#------------------------------------------------------------------------------
#$Date: 2019-11-10 00:52:09 +0200 (Sun, 10 Nov 2019) $
#$Revision: 225465 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/52/4515299.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_4515299
loop_
_publ_author_name
'Zhang, Li'
'Li, Shaobin'
'Gómez-García, Carlos J'
'Ma, Huiyuan'
'Zhang, Chunjing'
'Pang, Haijun'
'Li, Bonan'
_publ_section_title
;
 Two Novel Polyoxometalate-Encapsulated Metal-Organic Nanotube Frameworks
 as Stable and Highly Efficient Electrocatalysts for Hydrogen Evolution
 Reaction.
;
_journal_issue                   37
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              31498
_journal_page_last               31504
_journal_paper_doi               10.1021/acsami.8b10447
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C60 H46 Cu6 N42 O64 P2 W18'
_chemical_formula_sum            'C60 H46 Cu6 N42 O64 P2 W18'
_chemical_formula_weight         6131.72
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                120.000(5)
_cell_formula_units_Z            6
_cell_length_a                   25.000(5)
_cell_length_b                   25.000(5)
_cell_length_c                   33.342(5)
_cell_measurement_reflns_used    7071
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.45
_cell_volume                     18047(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            35888
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    18.294
_exptl_absorpt_correction_T_max  0.481
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    3.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             16368.0
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.283
_refine_diff_density_min         -3.746
_refine_diff_density_rms         0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constro
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8734
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0459P)²+1167.1467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                6842
_reflns_number_total             8770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am8b10447_si_002.cif
_cod_data_source_block           l
_cod_original_cell_volume        18047(9)
_cod_original_sg_symbol_H-M      'R-3   '
_cod_database_code               4515299
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.837908(16) 0.905696(16) 0.194254(12) 0.01012(9) Uani 1 1 d .
W2 W 0.892877(17) 1.052368(18) 0.306429(12) 0.01387(9) Uani 1 1 d .
W3 W 0.899826(16) 1.058810(16) 0.193756(12) 0.01036(9) Uani 1 1 d .
W4 W 0.839437(17) 0.899729(17) 0.307367(12) 0.01368(9) Uani 1 1 d .
W5 W 0.928051(19) 0.917238(19) 0.102928(13) 0.01933(10) Uani 1 1 d .
W6 W 0.98487(2) 1.06922(2) 0.397920(13) 0.02346(11) Uani 1 1 d .
Cu3 Cu 0.67013(5) 0.77732(5) 0.16116(3) 0.0094(2) Uani 1 1 d .
Cu2 Cu 0.8333 0.6667 0.1667 0.0077(3) Uani 1 2 d S
P1 P 1.0000 1.0000 0.31000(12) 0.0092(8) Uani 1 3 d S
Cu1 Cu 0.6667 0.8333 0.3333 0.0187(4) Uani 1 2 d S
P2 P 1.0000 1.0000 0.19063(12) 0.0056(7) Uani 1 3 d S
O23 O 1.0000 1.0000 0.3568(3) 0.010(2) Uani 1 3 d S
O20 O 0.8837(3) 1.0474(3) 0.2501(2) 0.0141(14) Uani 1 1 d .
O2 O 0.8830(4) 0.8652(3) 0.0676(2) 0.0227(16) Uani 1 1 d .
O5 O 0.8294(3) 0.9071(3) 0.25021(19) 0.0126(13) Uani 1 1 d .
O7 O 0.8538(3) 1.0899(3) 0.3166(2) 0.0229(17) Uani 1 1 d .
O22 O 0.7639(3) 0.8509(3) 0.1815(2) 0.0138(14) Uani 1 1 d .
O10 O 0.8791(3) 0.8600(3) 0.20415(18) 0.0098(13) Uani 1 1 d .
O14 O 0.9750(4) 1.1134(4) 0.4325(2) 0.0272(18) Uani 1 1 d .
O8 O 0.9759(3) 1.1198(3) 0.2964(2) 0.0151(14) Uani 1 1 d .
O13 O 1.0000 1.0000 0.1434(3) 0.012(2) Uani 1 3 d S
O12 O 0.9254(3) 1.0565(3) 0.14017(19) 0.0120(13) Uani 1 1 d .
N3 N 0.6992(3) 0.7170(3) 0.1602(2) 0.0094(15) Uani 1 1 d .
O9 O 0.9232(3) 1.0544(3) 0.3601(2) 0.0175(15) Uani 1 1 d .
O15 O 1.0405(3) 1.1290(3) 0.3608(2) 0.0174(15) Uani 1 1 d .
N29 N 0.6774(4) 0.7828(4) 0.1016(2) 0.0141(17) Uani 1 1 d .
N30 N 0.6549(4) 0.8123(4) 0.2426(2) 0.0189(18) Uani 1 1 d .
N2 N 0.7561(3) 0.6759(3) 0.1569(2) 0.0113(16) Uani 1 1 d .
C12 C 0.6389(4) 0.9305(4) 0.1661(3) 0.0105(18) Uani 1 1 d .
O4 O 0.8705(3) 0.9141(3) 0.1400(2) 0.0139(14) Uani 1 1 d .
C9 C 0.6666(4) 0.8945(4) 0.1626(3) 0.015(2) Uani 1 1 d .
H9 H 0.7095 0.9135 0.1622 0.018 Uiso 1 1 calc R
N15 N 0.5773(4) 0.9044(4) 0.1690(3) 0.0168(17) Uani 1 1 d .
C14 C 0.6969(5) 0.9590(5) 0.3484(3) 0.018(2) Uani 1 1 d .
O21 O 1.0091(3) 0.9442(3) 0.08045(19) 0.0128(13) Uani 1 1 d .
N5 N 0.6911(4) 0.9231(4) 0.3164(2) 0.0186(18) Uani 1 1 d .
O6 O 0.8286(3) 0.9706(3) 0.3138(2) 0.0152(14) Uani 1 1 d .
O11 O 0.8308(3) 0.9765(3) 0.1860(2) 0.0127(14) Uani 1 1 d .
N13 N 0.7124(5) 1.0434(5) 0.3074(3) 0.034(2) Uani 1 1 d .
N14 N 0.7573(3) 0.7287(4) 0.1559(2) 0.0110(16) Uani 1 1 d U
C2 C 0.8729(5) 0.7274(5) 0.0448(3) 0.024(2) Uani 1 1 d .
H2 H 0.8739 0.7592 0.0297 0.029 Uiso 1 1 calc R
N10 N 0.6485(4) 0.7949(4) 0.2804(2) 0.0144(17) Uani 1 1 d .
C3 C 0.8837(5) 0.6841(5) 0.0267(3) 0.018(2) Uani 1 1 d .
N11 N 0.6977(4) 0.6287(4) 0.1623(3) 0.0168(18) Uani 1 1 d .
O16 O 0.9329(3) 0.9883(3) 0.4197(2) 0.0212(16) Uani 1 1 d .
N1 N 0.8578(4) 0.6780(4) 0.1084(2) 0.0119(16) Uani 1 1 d .
N4 N 0.6325(4) 0.8322(4) 0.1597(2) 0.0150(17) Uani 1 1 d .
C55 C 0.6258(5) 0.7523(5) 0.0787(3) 0.020(2) Uani 1 1 d .
H55 H 0.5881 0.7281 0.0914 0.024 Uiso 1 1 calc R
C1 C 0.8605(5) 0.7235(5) 0.0861(3) 0.018(2) Uani 1 1 d .
H1 H 0.8540 0.7533 0.0982 0.022 Uiso 1 1 calc R
C17 C 0.7068(6) 1.0179(6) 0.3428(4) 0.032(3) Uani 1 1 d .
H17 H 0.7098 1.0410 0.3655 0.039 Uiso 1 1 calc R
C4 C 0.8841(5) 0.6393(5) 0.0506(3) 0.020(2) Uani 1 1 d .
H4 H 0.8935 0.6107 0.0397 0.025 Uiso 1 1 calc R
C15 C 0.6993(6) 0.9491(6) 0.2804(3) 0.031(3) Uani 1 1 d .
H15 H 0.6973 0.9269 0.2576 0.037 Uiso 1 1 calc R
C62 C 0.7308(5) 0.8163(5) 0.0827(3) 0.025(2) Uani 1 1 d .
H62 H 0.7669 0.8364 0.0978 0.030 Uiso 1 1 calc R
C6 C 0.8905(5) 0.6823(5) -0.0183(3) 0.020(2) Uani 1 1 d .
O3 O 0.8667(3) 1.1022(3) 0.1828(2) 0.0139(14) Uani 1 1 d .
O1 O 0.7656(3) 0.8420(3) 0.3177(2) 0.0173(15) Uani 1 1 d .
N6 N 0.6520(4) 0.7671(4) 0.2205(2) 0.0181(18) Uani 1 1 d .
N12 N 0.6451(4) 0.7198(4) 0.2433(2) 0.0212(19) Uani 1 1 d .
C5 C 0.8708(5) 0.6371(4) 0.0903(3) 0.016(2) Uani 1 1 d .
H5 H 0.8707 0.6062 0.1059 0.019 Uiso 1 1 calc R
C20 C 0.6430(5) 0.7385(5) 0.2799(3) 0.019(2) Uani 1 1 d .
C10 C 0.5723(5) 0.8080(5) 0.1598(3) 0.025(2) Uani 1 1 d .
H10 H 0.5475 0.7655 0.1564 0.030 Uiso 1 1 calc R
C11 C 0.5444(5) 0.8438(5) 0.1648(3) 0.021(2) Uani 1 1 d U
H11 H 0.5015 0.8246 0.1651 0.026 Uiso 1 1 calc R
C7 C 0.8711(5) 0.6269(5) -0.0373(3) 0.024(2) Uani 1 1 d .
H7 H 0.8565 0.5907 -0.0226 0.029 Uiso 1 1 calc R
C8 C 0.9124(6) 0.7347(5) -0.0415(3) 0.029(3) Uani 1 1 d .
H8 H 0.9258 0.7728 -0.0294 0.034 Uiso 1 1 calc R
C16 C 0.7107(7) 1.0088(6) 0.2770(4) 0.048(4) Uani 1 1 d .
H16 H 0.7178 1.0260 0.2515 0.057 Uiso 1 1 calc R
C60 C 0.6635(4) 0.6553(4) 0.1633(3) 0.0124(19) Uani 1 1 d .
O24 O 1.0089(3) 0.9463(3) 0.20433(18) 0.0072(12) Uani 1 1 d U
O25 O 0.9362(3) 0.9878(3) 0.29580(19) 0.0103(13) Uani 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'
W W -0.8490 6.8722 '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
O22 W1 O5 100.1(3) . .
O22 W1 O11 98.3(3) . .
O5 W1 O11 93.6(3) . .
O22 W1 O10 104.7(3) . .
O5 W1 O10 86.5(3) . .
O11 W1 O10 156.7(3) . .
O22 W1 O4 94.6(3) . .
O5 W1 O4 164.3(3) . .
O11 W1 O4 89.6(3) . .
O10 W1 O4 84.5(3) . .
O22 W1 O24 170.8(3) . 3_675
O5 W1 O24 85.4(2) . 3_675
O11 W1 O24 73.9(2) . 3_675
O10 W1 O24 82.9(2) . 3_675
O4 W1 O24 80.8(2) . 3_675
O7 W2 O6 99.2(3) . .
O7 W2 O20 98.7(3) . .
O6 W2 O20 92.8(3) . .
O7 W2 O9 97.3(3) . .
O6 W2 O9 91.1(3) . .
O20 W2 O9 162.7(3) . .
O7 W2 O8 102.5(3) . .
O6 W2 O8 158.2(3) . .
O20 W2 O8 85.8(3) . .
O9 W2 O8 84.4(3) . .
O7 W2 O25 172.3(3) . .
O6 W2 O25 73.3(2) . .
O20 W2 O25 83.6(2) . .
O9 W2 O25 81.4(3) . .
O8 W2 O25 84.9(2) . .
O3 W3 O10 100.5(3) . 3_675
O3 W3 O12 95.5(3) . .
O10 W3 O12 87.6(3) 3_675 .
O3 W3 O20 99.9(3) . .
O10 W3 O20 90.1(3) 3_675 .
O12 W3 O20 164.6(3) . .
O3 W3 O11 100.9(3) . .
O10 W3 O11 158.5(3) 3_675 .
O12 W3 O11 88.7(3) . .
O20 W3 O11 87.9(3) . .
O3 W3 O24 173.9(3) . 3_675
O10 W3 O24 84.9(2) 3_675 3_675
O12 W3 O24 81.8(2) . 3_675
O20 W3 O24 82.8(2) . 3_675
O11 W3 O24 73.6(2) . 3_675
O1 W4 O8 102.7(3) . 2_765
O1 W4 O15 97.4(3) . 2_765
O8 W4 O15 88.2(3) 2_765 2_765
O1 W4 O6 99.4(3) . .
O8 W4 O6 157.9(3) 2_765 .
O15 W4 O6 89.6(3) 2_765 .
O1 W4 O5 98.1(3) . .
O8 W4 O5 89.8(3) 2_765 .
O15 W4 O5 164.3(3) 2_765 .
O6 W4 O5 86.4(3) . .
O1 W4 O25 172.5(3) . .
O8 W4 O25 84.7(3) 2_765 .
O15 W4 O25 81.8(3) 2_765 .
O6 W4 O25 73.2(2) . .
O5 W4 O25 82.6(2) . .
O2 W5 O4 103.0(3) . .
O2 W5 O12 103.5(3) . 2_765
O4 W5 O12 86.5(3) . 2_765
O2 W5 O21 99.9(3) . 3_675
O4 W5 O21 89.8(3) . 3_675
O12 W5 O21 156.5(3) 2_765 3_675
O2 W5 O21 100.1(3) . .
O4 W5 O21 156.9(3) . .
O12 W5 O21 87.9(3) 2_765 .
O21 W5 O21 86.5(4) 3_675 .
O2 W5 O13 170.7(3) . .
O4 W5 O13 83.8(3) . .
O12 W5 O13 82.9(2) 2_765 .
O21 W5 O13 73.7(2) 3_675 .
O21 W5 O13 73.2(2) . .
O14 W6 O9 102.3(3) . .
O14 W6 O15 102.6(3) . .
O9 W6 O15 85.6(3) . .
O14 W6 O16 100.7(3) . .
O9 W6 O16 89.5(3) . .
O15 W6 O16 156.7(3) . .
O14 W6 O16 101.2(3) . 3_675
O9 W6 O16 156.4(3) . 3_675
O15 W6 O16 87.1(3) . 3_675
O16 W6 O16 88.5(4) . 3_675
O14 W6 O23 172.4(3) . .
O9 W6 O23 83.3(3) . .
O15 W6 O23 82.9(3) . .
O16 W6 O23 73.9(2) . .
O16 W6 O23 73.6(3) 3_675 .
N3 Cu3 N29 88.9(3) . .
N3 Cu3 N4 174.3(3) . .
N29 Cu3 N4 89.3(3) . .
N3 Cu3 N6 93.7(3) . .
N29 Cu3 N6 173.3(3) . .
N4 Cu3 N6 87.6(3) . .
N3 Cu3 O22 89.9(3) . .
N29 Cu3 O22 102.9(3) . .
N4 Cu3 O22 95.8(3) . .
N6 Cu3 O22 83.3(3) . .
N1 Cu2 N1 180.00(11) . 13_665
N1 Cu2 N2 86.2(3) . 13_665
N1 Cu2 N2 93.8(3) 13_665 13_665
N1 Cu2 N2 93.8(3) . .
N1 Cu2 N2 86.2(3) 13_665 .
N2 Cu2 N2 179.997(1) 13_665 .
N1 Cu2 O3 85.6(3) . 14_455
N1 Cu2 O3 94.4(3) 13_665 14_455
N2 Cu2 O3 96.8(3) 13_665 14_455
N2 Cu2 O3 83.2(3) . 14_455
N1 Cu2 O3 94.4(3) . 2_765
N1 Cu2 O3 85.6(3) 13_665 2_765
N2 Cu2 O3 83.2(3) 13_665 2_765
N2 Cu2 O3 96.8(3) . 2_765
O3 Cu2 O3 179.997(1) 14_455 2_765
O25 P1 O25 111.0(3) 3_675 2_765
O25 P1 O25 111.0(3) 3_675 .
O25 P1 O25 111.0(3) 2_765 .
O25 P1 O23 107.9(3) 3_675 .
O25 P1 O23 107.9(3) 2_765 .
O25 P1 O23 107.9(3) . .
N10 Cu1 N10 179.997(2) 16_665 .
N10 Cu1 N5 81.0(3) 16_665 .
N10 Cu1 N5 99.0(3) . .
N10 Cu1 N5 99.0(3) 16_665 16_665
N10 Cu1 N5 81.0(3) . 16_665
N5 Cu1 N5 179.997(1) . 16_665
N10 Cu1 O1 80.0(3) 16_665 16_665
N10 Cu1 O1 100.0(3) . 16_665
N5 Cu1 O1 83.8(3) . 16_665
N5 Cu1 O1 96.2(3) 16_665 16_665
N10 Cu1 O1 100.0(3) 16_665 .
N10 Cu1 O1 80.0(3) . .
N5 Cu1 O1 96.2(3) . .
N5 Cu1 O1 83.8(3) 16_665 .
O1 Cu1 O1 179.998(1) 16_665 .
O24 P2 O24 111.5(2) 2_765 .
O24 P2 O24 111.5(2) 2_765 3_675
O24 P2 O24 111.5(2) . 3_675
O24 P2 O13 107.3(3) 2_765 .
O24 P2 O13 107.3(3) . .
O24 P2 O13 107.3(3) 3_675 .
P1 O23 W6 125.2(2) . .
P1 O23 W6 125.2(2) . 3_675
W6 O23 W6 90.2(3) . 3_675
P1 O23 W6 125.2(2) . 2_765
W6 O23 W6 90.2(3) . 2_765
W6 O23 W6 90.2(3) 3_675 2_765
W2 O20 W3 163.1(4) . .
W1 O5 W4 161.9(4) . .
W1 O22 Cu3 175.9(4) . .
W3 O10 W1 152.2(4) 2_765 .
W4 O8 W2 150.2(4) 3_675 .
P2 O13 W5 124.7(2) . .
P2 O13 W5 124.7(2) . 3_675
W5 O13 W5 90.8(3) . 3_675
P2 O13 W5 124.7(2) . 2_765
W5 O13 W5 90.8(3) . 2_765
W5 O13 W5 90.8(3) 3_675 2_765
W5 O12 W3 149.9(4) 3_675 .
N14 N3 C60 106.5(7) . .
N14 N3 Cu3 127.5(6) . .
C60 N3 Cu3 126.0(6) . .
W6 O9 W2 153.9(4) . .
W6 O15 W4 150.2(4) . 3_675
C62 N29 C55 117.5(8) . .
C62 N29 Cu3 122.9(7) . .
C55 N29 Cu3 119.6(7) . .
N10 N30 N6 107.8(8) . .
N14 N2 N11 110.8(7) . .
N14 N2 Cu2 124.3(6) . .
N11 N2 Cu2 122.5(6) . .
N15 C12 C9 120.9(9) . .
N15 C12 C60 117.0(8) . 15
C9 C12 C60 121.9(8) . 15
W5 O4 W1 152.6(4) . .
N4 C9 C12 121.3(9) . .
C11 N15 C12 117.0(9) . .
N5 C14 C17 120.4(10) . .
N5 C14 C20 113.2(9) . 16_665
C17 C14 C20 126.4(10) . 16_665
W5 O21 W5 122.3(3) 2_765 .
C15 N5 C14 116.5(9) . .
C15 N5 Cu1 131.3(8) . .
C14 N5 Cu1 112.1(7) . .
W2 O6 W4 123.1(3) . .
W1 O11 W3 121.8(3) . .
C17 N13 C16 114.2(11) . .
N2 N14 N3 107.6(7) . .
C3 C2 C1 119.9(10) . .
N30 N10 C20 105.4(8) . .
N30 N10 Cu1 138.0(7) . .
C20 N10 Cu1 113.8(6) . .
C4 C3 C2 117.9(9) . .
C4 C3 C6 120.2(9) . .
C2 C3 C6 121.8(9) . .
C60 N11 N2 104.6(7) . .
W6 O16 W6 122.3(4) . 2_765
C1 N1 C5 117.9(8) . .
C1 N1 Cu2 122.6(7) . .
C5 N1 Cu2 119.4(6) . .
C10 N4 C9 116.8(9) . .
C10 N4 Cu3 120.2(7) . .
C9 N4 Cu3 122.7(7) . .
N29 C55 C7 122.9(9) . 11_565
N1 C1 C2 121.3(9) . .
N13 C17 C14 123.8(12) . .
C5 C4 C3 119.7(10) . .
N5 C15 C16 120.2(11) . .
N29 C62 C8 122.2(10) . 11_565
C7 C6 C8 118.2(9) . .
C7 C6 C3 120.0(9) . .
C8 C6 C3 121.7(9) . .
W3 O3 Cu2 174.0(4) . 3_675
W4 O1 Cu1 137.5(4) . .
N30 N6 N12 111.5(8) . .
N30 N6 Cu3 121.7(6) . .
N12 N6 Cu3 126.0(6) . .
C20 N12 N6 102.7(8) . .
N1 C5 C4 123.2(9) . .
N12 C20 N10 112.5(9) . .
N12 C20 C14 129.6(10) . 16_665
N10 C20 C14 117.9(9) . 16_665
N4 C10 C11 122.0(10) . .
N15 C11 C10 121.7(10) . .
C6 C7 C55 119.0(10) . 12_655
C6 C8 C62 120.2(10) . 12_655
N13 C16 C15 124.7(12) . .
N11 C60 N3 110.4(8) . .
N11 C60 C12 126.9(8) . 14_455
N3 C60 C12 122.7(8) . 14_455
P2 O24 W3 126.9(3) . 2_765
P2 O24 W1 128.8(3) . 2_765
W3 O24 W1 90.6(2) 2_765 2_765
P1 O25 W4 127.9(3) . .
P1 O25 W2 126.7(3) . .
W4 O25 W2 90.4(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O22 1.717(6) .
W1 O5 1.880(7) .
W1 O11 1.886(6) .
W1 O10 1.910(6) .
W1 O4 1.952(6) .
W1 O24 2.356(6) 3_675
W2 O7 1.693(7) .
W2 O6 1.881(6) .
W2 O20 1.890(7) .
W2 O9 1.933(7) .
W2 O8 1.941(6) .
W2 O25 2.379(6) .
W3 O3 1.701(6) .
W3 O10 1.869(6) 3_675
W3 O12 1.908(6) .
W3 O20 1.912(7) .
W3 O11 1.931(6) .
W3 O24 2.337(6) 3_675
W4 O1 1.716(7) .
W4 O8 1.863(6) 2_765
W4 O15 1.910(7) 2_765
W4 O6 1.933(7) .
W4 O5 1.943(6) .
W4 O25 2.350(6) .
W5 O2 1.699(7) .
W5 O4 1.869(6) .
W5 O12 1.901(6) 2_765
W5 O21 1.913(6) 3_675
W5 O21 1.939(6) .
W5 O13 2.369(6) .
W6 O14 1.699(7) .
W6 O9 1.880(7) .
W6 O15 1.903(7) .
W6 O16 1.918(7) .
W6 O16 1.933(7) 3_675
W6 O23 2.382(6) .
Cu3 N3 1.974(7) .
Cu3 N29 1.993(8) .
Cu3 N4 2.017(8) .
Cu3 N6 2.018(8) .
Cu3 O22 2.242(6) .
Cu2 N1 2.015(7) .
Cu2 N1 2.015(7) 13_665
Cu2 N2 2.083(7) 13_665
Cu2 N2 2.083(7) .
Cu2 O3 2.219(6) 14_455
Cu2 O3 2.220(6) 2_765
P1 O25 1.540(6) 3_675
P1 O25 1.540(6) 2_765
P1 O25 1.540(6) .
P1 O23 1.560(11) .
Cu1 N10 1.952(8) 16_665
Cu1 N10 1.952(8) .
Cu1 N5 2.087(9) .
Cu1 N5 2.087(9) 16_665
Cu1 O1 2.429(7) 16_665
Cu1 O1 2.429(7) .
P2 O24 1.535(6) 2_765
P2 O24 1.535(6) .
P2 O24 1.535(6) 3_675
P2 O13 1.575(11) .
O23 W6 2.382(6) 3_675
O23 W6 2.382(6) 2_765
O10 W3 1.869(6) 2_765
O8 W4 1.863(6) 3_675
O13 W5 2.369(6) 3_675
O13 W5 2.369(6) 2_765
O12 W5 1.901(6) 3_675
N3 N14 1.338(10) .
N3 C60 1.346(11) .
O15 W4 1.910(7) 3_675
N29 C62 1.328(13) .
N29 C55 1.358(13) .
N30 N10 1.315(11) .
N30 N6 1.320(11) .
N2 N14 1.304(10) .
N2 N11 1.353(11) .
C12 N15 1.344(12) .
C12 C9 1.388(13) .
C12 C60 1.443(13) 15
C9 N4 1.353(12) .
N15 C11 1.321(13) .
C14 N5 1.354(12) .
C14 C17 1.378(16) .
C14 C20 1.462(14) 16_665
O21 W5 1.913(6) 2_765
N5 C15 1.330(13) .
N13 C17 1.318(14) .
N13 C16 1.319(17) .
C2 C3 1.380(14) .
C2 C1 1.405(13) .
N10 C20 1.345(13) .
C3 C4 1.380(14) .
C3 C6 1.513(13) .
N11 C60 1.321(12) .
O16 W6 1.933(7) 2_765
N1 C1 1.332(12) .
N1 C5 1.358(12) .
N4 C10 1.311(13) .
C55 C7 1.381(14) 11_565
C4 C5 1.359(14) .
C15 C16 1.377(18) .
C62 C8 1.380(14) 11_565
C6 C7 1.371(15) .
C6 C8 1.379(15) .
O3 Cu2 2.220(6) 3_675
N6 N12 1.341(11) .
N12 C20 1.318(13) .
C20 C14 1.462(14) 16_665
C10 C11 1.395(15) .
C7 C55 1.381(14) 12_655
C8 C62 1.380(14) 12_655
C60 C12 1.443(13) 14_455
O24 W3 2.337(6) 2_765
O24 W1 2.356(6) 2_765
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 454 103 ' '
2 0.000 0.000 0.500 57 4 ' '
3 -0.017 0.796 0.413 33 0 ' '
4 0.017 0.204 0.587 33 2 ' '
5 0.050 0.236 0.406 11 0 ' '
6 0.130 0.480 0.254 33 1 ' '
7 0.333 0.667 0.667 458 102 ' '
8 0.097 0.481 0.073 11 0 ' '
9 0.146 0.683 0.080 33 -1 ' '
10 0.204 0.187 0.413 33 0 ' '
11 0.147 0.717 0.261 12 -2 ' '
12 0.187 0.983 0.587 33 2 ' '
13 0.186 0.950 0.406 12 0 ' '
14 0.236 0.186 0.594 11 -1 ' '
15 0.333 0.667 0.167 55 3 ' '
16 0.317 0.463 0.080 33 -1 ' '
17 0.350 0.870 0.254 33 2 ' '
18 0.283 0.430 0.261 12 -2 ' '
19 0.383 0.903 0.073 11 0 ' '
20 0.463 0.146 0.920 33 1 ' '
21 0.667 0.333 0.333 458 102 ' '
22 0.430 0.147 0.739 12 0 ' '
23 0.537 0.854 0.080 33 0 ' '
24 0.480 0.350 0.746 33 0 ' '
25 0.481 0.384 0.927 11 -2 ' '
26 0.520 0.650 0.254 33 2 ' '
27 0.519 0.616 0.073 11 0 ' '
28 0.570 0.853 0.261 11 -1 ' '
29 0.667 0.333 0.833 55 3 ' '
30 0.650 0.130 0.746 33 0 ' '
31 0.683 0.537 0.920 33 2 ' '
32 0.616 0.097 0.927 11 -1 ' '
33 0.717 0.570 0.739 12 0 ' '
34 0.796 0.813 0.587 33 1 ' '
35 0.764 0.814 0.406 11 0 ' '
36 0.813 0.017 0.413 33 0 ' '
37 0.870 0.520 0.746 33 0 ' '
38 0.814 0.050 0.594 12 -2 ' '
39 0.853 0.316 0.920 33 2 ' '
40 0.853 0.283 0.739 12 0 ' '
41 0.903 0.519 0.927 11 -1 ' '
42 0.950 0.764 0.594 11 -2 ' '
