#------------------------------------------------------------------------------
#$Date: 2024-10-06 11:11:09 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295276 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/69/7716987.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_7716987
loop_
_publ_author_name
'Orozco, José C'
'Shuaib, Damola T.'
'Swenson, LaSalle'
'Chen, Ying-Pin'
'Chen, Yu-Sheng'
'Khan, M. Ishaque'
_publ_section_title
;
 Encapsulation of the vanadium substituted Keggin polyoxometalates
 [α-PVW₁₁O₄₀]⁴⁻ and
 [α-PV₂W₁₀O₄₀]⁵⁻ in
 HKUST-1.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15913
_journal_page_last               15919
_journal_paper_doi               10.1039/d4dt01705f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'(C72H24Cu12O48) (O40 P V2 W10)5- 12*(H2O)@Cu 9*(H2O) 2*(C4 H12 N+) 3*(H3O+) 2*(O)'
_chemical_formula_sum            'C80 H99 Cu12 N2 O114 P V2 W10'
_chemical_formula_weight         5646.44
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-15 deposited with the CCDC.	2024-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.2682(12)
_cell_length_b                   26.2682(12)
_cell_length_c                   26.2682(12)
_cell_measurement_reflns_used    7408
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      12.592
_cell_measurement_theta_min      2.208
_cell_volume                     18125.5(14)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'huber 3-circle'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.1194
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            87447
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        13.896
_diffrn_reflns_theta_max         13.896
_diffrn_reflns_theta_min         0.901
_diffrn_source                   'synchrotron at Advanced Photo Source'
_exptl_absorpt_coefficient_mu    1.895
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_correction_T_min  0.6447
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             10616
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.189
_refine_diff_density_min         -1.651
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         812
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1189P)²+254.9259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.1911
_reflns_Friedel_coverage         0.000
_reflns_number_gt                674
_reflns_number_total             812
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01705f2.cif
_cod_data_source_block           w10_a8
_cod_depositor_comments
'Adding full bibliography for 7716986--7716987.cif.'
_cod_original_cell_volume        18126(2)
_cod_database_code               7716987
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.911
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.40438(2) 0.500000 0.40438(2) 0.0679(5) Uani 0.8333 4 d S T P . .
V1 V 0.40438(2) 0.500000 0.40438(2) 0.0679(5) Uani 0.1667 4 d S T P . .
Cu1 Cu 0.21451(6) 0.500000 0.28549(6) 0.0643(7) Uani 1 4 d S T P . .
P1 P 0.500000 0.500000 0.500000 0.056(3) Uani 1 48 d S T P . .
O1 O 0.2560(3) 0.4476(3) 0.3177(3) 0.0785(18) Uani 1 1 d . . . . .
O3 O 0.4497(4) 0.5503(4) 0.3793(5) 0.107(4) Uani 1 2 d S T P . .
O2 O 0.3592(4) 0.500000 0.3592(4) 0.100(5) Uani 1 4 d S T P . .
C1 C 0.2976(4) 0.4297(6) 0.2976(4) 0.077(4) Uani 1 2 d S T P . .
C2 C 0.3216(4) 0.3890(5) 0.3216(4) 0.073(3) Uani 1 2 d S T P . .
C3 C 0.3667(4) 0.3667(4) 0.2995(6) 0.075(3) Uani 1 2 d S T P . .
H3 H 0.381799 0.381801 0.270265 0.090 Uiso 1 2 calc R U P . .
O4 O 0.4655(7) 0.5345(7) 0.4655(7) 0.080(9) Uani 0.5 6 d S T P . .
N1S N 0.250000 0.250000 0.250000 0.14(3) Uani 1 24 d DS T P . .
C1S C 0.2169(2) 0.2169(2) 0.2169(2) 0.25(4) Uani 1 6 d DS T P . .
H1SA H 0.238458 0.195379 0.195379 0.380 Uiso 0.1667 1 calc R U P A -1
H1SB H 0.195379 0.195379 0.238458 0.380 Uiso 0.1667 1 calc R U P A -1
H1SC H 0.195379 0.238458 0.195379 0.380 Uiso 0.1667 1 calc R U P A -1
O1W O 0.1467(11) 0.500000 0.3315(11) 0.130(16) Uani 0.5 2 d S T P . .
H1WA H 0.144234 0.479730 0.356634 0.156 Uiso 0.25 1 d R U P B -1
H1WB H 0.122464 0.520270 0.324664 0.156 Uiso 0.25 1 d R U P B -1
O2W O 0.2541(10) 0.500000 0.4247(10) 0.125(9) Uani 0.375 2 d S T P C 1
H H 0.255608 0.528970 0.439003 0.187 Uiso 0.1875 1 d R U P C -1
HA H 0.281598 0.500000 0.407853 0.187 Uiso 0.1875 1 d R U P C -1
O2U O 0.2541(10) 0.500000 0.4247(10) 0.125(9) Uani 0.125 2 d DS T P D 2
H2UA H 0.274(14) 0.529(9) 0.434(10) 0.187 Uiso 0.0625 1 d D U P E 2
H2UB H 0.253(18) 0.500000 0.388(2) 0.187 Uiso 0.125 2 d DS U P F 2
H2UC H 0.274(14) 0.471(9) 0.434(10) 0.187 Uiso 0.0625 1 d D U P G 2
O3W O 0.176(2) 0.500000 0.500000 0.12(2) Uani 0.3334 8 d S TU P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0011 0.0005 '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'
Cu Cu 0.1857 0.4707 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0015 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0013 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0229 0.0309 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.1100 0.1867 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -1.1497 2.7769 '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
O2 W1 O3 101.5(4) . 6_566 ?
O2 W1 O3 101.5(4) . 99_565 ?
O3 W1 O3 157.0(9) 6_566 99_565 ?
O2 W1 O3 101.5(4) . 103_556 ?
O3 W1 O3 88.2(7) 6_566 103_556 ?
O3 W1 O3 87.2(7) 99_565 103_556 ?
O2 W1 O3 101.5(4) . . ?
O3 W1 O3 87.2(7) 6_566 . ?
O3 W1 O3 88.2(7) 99_565 . ?
O3 W1 O3 157.0(9) 103_556 . ?
O2 W1 O4 158.3(6) . 99_565 ?
O3 W1 O4 94.2(6) 6_566 99_565 ?
O3 W1 O4 63.7(5) 99_565 99_565 ?
O3 W1 O4 63.7(5) 103_556 99_565 ?
O3 W1 O4 94.2(6) . 99_565 ?
O2 W1 O4 158.3(6) . . ?
O3 W1 O4 63.7(5) 6_566 . ?
O3 W1 O4 94.2(6) 99_565 . ?
O3 W1 O4 94.2(6) 103_556 . ?
O3 W1 O4 63.7(5) . . ?
O4 W1 O4 43.5(12) 99_565 . ?
O1 Cu1 O1 89.9(4) . 99_565 ?
O1 Cu1 O1 89.2(4) . 166 ?
O1 Cu1 O1 169.8(4) 99_565 166 ?
O1 Cu1 O1 169.8(4) . 72_565 ?
O1 Cu1 O1 89.2(4) 99_565 72_565 ?
O1 Cu1 O1 89.9(4) 166 72_565 ?
O1 Cu1 O1W 102.7(7) . . ?
O1 Cu1 O1W 102.7(7) 99_565 . ?
O1 Cu1 O1W 87.4(7) 166 . ?
O1 Cu1 O1W 87.4(7) 72_565 . ?
O1 Cu1 O1W 87.4(7) . 166 ?
O1 Cu1 O1W 87.4(7) 99_565 166 ?
O1 Cu1 O1W 102.7(7) 166 166 ?
O1 Cu1 O1W 102.7(7) 72_565 166 ?
O1W Cu1 O1W 21.7(18) . 166 ?
O1 Cu1 Cu1 84.9(2) . 145_565 ?
O1 Cu1 Cu1 84.9(2) 99_565 145_565 ?
O1 Cu1 Cu1 84.9(2) 166 145_565 ?
O1 Cu1 Cu1 84.9(2) 72_565 145_565 ?
O1W Cu1 Cu1 169.2(9) . 145_565 ?
O1W Cu1 Cu1 169.2(9) 166 145_565 ?
O4 P1 O4 70.529(10) . 99_565 ?
O4 P1 O4 109.471(10) . 3_656 ?
O4 P1 O4 180(2) 99_565 3_656 ?
O4 P1 O4 70.529(3) . 100_655 ?
O4 P1 O4 109.471(4) 99_565 100_655 ?
O4 P1 O4 70.529(2) 3_656 100_655 ?
O4 P1 O4 70.529(5) . 98_556 ?
O4 P1 O4 109.471(1) 99_565 98_556 ?
O4 P1 O4 70.529(2) 3_656 98_556 ?
O4 P1 O4 109.471(6) 100_655 98_556 ?
O4 P1 O4 109.471(3) . 2_665 ?
O4 P1 O4 70.529(1) 99_565 2_665 ?
O4 P1 O4 109.471(11) 3_656 2_665 ?
O4 P1 O4 70.529(1) 100_655 2_665 ?
O4 P1 O4 180.0(11) 98_556 2_665 ?
O4 P1 O4 180.0(11) . 97_666 ?
O4 P1 O4 109.471(1) 99_565 97_666 ?
O4 P1 O4 70.5 3_656 97_666 ?
O4 P1 O4 109.471(11) 100_655 97_666 ?
O4 P1 O4 109.471(2) 98_556 97_666 ?
O4 P1 O4 70.529(3) 2_665 97_666 ?
O4 P1 O4 109.471(1) . 4_566 ?
O4 P1 O4 70.529(11) 99_565 4_566 ?
O4 P1 O4 109.471(1) 3_656 4_566 ?
O4 P1 O4 180.0(11) 100_655 4_566 ?
O4 P1 O4 70.529(10) 98_556 4_566 ?
O4 P1 O4 109.471(2) 2_665 4_566 ?
O4 P1 O4 70.529(8) 97_666 4_566 ?
C1 O1 Cu1 123.3(7) . . ?
W1 O3 W1 139.0(8) 106_565 . ?
O1 C1 O1 123.4(13) 120 . ?
O1 C1 C2 118.3(6) 120 . ?
O1 C1 C2 118.3(6) . . ?
C1 C2 C3 120.0(8) . . ?
C1 C2 C3 120.0(8) . 5 ?
C3 C2 C3 119.9(15) . 5 ?
C2 C3 C2 120.1(15) . 9 ?
C2 C3 H3 119.9 . . ?
C2 C3 H3 119.9 9 . ?
P1 O4 O4 54.738(3) . 100_655 ?
P1 O4 O4 54.738(3) . 99_565 ?
O4 O4 O4 90.004(4) 100_655 99_565 ?
P1 O4 O4 54.738(4) . 98_556 ?
O4 O4 O4 90.004(4) 100_655 98_556 ?
O4 O4 O4 90.004(3) 99_565 98_556 ?
P1 O4 W1 123.0(6) . 106_565 ?
O4 O4 W1 68.3(6) 100_655 106_565 ?
O4 O4 W1 131.1(2) 99_565 106_565 ?
O4 O4 W1 131.1(2) 98_556 106_565 ?
P1 O4 W1 123.0(6) . 6_566 ?
O4 O4 W1 131.1(2) 100_655 6_566 ?
O4 O4 W1 131.1(2) 99_565 6_566 ?
O4 O4 W1 68.3(6) 98_556 6_566 ?
W1 O4 W1 93.2(9) 106_565 6_566 ?
P1 O4 W1 123.0(6) . . ?
O4 O4 W1 131.1(2) 100_655 . ?
O4 O4 W1 68.3(6) 99_565 . ?
O4 O4 W1 131.1(2) 98_556 . ?
W1 O4 W1 93.2(9) 106_565 . ?
W1 O4 W1 93.2(9) 6_566 . ?
C1S N1S C1S 109.471(1) . 28 ?
C1S N1S C1S 109.471(1) . 74 ?
C1S N1S C1S 109.471(3) 28 74 ?
C1S N1S C1S 109.471(1) . 51 ?
C1S N1S C1S 109.5 28 51 ?
C1S N1S C1S 109.471(3) 74 51 ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O1W O1W Cu1 79.2(9) 166 . ?
O1W O1W H1WA 60.3 166 . ?
Cu1 O1W H1WA 119.9 . . ?
O1W O1W H1WB 132.8 166 . ?
Cu1 O1W H1WB 120.1 . . ?
H1WA O1W H1WB 119.9 . . ?
H2UA O2U H2UB 105(7) . . ?
H2UA O2U H2UC 105(7) . . ?
H2UB O2U H2UC 105(7) . . ?
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
W1 O2 1.679(14) . ?
W1 O3 1.896(5) 6_566 ?
W1 O3 1.896(5) 99_565 ?
W1 O3 1.896(5) 103_556 ?
W1 O3 1.896(5) . ?
W1 O4 2.445(17) 99_565 ?
W1 O4 2.445(17) . ?
Cu1 O1 1.950(7) . ?
Cu1 O1 1.950(7) 99_565 ?
Cu1 O1 1.950(7) 166 ?
Cu1 O1 1.950(7) 72_565 ?
Cu1 O1W 2.15(2) . ?
Cu1 O1W 2.15(2) 166 ?
Cu1 Cu1 2.637(4) 145_565 ?
P1 O4 1.57(3) . ?
P1 O4 1.57(3) 99_565 ?
P1 O4 1.57(3) 3_656 ?
P1 O4 1.57(3) 100_655 ?
P1 O4 1.57(3) 98_556 ?
P1 O4 1.57(3) 2_665 ?
P1 O4 1.57(3) 97_666 ?
P1 O4 1.57(3) 4_566 ?
O1 C1 1.301(10) . ?
C1 C2 1.39(2) . ?
C2 C3 1.443(9) . ?
C2 C3 1.443(9) 5 ?
C3 H3 0.9500 . ?
O4 O4 1.81(4) 100_655 ?
O4 O4 1.81(4) 99_565 ?
O4 O4 1.81(4) 98_556 ?
N1S C1S 1.505(10) . ?
N1S C1S 1.505(10) 28 ?
N1S C1S 1.505(10) 74 ?
N1S C1S 1.505(10) 51 ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
O1W O1W 0.81(7) 166 ?
O1W H1WA 0.8510 . ?
O1W H1WB 0.8491 . ?
O2U H2UA 0.96(5) . ?
O2U H2UB 0.96(5) . ?
O2U H2UC 0.96(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 W1 O3 W1 156.0(10) . . . 106_565 ?
O3 W1 O3 W1 54.8(14) 6_566 . . 106_565 ?
O3 W1 O3 W1 -102.6(9) 99_565 . . 106_565 ?
O3 W1 O3 W1 -24.0(10) 103_556 . . 106_565 ?
O4 W1 O3 W1 -39.2(11) 99_565 . . 106_565 ?
O4 W1 O3 W1 -7.1(10) . . . 106_565 ?
Cu1 O1 C1 O1 5(2) . . . 120 ?
Cu1 O1 C1 C2 -174.0(10) . . . . ?
O1 C1 C2 C3 -2(2) 120 . . . ?
O1 C1 C2 C3 177.5(13) . . . . ?
O1 C1 C2 C3 -177.5(13) 120 . . 5 ?
O1 C1 C2 C3 2(2) . . . 5 ?
C1 C2 C3 C2 -174.3(10) . . . 9 ?
C3 C2 C3 C2 2(3) 5 . . 9 ?
O4 P1 O4 O4 -120.000(3) 99_565 . . 100_655 ?
O4 P1 O4 O4 60.000(1) 3_656 . . 100_655 ?
O4 P1 O4 O4 120.000(1) 98_556 . . 100_655 ?
O4 P1 O4 O4 -60.000(1) 2_665 . . 100_655 ?
O4 P1 O4 O4 180.000(3) 4_566 . . 100_655 ?
O4 P1 O4 O4 180.000(5) 3_656 . . 99_565 ?
O4 P1 O4 O4 120.000(2) 100_655 . . 99_565 ?
O4 P1 O4 O4 -120.000(3) 98_556 . . 99_565 ?
O4 P1 O4 O4 60.000(3) 2_665 . . 99_565 ?
O4 P1 O4 O4 -60.000(2) 4_566 . . 99_565 ?
O4 P1 O4 O4 120.000(1) 99_565 . . 98_556 ?
O4 P1 O4 O4 -60.000(0) 3_656 . . 98_556 ?
O4 P1 O4 O4 -120.000(3) 100_655 . . 98_556 ?
O4 P1 O4 O4 180.000(2) 2_665 . . 98_556 ?
O4 P1 O4 O4 60.000(3) 4_566 . . 98_556 ?
O4 P1 O4 W1 -120.000(0) 99_565 . . 106_565 ?
O4 P1 O4 W1 60.0 3_656 . . 106_565 ?
O4 P1 O4 W1 0.000(1) 100_655 . . 106_565 ?
O4 P1 O4 W1 120.000(1) 98_556 . . 106_565 ?
O4 P1 O4 W1 -60.000(1) 2_665 . . 106_565 ?
O4 P1 O4 W1 180.0 4_566 . . 106_565 ?
O4 P1 O4 W1 120.000(3) 99_565 . . 6_566 ?
O4 P1 O4 W1 -60.000(3) 3_656 . . 6_566 ?
O4 P1 O4 W1 -120.000(1) 100_655 . . 6_566 ?
O4 P1 O4 W1 0.000(1) 98_556 . . 6_566 ?
O4 P1 O4 W1 180.000(0) 2_665 . . 6_566 ?
O4 P1 O4 W1 60.000(1) 4_566 . . 6_566 ?
O4 P1 O4 W1 0.000(1) 99_565 . . . ?
O4 P1 O4 W1 180.000(0) 3_656 . . . ?
O4 P1 O4 W1 120.000(0) 100_655 . . . ?
O4 P1 O4 W1 -120.000(3) 98_556 . . . ?
O4 P1 O4 W1 60.000(4) 2_665 . . . ?
O4 P1 O4 W1 -60.000(0) 4_566 . . . ?
