#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:26:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180182 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/78/7107849.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_7107849
loop_
_publ_author_name
'Zhiyong Fu'
'Yu Zeng'
'Xiaoling Liu'
'Desheng Song'
'Shijun Liao'
'Jingcao Dai'
_publ_section_title
;
 Copper based metal-organic molecular ring with inserted Keggin-type
 polyoxometalate: a stable photofunctional host-guest molecular system
;
_journal_name_full               Chem.Commun.
_journal_page_first              6154
_journal_paper_doi               10.1039/c2cc32019c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C72 H56 Cu5 N24 O46 P W12'
_chemical_formula_weight         4548.28
_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                113.293(3)
_cell_angle_beta                 93.737(3)
_cell_angle_gamma                113.824(3)
_cell_formula_units_Z            1
_cell_length_a                   13.568(3)
_cell_length_b                   13.626(3)
_cell_length_c                   16.085(3)
_cell_measurement_reflns_used    8136
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.56
_cell_volume                     2407.5(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0615
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16346
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    15.466
_exptl_absorpt_correction_T_max  0.101
_exptl_absorpt_correction_T_min  0.002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    3.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.672
_refine_diff_density_min         -2.987
_refine_diff_density_rms         0.349
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         8136
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0705P)²+52.8366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1440
_reflns_number_gt                6671
_reflns_number_total             8136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc32019c.txt
_cod_data_source_block           1
_cod_original_cell_volume        2407.4(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7107849
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
W1 W 0.17549(5) -0.08771(6) -0.13138(4) 0.02342(16) Uani 1 1 d U
W2 W -0.00321(5) -0.27910(5) -0.04707(4) 0.02077(16) Uani 1 1 d U
W3 W -0.17884(6) -0.18969(6) 0.08449(5) 0.03274(19) Uani 1 1 d .
W4 W -0.11707(4) -0.24356(5) -0.23236(4) 0.01753(15) Uani 1 1 d U
W5 W -0.11357(5) 0.03568(5) -0.18536(4) 0.02081(16) Uani 1 1 d U
W6 W -0.29250(4) -0.15610(5) -0.10059(4) 0.02139(16) Uani 1 1 d U
P1 P 0.0000 0.0000 0.0000 0.0046(8) Uiso 1 2 d S
Cu1 Cu -1.6714(2) -0.2514(2) 1.10838(16) 0.0476(6) Uani 1 1 d .
Cu2 Cu -1.31227(12) -0.61197(15) 0.38795(12) 0.0185(4) Uani 1 1 d .
Cu3 Cu -0.5000 -0.5000 0.0000 0.0463(8) Uani 1 2 d S
N1 N -1.4405(11) -0.6372(12) 0.4404(9) 0.0296(17) Uani 1 1 d .
N2 N -2.2274(11) -1.0556(12) 0.4127(9) 0.0296(17) Uani 1 1 d .
N3 N -1.7040(11) -0.3722(12) 0.9849(9) 0.0296(17) Uani 1 1 d .
N4 N -1.6843(9) -0.6021(11) 0.6602(9) 0.023(3) Uani 1 1 d .
N5 N -1.8751(9) -0.7071(11) 0.6544(8) 0.020(3) Uani 1 1 d .
N6 N -1.8152(9) -0.7647(11) 0.5139(9) 0.020(2) Uani 1 1 d .
N7 N -1.1549(9) -0.5276(10) 0.3958(8) 0.018(2) Uani 1 1 d .
N8 N -0.4194(12) 0.1169(13) 0.7704(11) 0.047(4) Uani 1 1 d .
N9 N -0.5378(11) -0.4307(14) 0.1182(11) 0.037(3) Uani 1 1 d .
N10 N -0.7694(10) -0.3706(12) 0.3458(10) 0.029(3) Uani 1 1 d .
N11 N -0.5892(10) -0.2116(12) 0.4387(10) 0.030(3) Uani 1 1 d .
N12 N -0.7432(10) -0.2385(12) 0.5065(9) 0.029(3) Uani 1 1 d .
C1 C -1.5437(10) -0.7228(12) 0.3896(9) 0.015(3) Uani 1 1 d .
H1A H -1.5560 -0.7752 0.3254 0.018 Uiso 1 1 calc R
C2 C -1.6362(10) -0.7375(13) 0.4291(10) 0.019(3) Uani 1 1 d .
H2A H -1.7096 -0.7979 0.3912 0.023 Uiso 1 1 calc R
C3 C -1.4236(11) -0.5664(12) 0.5309(10) 0.017(3) Uani 1 1 d .
H3A H -1.3490 -0.5081 0.5672 0.020 Uiso 1 1 calc R
C4 C -1.5097(10) -0.5729(12) 0.5756(10) 0.018(3) Uani 1 1 d .
H4A H -1.4952 -0.5181 0.6396 0.021 Uiso 1 1 calc R
C5 C -1.6189(10) -0.6645(11) 0.5214(9) 0.014(3) Uani 1 1 d .
C6 C -1.7124(11) -0.6773(13) 0.5690(10) 0.020(3) Uani 1 1 d .
C7 C -1.8939(11) -0.7776(13) 0.5612(10) 0.021(3) Uani 1 1 d .
C8 C -1.7718(12) -0.6206(14) 0.6974(10) 0.024(3) Uani 1 1 d .
C9 C -2.0070(11) -0.8716(13) 0.5098(10) 0.020(3) Uani 1 1 d .
C10 C -2.0428(13) -0.9331(14) 0.4105(11) 0.030(4) Uani 1 1 d .
H10A H -1.9914 -0.9134 0.3752 0.036 Uiso 1 1 calc R
C11 C -2.1495(13) -1.0198(16) 0.3657(13) 0.035(4) Uani 1 1 d .
H11A H -2.1721 -1.0577 0.2990 0.042 Uiso 1 1 calc R
C12 C -2.0896(11) -0.9071(13) 0.5560(10) 0.022(3) Uani 1 1 d .
H12A H -2.0721 -0.8678 0.6227 0.026 Uiso 1 1 calc R
C13 C -2.1936(12) -0.9971(14) 0.5048(11) 0.026(3) Uani 1 1 d .
H13A H -2.2465 -1.0199 0.5382 0.032 Uiso 1 1 calc R
C14 C -1.7468(13) -0.5357(14) 0.7984(11) 0.028(3) Uani 1 1 d .
C15 C -1.8295(14) -0.5524(17) 0.8435(12) 0.036(4) Uani 1 1 d .
H15A H -1.9023 -0.6189 0.8121 0.043 Uiso 1 1 calc R
C16 C -1.8031(16) -0.4671(17) 0.9385(13) 0.040(4) Uani 1 1 d .
H16A H -1.8598 -0.4789 0.9706 0.048 Uiso 1 1 calc R
C17 C -1.6396(15) -0.4412(17) 0.8465(13) 0.045(5) Uani 1 1 d .
H17A H -1.5792 -0.4322 0.8184 0.054 Uiso 1 1 calc R
C18 C -1.626(2) -0.3617(19) 0.9366(14) 0.063(7) Uani 1 1 d .
H18A H -1.5545 -0.2927 0.9682 0.076 Uiso 1 1 calc R
C19 C -1.0845(11) -0.4317(12) 0.4785(11) 0.021(3) Uani 1 1 d .
H19A H -1.1136 -0.4094 0.5312 0.025 Uiso 1 1 calc R
C20 C -0.9718(12) -0.3653(13) 0.4888(11) 0.021(3) Uani 1 1 d .
H20A H -0.9247 -0.2971 0.5470 0.025 Uiso 1 1 calc R
C21 C -1.1118(10) -0.5593(13) 0.3235(10) 0.020(3) Uani 1 1 d .
H21A H -1.1599 -0.6273 0.2655 0.024 Uiso 1 1 calc R
C22 C -1.0001(11) -0.4972(13) 0.3294(12) 0.0253(15) Uani 1 1 d .
H22A H -0.9729 -0.5217 0.2759 0.030 Uiso 1 1 calc R
C23 C -0.9288(11) -0.4004(13) 0.4122(12) 0.0253(15) Uani 1 1 d .
C24 C -0.8066(11) -0.3332(14) 0.4204(12) 0.0253(15) Uani 1 1 d .
C25 C -0.6323(11) -0.1809(13) 0.5090(12) 0.0253(15) Uani 1 1 d .
C26 C -0.6581(11) -0.3071(14) 0.3595(12) 0.0253(15) Uani 1 1 d .
C27 C -0.5557(10) -0.0702(12) 0.6061(11) 0.0253(12) Uani 1 1 d .
C28 C -0.6060(11) -0.0459(12) 0.6735(11) 0.0253(12) Uani 1 1 d .
H28A H -0.6841 -0.0895 0.6649 0.030 Uiso 1 1 calc R
C29 C -0.5294(16) 0.0542(17) 0.7613(16) 0.059(6) Uani 1 1 d .
H29A H -0.5572 0.0768 0.8147 0.071 Uiso 1 1 calc R
C30 C -0.4460(13) -0.0108(16) 0.6118(14) 0.0379(15) Uani 1 1 d .
H30A H -0.4165 -0.0333 0.5595 0.045 Uiso 1 1 calc R
C31 C -0.3790(14) 0.0853(16) 0.6993(14) 0.0379(15) Uani 1 1 d .
H31A H -0.3011 0.1291 0.7072 0.045 Uiso 1 1 calc R
C32 C -0.6153(13) -0.3501(16) 0.2758(13) 0.0379(15) Uani 1 1 d .
C33 C -0.5020(13) -0.2923(17) 0.2800(14) 0.0379(15) Uani 1 1 d .
H33A H -0.4497 -0.2227 0.3354 0.045 Uiso 1 1 calc R
C34 C -0.4694(14) -0.3396(16) 0.2018(14) 0.0379(15) Uani 1 1 d .
H34A H -0.3914 -0.3050 0.2070 0.045 Uiso 1 1 calc R
C35 C -0.6882(14) -0.4472(16) 0.1912(13) 0.0379(15) Uani 1 1 d .
H35A H -0.7657 -0.4879 0.1862 0.045 Uiso 1 1 calc R
C36 C -0.6477(13) -0.4845(16) 0.1141(14) 0.0379(15) Uani 1 1 d .
H36A H -0.6988 -0.5501 0.0562 0.045 Uiso 1 1 calc R
O1 O -1.6695(13) -0.1228(14) 1.0482(10) 0.064(2) Uani 1 1 d .
H1 H -1.6786 -0.1857 1.0529 0.096 Uiso 1 1 d R
H2 H -1.7303 -0.1242 1.0594 0.096 Uiso 1 1 d R
O2 O -1.3843(14) -0.7538(15) 0.2445(11) 0.064(2) Uani 1 1 d D
H3 H -1.39(2) -0.821(11) 0.235(18) 0.08(8) Uiso 1 1 d D
O3 O -1.8470(14) -0.3229(15) 1.1497(11) 0.064(2) Uani 1 1 d D
H4 H -1.837(14) -0.316(15) 1.101(7) 0.03(5) Uiso 1 1 d D
O4 O -0.0401(10) -0.1111(12) 0.1764(10) 0.0485(9) Uani 1 1 d .
O5 O -0.1267(11) -0.2874(12) 0.0045(10) 0.0485(9) Uani 1 1 d U
O6 O -0.2908(10) -0.2322(12) -0.0249(10) 0.0485(9) Uani 1 1 d U
O7 O 0.0909(11) -0.1785(12) 0.0790(10) 0.0485(9) Uani 1 1 d U
O8 O -0.2772(10) -0.0199(12) 0.0111(10) 0.0485(9) Uani 1 1 d U
O9 O -0.0955(11) -0.3218(12) -0.1626(10) 0.0485(9) Uani 1 1 d U
O10 O -0.2423(11) -0.0503(12) -0.1546(10) 0.0485(9) Uani 1 1 d .
O11 O 0.1223(11) -0.2049(12) -0.0875(10) 0.0485(9) Uani 1 1 d U
O12 O -0.2475(11) -0.2561(12) -0.1902(10) 0.0485(9) Uani 1 1 d U
O13 O -0.1126(11) -0.1140(12) -0.2514(10) 0.0485(9) Uani 1 1 d U
O14 O -0.4309(10) -0.2282(12) -0.1489(10) 0.0485(9) Uani 1 1 d U
O15 O -0.0087(9) -0.4136(11) -0.0699(8) 0.0350(12) Uani 1 1 d .
O16 O -0.2631(9) -0.2821(11) 0.1204(8) 0.0350(12) Uani 1 1 d .
O17 O 0.2605(9) -0.1269(11) -0.1917(8) 0.0350(12) Uani 1 1 d .
O18 O -0.1716(9) -0.3580(10) -0.3396(8) 0.0350(12) Uani 1 1 d .
O19 O -0.1684(9) 0.0503(10) -0.2739(8) 0.0350(12) Uani 1 1 d .
O20 O -0.1988(10) -0.0502(12) 0.1462(10) 0.0485(9) Uani 1 1 d .
O21 O 0.0383(11) -0.1817(12) -0.2265(10) 0.0485(9) Uani 1 1 d U
O22 O 0.1147(12) 0.0450(13) -0.0187(11) 0.004(3) Uiso 0.50 1 d P
O23 O 0.0082(13) 0.0875(14) -0.0403(12) 0.010(3) Uiso 0.50 1 d P
O24 O 0.0875(13) 0.0645(14) 0.0918(12) 0.009(3) Uiso 0.50 1 d P
O25 O 0.0048(11) -0.1065(13) -0.0735(10) 0.002(3) 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 0.0000 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O17 W1 O8 99.8(5) . 2
O17 W1 O20 99.3(6) . 2
O8 W1 O20 87.1(6) 2 2
O17 W1 O11 101.6(6) . .
O8 W1 O11 87.1(6) 2 .
O20 W1 O11 159.0(6) 2 .
O17 W1 O21 101.0(6) . .
O8 W1 O21 159.2(6) 2 .
O20 W1 O21 90.6(6) 2 .
O11 W1 O21 87.8(6) . .
O17 W1 O22 158.0(5) . .
O8 W1 O22 64.4(5) 2 .
O20 W1 O22 66.2(5) 2 .
O11 W1 O22 93.1(5) . .
O21 W1 O22 95.8(5) . .
O17 W1 O25 160.0(5) . .
O8 W1 O25 94.8(5) 2 .
O20 W1 O25 95.0(5) 2 .
O11 W1 O25 65.4(5) . .
O21 W1 O25 64.8(5) . .
O22 W1 O25 42.0(5) . .
O15 W2 O5 102.1(6) . .
O15 W2 O9 100.3(6) . .
O5 W2 O9 87.7(6) . .
O15 W2 O11 103.2(6) . .
O5 W2 O11 154.7(6) . .
O9 W2 O11 87.7(6) . .
O15 W2 O7 101.7(6) . .
O5 W2 O7 87.4(6) . .
O9 W2 O7 158.0(6) . .
O11 W2 O7 87.7(6) . .
O15 W2 O23 158.5(5) . 2
O5 W2 O23 63.1(5) . 2
O9 W2 O23 94.8(6) . 2
O11 W2 O23 92.5(5) . 2
O7 W2 O23 63.9(6) . 2
O15 W2 O25 159.5(5) . .
O5 W2 O25 90.5(5) . .
O9 W2 O25 63.8(5) . .
O11 W2 O25 65.2(5) . .
O7 W2 O25 94.9(5) . .
O23 W2 O25 41.8(5) 2 .
O16 W3 O5 101.1(6) . .
O16 W3 O20 101.5(5) . .
O5 W3 O20 157.3(6) . .
O16 W3 O4 102.2(6) . .
O5 W3 O4 88.0(6) . .
O20 W3 O4 89.4(6) . .
O16 W3 O6 97.2(5) . .
O5 W3 O6 89.3(6) . .
O20 W3 O6 85.7(6) . .
O4 W3 O6 160.6(6) . .
O16 W3 O22 159.1(5) . 2
O5 W3 O22 92.1(5) . 2
O20 W3 O22 65.6(5) . 2
O4 W3 O22 94.2(5) . 2
O6 W3 O22 66.6(5) . 2
O16 W3 O23 157.7(5) . 2
O5 W3 O23 62.9(6) . 2
O20 W3 O23 95.9(5) . 2
O4 W3 O23 63.9(6) . 2
O6 W3 O23 97.9(5) . 2
O22 W3 O23 43.0(5) 2 2
O18 W4 O13 102.9(6) . .
O18 W4 O12 101.5(6) . .
O13 W4 O12 88.1(6) . .
O18 W4 O9 100.5(6) . .
O13 W4 O9 156.6(6) . .
O12 W4 O9 87.5(6) . .
O18 W4 O21 100.6(6) . .
O13 W4 O21 87.7(6) . .
O12 W4 O21 157.9(6) . .
O9 W4 O21 87.7(6) . .
O18 W4 O25 160.2(5) . .
O13 W4 O25 91.8(5) . .
O12 W4 O25 92.1(5) . .
O9 W4 O25 65.4(5) . .
O21 W4 O25 66.3(5) . .
O18 W4 O24 160.8(5) . 2
O13 W4 O24 64.1(6) . 2
O12 W4 O24 65.6(5) . 2
O9 W4 O24 93.3(6) . 2
O21 W4 O24 93.2(5) . 2
O25 W4 O24 39.0(5) . 2
O19 W5 O4 101.7(6) . 2
O19 W5 O10 102.5(6) . .
O4 W5 O10 155.8(6) 2 .
O19 W5 O13 101.4(6) . .
O4 W5 O13 87.1(6) 2 .
O10 W5 O13 86.9(6) . .
O19 W5 O7 101.6(6) . 2
O4 W5 O7 88.7(6) 2 2
O10 W5 O7 87.7(6) . 2
O13 W5 O7 156.9(6) . 2
O19 W5 O23 160.3(5) . .
O4 W5 O23 65.4(6) 2 .
O10 W5 O23 91.5(6) . .
O13 W5 O23 93.1(6) . .
O7 W5 O23 64.7(6) 2 .
O19 W5 O24 158.6(5) . 2
O4 W5 O24 92.3(5) 2 2
O10 W5 O24 64.2(5) . 2
O13 W5 O24 62.9(6) . 2
O7 W5 O24 94.7(6) 2 2
O23 W5 O24 41.1(5) . 2
O14 W6 O12 101.0(6) . .
O14 W6 O6 98.0(6) . .
O12 W6 O6 90.7(6) . .
O14 W6 O10 101.3(6) . .
O12 W6 O10 87.2(6) . .
O6 W6 O10 160.6(6) . .
O14 W6 O8 101.0(6) . .
O12 W6 O8 157.9(5) . .
O6 W6 O8 87.4(6) . .
O10 W6 O8 87.4(6) . .
O14 W6 O22 159.8(6) . 2
O12 W6 O22 94.4(5) . 2
O6 W6 O22 68.6(5) . 2
O10 W6 O22 92.3(5) . 2
O8 W6 O22 64.4(5) . 2
O14 W6 O24 158.2(6) . 2
O12 W6 O24 64.2(5) . 2
O6 W6 O24 98.1(5) . 2
O10 W6 O24 63.7(5) . 2
O8 W6 O24 94.3(5) . 2
O22 W6 O24 42.0(5) 2 2
O25 P1 O25 180.0(17) 2 .
O25 P1 O24 114.3(8) 2 2
O25 P1 O24 65.7(8) . 2
O25 P1 O24 65.7(8) 2 .
O25 P1 O24 114.3(8) . .
O24 P1 O24 180.0(10) 2 .
O25 P1 O22 72.2(7) 2 2
O25 P1 O22 107.8(7) . 2
O24 P1 O22 71.8(8) 2 2
O24 P1 O22 108.2(8) . 2
O25 P1 O22 107.8(7) 2 .
O25 P1 O22 72.2(7) . .
O24 P1 O22 108.2(8) 2 .
O24 P1 O22 71.8(8) . .
O22 P1 O22 180.0(12) 2 .
O25 P1 O23 71.6(8) 2 .
O25 P1 O23 108.4(8) . .
O24 P1 O23 69.3(8) 2 .
O24 P1 O23 110.7(8) . .
O22 P1 O23 107.1(8) 2 .
O22 P1 O23 72.9(8) . .
O25 P1 O23 108.4(8) 2 2
O25 P1 O23 71.6(8) . 2
O24 P1 O23 110.7(8) 2 2
O24 P1 O23 69.3(8) . 2
O22 P1 O23 72.9(8) 2 2
O22 P1 O23 107.1(8) . 2
O23 P1 O23 180.0(9) . 2
N3 Cu1 N8 157.6(7) . 2_357
N3 Cu1 O1 89.0(6) . .
N8 Cu1 O1 91.4(6) 2_357 .
N3 Cu1 O3 103.2(5) . .
N8 Cu1 O3 98.1(6) 2_357 .
O1 Cu1 O3 107.7(6) . .
N7 Cu2 N1 153.0(5) . .
N7 Cu2 O2 103.9(6) . .
N1 Cu2 O2 103.1(6) . .
N9 Cu3 N9 180.0(7) . 2_445
C3 N1 C1 118.9(12) . .
C3 N1 Cu2 118.5(10) . .
C1 N1 Cu2 122.6(10) . .
C13 N2 C11 116.3(13) . .
C16 N3 C18 115.7(15) . .
C16 N3 Cu1 123.8(11) . .
C18 N3 Cu1 120.5(12) . .
C6 N4 C8 113.1(12) . .
C8 N5 C7 114.9(11) . .
C7 N6 C6 113.3(12) . .
C21 N7 C19 117.9(11) . .
C21 N7 Cu2 123.1(10) . .
C19 N7 Cu2 119.0(9) . .
C31 N8 C29 119.9(16) . .
C31 N8 Cu1 122.8(12) . 2_357
C29 N8 Cu1 117.3(15) . 2_357
C34 N9 C36 116.3(15) . .
C34 N9 Cu3 128.8(11) . .
C36 N9 Cu3 114.9(12) . .
C24 N10 C26 115.0(14) . .
C25 N11 C26 116.7(12) . .
C24 N12 C25 112.6(13) . .
N1 C1 C2 121.4(13) . .
C5 C2 C1 119.6(12) . .
N1 C3 C4 123.7(13) . .
C3 C4 C5 117.0(13) . .
C2 C5 C4 119.3(11) . .
C2 C5 C6 122.6(12) . .
C4 C5 C6 118.1(12) . .
N4 C6 N6 127.4(12) . .
N4 C6 C5 116.8(12) . .
N6 C6 C5 115.8(12) . .
N6 C7 N5 124.6(12) . .
N6 C7 C9 118.2(13) . .
N5 C7 C9 117.2(12) . .
N5 C8 N4 126.5(14) . .
N5 C8 C14 117.7(12) . .
N4 C8 C14 115.7(13) . .
C12 C9 C10 115.6(13) . .
C12 C9 C7 121.8(13) . .
C10 C9 C7 122.5(12) . .
C11 C10 C9 120.3(14) . .
C10 C11 N2 122.7(16) . .
C13 C12 C9 119.6(14) . .
N2 C13 C12 125.3(13) . .
C15 C14 C17 120.4(16) . .
C15 C14 C8 119.6(15) . .
C17 C14 C8 120.0(13) . .
C14 C15 C16 117.7(17) . .
N3 C16 C15 123.6(15) . .
C18 C17 C14 116.2(16) . .
N3 C18 C17 126.1(19) . .
N7 C19 C20 122.3(13) . .
C19 C20 C23 118.7(14) . .
N7 C21 C22 122.6(14) . .
C23 C22 C21 119.9(15) . .
C22 C23 C20 118.6(13) . .
C22 C23 C24 120.6(14) . .
C20 C23 C24 120.8(14) . .
N10 C24 N12 125.8(12) . .
N10 C24 C23 118.6(14) . .
N12 C24 C23 115.6(13) . .
N11 C25 N12 125.4(15) . .
N11 C25 C27 119.9(12) . .
N12 C25 C27 114.7(13) . .
N11 C26 N10 124.5(14) . .
N11 C26 C32 120.2(13) . .
N10 C26 C32 115.2(14) . .
C28 C27 C30 127.3(14) . .
C28 C27 C25 115.9(11) . .
C30 C27 C25 116.8(14) . .
C27 C28 C29 112.5(13) . .
N8 C29 C28 122(2) . .
C27 C30 C31 115.8(16) . .
N8 C31 C30 122.1(15) . .
C35 C32 C33 118.3(16) . .
C35 C32 C26 120.5(14) . .
C33 C32 C26 121.2(16) . .
C34 C33 C32 117.6(17) . .
N9 C34 C33 125.6(15) . .
C36 C35 C32 119.8(15) . .
N9 C36 C35 122.3(17) . .
W5 O4 W3 138.3(8) 2 .
W3 O5 W2 141.7(8) . .
W6 O6 W3 132.8(7) . .
W5 O7 W2 137.4(8) 2 .
W1 O8 W6 137.3(7) 2 .
W2 O9 W4 138.2(8) . .
W6 O10 W5 140.8(8) . .
W1 O11 W2 138.7(7) . .
W6 O12 W4 138.5(8) . .
W4 O13 W5 139.9(8) . .
W1 O20 W3 136.9(7) 2 .
W1 O21 W4 137.0(7) . .
P1 O22 O24 53.6(7) . .
P1 O22 O25 53.2(6) . .
O24 O22 O25 90.3(9) . .
P1 O22 W6 124.9(8) . 2
O24 O22 W6 71.3(7) . 2
O25 O22 W6 135.1(9) . 2
P1 O22 W1 123.6(8) . .
O24 O22 W1 134.1(9) . .
O25 O22 W1 70.5(7) . .
W6 O22 W1 93.1(5) 2 .
P1 O22 W3 122.7(8) . 2
O24 O22 W3 130.8(9) . 2
O25 O22 W3 128.6(9) . 2
W6 O22 W3 91.9(5) 2 2
W1 O22 W3 91.3(5) . 2
P1 O23 O24 54.5(7) . 2
P1 O23 O25 53.1(7) . 2
O24 O23 O25 92.0(10) 2 2
P1 O23 W5 125.6(9) . .
O24 O23 W5 71.2(8) 2 .
O25 O23 W5 136.2(9) 2 .
P1 O23 W2 123.8(9) . 2
O24 O23 W2 135.8(10) 2 2
O25 O23 W2 70.7(7) 2 2
W5 O23 W2 93.3(6) . 2
P1 O23 W3 121.4(8) . 2
O24 O23 W3 128.7(10) 2 2
O25 O23 W3 127.8(9) 2 2
W5 O23 W3 91.9(6) . 2
W2 O23 W3 91.7(5) 2 2
P1 O24 O25 56.9(8) . 2
P1 O24 O23 56.3(8) . 2
O25 O24 O23 94.3(10) 2 2
P1 O24 O22 54.6(7) . .
O25 O24 O22 91.5(11) 2 .
O23 O24 O22 89.2(10) 2 .
P1 O24 W4 127.2(9) . 2
O25 O24 W4 70.4(8) 2 2
O23 O24 W4 134.7(10) 2 2
O22 O24 W4 131.9(9) . 2
P1 O24 W5 124.0(8) . 2
O25 O24 W5 133.9(10) 2 2
O23 O24 W5 67.7(7) 2 2
O22 O24 W5 128.2(9) . 2
W4 O24 W5 92.2(6) 2 2
P1 O24 W6 121.3(9) . 2
O25 O24 W6 130.3(9) 2 2
O23 O24 W6 127.5(10) 2 2
O22 O24 W6 66.7(7) . 2
W4 O24 W6 91.2(5) 2 2
W5 O24 W6 90.9(5) 2 2
P1 O25 O24 57.5(8) . 2
P1 O25 O23 55.3(7) . 2
O24 O25 O23 94.7(11) 2 2
P1 O25 O22 54.7(7) . .
O24 O25 O22 92.1(10) 2 .
O23 O25 O22 87.7(9) 2 .
P1 O25 W4 128.1(8) . .
O24 O25 W4 70.6(8) 2 .
O23 O25 W4 134.8(8) 2 .
O22 O25 W4 133.6(9) . .
P1 O25 W1 122.2(7) . .
O24 O25 W1 131.0(9) 2 .
O23 O25 W1 126.5(9) 2 .
O22 O25 W1 67.6(6) . .
W4 O25 W1 91.4(5) . .
P1 O25 W2 122.8(8) . .
O24 O25 W2 133.9(9) 2 .
O23 O25 W2 67.5(7) 2 .
O22 O25 W2 127.1(8) . .
W4 O25 W2 91.9(5) . .
W1 O25 W2 90.2(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O17 1.671(11) .
W1 O8 1.889(14) 2
W1 O20 1.891(14) 2
W1 O11 1.896(13) .
W1 O21 1.897(13) .
W1 O22 2.459(15) .
W1 O25 2.507(14) .
W2 O15 1.689(12) .
W2 O5 1.900(13) .
W2 O9 1.901(14) .
W2 O11 1.902(13) .
W2 O7 1.916(14) .
W2 O23 2.459(16) 2
W2 O25 2.513(14) .
W3 O16 1.650(11) .
W3 O5 1.858(13) .
W3 O20 1.905(14) .
W3 O4 1.906(13) .
W3 O6 1.969(14) .
W3 O22 2.480(14) 2
W3 O23 2.490(15) 2
W4 O18 1.652(11) .
W4 O13 1.887(14) .
W4 O12 1.904(13) .
W4 O9 1.907(14) .
W4 O21 1.907(12) .
W4 O25 2.435(14) .
W4 O24 2.440(16) 2
W5 O19 1.681(11) .
W5 O4 1.880(12) 2
W5 O10 1.894(13) .
W5 O13 1.897(14) .
W5 O7 1.904(14) 2
W5 O23 2.433(16) .
W5 O24 2.490(16) 2
W6 O14 1.677(13) .
W6 O12 1.882(13) .
W6 O6 1.889(14) .
W6 O10 1.890(13) .
W6 O8 1.929(14) .
W6 O22 2.438(15) 2
W6 O24 2.513(15) 2
P1 O25 1.496(14) 2
P1 O25 1.496(14) .
P1 O24 1.505(16) 2
P1 O24 1.505(16) .
P1 O22 1.524(14) 2
P1 O22 1.524(14) .
P1 O23 1.539(16) .
P1 O23 1.539(16) 2
Cu1 N3 1.888(13) .
Cu1 N8 1.928(15) 2_357
Cu1 O1 2.305(16) .
Cu1 O3 2.431(18) .
Cu2 N7 1.940(11) .
Cu2 N1 1.948(12) .
Cu2 O2 2.161(16) .
Cu3 N9 1.966(14) .
Cu3 N9 1.966(14) 2_445
N1 C3 1.330(19) .
N1 C1 1.330(18) .
N2 C13 1.31(2) .
N2 C11 1.380(19) .
N3 C16 1.32(2) .
N3 C18 1.35(2) .
N4 C6 1.330(19) .
N4 C8 1.344(17) .
N5 C8 1.314(19) .
N5 C7 1.359(19) .
N6 C7 1.345(17) .
N6 C6 1.346(18) .
N7 C21 1.334(17) .
N7 C19 1.356(19) .
N8 C31 1.29(2) .
N8 C29 1.35(2) .
N8 Cu1 1.928(14) 2_357
N9 C34 1.34(2) .
N9 C36 1.35(2) .
N10 C24 1.33(2) .
N10 C26 1.351(17) .
N11 C25 1.31(2) .
N11 C26 1.32(2) .
N12 C24 1.36(2) .
N12 C25 1.375(17) .
C1 C2 1.421(17) .
C2 C5 1.359(19) .
C3 C4 1.403(18) .
C4 C5 1.410(18) .
C5 C6 1.510(17) .
C7 C9 1.445(19) .
C8 C14 1.49(2) .
C9 C12 1.413(18) .
C9 C10 1.41(2) .
C10 C11 1.35(2) .
C12 C13 1.35(2) .
C14 C15 1.37(2) .
C14 C17 1.39(2) .
C15 C16 1.41(3) .
C17 C18 1.37(3) .
C19 C20 1.383(19) .
C20 C23 1.39(2) .
C21 C22 1.379(18) .
C22 C23 1.36(2) .
C23 C24 1.501(18) .
C25 C27 1.57(2) .
C26 C32 1.50(2) .
C27 C28 1.32(2) .
C27 C30 1.35(2) .
C28 C29 1.44(2) .
C30 C31 1.39(3) .
C32 C35 1.39(3) .
C32 C33 1.40(2) .
C33 C34 1.36(3) .
C35 C36 1.38(2) .
O4 W5 1.880(12) 2
O7 W5 1.904(14) 2
O8 W1 1.889(14) 2
O20 W1 1.891(14) 2
O22 O24 1.78(2) .
O22 O25 1.779(19) .
O22 W6 2.438(15) 2
O22 W3 2.480(14) 2
O23 O24 1.73(2) 2
O23 O25 1.78(2) 2
O23 W2 2.459(16) 2
O23 W3 2.490(16) 2
O24 O25 1.63(2) 2
O24 O23 1.73(2) 2
O24 W4 2.440(16) 2
O24 W5 2.490(16) 2
O24 W6 2.513(15) 2
O25 O24 1.63(2) 2
O25 O23 1.78(2) 2
