(7) Uani 1 1 d .
H30E H -0.2475 0.5793 -0.1048 0.027 Uiso 1 1 calc R
H30F H -0.2521 0.5949 -0.2231 0.027 Uiso 1 1 calc R
C303 C -0.6020(2) 0.5911(2) -0.2452(2) 0.0201(7) Uani 1 1 d .
H30G H -0.6626 0.5322 -0.2704 0.024 Uiso 1 1 calc R
H30H H -0.6396 0.6525 -0.2427 0.024 Uiso 1 1 calc R
C201 C -0.4898(2) 0.0870(2) -0.1830(2) 0.0195(6) Uani 1 1 d .
H20K H -0.4255 0.0467 -0.1685 0.023 Uiso 1 1 calc R
H20L H -0.4863 0.1251 -0.1166 0.023 Uiso 1 1 calc R
C302 C -0.4338(2) 0.6621(2) -0.1008(3) 0.0283(8) Uani 1 1 d .
H30I H -0.4644 0.7266 -0.0932 0.034 Uiso 1 1 calc R
H30J H -0.3844 0.6501 -0.0310 0.034 Uiso 1 1 calc R
C301 C -0.4396(3) 0.6849(2) -0.2808(3) 0.0307(8) Uani 1 1 d .
H30K H -0.4705 0.7501 -0.2791 0.037 Uiso 1 1 calc R
H30L H -0.3936 0.6886 -0.3298 0.037 Uiso 1 1 calc R
O6 O -0.96593(15) 0.06197(15) -0.39030(14) 0.0151(4) Uani 1 1 d .
O9 O -0.79882(15) 0.30500(15) -0.23279(15) 0.0187(4) Uani 1 1 d .
O7 O -0.86461(15) 0.23027(16) -0.51429(15) 0.0185(4) Uani 1 1 d .
O8 O -0.7276(2) 0.3626(2) -0.5025(2) 0.0496(8) Uani 1 1 d .
C4 C -0.8067(2) 0.2974(2) -0.5507(2) 0.0180(6) Uani 1 1 d .
C5 C -0.8245(2) 0.3026(3) -0.1457(2) 0.0209(7) Uani 1 1 d .
O1W O -0.5084(3) -0.1150(3) -0.0612(3) 0.0846(11) Uani 1 1 d .
H1W H -0.5347 -0.0805 -0.1140 0.127 Uiso 1 1 d R
H2W H -0.4365 -0.0929 -0.0338 0.127 Uiso 1 1 d R
O4 O -0.26512(15) -0.04552(16) 0.02416(15) 0.0191(4) Uani 1 1 d .
O10 O -0.8262(2) 0.37660(19) -0.08696(18) 0.0380(6) Uani 1 1 d .
H2 H -0.240(2) -0.147(2) -0.074(2) 0.013(7) Uiso 1 1 d .
H4 H -0.834(2) 0.298(2) -0.629(2) 0.020(8) Uiso 1 1 d .
H5 H -0.841(3) 0.237(3) -0.127(2) 0.025(9) Uiso 1 1 d .
H1 H 0.302(2) 0.102(2) 0.329(2) 0.014(7) Uiso 1 1 d .
H3 H -1.037(3) -0.061(3) -0.352(2) 0.031(9) 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
O1 Cu1 O5 93.65(8) . 2_455
O1 Cu1 O3 166.29(7) . .
O5 Cu1 O3 91.10(8) 2_455 .
O1 Cu1 O3 94.24(7) . 2
O5 Cu1 O3 154.68(8) 2_455 2
O3 Cu1 O3 76.33(8) . 2
O1 Cu1 N2 92.77(8) . .
O5 Cu1 N2 109.78(8) 2_455 .
O3 Cu1 N2 97.71(7) . .
O3 Cu1 N2 93.82(8) 2 .
P4 Cu2 P1 111.23(3) . .
P4 Cu2 P2 111.70(3) . .
P1 Cu2 P2 110.62(3) . .
P4 Cu2 P3 108.36(3) . .
P1 Cu2 P3 106.60(3) . .
P2 Cu2 P3 108.12(3) . .
O9 Cu3 O6 133.85(8) . .
O9 Cu3 O7 125.91(8) . .
O6 Cu3 O7 100.13(8) . .
O9 Cu3 N5 91.49(8) . .
O6 Cu3 N5 90.97(8) . .
O7 Cu3 N5 90.77(8) . .
O9 Cu3 N12 89.35(8) . 1_455
O6 Cu3 N12 88.81(8) . 1_455
O7 Cu3 N12 88.33(8) . 1_455
N5 Cu3 N12 179.02(9) . 1_455
C304 P3 C306 97.06(14) . .
C304 P3 C305 97.64(14) . .
C306 P3 C305 98.21(12) . .
C304 P3 Cu2 120.31(9) . .
C306 P3 Cu2 121.01(9) . .
C305 P3 Cu2 117.63(10) . .
C401 P4 C404 98.30(13) . .
C401 P4 C406 97.76(12) . .
C404 P4 C406 97.53(12) . .
C401 P4 Cu2 119.42(9) . .
C404 P4 Cu2 116.71(9) . .
C406 P4 Cu2 122.25(9) . .
C104 P1 C103 98.38(13) . .
C104 P1 C106 97.90(12) . .
C103 P1 C106 97.95(12) . .
C104 P1 Cu2 120.42(8) . .
C103 P1 Cu2 116.92(9) . .
C106 P1 Cu2 120.55(9) . .
C201 P2 C204 97.86(12) . .
C201 P2 C202 97.85(14) . .
C204 P2 C202 96.85(12) . .
C201 P2 Cu2 117.45(9) . .
C204 P2 Cu2 114.05(9) . .
C202 P2 Cu2 127.30(9) . .
C2 O3 Cu1 129.43(18) . .
C2 O3 Cu1 122.42(17) . 2
Cu1 O3 Cu1 103.67(8) . 2
C3 O5 Cu1 124.89(19) . 2_455
C1 O1 Cu1 117.93(19) . .
N12 C406 P4 113.48(17) . .
N6 C206 N5 113.8(2) . .
C101 N1 C105 108.6(2) . .
C101 N1 C103 110.8(2) . .
C105 N1 C103 110.8(2) . .
C102 N3 C101 108.9(2) . .
C102 N3 C104 110.6(2) . .
C101 N3 C104 110.8(2) . .
C405 N11 C404 111.9(2) . .
C405 N11 C402 108.9(2) . .
C404 N11 C402 110.9(2) . .
N2 C106 P1 113.00(18) . .
C206 N6 C202 111.9(2) . .
C206 N6 C203 108.7(2) . .
C202 N6 C203 111.1(2) . .
C205 N4 C203 109.0(2) . .
C205 N4 C201 111.8(2) . .
C203 N4 C201 111.1(2) . .
N11 C405 N12 114.5(2) . .
N11 C404 P4 112.65(18) . .
C301 N8 C303 108.7(2) . .
C301 N8 C306 110.4(2) . .
C303 N8 C306 111.1(2) . .
N10 C403 N12 114.2(2) . .
O6 C3 O5 125.0(3) . .
N1 C105 N2 114.3(2) . .
O4 C2 O3 124.7(3) . .
N3 C104 P1 112.52(17) . .
N4 C205 N5 114.2(2) . .
O2 C1 O1 127.6(3) . .
N1 C103 P1 112.70(19) . .
N3 C102 N2 114.6(2) . .
N3 C101 N1 115.1(2) . .
C406 N12 C405 110.0(2) . .
C406 N12 C403 109.20(19) . .
C405 N12 C403 107.69(19) . .
C406 N12 Cu3 112.52(15) . 1_655
C405 N12 Cu3 107.22(14) . 1_655
C403 N12 Cu3 110.08(15) . 1_655
C204 N5 C205 109.66(19) . .
C204 N5 C206 110.0(2) . .
C205 N5 C206 107.8(2) . .
C204 N5 Cu3 107.14(15) . .
C205 N5 Cu3 111.67(16) . .
C206 N5 Cu3 110.55(14) . .
N5 C204 P2 114.11(17) . .
C403 N10 C401 111.9(2) . .
C403 N10 C402 108.8(2) . .
C401 N10 C402 111.4(2) . .
C105 N2 C102 108.5(2) . .
C105 N2 C106 109.8(2) . .
C102 N2 C106 110.37(19) . .
C105 N2 Cu1 109.73(14) . .
C102 N2 Cu1 107.95(16) . .
C106 N2 Cu1 110.50(16) . .
N11 C402 N10 114.1(2) . .
N10 C401 P4 112.17(17) . .
N4 C203 N6 114.2(2) . .
N6 C202 P2 112.57(18) . .
N8 C306 P3 112.46(19) . .
C305 N7 C302 111.0(2) . .
C305 N7 C303 110.4(2) . .
C302 N7 C303 108.8(2) . .
C302 N9 C301 108.1(2) . .
C302 N9 C304 111.1(3) . .
C301 N9 C304 110.3(2) . .
N7 C305 P3 113.0(2) . .
N9 C304 P3 112.83(18) . .
N8 C303 N7 114.6(2) . .
N4 C201 P2 112.64(18) . .
N9 C302 N7 114.5(2) . .
N8 C301 N9 115.1(3) . .
C3 O6 Cu3 126.74(19) . .
C5 O9 Cu3 126.0(2) . .
C4 O7 Cu3 132.8(2) . .
O8 C4 O7 128.7(3) . .
O10 C5 O9 126.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.9372(18) .
Cu1 O5 1.9558(19) 2_455
Cu1 O3 1.9897(18) .
Cu1 O3 2.0322(18) 2
Cu1 N2 2.275(2) .
Cu2 P4 2.2293(8) .
Cu2 P1 2.2439(7) .
Cu2 P2 2.2469(8) .
Cu2 P3 2.2645(8) .
Cu3 O9 1.987(2) .
Cu3 O6 2.0512(19) .
Cu3 O7 2.0634(19) .
Cu3 N5 2.085(2) .
Cu3 N12 2.1020(19) 1_455
P3 C304 1.847(3) .
P3 C306 1.849(3) .
P3 C305 1.852(3) .
P4 C401 1.838(3) .
P4 C404 1.841(3) .
P4 C406 1.851(2) .
P1 C104 1.832(3) .
P1 C103 1.832(3) .
P1 C106 1.833(3) .
P2 C201 1.841(3) .
P2 C204 1.845(2) .
P2 C202 1.847(3) .
O3 C2 1.316(3) .
O3 Cu1 2.0322(18) 2
O5 C3 1.261(3) .
O5 Cu1 1.9558(19) 2_455
O1 C1 1.284(3) .
C406 N12 1.490(3) .
O2 C1 1.218(4) .
C206 N6 1.460(3) .
C206 N5 1.502(3) .
N1 C101 1.462(4) .
N1 C105 1.472(3) .
N1 C103 1.475(3) .
N3 C102 1.458(3) .
N3 C101 1.462(4) .
N3 C104 1.483(3) .
N11 C405 1.452(3) .
N11 C404 1.465(3) .
N11 C402 1.470(3) .
C106 N2 1.490(3) .
N6 C202 1.472(3) .
N6 C203 1.476(4) .
N4 C205 1.460(3) .
N4 C203 1.463(4) .
N4 C201 1.467(3) .
C405 N12 1.500(3) .
N8 C301 1.460(4) .
N8 C303 1.472(4) .
N8 C306 1.476(3) .
C403 N10 1.454(3) .
C403 N12 1.511(3) .
C3 O6 1.251(3) .
C105 N2 1.482(3) .
C2 O4 1.217(3) .
C205 N5 1.502(3) .
C102 N2 1.482(3) .
N12 Cu3 2.1020(19) 1_655
N5 C204 1.485(3) .
N10 C401 1.468(3) .
N10 C402 1.474(4) .
N7 C305 1.464(3) .
N7 C302 1.473(4) .
N7 C303 1.473(3) .
N9 C302 1.472(4) .
N9 C301 1.475(4) .
N9 C304 1.478(3) .
O9 C5 1.276(3) .
O7 C4 1.264(3) .
O8 C4 1.202(3) .
C5 O10 1.210(4) .
