#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:11:13 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 265958 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/24/7242410.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_7242410
loop_
_publ_author_name
'Zhang, Rong-Tao'
'Xiao, Hui-Ping'
'Li, Zhong'
'Wang, Min'
'Xie, Yu-Feng'
'Ye, Yi-Da'
'Li, Xin-Xiong'
'Zheng, Shou-Tian'
_publ_section_title
;
 Two highly stable inorganic--organic hybrid 3D frameworks based on Cu--Ln
 incorporated polyoxometalates for selective dye removal and proton
 conduction
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2973
_journal_page_last               2981
_journal_paper_doi               10.1039/D1CE00218J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C60 H120 Cu2 N12 Nd2 O112 P2 W22'
_chemical_formula_weight         7323.87
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-03-11 deposited with the CCDC.	2021-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.912(4)
_cell_length_b                   19.180(2)
_cell_length_c                   22.158(3)
_cell_measurement_reflns_used    57683
_cell_measurement_temperature    175(2)
_cell_measurement_theta_max      25.0385
_cell_measurement_theta_min      2.1935
_cell_volume                     15687(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      175(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruke duo apx2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55001
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.100
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_min         1.509
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    17.095
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4963
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    3.101
_exptl_crystal_density_meas      ?
_exptl_crystal_description       flake
_exptl_crystal_F_000             13184
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         3.338
_refine_diff_density_min         -1.502
_refine_diff_density_rms         0.315
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         13902
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0400
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0389P)²+477.8199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10923
_reflns_number_total             13902
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00218j2.cif
_cod_data_source_block           1_sq_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7242409--7242410.cif.
;
_cod_database_code               7242410
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
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 0.72684(2) -0.45996(3) -0.08849(2) 0.01375(12) Uani 1 1 d . . . . .
W2 W 0.69182(2) -0.58002(3) -0.18723(2) 0.01395(13) Uani 1 1 d . . . . .
W3 W 0.59329(2) -0.61778(3) -0.18822(2) 0.01624(13) Uani 1 1 d . . . . .
W4 W 0.59278(2) -0.58204(3) 0.03872(2) 0.01511(13) Uani 1 1 d . . . . .
W5 W 0.68483(2) -0.55482(3) 0.03791(2) 0.01459(13) Uani 1 1 d . . . . .
W6 W 0.57848(2) -0.44353(3) -0.21018(2) 0.01721(13) Uani 1 1 d . . . . .
W7 W 0.67600(2) -0.40553(3) -0.20729(2) 0.01616(13) Uani 1 1 d . . . . .
W8 W 0.66358(2) -0.36532(3) 0.01784(2) 0.01526(13) Uani 1 1 d . . . . .
W9 W 0.53739(2) -0.52597(3) -0.08915(3) 0.01674(13) Uani 1 1 d . . . . .
W10 W 0.64934(2) -0.67507(3) -0.05801(2) 0.01419(13) Uani 1 1 d . . . . .
W11 W 0.61332(2) -0.31208(3) -0.09997(3) 0.01825(13) Uani 1 1 d . . . . .
Nd1 Nd 0.55894(2) -0.37832(4) 0.03966(4) 0.02085(18) Uani 1 1 d . . . . .
Cu1 Cu 0.750000 -0.250000 0.07302(9) 0.0157(5) Uani 1 2 d S T P . .
Cu2 Cu 0.750000 0.250000 -0.23548(9) 0.0150(5) Uani 1 2 d S T P . .
P1 P 0.63199(9) -0.49130(16) -0.08516(14) 0.0094(7) Uani 1 1 d . . . . .
O1 O 0.6403(3) -0.5802(5) 0.0763(4) 0.018(2) Uani 1 1 d . . . . .
O2 O 0.5840(2) -0.4926(4) 0.0525(4) 0.015(2) Uani 1 1 d . . . . .
O3 O 0.6731(3) -0.4592(5) 0.0471(4) 0.018(2) Uani 1 1 d . . . . .
O4 O 0.6915(2) -0.4976(4) -0.2358(4) 0.016(2) Uani 1 1 d . . . . .
O5 O 0.6135(3) -0.6648(4) -0.1217(4) 0.016(2) Uani 1 1 d . . . . .
O6 O 0.5604(3) -0.5840(5) -0.0307(4) 0.015(2) Uani 1 1 d . . . . .
O7 O 0.6128(3) -0.6705(5) -0.0012(4) 0.019(2) Uani 1 1 d . . . . .
O8 O 0.7160(3) -0.5269(5) -0.0257(4) 0.017(2) Uani 1 1 d . . . . .
O9 O 0.7302(2) -0.5396(4) -0.1424(4) 0.0118(19) Uani 1 1 d . U . . .
O10 O 0.6536(3) -0.3452(4) -0.1538(4) 0.019(2) Uani 1 1 d . . . . .
O11 O 0.7197(3) -0.4069(4) -0.1616(4) 0.017(2) Uani 1 1 d . . . . .
O12 O 0.5834(3) -0.6833(5) -0.2375(4) 0.024(2) Uani 1 1 d . . . . .
O13 O 0.6836(2) -0.6459(4) 0.0012(4) 0.015(2) Uani 1 1 d . . . . .
O14 O 0.6425(2) -0.5958(4) -0.2082(4) 0.015(2) Uani 1 1 d . . . . .
O15 O 0.7019(3) -0.3955(5) -0.0434(4) 0.017(2) Uani 1 1 d . . . . .
O16 O 0.5670(3) -0.6246(5) 0.0918(4) 0.023(2) Uani 1 1 d . . . . .
O17 O 0.6222(3) -0.3581(5) 0.0576(4) 0.021(2) Uani 1 1 d . . . . .
O18 O 0.5798(3) -0.5381(5) -0.2385(4) 0.022(2) Uani 1 1 d . . . . .
O19 O 0.6265(2) -0.4212(4) -0.0545(4) 0.014(2) Uani 1 1 d . . . . .
O20 O 0.5422(3) -0.4502(5) -0.0458(4) 0.022(2) Uani 1 1 d . . . . .
O21 O 0.4924(3) -0.5486(5) -0.0816(4) 0.025(2) Uani 1 1 d . . . . .
O22 O 0.6274(3) -0.4353(5) -0.2313(4) 0.018(2) Uani 1 1 d . . . . .
O23 O 0.5993(2) -0.5106(4) -0.1244(4) 0.013(2) Uani 1 1 d . . . . .
O24 O 0.6659(2) -0.4891(4) -0.1260(4) 0.0105(19) Uani 1 1 d . . . . .
O25 O 0.5498(3) -0.6062(4) -0.1473(4) 0.016(2) Uani 1 1 d . . . . .
O26 O 0.6811(2) -0.6364(4) -0.1187(4) 0.015(2) Uani 1 1 d . . . . .
O27 O 0.6370(2) -0.5500(4) -0.0374(4) 0.014(2) Uani 1 1 d . . . . .
O28 O 0.6877(3) -0.3536(5) -0.2660(4) 0.024(2) Uani 1 1 d . . . . .
O29 O 0.5360(3) -0.4734(5) -0.1644(4) 0.021(2) Uani 1 1 d . . . . .
O30 O 0.7148(3) -0.5673(5) 0.0953(4) 0.022(2) Uani 1 1 d . . . . .
O31 O 0.6507(3) -0.2970(5) -0.0420(4) 0.020(2) Uani 1 1 d . . . . .
O32 O 0.6584(3) -0.7624(5) -0.0623(4) 0.020(2) Uani 1 1 d . . . . .
O33 O 0.7147(2) -0.6379(5) -0.2326(4) 0.017(2) Uani 1 1 d . . . . .
O34 O 0.7714(3) -0.4443(5) -0.0750(4) 0.022(2) Uani 1 1 d . . . . .
O35 O 0.5774(3) -0.3121(5) -0.0466(4) 0.019(2) Uani 1 1 d . . . . .
O36 O 0.5849(3) -0.3690(5) -0.1568(4) 0.020(2) Uani 1 1 d . . . . .
O37 O 0.6098(3) -0.2305(5) -0.1313(5) 0.029(3) Uani 1 1 d . . . . .
O38 O 0.5012(3) -0.3240(6) 0.0049(7) 0.053(4) Uani 1 1 d . . . . .
O39 O 0.5638(4) -0.3709(7) 0.1500(5) 0.057(4) Uani 1 1 d . . . . .
O40 O 0.5611(4) -0.2498(6) 0.0692(6) 0.055(4) Uani 1 1 d . . . . .
O41 O 0.5566(3) -0.4034(5) -0.2700(4) 0.023(2) Uani 1 1 d . . . . .
O42 O 0.6933(2) -0.3179(5) 0.0622(4) 0.017(2) Uani 1 1 d . . . . .
C1 C 0.7407(4) 0.1900(7) -0.0513(5) 0.018(3) Uani 1 1 d . . . . .
H1A H 0.734417 0.147857 -0.030397 0.021 Uiso 1 1 d R U . . .
C2 C 0.750000 -0.250000 -0.1437(8) 0.017(4) Uani 1 2 d S T P . .
C4 C 0.6362(6) 0.0418(10) 0.1412(7) 0.059(7) Uani 1 1 d . . . . .
H4A H 0.638077 0.013156 0.176609 0.071 Uiso 1 1 d R U . . .
C5 C 0.5565(5) 0.0235(10) -0.2997(7) 0.038(4) Uani 1 1 d . . . . .
H5A H 0.552567 -0.021013 -0.318402 0.045 Uiso 1 1 d R U . . .
C6 C 0.750000 -0.250000 -0.2094(8) 0.013(4) Uani 1 2 d S T P . .
C7 C 0.6548(5) 0.0229(9) 0.0895(8) 0.040(5) Uani 1 1 d . . . . .
C8 C 0.6626(4) 0.1149(8) -0.2842(7) 0.029(4) Uani 1 1 d . . . . .
H8A H 0.659139 0.077711 -0.312651 0.034 Uiso 1 1 d R U . . .
C9 C 0.6405(4) 0.1920(7) -0.2087(6) 0.020(3) Uani 1 1 d . . . . .
H9A H 0.621274 0.208388 -0.183122 0.024 Uiso 1 1 d R U . . .
C10 C 0.5663(5) 0.1519(10) -0.2492(9) 0.049(5) Uani 1 1 d . . . . .
H10A H 0.569429 0.196961 -0.231037 0.059 Uiso 1 1 d R U . . .
C11 C 0.7217(4) -0.2256(6) -0.0491(6) 0.014(3) Uani 1 1 d . U . . .
H11A H 0.701430 -0.207226 -0.027021 0.017 Uiso 1 1 d R U . . .
C14 C 0.7203(4) -0.2247(6) -0.1120(6) 0.015(3) Uani 1 1 d . U . . .
H14A H 0.699302 -0.207674 -0.133044 0.018 Uiso 1 1 d R U . . .
C15 C 0.7406(4) 0.1921(7) -0.1133(6) 0.014(3) Uani 1 1 d . . . . .
H15A H 0.733624 0.151085 -0.135259 0.017 Uiso 1 1 d R U . . .
C16 C 0.6746(4) 0.2193(7) -0.2050(6) 0.016(3) Uani 1 1 d . . . . .
H16A H 0.678676 0.256474 -0.176859 0.019 Uiso 1 1 d R U . . .
C17 C 0.6337(4) 0.1390(7) -0.2514(7) 0.021(3) Uani 1 1 d . . . . .
C18 C 0.7326(4) -0.1991(7) -0.2435(6) 0.020(3) Uani 1 1 d . . . . .
H18A H 0.720381 -0.161959 -0.222868 0.024 Uiso 1 1 d R U . . .
C19 C 0.6958(4) 0.1443(7) -0.2757(6) 0.021(3) Uani 1 1 d . . . . .
H19A H 0.715721 0.126304 -0.298672 0.026 Uiso 1 1 d R U . . .
C20 C 0.6771(5) -0.0412(7) 0.0874(6) 0.025(4) Uani 1 1 d . . . . .
C21 C 0.6852(4) -0.1653(8) 0.0985(7) 0.029(4) Uani 1 1 d . . . . .
H21A H 0.675273 -0.209849 0.109297 0.035 Uiso 1 1 d R U . . .
C22 C 0.750000 0.250000 0.0488(8) 0.017(4) Uani 1 2 d S TU P . .
C23 C 0.6635(5) -0.1058(8) 0.1039(7) 0.032(4) Uani 1 1 d . . . . .
H23A H 0.639287 -0.109314 0.119288 0.039 Uiso 1 1 d R U . . .
C24 C 0.5910(5) 0.0461(9) -0.2854(7) 0.031(4) Uani 1 1 d . . . . .
H24A H 0.611356 0.016047 -0.292347 0.037 Uiso 1 1 d R U . . .
C25 C 0.5966(4) 0.1103(7) -0.2597(7) 0.023(3) Uani 1 1 d . . . . .
C26 C 0.7318(5) -0.0991(8) 0.0625(7) 0.033(4) Uani 1 1 d . . . . .
H26A H 0.756537 -0.096544 0.049052 0.039 Uiso 1 1 d R U . . .
C27 C 0.7121(4) -0.0384(7) 0.0658(7) 0.029(4) Uani 1 1 d . . . . .
H27A H 0.722269 0.005289 0.053099 0.034 Uiso 1 1 d R U . . .
C28 C 0.750000 0.250000 -0.0187(8) 0.017(4) Uani 1 2 d S TU P . .
C29 C 0.6313(5) 0.1244(10) 0.0417(9) 0.047(5) Uani 1 1 d . . . . .
H29A H 0.627966 0.152868 0.006517 0.056 Uiso 1 1 d R U . . .
C30 C 0.6533(5) 0.0690(9) 0.0407(7) 0.039(4) Uani 1 1 d . . . . .
H30A H 0.669045 0.060984 0.006894 0.047 Uiso 1 1 d R U . . .
C31 C 0.5326(5) 0.1291(9) -0.2634(10) 0.053(6) Uani 1 1 d . . . . .
H31A H 0.511797 0.158028 -0.256252 0.063 Uiso 1 1 d R U . . .
C32 C 0.6133(7) 0.0993(12) 0.1399(10) 0.065(6) Uani 1 1 d . U . . .
H32A H 0.599692 0.111302 0.175382 0.078 Uiso 1 1 d R U . . .
N1 N 0.5279(4) 0.0644(8) -0.2887(6) 0.038(4) Uani 1 1 d . . . . .
N2 N 0.750000 0.250000 -0.1441(7) 0.015(4) Uani 1 2 d S T P . .
N4 N 0.7027(3) 0.1982(6) -0.2375(5) 0.017(3) Uani 1 1 d . . . . .
N5 N 0.750000 -0.250000 -0.0175(6) 0.013(3) Uani 1 2 d S T P . .
N6 N 0.7189(3) -0.1617(6) 0.0778(5) 0.021(3) Uani 1 1 d . . . . .
N8 N 0.6125(5) 0.1399(8) 0.0926(8) 0.055(5) Uani 1 1 d . . . . .
O1W O 0.5956(5) -0.2063(9) 0.1672(8) 0.094(6) Uani 1 1 d . . . . .
O2W O 0.5102(5) -0.3175(10) -0.1267(7) 0.087(5) Uani 1 1 d . . . . .
O3W O 0.5612(5) 0.2325(10) 0.1112(9) 0.102(6) Uani 1 1 d . U . . .
O4W O 0.7621(6) -0.4831(11) -0.2974(10) 0.075(6) Uiso 0.75 1 d . . P . .
O5W O 0.7751(12) -0.481(2) -0.261(2) 0.029(10) Uiso 0.25 1 d . . P . .
C3 C 0.7321(4) -0.2006(7) -0.3062(6) 0.020(3) Uani 1 1 d . . . . .
H3A H 0.719033 -0.165743 -0.328424 0.023 Uiso 1 1 d R U . . .
N7 N 0.750000 -0.250000 -0.3362(7) 0.018(4) Uani 1 2 d S T P . .
C12 C 0.7226(4) 0.2162(8) 0.0796(6) 0.025(4) Uani 1 1 d . . . . .
H12A H 0.703440 0.193058 0.058250 0.030 Uiso 1 1 d R U . . .
C13 C 0.7241(4) 0.2172(7) 0.1423(6) 0.020(3) Uani 1 1 d . . . . .
H13A H 0.705676 0.193080 0.164482 0.024 Uiso 1 1 d R U . . .
N3 N 0.750000 0.250000 0.1729(6) 0.015(3) Uani 1 2 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 0.0033 0.0016 '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'
Nd Nd -0.1943 3.0179 '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'
H H 0.0000 0.0000 '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
O34 W1 O15 105.6(4) . . ?
O34 W1 O11 100.7(4) . . ?
O15 W1 O11 91.9(4) . . ?
O34 W1 O8 101.0(4) . . ?
O15 W1 O8 87.3(4) . . ?
O11 W1 O8 157.7(4) . . ?
O34 W1 O9 100.7(4) . . ?
O15 W1 O9 153.7(4) . . ?
O11 W1 O9 84.7(4) . . ?
O8 W1 O9 86.2(3) . . ?
O34 W1 O24 169.8(4) . . ?
O15 W1 O24 83.1(4) . . ?
O11 W1 O24 73.3(3) . . ?
O8 W1 O24 84.5(3) . . ?
O9 W1 O24 70.9(3) . . ?
O33 W2 O9 101.7(4) . . ?
O33 W2 O14 102.9(4) . . ?
O9 W2 O14 155.3(4) . . ?
O33 W2 O26 101.6(4) . . ?
O9 W2 O26 88.3(4) . . ?
O14 W2 O26 84.6(4) . . ?
O33 W2 O4 102.0(4) . . ?
O9 W2 O4 87.8(4) . . ?
O14 W2 O4 89.3(4) . . ?
O26 W2 O4 156.4(4) . . ?
O33 W2 O24 172.9(4) . . ?
O9 W2 O24 72.9(3) . . ?
O14 W2 O24 82.7(3) . . ?
O26 W2 O24 83.1(3) . . ?
O4 W2 O24 73.5(3) . . ?
O12 W3 O25 102.5(4) . . ?
O12 W3 O5 103.5(4) . . ?
O25 W3 O5 91.0(4) . . ?
O12 W3 O14 102.5(4) . . ?
O25 W3 O14 154.9(4) . . ?
O5 W3 O14 84.9(4) . . ?
O12 W3 O18 99.0(4) . . ?
O25 W3 O18 88.0(4) . . ?
O5 W3 O18 157.1(4) . . ?
O14 W3 O18 86.4(4) . . ?
O12 W3 O23 170.3(4) . . ?
O25 W3 O23 72.7(3) . . ?
O5 W3 O23 85.2(3) . . ?
O14 W3 O23 82.3(3) . . ?
O18 W3 O23 72.7(3) . . ?
O16 W4 O2 103.9(4) . . ?
O16 W4 O1 102.5(4) . . ?
O2 W4 O1 94.2(4) . . ?
O16 W4 O6 101.0(4) . . ?
O2 W4 O6 92.5(4) . . ?
O1 W4 O6 153.2(4) . . ?
O16 W4 O7 95.8(4) . . ?
O2 W4 O7 160.2(4) . . ?
O1 W4 O7 82.8(4) . . ?
O6 W4 O7 82.2(4) . . ?
O16 W4 O27 165.6(4) . . ?
O2 W4 O27 89.8(4) . . ?
O1 W4 O27 71.7(3) . . ?
O6 W4 O27 82.4(3) . . ?
O7 W4 O27 70.6(3) . . ?
O30 W5 O8 101.6(4) . . ?
O30 W5 O3 101.7(4) . . ?
O8 W5 O3 86.9(4) . . ?
O30 W5 O1 100.9(4) . . ?
O8 W5 O1 157.4(4) . . ?
O3 W5 O1 90.1(4) . . ?
O30 W5 O13 101.8(4) . . ?
O8 W5 O13 87.5(4) . . ?
O3 W5 O13 156.5(4) . . ?
O1 W5 O13 86.3(4) . . ?
O30 W5 O27 171.9(4) . . ?
O8 W5 O27 85.4(3) . . ?
O3 W5 O27 82.6(3) . . ?
O1 W5 O27 72.0(3) . . ?
O13 W5 O27 74.2(3) . . ?
O41 W6 O36 101.8(4) . . ?
O41 W6 O22 102.8(4) . . ?
O36 W6 O22 88.4(4) . . ?
O41 W6 O18 100.5(4) . . ?
O36 W6 O18 157.7(4) . . ?
O22 W6 O18 88.5(4) . . ?
O41 W6 O29 98.9(4) . . ?
O36 W6 O29 89.8(4) . . ?
O22 W6 O29 158.2(4) . . ?
O18 W6 O29 85.1(4) . . ?
O41 W6 O23 170.1(4) . . ?
O36 W6 O23 82.5(3) . . ?
O22 W6 O23 86.2(3) . . ?
O18 W6 O23 75.3(3) . . ?
O29 W6 O23 72.0(3) . . ?
O28 W7 O10 103.8(4) . . ?
O28 W7 O11 101.5(4) . . ?
O10 W7 O11 92.7(4) . . ?
O28 W7 O22 101.4(4) . . ?
O10 W7 O22 87.0(4) . . ?
O11 W7 O22 156.5(4) . . ?
O28 W7 O4 102.0(4) . . ?
O10 W7 O4 154.1(4) . . ?
O11 W7 O4 85.0(4) . . ?
O22 W7 O4 85.2(4) . . ?
O28 W7 O24 172.7(4) . . ?
O10 W7 O24 82.5(3) . . ?
O11 W7 O24 74.2(3) . . ?
O22 W7 O24 82.5(3) . . ?
O4 W7 O24 72.0(3) . . ?
O42 W8 O17 102.9(4) . . ?
O42 W8 O31 101.0(4) . . ?
O17 W8 O31 94.4(4) . . ?
O42 W8 O3 100.5(4) . . ?
O17 W8 O3 93.6(4) . . ?
O31 W8 O3 154.8(4) . . ?
O42 W8 O15 95.0(4) . . ?
O17 W8 O15 161.9(4) . . ?
O31 W8 O15 84.7(4) . . ?
O3 W8 O15 80.5(4) . . ?
O42 W8 O19 171.8(4) . . ?
O17 W8 O19 82.7(4) . . ?
O31 W8 O19 72.4(3) . . ?
O3 W8 O19 84.9(3) . . ?
O15 W8 O19 79.8(3) . . ?
O21 W9 O20 104.7(5) . . ?
O21 W9 O6 102.5(4) . . ?
O20 W9 O6 93.8(4) . . ?
O21 W9 O29 100.8(4) . . ?
O20 W9 O29 92.4(4) . . ?
O6 W9 O29 153.4(4) . . ?
O21 W9 O25 95.0(4) . . ?
O20 W9 O25 160.2(4) . . ?
O6 W9 O25 83.7(4) . . ?
O29 W9 O25 81.8(4) . . ?
O21 W9 O23 165.0(4) . . ?
O20 W9 O23 88.9(4) . . ?
O6 W9 O23 82.5(3) . . ?
O29 W9 O23 71.8(3) . . ?
O25 W9 O23 71.4(3) . . ?
O32 W10 O7 103.1(4) . . ?
O32 W10 O13 101.4(4) . . ?
O7 W10 O13 90.1(4) . . ?
O32 W10 O26 102.6(4) . . ?
O7 W10 O26 154.1(4) . . ?
O13 W10 O26 87.9(4) . . ?
O32 W10 O5 101.0(4) . . ?
O7 W10 O5 89.6(4) . . ?
O13 W10 O5 157.1(4) . . ?
O26 W10 O5 82.5(4) . . ?
O32 W10 O27 172.6(4) . . ?
O7 W10 O27 72.3(3) . . ?
O13 W10 O27 73.2(3) . . ?
O26 W10 O27 82.5(3) . . ?
O5 W10 O27 84.9(3) . . ?
O37 W11 O35 102.3(5) . . ?
O37 W11 O31 100.9(5) . . ?
O35 W11 O31 95.3(4) . . ?
O37 W11 O36 101.9(5) . . ?
O35 W11 O36 91.6(4) . . ?
O31 W11 O36 154.2(4) . . ?
O37 W11 O10 96.0(4) . . ?
O35 W11 O10 161.4(4) . . ?
O31 W11 O10 85.0(4) . . ?
O36 W11 O10 80.8(4) . . ?
O37 W11 O19 172.3(4) . . ?
O35 W11 O19 82.6(4) . . ?
O31 W11 O19 72.6(3) . . ?
O36 W11 O19 83.7(3) . . ?
O10 W11 O19 79.7(3) . . ?
O35 Nd1 O17 76.7(3) . . ?
O35 Nd1 O2 118.0(3) . . ?
O17 Nd1 O2 75.6(3) . . ?
O35 Nd1 O20 75.5(3) . . ?
O17 Nd1 O20 118.0(3) . . ?
O2 Nd1 O20 70.8(3) . . ?
O35 Nd1 O39 138.0(4) . . ?
O17 Nd1 O39 75.8(4) . . ?
O2 Nd1 O39 84.6(4) . . ?
O20 Nd1 O39 146.1(4) . . ?
O35 Nd1 O38 77.0(4) . . ?
O17 Nd1 O38 144.6(3) . . ?
O2 Nd1 O38 138.5(4) . . ?
O20 Nd1 O38 77.2(4) . . ?
O39 Nd1 O38 110.2(5) . . ?
O35 Nd1 O21 143.0(3) . 5_645 ?
O17 Nd1 O21 139.1(3) . 5_645 ?
O2 Nd1 O21 74.9(3) . 5_645 ?
O20 Nd1 O21 77.4(3) . 5_645 ?
O39 Nd1 O21 73.9(4) . 5_645 ?
O38 Nd1 O21 72.8(4) . 5_645 ?
O35 Nd1 O40 71.5(4) . . ?
O17 Nd1 O40 76.8(4) . . ?
O2 Nd1 O40 147.2(4) . . ?
O20 Nd1 O40 139.3(4) . . ?
O39 Nd1 O40 71.7(4) . . ?
O38 Nd1 O40 72.7(4) . . ?
O21 Nd1 O40 117.6(4) 5_645 . ?
N5 Cu1 N7 180.0 . 7_556 ?
N5 Cu1 N6 93.0(3) . . ?
N7 Cu1 N6 87.0(3) 7_556 . ?
N5 Cu1 N6 93.0(3) . 2_645 ?
N7 Cu1 N6 87.0(3) 7_556 2_645 ?
N6 Cu1 N6 174.1(6) . 2_645 ?
N4 Cu2 N4 177.4(6) 2_655 . ?
N4 Cu2 N2 91.3(3) 2_655 . ?
N4 Cu2 N2 91.3(3) . . ?
N4 Cu2 N3 88.7(3) 2_655 7_565 ?
N4 Cu2 N3 88.7(3) . 7_565 ?
N2 Cu2 N3 180.0 . 7_565 ?
O19 P1 O23 111.2(5) . . ?
O19 P1 O24 110.3(5) . . ?
O23 P1 O24 108.2(5) . . ?
O19 P1 O27 110.6(5) . . ?
O23 P1 O27 107.8(5) . . ?
O24 P1 O27 108.7(5) . . ?
W5 O1 W4 126.1(4) . . ?
W4 O2 Nd1 159.2(5) . . ?
W5 O3 W8 154.2(5) . . ?
W2 O4 W7 124.4(5) . . ?
W3 O5 W10 152.5(5) . . ?
W9 O6 W4 143.0(5) . . ?
W10 O7 W4 126.6(5) . . ?
W5 O8 W1 147.9(5) . . ?
W2 O9 W1 126.5(5) . . ?
W7 O10 W11 155.2(5) . . ?
W7 O11 W1 124.6(5) . . ?
W10 O13 W5 124.9(5) . . ?
W2 O14 W3 152.2(5) . . ?
W1 O15 W8 153.9(5) . . ?
W8 O17 Nd1 138.1(5) . . ?
W6 O18 W3 124.0(5) . . ?
P1 O19 W8 128.7(5) . . ?
P1 O19 W11 128.2(5) . . ?
W8 O19 W11 90.4(3) . . ?
W9 O20 Nd1 157.9(5) . . ?
W9 O21 Nd1 153.5(5) . 5_645 ?
W6 O22 W7 147.3(5) . . ?
P1 O23 W6 124.5(5) . . ?
P1 O23 W9 125.9(5) . . ?
W6 O23 W9 91.1(3) . . ?
P1 O23 W3 126.0(5) . . ?
W6 O23 W3 88.0(3) . . ?
W9 O23 W3 89.9(3) . . ?
P1 O24 W2 129.2(5) . . ?
P1 O24 W7 125.0(5) . . ?
W2 O24 W7 90.0(3) . . ?
P1 O24 W1 123.3(4) . . ?
W2 O24 W1 89.6(3) . . ?
W7 O24 W1 87.8(3) . . ?
W3 O25 W9 126.0(5) . . ?
W2 O26 W10 153.9(5) . . ?
P1 O27 W4 125.1(5) . . ?
P1 O27 W5 125.5(5) . . ?
W4 O27 W5 90.1(3) . . ?
P1 O27 W10 126.6(5) . . ?
W4 O27 W10 90.4(3) . . ?
W5 O27 W10 87.5(3) . . ?
W9 O29 W6 125.1(5) . . ?
W11 O31 W8 122.7(5) . . ?
W11 O35 Nd1 138.0(5) . . ?
W6 O36 W11 153.5(6) . . ?
C15 C1 C28 119.5(13) . . ?
C14 C2 C14 119.3(17) . 2_645 ?
C14 C2 C6 120.3(9) . . ?
C14 C2 C6 120.3(9) 2_645 . ?
C7 C4 C32 119.5(17) . . ?
N1 C5 C24 120.0(16) . . ?
C18 C6 C18 114.1(17) 2_645 . ?
C18 C6 C2 122.9(8) 2_645 . ?
C18 C6 C2 122.9(8) . . ?
C4 C7 C30 117.1(16) . . ?
C4 C7 C20 121.3(14) . . ?
C30 C7 C20 121.5(16) . . ?
C19 C8 C17 119.1(14) . . ?
C16 C9 C17 118.5(12) . . ?
C31 C10 C25 120.9(16) . . ?
N5 C11 C14 123.7(13) . . ?
C11 C14 C2 118.0(13) . . ?
N2 C15 C1 121.9(13) . . ?
N4 C16 C9 124.9(12) . . ?
C8 C17 C9 117.5(13) . . ?
C8 C17 C25 121.7(13) . . ?
C9 C17 C25 120.8(13) . . ?
C3 C18 C6 122.4(13) . . ?
N4 C19 C8 124.8(14) . . ?
C23 C20 C27 117.8(14) . . ?
C23 C20 C7 122.2(15) . . ?
C27 C20 C7 120.0(14) . . ?
N6 C21 C23 121.6(15) . . ?
C12 C22 C12 120.8(18) . 2_655 ?
C12 C22 C28 119.6(9) . . ?
C12 C22 C28 119.6(9) 2_655 . ?
C20 C23 C21 120.0(15) . . ?
C25 C24 C5 121.1(17) . . ?
C24 C25 C10 117.5(15) . . ?
C24 C25 C17 121.5(14) . . ?
C10 C25 C17 120.4(13) . . ?
N6 C26 C27 123.9(15) . . ?
C20 C27 C26 118.8(14) . . ?
C1 C28 C1 118.0(17) . 2_655 ?
C1 C28 C22 121.0(8) . . ?
C1 C28 C22 121.0(8) 2_655 . ?
N8 C29 C30 119.9(17) . . ?
C29 C30 C7 120.8(17) . . ?
N1 C31 C10 120.0(17) . . ?
N8 C32 C4 120(2) . . ?
C5 N1 C31 120.5(15) . . ?
C15 N2 C15 119.2(16) . 2_655 ?
C15 N2 Cu2 120.4(8) . . ?
C15 N2 Cu2 120.4(8) 2_655 . ?
C16 N4 C19 115.0(12) . . ?
C16 N4 Cu2 121.0(9) . . ?
C19 N4 Cu2 123.6(10) . . ?
C11 N5 C11 117.2(16) . 2_645 ?
C11 N5 Cu1 121.4(8) . . ?
C11 N5 Cu1 121.4(8) 2_645 . ?
C26 N6 C21 118.0(13) . . ?
C26 N6 Cu1 121.9(11) . . ?
C21 N6 Cu1 120.0(10) . . ?
C32 N8 C29 121.6(18) . . ?
N7 C3 C18 120.4(13) . . ?
C3 N7 C3 120.2(16) 2_645 . ?
C3 N7 Cu1 119.9(8) 2_645 7 ?
C3 N7 Cu1 119.9(8) . 7 ?
C22 C12 C13 117.3(14) . . ?
N3 C13 C12 123.0(14) . . ?
C13 N3 C13 118.6(16) 2_655 . ?
C13 N3 Cu2 120.7(8) 2_655 7_566 ?
C13 N3 Cu2 120.7(8) . 7_566 ?
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 O34 1.700(10) . ?
W1 O15 1.835(9) . ?
W1 O11 1.932(8) . ?
W1 O8 1.935(9) . ?
W1 O9 1.943(8) . ?
W1 O24 2.461(9) . ?
W2 O33 1.720(9) . ?
W2 O9 1.897(9) . ?
W2 O14 1.901(9) . ?
W2 O26 1.905(9) . ?
W2 O4 1.913(8) . ?
W2 O24 2.407(8) . ?
W3 O12 1.705(9) . ?
W3 O25 1.856(9) . ?
W3 O5 1.882(9) . ?
W3 O14 1.918(9) . ?
W3 O18 1.955(9) . ?
W3 O23 2.505(9) . ?
W4 O16 1.719(9) . ?
W4 O2 1.772(9) . ?
W4 O1 1.942(10) . ?
W4 O6 1.948(9) . ?
W4 O7 2.051(9) . ?
W4 O27 2.427(9) . ?
W5 O30 1.702(9) . ?
W5 O8 1.896(9) . ?
W5 O3 1.896(9) . ?
W5 O1 1.914(9) . ?
W5 O13 1.928(9) . ?
W5 O27 2.431(9) . ?
W6 O41 1.733(9) . ?
W6 O36 1.870(9) . ?
W6 O22 1.873(9) . ?
W6 O18 1.920(9) . ?
W6 O29 1.954(10) . ?
W6 O23 2.420(8) . ?
W7 O28 1.694(9) . ?
W7 O10 1.852(9) . ?
W7 O11 1.905(9) . ?
W7 O22 1.955(9) . ?
W7 O4 1.960(9) . ?
W7 O24 2.439(8) . ?
W8 O42 1.732(9) . ?
W8 O17 1.770(10) . ?
W8 O31 1.924(9) . ?
W8 O3 1.946(9) . ?
W8 O15 2.046(9) . ?
W8 O19 2.367(9) . ?
W9 O21 1.723(10) . ?
W9 O20 1.751(9) . ?
W9 O6 1.907(9) . ?
W9 O29 1.949(10) . ?
W9 O25 2.059(9) . ?
W9 O23 2.433(9) . ?
W10 O32 1.711(9) . ?
W10 O7 1.848(9) . ?
W10 O13 1.905(9) . ?
W10 O26 1.933(9) . ?
W10 O5 1.945(9) . ?
W10 O27 2.484(9) . ?
W11 O37 1.717(9) . ?
W11 O35 1.776(9) . ?
W11 O31 1.906(10) . ?
W11 O36 1.970(10) . ?
W11 O10 2.009(10) . ?
W11 O19 2.373(8) . ?
Nd1 O35 2.395(9) . ?
Nd1 O17 2.400(10) . ?
Nd1 O2 2.396(9) . ?
Nd1 O20 2.422(10) . ?
Nd1 O39 2.456(11) . ?
Nd1 O38 2.495(12) . ?
Nd1 O21 2.534(10) 5_645 ?
Nd1 O40 2.551(12) . ?
Cu1 N5 2.006(14) . ?
Cu1 N7 2.012(15) 7_556 ?
Cu1 N6 2.048(12) . ?
Cu1 N6 2.049(12) 2_645 ?
Cu2 N4 2.010(11) 2_655 ?
Cu2 N4 2.010(11) . ?
Cu2 N2 2.025(15) . ?
Cu2 N3 2.030(15) 7_565 ?
P1 O19 1.519(9) . ?
P1 O23 1.533(9) . ?
P1 O24 1.547(9) . ?
P1 O27 1.556(9) . ?
C1 C15 1.373(17) . ?
C1 C28 1.401(16) . ?
C2 C14 1.391(16) . ?
C2 C14 1.391(16) 2_645 ?
C2 C6 1.46(2) . ?
C4 C7 1.38(2) . ?
C4 C32 1.39(3) . ?
C5 N1 1.34(2) . ?
C5 C24 1.38(2) . ?
C6 C18 1.392(16) 2_645 ?
C6 C18 1.392(16) . ?
C7 C30 1.40(2) . ?
C7 C20 1.48(2) . ?
C8 C19 1.36(2) . ?
C8 C17 1.37(2) . ?
C9 C16 1.367(19) . ?
C9 C17 1.412(19) . ?
C10 C31 1.36(2) . ?
C10 C25 1.39(2) . ?
C11 N5 1.342(15) . ?
C11 C14 1.396(17) . ?
C15 N2 1.350(15) . ?
C16 N4 1.325(17) . ?
C17 C25 1.49(2) . ?
C18 C3 1.389(18) . ?
C19 N4 1.359(17) . ?
C20 C23 1.39(2) . ?
C20 C27 1.38(2) . ?
C21 N6 1.328(19) . ?
C21 C23 1.40(2) . ?
C22 C12 1.380(17) . ?
C22 C12 1.380(17) 2_655 ?
C22 C28 1.50(2) . ?
C24 C25 1.37(2) . ?
C26 N6 1.336(19) . ?
C26 C27 1.38(2) . ?
C29 N8 1.36(2) . ?
C29 C30 1.34(2) . ?
C31 N1 1.37(2) . ?
C32 N8 1.31(3) . ?
O4W O5W 0.93(4) . ?
C3 N7 1.333(15) . ?
C12 C13 1.391(18) . ?
C13 N3 1.329(15) . ?
