#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:03:41 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/80/7248097.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_7248097
loop_
_publ_author_name
'Wang, Xiuli'
'Yang, Lin'
'Zhang, Zhong'
_publ_section_title
;
 Structure-induced selective adsorption of diverse dyes and Cr(vi)
 photoreduction using two new polyoxometalate-based metal--viologen
 complexes
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1363
_journal_page_last               1370
_journal_paper_doi               10.1039/D3CE01227A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety
'2(O40 P W12), C72 H60 Cu N8 O8, 3(H2 O), 4[H2O]'
_chemical_formula_sum            'C72 H75 Cu N8 O95 P2 W24'
_chemical_formula_weight         7110.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-01-17
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-01-19 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                95.4120(10)
_cell_angle_beta                 106.1440(10)
_cell_angle_gamma                93.0910(10)
_cell_formula_units_Z            1
_cell_length_a                   13.0872(6)
_cell_length_b                   13.6972(7)
_cell_length_c                   19.4602(9)
_cell_measurement_reflns_used    5431
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_cell_volume                     3324.2(3)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24689
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.266
_diffrn_reflns_theta_min         1.499
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    20.953
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            purple
_exptl_crystal_colour_primary    purple
_exptl_crystal_density_diffrn    3.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3158
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.514
_refine_diff_density_min         -1.924
_refine_diff_density_rms         0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     900
_refine_ls_number_reflns         16325
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0554P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1223
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10984
_reflns_number_total             16325
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01227a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7248096--7248097.cif.'
_cod_database_code               7248097
_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_max   0.102
_shelx_estimated_absorpt_t_min   0.081
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O2_$1-O1
 2.9 with sigma of 0.02
 O1-O2_$1
 3.2 with sigma of 0.02
3. Rigid bond restraints
 C15, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C31, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C33, C36
 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
N3 \\sim C19: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
Uanis(C29) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1W) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: O1W(0.5) H1WA(0.5) H1WB(0.5)
6.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C29(H29A,H29B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25),
  C26(H26), C27(H27), C28(H28), C31(H31), C32(H32), C34(H34), C35(H35)
6.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 37 electrons were 
found in a volume of 164Å³ in 1 void per unit cell. 
This is consistent with the presence of 
4[H2O] per Unit Cell 
which account for 40 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.48421(4) 0.15055(4) 0.62336(2) 0.03038(11) Uani 1 1 d . . . . .
W2 W 0.50996(4) 0.30447(4) 0.93561(3) 0.04144(14) Uani 1 1 d . . . . .
W3 W 0.12763(4) 0.20363(4) 0.66534(3) 0.03060(12) Uani 1 1 d . . . . .
W4 W 0.23809(4) -0.00184(4) 0.61427(3) 0.03183(12) Uani 1 1 d . . . . .
W5 W 0.63017(4) 0.08460(4) 0.88116(3) 0.04087(14) Uani 1 1 d . . . . .
W6 W 0.49884(4) -0.06279(4) 0.72642(3) 0.03453(12) Uani 1 1 d . . . . .
W7 W 0.28145(4) 0.16498(4) 0.92795(3) 0.03992(14) Uani 1 1 d . . . . .
W8 W 0.37207(4) 0.35525(4) 0.67357(3) 0.03025(11) Uani 1 1 d . . . . .
W9 W 0.26935(4) 0.36383(4) 0.83216(3) 0.03789(13) Uani 1 1 d . . . . .
W10 W 0.14222(4) 0.00524(4) 0.76136(3) 0.03239(12) Uani 1 1 d . . . . .
W11 W 0.40246(4) -0.05577(4) 0.87355(3) 0.03711(13) Uani 1 1 d . . . . .
W12 W 0.61409(4) 0.29897(4) 0.77839(3) 0.03158(12) Uani 1 1 d . . . . .
P1 P 0.3808(2) 0.1510(2) 0.77446(13) 0.0171(5) Uani 1 1 d . . . . .
O5 O 0.5303(6) 0.0422(6) 0.6758(4) 0.0349(19) Uani 1 1 d . . . . .
O6 O 0.2720(6) 0.1075(6) 0.7260(4) 0.0298(18) Uani 1 1 d . . . . .
O7 O 0.5473(6) -0.0093(7) 0.9153(4) 0.043(2) Uani 1 1 d . . . . .
O8 O 0.4475(6) 0.0667(6) 0.8013(4) 0.0329(18) Uani 1 1 d . . . . .
O9 O 0.1786(7) 0.0960(6) 0.8466(4) 0.042(2) Uani 1 1 d . . . . .
O10 O 0.3455(6) 0.0852(6) 0.5962(4) 0.0358(19) Uani 1 1 d . . . . .
O12 O 0.3573(6) -0.0650(6) 0.6692(4) 0.0349(19) Uani 1 1 d . . . . .
O13 O 0.1532(6) -0.0544(6) 0.6708(4) 0.0355(19) Uani 1 1 d . . . . .
O14 O 0.1427(6) 0.0987(6) 0.5970(4) 0.0349(19) Uani 1 1 d . . . . .
O15 O 0.4466(6) -0.1233(7) 0.7960(4) 0.041(2) Uani 1 1 d . . . . .
O16 O 0.1957(8) -0.0754(7) 0.5358(5) 0.053(3) Uani 1 1 d . . . . .
O17 O 0.3852(7) -0.1525(7) 0.9197(5) 0.051(2) Uani 1 1 d . . . . .
O18 O 0.3660(6) 0.2168(6) 0.8386(4) 0.0351(19) Uani 1 1 d . . . . .
O19 O 0.4113(7) 0.2407(7) 0.9775(4) 0.047(2) Uani 1 1 d . . . . .
O20 O 0.6231(7) -0.0122(7) 0.8034(5) 0.049(2) Uani 1 1 d . . . . .
O21 O 0.5470(7) -0.1577(7) 0.6866(5) 0.052(2) Uani 1 1 d . . . . .
O22 O 0.5750(7) 0.1851(7) 0.9310(4) 0.045(2) Uani 1 1 d . . . . .
O24 O 0.3380(6) 0.3913(6) 0.7603(4) 0.037(2) Uani 1 1 d . . . . .
O25 O 0.5256(7) 0.1269(7) 0.5490(4) 0.043(2) Uani 1 1 d . . . . .
O26 O 0.2256(7) 0.2850(7) 0.8968(4) 0.044(2) Uani 1 1 d . . . . .
O27 O 0.0403(7) -0.0673(7) 0.7724(5) 0.047(2) Uani 1 1 d . . . . .
O28 O 0.1672(6) 0.2847(6) 0.7554(4) 0.039(2) Uani 1 1 d . . . . .
O29 O 0.7528(7) 0.0753(8) 0.9350(6) 0.064(3) Uani 1 1 d . . . . .
O30 O 0.4005(7) 0.3940(7) 0.9034(4) 0.045(2) Uani 1 1 d . . . . .
O31 O 0.2627(6) -0.0591(6) 0.8064(4) 0.037(2) Uani 1 1 d . . . . .
O32 O 0.2390(6) 0.2800(6) 0.6447(4) 0.0316(18) Uani 1 1 d . . . . .
O33 O 0.2258(9) 0.1490(8) 0.9952(5) 0.065(3) Uani 1 1 d . . . . .
O34 O 0.6048(6) 0.2275(6) 0.6879(4) 0.0349(19) Uani 1 1 d . . . . .
O35 O 0.0683(6) 0.1055(6) 0.7095(4) 0.0349(19) Uani 1 1 d . . . . .
O36 O 0.7313(7) 0.3670(7) 0.7973(5) 0.053(2) Uani 1 1 d . . . . .
O37 O 0.3593(6) 0.0541(7) 0.9232(4) 0.041(2) Uani 1 1 d . . . . .
O38 O 0.5192(6) 0.3844(6) 0.7248(4) 0.038(2) Uani 1 1 d . . . . .
O39 O 0.4369(6) 0.2115(6) 0.7308(4) 0.0289(17) Uani 1 1 d . . . . .
O40 O 0.5647(6) 0.3351(6) 0.8593(4) 0.038(2) Uani 1 1 d . . . . .
O42 O 0.4204(6) 0.2716(6) 0.6075(4) 0.036(2) Uani 1 1 d . . . . .
O43 O 0.5947(8) 0.3731(8) 1.0085(5) 0.056(3) Uani 1 1 d . . . . .
O44 O 0.6518(6) 0.1806(6) 0.8205(4) 0.039(2) Uani 1 1 d . . . . .
O46 O 0.3461(7) 0.4566(6) 0.6290(5) 0.044(2) Uani 1 1 d . . . . .
O48 O 0.2069(8) 0.4673(7) 0.8426(5) 0.049(2) Uani 1 1 d . . . . .
O49 O 0.0163(7) 0.2526(7) 0.6195(5) 0.048(2) Uani 1 1 d . . . . .
Cu1 Cu 1.000000 0.500000 0.000000 0.0759(10) Uani 1 2 d S . P . .
O1 O 0.9825(12) 1.3704(8) 0.4802(6) 0.078(4) Uani 1 1 d D . . . .
O2 O 1.1321(11) 1.4663(9) 0.4915(7) 0.090(4) Uani 1 1 d . . . . .
H2 H 1.100992 1.513472 0.501723 0.135 Uiso 1 1 calc R U . . .
O3 O -0.2199(12) 0.5634(13) -0.3148(9) 0.116(5) Uani 1 1 d . . . . .
H3 H -0.188295 0.612514 -0.288492 0.174 Uiso 1 1 calc R U . . .
O4 O -0.1733(12) 0.4191(14) -0.3521(9) 0.109(5) Uani 1 1 d . . . . .
N1 N 1.0178(10) 0.6147(10) 0.0754(7) 0.057(3) Uani 1 1 d . . . . .
N2 N 1.2388(8) 0.9866(8) 0.3557(5) 0.038(3) Uani 1 1 d . . . . .
N3 N 0.8594(10) 0.5462(9) -0.0546(7) 0.054(3) Uani 1 1 d . U . . .
N4 N 0.3584(13) 0.6636(10) -0.2618(8) 0.073(4) Uani 1 1 d . . . . .
C1 C 1.0166(11) 0.6063(10) 0.1386(10) 0.061(5) Uani 1 1 d . . . . .
H1 H 0.993336 0.544394 0.147141 0.073 Uiso 1 1 calc R U . . .
C2 C 1.0453(11) 0.6772(10) 0.1971(8) 0.051(4) Uani 1 1 d . . . . .
H2A H 1.041628 0.664276 0.242469 0.061 Uiso 1 1 calc R U . . .
C3 C 1.0805(10) 0.7698(9) 0.1840(7) 0.039(3) Uani 1 1 d . . . . .
C4 C 1.0738(11) 0.7821(11) 0.1147(7) 0.049(4) Uani 1 1 d . . . . .
H4 H 1.091766 0.843818 0.103124 0.059 Uiso 1 1 calc R U . . .
C5 C 1.0409(12) 0.7046(13) 0.0612(9) 0.062(4) Uani 1 1 d . . . . .
H5 H 1.034797 0.715525 0.013820 0.074 Uiso 1 1 calc R U . . .
C6 C 1.1335(9) 0.8486(9) 0.2440(7) 0.036(3) Uani 1 1 d . . . . .
C7 C 1.1684(10) 0.8227(10) 0.3143(7) 0.043(3) Uani 1 1 d . . . . .
H7 H 1.156454 0.758530 0.323969 0.052 Uiso 1 1 calc R U . . .
C8 C 1.2212(11) 0.8956(11) 0.3691(7) 0.046(4) Uani 1 1 d . . . . .
H8 H 1.244623 0.880031 0.416172 0.055 Uiso 1 1 calc R U . . .
C9 C 1.2039(10) 1.0135(10) 0.2890(6) 0.038(3) Uani 1 1 d . . . . .
H9 H 1.216238 1.078442 0.281263 0.046 Uiso 1 1 calc R U . . .
C10 C 1.1506(9) 0.9460(9) 0.2329(6) 0.034(3) Uani 1 1 d . . . . .
H10 H 1.125552 0.965225 0.186967 0.041 Uiso 1 1 calc R U . . .
C11 C 1.2989(11) 1.0608(10) 0.4149(7) 0.050(4) Uani 1 1 d . . . . .
H11A H 1.361655 1.087094 0.403416 0.060 Uiso 1 1 calc R U . . .
H11B H 1.323022 1.028866 0.458372 0.060 Uiso 1 1 calc R U . . .
C12 C 1.2355(11) 1.1443(10) 0.4296(7) 0.042(3) Uani 1 1 d . . . . .
C13 C 1.2854(12) 1.2365(11) 0.4418(7) 0.054(4) Uani 1 1 d . . . . .
H13 H 1.355127 1.246261 0.439444 0.065 Uiso 1 1 calc R U . . .
C14 C 1.2290(14) 1.3193(10) 0.4585(7) 0.058(4) Uani 1 1 d . . . . .
H14 H 1.260706 1.383334 0.465735 0.070 Uiso 1 1 calc R U . . .
C15 C 1.1270(12) 1.3004(12) 0.4633(7) 0.050(4) Uani 1 1 d . U . . .
C16 C 1.0777(12) 1.2075(11) 0.4493(7) 0.053(4) Uani 1 1 d . . . . .
H16 H 1.007718 1.196483 0.451010 0.063 Uiso 1 1 calc R U . . .
C17 C 1.1335(12) 1.1294(11) 0.4326(7) 0.052(4) Uani 1 1 d . . . . .
H17 H 1.100290 1.065821 0.423265 0.063 Uiso 1 1 calc R U . . .
C18 C 1.0720(15) 1.3891(14) 0.4821(9) 0.058(4) Uani 1 1 d . U . . .
C19 C 0.8474(13) 0.5920(14) -0.1093(11) 0.075(5) Uani 1 1 d . U . . .
H19 H 0.908936 0.606812 -0.122601 0.090 Uiso 1 1 calc R U . . .
C20 C 0.7528(14) 0.6233(13) -0.1526(9) 0.070(5) Uani 1 1 d . . . . .
H20 H 0.752968 0.657981 -0.191406 0.084 Uiso 1 1 calc R U . . .
C21 C 0.6607(10) 0.6009(10) -0.1354(6) 0.039(3) Uani 1 1 d . . . . .
C22 C 0.6723(11) 0.5524(11) -0.0741(7) 0.050(4) Uani 1 1 d . . . . .
H22 H 0.613118 0.535640 -0.058668 0.059 Uiso 1 1 calc R U . . .
C23 C 0.7717(12) 0.5295(12) -0.0367(7) 0.058(4) Uani 1 1 d . . . . .
H23 H 0.777074 0.499559 0.004933 0.069 Uiso 1 1 calc R U . . .
C24 C 0.5563(12) 0.6203(10) -0.1796(7) 0.045(3) Uani 1 1 d . . . . .
C25 C 0.5385(15) 0.6326(13) -0.2510(8) 0.071(5) Uani 1 1 d . . . . .
H25 H 0.593178 0.628115 -0.272811 0.085 Uiso 1 1 calc R U . . .
C26 C 0.4384(17) 0.6517(12) -0.2895(9) 0.075(6) Uani 1 1 d . . . . .
H26 H 0.426166 0.656592 -0.338379 0.090 Uiso 1 1 calc R U . . .
C27 C 0.3739(12) 0.6527(12) -0.1938(9) 0.061(4) Uani 1 1 d . . . . .
H27 H 0.318102 0.660723 -0.173371 0.073 Uiso 1 1 calc R U . . .
C28 C 0.4700(12) 0.6298(12) -0.1521(8) 0.058(4) Uani 1 1 d . . . . .
H28 H 0.477743 0.620388 -0.104305 0.069 Uiso 1 1 calc R U . . .
C29 C 0.2526(16) 0.7013(17) -0.3049(11) 0.096(6) Uani 1 1 d . U . . .
H29A H 0.250532 0.769647 -0.287427 0.115 Uiso 1 1 calc R U . . .
H29B H 0.251009 0.698249 -0.355171 0.115 Uiso 1 1 calc R U . . .
C30 C 0.1555(13) 0.6430(13) -0.2990(10) 0.072(5) Uani 1 1 d . . . . .
C31 C 0.0836(19) 0.6991(15) -0.2762(11) 0.096(6) Uani 1 1 d . U . . .
H31 H 0.101345 0.764937 -0.257974 0.115 Uiso 1 1 calc R U . . .
C32 C -0.0143(17) 0.6538(16) -0.2815(11) 0.088(6) Uani 1 1 d . U . . .
H32 H -0.064750 0.689413 -0.267014 0.106 Uiso 1 1 calc R U . . .
C33 C -0.0391(15) 0.5566(14) -0.3079(8) 0.065(4) Uani 1 1 d . U . . .
C34 C 0.0360(13) 0.5038(11) -0.3290(8) 0.057(4) Uani 1 1 d . . . . .
H34 H 0.019190 0.437618 -0.346643 0.069 Uiso 1 1 calc R U . . .
C35 C 0.1332(12) 0.5463(10) -0.3246(8) 0.056(4) Uani 1 1 d . . . . .
H35 H 0.183637 0.510366 -0.338752 0.067 Uiso 1 1 calc R U . . .
C36 C -0.1494(19) 0.502(2) -0.3257(13) 0.093(7) Uani 1 1 d . U . . .
O1W O 0.214(2) 0.714(2) 0.4814(13) 0.099(8) Uani 0.5 1 d . U P . .
H1WA H 0.215820 0.775061 0.495848 0.119 Uiso 0.5 1 d R U P . .
H1WB H 0.161490 0.684641 0.491067 0.119 Uiso 0.5 1 d R U P . .
O2W O 0.8967(8) 0.3915(8) 0.0820(5) 0.068(3) Uani 1 1 d . . . . .
H2WA H 0.882960 0.331062 0.085405 0.082 Uiso 1 1 d R U . . .
H2WB H 0.863080 0.425882 0.105705 0.082 Uiso 1 1 d R U . . .
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'
Cu Cu 0.3201 1.2651 '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'
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
_geom_angle_publ_flag
O5 W1 O39 84.0(3) . . ?
O10 W1 O5 86.9(3) . . ?
O10 W1 O34 154.8(3) . . ?
O10 W1 O39 83.7(3) . . ?
O10 W1 O42 88.5(3) . . ?
O25 W1 O5 102.5(4) . . ?
O25 W1 O10 103.1(4) . . ?
O25 W1 O34 102.1(4) . . ?
O25 W1 O39 170.8(4) . . ?
O25 W1 O42 102.1(4) . . ?
O34 W1 O5 87.2(3) . . ?
O34 W1 O39 71.4(3) . . ?
O42 W1 O5 155.4(3) . . ?
O42 W1 O34 86.7(3) . . ?
O42 W1 O39 71.4(3) . . ?
O19 W2 O18 71.8(3) . . ?
O19 W2 O30 86.3(4) . . ?
O22 W2 O18 83.6(3) . . ?
O22 W2 O19 88.8(4) . . ?
O22 W2 O30 154.8(4) . . ?
O30 W2 O18 71.4(3) . . ?
O40 W2 O18 83.2(3) . . ?
O40 W2 O19 154.9(4) . . ?
O40 W2 O22 86.1(4) . . ?
O40 W2 O30 87.9(4) . . ?
O43 W2 O18 170.8(4) . . ?
O43 W2 O19 102.0(4) . . ?
O43 W2 O22 103.4(4) . . ?
O43 W2 O30 101.8(4) . . ?
O43 W2 O40 103.1(4) . . ?
O14 W3 O6 71.6(3) . . ?
O28 W3 O6 83.7(3) . . ?
O28 W3 O14 155.1(3) . . ?
O32 W3 O6 84.3(3) . . ?
O32 W3 O14 89.1(3) . . ?
O32 W3 O28 85.1(3) . . ?
O32 W3 O35 155.8(3) . . ?
O35 W3 O6 71.8(3) . . ?
O35 W3 O14 86.8(3) . . ?
O35 W3 O28 88.6(4) . . ?
O49 W3 O6 170.9(4) . . ?
O49 W3 O14 102.6(4) . . ?
O49 W3 O28 102.3(4) . . ?
O49 W3 O32 102.9(4) . . ?
O49 W3 O35 101.2(4) . . ?
O10 W4 O6 83.8(3) . . ?
O10 W4 O12 84.8(3) . . ?
O10 W4 O13 155.5(3) . . ?
O12 W4 O6 83.1(3) . . ?
O13 W4 O6 71.9(3) . . ?
O13 W4 O12 88.6(3) . . ?
O14 W4 O6 72.3(3) . . ?
O14 W4 O10 88.8(3) . . ?
O14 W4 O12 155.1(3) . . ?
O14 W4 O13 87.3(3) . . ?
O16 W4 O6 171.6(4) . . ?
O16 W4 O10 101.6(4) . . ?
O16 W4 O12 103.6(4) . . ?
O16 W4 O13 102.9(4) . . ?
O16 W4 O14 101.2(4) . . ?
O7 W5 O8 71.4(3) . . ?
O20 W5 O7 87.2(4) . . ?
O20 W5 O8 71.8(3) . . ?
O20 W5 O22 154.1(3) . . ?
O20 W5 O44 87.3(4) . . ?
O22 W5 O7 87.7(4) . . ?
O22 W5 O8 82.5(3) . . ?
O22 W5 O44 86.7(4) . . ?
O29 W5 O7 101.1(4) . . ?
O29 W5 O8 169.9(4) . . ?
O29 W5 O20 101.6(5) . . ?
O29 W5 O22 104.4(5) . . ?
O29 W5 O44 103.8(4) . . ?
O44 W5 O7 155.0(3) . . ?
O44 W5 O8 83.7(3) . . ?
O5 W6 O8 84.2(3) . . ?
O5 W6 O15 156.3(3) . . ?
O5 W6 O20 87.1(4) . . ?
O12 W6 O5 86.7(3) . . ?
O12 W6 O8 84.0(3) . . ?
O12 W6 O15 88.4(3) . . ?
O12 W6 O20 155.5(4) . . ?
O15 W6 O8 72.2(3) . . ?
O15 W6 O20 87.8(4) . . ?
O20 W6 O8 71.8(3) . . ?
O21 W6 O5 101.1(4) . . ?
O21 W6 O8 171.0(4) . . ?
O21 W6 O12 103.4(4) . . ?
O21 W6 O15 102.5(4) . . ?
O21 W6 O20 101.0(4) . . ?
O9 W7 O18 84.0(3) . . ?
O9 W7 O26 88.2(4) . . ?
O19 W7 O9 155.6(4) . . ?
O19 W7 O18 71.8(3) . . ?
O19 W7 O26 87.4(4) . . ?
O26 W7 O18 71.5(3) . . ?
O33 W7 O9 102.3(5) . . ?
O33 W7 O18 170.5(4) . . ?
O33 W7 O19 102.1(5) . . ?
O33 W7 O26 101.3(4) . . ?
O33 W7 O37 104.2(4) . . ?
O37 W7 O9 84.7(4) . . ?
O37 W7 O18 83.3(3) . . ?
O37 W7 O19 88.9(4) . . ?
O37 W7 O26 154.4(3) . . ?
O24 W8 O38 88.6(3) . . ?
O24 W8 O39 84.2(3) . . ?
O24 W8 O42 155.6(3) . . ?
O32 W8 O24 85.6(3) . . ?
O32 W8 O38 155.6(3) . . ?
O32 W8 O39 84.2(3) . . ?
O32 W8 O42 89.7(3) . . ?
O38 W8 O39 71.7(3) . . ?
O42 W8 O38 86.0(3) . . ?
O42 W8 O39 71.4(3) . . ?
O46 W8 O24 102.8(4) . . ?
O46 W8 O32 103.0(4) . . ?
O46 W8 O38 101.4(4) . . ?
O46 W8 O39 170.2(3) . . ?
O46 W8 O42 101.6(4) . . ?
O24 W9 O18 84.2(3) . . ?
O24 W9 O26 155.6(3) . . ?
O26 W9 O18 71.9(3) . . ?
O28 W9 O18 83.4(3) . . ?
O28 W9 O24 85.0(4) . . ?
O28 W9 O26 87.6(4) . . ?
O30 W9 O18 72.4(3) . . ?
O30 W9 O24 89.5(4) . . ?
O30 W9 O26 87.8(4) . . ?
O30 W9 O28 155.5(4) . . ?
O48 W9 O18 170.6(4) . . ?
O48 W9 O24 102.9(4) . . ?
O48 W9 O26 101.3(4) . . ?
O48 W9 O28 103.2(4) . . ?
O48 W9 O30 101.3(4) . . ?
O9 W10 O6 84.7(3) . . ?
O9 W10 O13 156.8(4) . . ?
O9 W10 O35 88.6(3) . . ?
O13 W10 O6 72.3(3) . . ?
O13 W10 O35 87.2(3) . . ?
O27 W10 O6 171.1(3) . . ?
O27 W10 O9 102.2(4) . . ?
O27 W10 O13 101.0(4) . . ?
O27 W10 O31 102.4(4) . . ?
O27 W10 O35 102.1(4) . . ?
O31 W10 O6 83.5(3) . . ?
O31 W10 O9 86.5(3) . . ?
O31 W10 O13 87.9(3) . . ?
O31 W10 O35 155.5(4) . . ?
O35 W10 O6 72.1(3) . . ?
O7 W11 O8 72.1(3) . . ?
O7 W11 O15 87.1(4) . . ?
O7 W11 O31 155.3(4) . . ?
O7 W11 O37 90.3(4) . . ?
O15 W11 O8 71.8(3) . . ?
O17 W11 O7 103.8(4) . . ?
O17 W11 O8 170.8(4) . . ?
O17 W11 O15 100.1(4) . . ?
O17 W11 O31 100.8(4) . . ?
O17 W11 O37 104.7(4) . . ?
O31 W11 O8 83.3(3) . . ?
O31 W11 O15 87.1(3) . . ?
O37 W11 O8 83.8(3) . . ?
O37 W11 O15 155.0(4) . . ?
O37 W11 O31 84.9(3) . . ?
O34 W12 O38 86.2(3) . . ?
O34 W12 O39 71.1(3) . . ?
O34 W12 O44 87.2(3) . . ?
O36 W12 O34 102.7(4) . . ?
O36 W12 O38 100.9(4) . . ?
O36 W12 O39 170.0(4) . . ?
O36 W12 O40 103.1(4) . . ?
O36 W12 O44 103.7(4) . . ?
O38 W12 O39 71.2(3) . . ?
O40 W12 O34 154.2(4) . . ?
O40 W12 O38 89.3(3) . . ?
O40 W12 O39 83.3(3) . . ?
O40 W12 O44 86.4(4) . . ?
O44 W12 O38 155.4(4) . . ?
O44 W12 O39 84.2(3) . . ?
O6 P1 O8 108.6(5) . . ?
O6 P1 O18 109.6(4) . . ?
O6 P1 O39 109.1(4) . . ?
O8 P1 O18 109.8(4) . . ?
O8 P1 O39 109.6(4) . . ?
O18 P1 O39 110.1(5) . . ?
W6 O5 W1 149.3(4) . . ?
W4 O6 W3 88.8(2) . . ?
W10 O6 W3 89.1(2) . . ?
W10 O6 W4 89.5(3) . . ?
P1 O6 W3 125.0(4) . . ?
P1 O6 W4 126.5(4) . . ?
P1 O6 W10 126.1(4) . . ?
W11 O7 W5 127.6(4) . . ?
W6 O8 W5 89.1(2) . . ?
W6 O8 W11 89.6(3) . . ?
W11 O8 W5 88.8(2) . . ?
P1 O8 W5 125.8(4) . . ?
P1 O8 W6 126.0(4) . . ?
P1 O8 W11 125.8(4) . . ?
W7 O9 W10 150.9(5) . . ?
W1 O10 W4 151.3(4) . . ?
W6 O12 W4 152.0(5) . . ?
W10 O13 W4 126.1(4) . . ?
W4 O14 W3 127.2(4) . . ?
W6 O15 W11 126.2(5) . . ?
W2 O18 W7 89.1(2) . . ?
W2 O18 W9 89.4(3) . . ?
W9 O18 W7 89.4(2) . . ?
P1 O18 W2 125.1(4) . . ?
P1 O18 W7 126.0(5) . . ?
P1 O18 W9 126.1(4) . . ?
W7 O19 W2 127.2(4) . . ?
W5 O20 W6 127.3(4) . . ?
W2 O22 W5 151.9(5) . . ?
W8 O24 W9 151.4(5) . . ?
W9 O26 W7 127.0(4) . . ?
W9 O28 W3 151.9(5) . . ?
W9 O30 W2 126.8(5) . . ?
W10 O31 W11 150.5(5) . . ?
W8 O32 W3 151.6(4) . . ?
W12 O34 W1 128.0(4) . . ?
W3 O35 W10 126.9(4) . . ?
W7 O37 W11 153.6(5) . . ?
W8 O38 W12 127.6(5) . . ?
W1 O39 W8 89.5(2) . . ?
W1 O39 W12 89.4(2) . . ?
W8 O39 W12 89.4(3) . . ?
P1 O39 W1 126.4(4) . . ?
P1 O39 W8 125.8(4) . . ?
P1 O39 W12 124.7(4) . . ?
W2 O40 W12 152.3(5) . . ?
W8 O42 W1 127.6(4) . . ?
W5 O44 W12 149.8(5) . . ?
N1 Cu1 N1 180.0 2_765 . ?
N1 Cu1 N3 90.6(5) 2_765 . ?
N1 Cu1 N3 89.4(5) . . ?
N1 Cu1 N3 90.6(5) . 2_765 ?
N1 Cu1 N3 89.4(5) 2_765 2_765 ?
N3 Cu1 N3 180.0(4) 2_765 . ?
C18 O2 H2 109.5 . . ?
C36 O3 H3 109.5 . . ?
C1 N1 Cu1 123.5(12) . . ?
C1 N1 C5 116.3(13) . . ?
C5 N1 Cu1 119.9(11) . . ?
C8 N2 C9 121.6(12) . . ?
C8 N2 C11 119.4(11) . . ?
C9 N2 C11 119.0(12) . . ?
C19 N3 Cu1 123.8(12) . . ?
C19 N3 C23 113.8(14) . . ?
C23 N3 Cu1 122.4(11) . . ?
C26 N4 C29 121.8(16) . . ?
C27 N4 C26 118.1(15) . . ?
C27 N4 C29 119.7(18) . . ?
N1 C1 H1 116.0 . . ?
N1 C1 C2 128.1(16) . . ?
C2 C1 H1 116.0 . . ?
C1 C2 H2A 122.2 . . ?
C1 C2 C3 115.7(14) . . ?
C3 C2 H2A 122.2 . . ?
C2 C3 C6 121.8(13) . . ?
C4 C3 C2 116.7(13) . . ?
C4 C3 C6 121.1(13) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(15) . . ?
C5 C4 H4 119.5 . . ?
N1 C5 C4 121.7(15) . . ?
N1 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C7 C6 C3 118.6(12) . . ?
C10 C6 C3 122.8(12) . . ?
C10 C6 C7 118.6(12) . . ?
C6 C7 H7 120.9 . . ?
C8 C7 C6 118.1(13) . . ?
C8 C7 H7 120.9 . . ?
N2 C8 C7 121.2(12) . . ?
N2 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
N2 C9 H9 119.8 . . ?
N2 C9 C10 120.3(13) . . ?
C10 C9 H9 119.8 . . ?
C6 C10 H10 120.0 . . ?
C9 C10 C6 120.1(12) . . ?
C9 C10 H10 120.0 . . ?
N2 C11 H11A 108.8 . . ?
N2 C11 H11B 108.8 . . ?
N2 C11 C12 113.7(10) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C13 C12 C11 117.2(14) . . ?
C17 C12 C11 122.1(13) . . ?
C17 C12 C13 120.7(13) . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.5(15) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.8(15) . . ?
C15 C14 H14 121.1 . . ?
C14 C15 C18 115.9(16) . . ?
C16 C15 C14 121.7(13) . . ?
C16 C15 C18 122.4(16) . . ?
C15 C16 H16 120.5 . . ?
C15 C16 C17 119.1(15) . . ?
C17 C16 H16 120.5 . . ?
C12 C17 C16 121.2(15) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
O1 C18 O2 135.3(16) . . ?
O1 C18 C15 113.5(18) . . ?
O2 C18 C15 110.9(16) . . ?
N3 C19 H19 115.9 . . ?
N3 C19 C20 128.1(17) . . ?
C20 C19 H19 115.9 . . ?
C19 C20 H20 121.3 . . ?
C21 C20 C19 117.4(16) . . ?
C21 C20 H20 121.3 . . ?
C20 C21 C22 115.5(13) . . ?
C20 C21 C24 123.0(13) . . ?
C22 C21 C24 121.5(13) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(14) . . ?
C23 C22 H22 120.3 . . ?
N3 C23 C22 125.6(14) . . ?
N3 C23 H23 117.2 . . ?
C22 C23 H23 117.2 . . ?
C25 C24 C21 121.5(14) . . ?
C25 C24 C28 116.2(14) . . ?
C28 C24 C21 122.3(12) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.5(17) . . ?
C26 C25 H25 120.7 . . ?
N4 C26 C25 124.3(16) . . ?
N4 C26 H26 117.9 . . ?
C25 C26 H26 117.9 . . ?
N4 C27 H27 119.3 . . ?
N4 C27 C28 121.5(17) . . ?
C28 C27 H27 119.3 . . ?
C24 C28 H28 119.3 . . ?
C27 C28 C24 121.3(14) . . ?
C27 C28 H28 119.3 . . ?
N4 C29 H29A 109.0 . . ?
N4 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 N4 113.0(17) . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C31 C30 C29 114.4(18) . . ?
C35 C30 C29 121.9(19) . . ?
C35 C30 C31 122.9(18) . . ?
C30 C31 H31 121.3 . . ?
C32 C31 C30 117.4(19) . . ?
C32 C31 H31 121.3 . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.7(18) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 C34 119.5(18) . . ?
C32 C33 C36 126(2) . . ?
C34 C33 C36 114.4(18) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 C33 121.2(15) . . ?
C35 C34 H34 119.4 . . ?
C30 C35 H35 120.9 . . ?
C34 C35 C30 118.2(15) . . ?
C34 C35 H35 120.9 . . ?
O3 C36 C33 110(2) . . ?
O4 C36 O3 123(3) . . ?
O4 C36 C33 126(2) . . ?
H1WA O1W H1WB 108.1 . . ?
H2WA O2W H2WB 108.6 . . ?
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 O5 1.911(8) . ?
W1 O10 1.892(8) . ?
W1 O25 1.690(7) . ?
W1 O34 1.910(8) . ?
W1 O39 2.428(7) . ?
W1 O42 1.909(8) . ?
W2 O18 2.430(8) . ?
W2 O19 1.920(9) . ?
W2 O22 1.890(9) . ?
W2 O30 1.945(9) . ?
W2 O40 1.890(8) . ?
W2 O43 1.699(9) . ?
W3 O6 2.454(7) . ?
W3 O14 1.920(8) . ?
W3 O28 1.908(8) . ?
W3 O32 1.903(8) . ?
W3 O35 1.904(8) . ?
W3 O49 1.692(8) . ?
W4 O6 2.438(7) . ?
W4 O10 1.921(8) . ?
W4 O12 1.928(7) . ?
W4 O13 1.926(8) . ?
W4 O14 1.900(8) . ?
W4 O16 1.683(9) . ?
W5 O7 1.919(9) . ?
W5 O8 2.447(7) . ?
W5 O20 1.894(9) . ?
W5 O22 1.898(9) . ?
W5 O29 1.674(9) . ?
W5 O44 1.909(8) . ?
W6 O5 1.906(8) . ?
W6 O8 2.431(7) . ?
W6 O12 1.875(8) . ?
W6 O15 1.911(8) . ?
W6 O20 1.923(9) . ?
W6 O21 1.690(9) . ?
W7 O9 1.899(8) . ?
W7 O18 2.444(8) . ?
W7 O19 1.899(9) . ?
W7 O26 1.917(9) . ?
W7 O33 1.691(9) . ?
W7 O37 1.883(9) . ?
W8 O24 1.892(8) . ?
W8 O32 1.888(8) . ?
W8 O38 1.906(8) . ?
W8 O39 2.430(7) . ?
W8 O42 1.902(8) . ?
W8 O46 1.706(8) . ?
W9 O18 2.430(8) . ?
W9 O24 1.914(8) . ?
W9 O26 1.915(9) . ?
W9 O28 1.903(8) . ?
W9 O30 1.879(9) . ?
W9 O48 1.698(8) . ?
W10 O6 2.428(8) . ?
W10 O9 1.906(8) . ?
W10 O13 1.917(8) . ?
W10 O27 1.694(9) . ?
W10 O31 1.886(8) . ?
W10 O35 1.924(8) . ?
W11 O7 1.891(8) . ?
W11 O8 2.437(8) . ?
W11 O15 1.935(8) . ?
W11 O17 1.709(9) . ?
W11 O31 1.925(8) . ?
W11 O37 1.907(9) . ?
W12 O34 1.902(7) . ?
W12 O36 1.681(9) . ?
W12 O38 1.915(8) . ?
W12 O39 2.443(8) . ?
W12 O40 1.896(8) . ?
W12 O44 1.912(8) . ?
P1 O6 1.525(8) . ?
P1 O8 1.529(8) . ?
P1 O18 1.532(8) . ?
P1 O39 1.538(8) . ?
Cu1 N1 2.003(11) 2_765 ?
Cu1 N1 2.003(11) . ?
Cu1 N3 2.020(12) 2_765 ?
Cu1 N3 2.020(12) . ?
O1 C18 1.175(19) . ?
O2 H2 0.8200 . ?
O2 C18 1.25(2) . ?
O3 H3 0.8200 . ?
O3 C36 1.33(2) . ?
O4 C36 1.18(3) . ?
N1 C1 1.25(2) . ?
N1 C5 1.33(2) . ?
N2 C8 1.319(17) . ?
N2 C9 1.343(15) . ?
N2 C11 1.472(15) . ?
N3 C19 1.26(2) . ?
N3 C23 1.303(18) . ?
N4 C26 1.31(2) . ?
N4 C27 1.31(2) . ?
N4 C29 1.55(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(19) . ?
C2 H2A 0.9300 . ?
C2 C3 1.396(18) . ?
C3 C4 1.354(18) . ?
C3 C6 1.496(16) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(18) . ?
C5 H5 0.9300 . ?
C6 C7 1.404(17) . ?
C6 C10 1.388(17) . ?
C7 H7 0.9300 . ?
C7 C8 1.389(18) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.361(16) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.499(17) . ?
C12 C13 1.36(2) . ?
C12 C17 1.359(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.446(18) . ?
C14 H14 0.9300 . ?
C14 C15 1.38(2) . ?
C15 C16 1.36(2) . ?
C15 C18 1.51(2) . ?
C16 H16 0.9300 . ?
C16 C17 1.391(18) . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.40(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.37(2) . ?
C21 C22 1.397(18) . ?
C21 C24 1.450(18) . ?
C22 H22 0.9300 . ?
C22 C23 1.371(19) . ?
C23 H23 0.9300 . ?
C24 C25 1.372(19) . ?
C24 C28 1.38(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.37(2) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.365(19) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.50(3) . ?
C30 C31 1.38(3) . ?
C30 C35 1.36(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.37(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.37(3) . ?
C33 C34 1.38(2) . ?
C33 C36 1.52(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.35(2) . ?
C35 H35 0.9300 . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8499 . ?
O2W H2WA 0.8499 . ?
O2W H2WB 0.8503 . ?
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
O5 W1 O10 W4 29.0(9) . . . . ?
O5 W6 O12 W4 -29.9(9) . . . . ?
O6 W4 O14 W3 -2.5(5) . . . . ?
O6 W10 O31 W11 57.4(9) . . . . ?
O6 P1 O8 W5 179.9(4) . . . . ?
O6 P1 O8 W6 60.1(6) . . . . ?
O6 P1 O8 W11 -60.8(6) . . . . ?
O6 P1 O18 W2 178.9(5) . . . . ?
O6 P1 O18 W7 59.6(6) . . . . ?
O6 P1 O18 W9 -61.3(6) . . . . ?
O6 P1 O39 W1 -60.0(6) . . . . ?
O6 P1 O39 W8 61.2(6) . . . . ?
O6 P1 O39 W12 -179.7(4) . . . . ?
O7 W5 O20 W6 67.8(6) . . . . ?
O7 W5 O22 W2 -131.0(11) . . . . ?
O8 W5 O20 W6 -3.5(5) . . . . ?
O8 W5 O22 W2 -59.4(11) . . . . ?
O8 W6 O12 W4 54.6(9) . . . . ?
O8 W11 O7 W5 -2.2(5) . . . . ?
O8 P1 O6 W3 -179.9(4) . . . . ?
O8 P1 O6 W4 -60.8(6) . . . . ?
O8 P1 O6 W10 61.0(6) . . . . ?
O8 P1 O18 W2 59.6(6) . . . . ?
O8 P1 O18 W7 -59.7(6) . . . . ?
O8 P1 O18 W9 179.4(5) . . . . ?
O8 P1 O39 W1 58.8(6) . . . . ?
O8 P1 O39 W8 -180.0(4) . . . . ?
O8 P1 O39 W12 -60.9(6) . . . . ?
O9 W7 O19 W2 10.6(13) . . . . ?
O9 W7 O37 W11 30.3(12) . . . . ?
O9 W10 O31 W11 -27.7(9) . . . . ?
O10 W4 O14 W3 -86.4(5) . . . . ?
O12 W4 O14 W3 -11.4(12) . . . . ?
O13 W4 O14 W3 69.4(5) . . . . ?
O13 W10 O31 W11 129.8(10) . . . . ?
O15 W6 O12 W4 126.9(10) . . . . ?
O15 W11 O7 W5 69.6(6) . . . . ?
O16 W4 O14 W3 172.0(6) . . . . ?
O17 W11 O7 W5 169.3(6) . . . . ?
O18 W2 O22 W5 59.6(11) . . . . ?
O18 W2 O40 W12 -58.8(10) . . . . ?
O18 W7 O9 W10 53.9(10) . . . . ?
O18 W7 O19 W2 2.0(5) . . . . ?
O18 W7 O37 W11 -54.2(11) . . . . ?
O18 W9 O30 W2 -2.5(5) . . . . ?
O18 P1 O6 W3 60.1(6) . . . . ?
O18 P1 O6 W4 179.2(5) . . . . ?
O18 P1 O6 W10 -59.0(6) . . . . ?
O18 P1 O8 W5 -60.2(6) . . . . ?
O18 P1 O8 W6 179.9(5) . . . . ?
O18 P1 O8 W11 59.0(6) . . . . ?
O18 P1 O39 W1 179.7(4) . . . . ?
O18 P1 O39 W8 -59.1(6) . . . . ?
O18 P1 O39 W12 60.0(6) . . . . ?
O19 W2 O22 W5 131.4(11) . . . . ?
O19 W2 O40 W12 -53.6(15) . . . . ?
O19 W7 O9 W10 45.7(16) . . . . ?
O19 W7 O37 W11 -126.1(12) . . . . ?
O20 W5 O22 W2 -52.1(17) . . . . ?
O20 W6 O12 W4 45.8(15) . . . . ?
O21 W6 O12 W4 -130.6(9) . . . . ?
O22 W2 O40 W12 25.2(10) . . . . ?
O22 W5 O20 W6 -11.1(13) . . . . ?
O24 W8 O32 W3 -31.0(9) . . . . ?
O24 W9 O30 W2 -86.6(6) . . . . ?
O25 W1 O10 W4 131.1(9) . . . . ?
O26 W7 O9 W10 125.5(10) . . . . ?
O26 W7 O19 W2 -69.3(6) . . . . ?
O26 W7 O37 W11 -44.2(17) . . . . ?
O26 W9 O30 W2 69.1(6) . . . . ?
O27 W10 O31 W11 -129.4(9) . . . . ?
O28 W9 O30 W2 -10.1(13) . . . . ?
O29 W5 O20 W6 168.6(6) . . . . ?
O29 W5 O22 W2 128.1(11) . . . . ?
O30 W2 O22 W5 52.6(17) . . . . ?
O30 W2 O40 W12 -130.3(10) . . . . ?
O31 W11 O7 W5 -7.1(12) . . . . ?
O32 W8 O24 W9 30.3(10) . . . . ?
O33 W7 O9 W10 -133.3(10) . . . . ?
O33 W7 O19 W2 -170.4(6) . . . . ?
O33 W7 O37 W11 131.7(12) . . . . ?
O34 W1 O10 W4 -47.8(14) . . . . ?
O34 W12 O40 W2 49.8(14) . . . . ?
O35 W10 O31 W11 51.3(14) . . . . ?
O36 W12 O40 W2 -129.3(10) . . . . ?
O37 W7 O9 W10 -29.9(10) . . . . ?
O37 W7 O19 W2 85.3(6) . . . . ?
O37 W11 O7 W5 -85.5(6) . . . . ?
O38 W8 O24 W9 -126.0(10) . . . . ?
O38 W8 O32 W3 45.6(14) . . . . ?
O38 W12 O40 W2 129.6(10) . . . . ?
O39 W1 O10 W4 -55.3(9) . . . . ?
O39 W8 O24 W9 -54.3(9) . . . . ?
O39 W8 O32 W3 53.7(9) . . . . ?
O39 W12 O40 W2 58.4(10) . . . . ?
O39 P1 O6 W3 -60.5(6) . . . . ?
O39 P1 O6 W4 58.6(6) . . . . ?
O39 P1 O6 W10 -179.6(4) . . . . ?
O39 P1 O8 W5 60.8(6) . . . . ?
O39 P1 O8 W6 -59.0(6) . . . . ?
O39 P1 O8 W11 -179.9(4) . . . . ?
O39 P1 O18 W2 -61.1(6) . . . . ?
O39 P1 O18 W7 179.6(4) . . . . ?
O39 P1 O18 W9 58.7(6) . . . . ?
O40 W2 O22 W5 -24.0(11) . . . . ?
O42 W1 O10 W4 -126.8(10) . . . . ?
O42 W8 O24 W9 -49.0(15) . . . . ?
O42 W8 O32 W3 125.1(9) . . . . ?
O43 W2 O22 W5 -126.5(11) . . . . ?
O43 W2 O40 W12 128.1(10) . . . . ?
O44 W5 O20 W6 -87.8(6) . . . . ?
O44 W5 O22 W2 24.7(11) . . . . ?
O44 W12 O40 W2 -26.1(10) . . . . ?
O46 W8 O24 W9 132.7(10) . . . . ?
O46 W8 O32 W3 -133.1(9) . . . . ?
O48 W9 O30 W2 170.3(6) . . . . ?
Cu1 N1 C1 C2 168.1(11) . . . . ?
Cu1 N1 C5 C4 -167.3(11) . . . . ?
Cu1 N3 C19 C20 177.0(13) . . . . ?
Cu1 N3 C23 C22 -175.1(12) . . . . ?
N1 C1 C2 C3 0(2) . . . . ?
N2 C9 C10 C6 -1.1(18) . . . . ?
N2 C11 C12 C13 -137.0(13) . . . . ?
N2 C11 C12 C17 44.7(19) . . . . ?
N3 C19 C20 C21 -1(3) . . . . ?
N4 C27 C28 C24 2(3) . . . . ?
N4 C29 C30 C31 125.9(18) . . . . ?
N4 C29 C30 C35 -64(2) . . . . ?
C1 N1 C5 C4 7(2) . . . . ?
C1 C2 C3 C4 5.5(18) . . . . ?
C1 C2 C3 C6 -168.3(12) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C2 C3 C6 C7 13.3(17) . . . . ?
C2 C3 C6 C10 -167.3(12) . . . . ?
C3 C4 C5 N1 -2(2) . . . . ?
C3 C6 C7 C8 177.5(11) . . . . ?
C3 C6 C10 C9 -176.8(11) . . . . ?
C4 C3 C6 C7 -160.1(12) . . . . ?
C4 C3 C6 C10 19.2(18) . . . . ?
C5 N1 C1 C2 -6(2) . . . . ?
C6 C3 C4 C5 169.4(13) . . . . ?
C6 C7 C8 N2 -0.4(18) . . . . ?
C7 C6 C10 C9 2.6(17) . . . . ?
C8 N2 C9 C10 -1.3(18) . . . . ?
C8 N2 C11 C12 -117.5(14) . . . . ?
C9 N2 C8 C7 2.0(18) . . . . ?
C9 N2 C11 C12 63.0(16) . . . . ?
C10 C6 C7 C8 -1.9(17) . . . . ?
C11 N2 C8 C7 -177.6(11) . . . . ?
C11 N2 C9 C10 178.3(11) . . . . ?
C11 C12 C13 C14 -178.0(11) . . . . ?
C11 C12 C17 C16 177.2(13) . . . . ?
C12 C13 C14 C15 1.8(19) . . . . ?
C13 C12 C17 C16 -1(2) . . . . ?
C13 C14 C15 C16 -3(2) . . . . ?
C13 C14 C15 C18 179.0(12) . . . . ?
C14 C15 C16 C17 3(2) . . . . ?
C14 C15 C18 O1 174.6(14) . . . . ?
C14 C15 C18 O2 -1(2) . . . . ?
C15 C16 C17 C12 0(2) . . . . ?
C16 C15 C18 O1 -3(2) . . . . ?
C16 C15 C18 O2 -179.0(15) . . . . ?
C17 C12 C13 C14 0(2) . . . . ?
C18 C15 C16 C17 -179.8(13) . . . . ?
C19 N3 C23 C22 4(2) . . . . ?
C19 C20 C21 C22 3(2) . . . . ?
C19 C20 C21 C24 -173.7(14) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C20 C21 C24 C25 21(2) . . . . ?
C20 C21 C24 C28 -157.3(15) . . . . ?
C21 C22 C23 N3 -3(2) . . . . ?
C21 C24 C25 C26 -179.3(14) . . . . ?
C21 C24 C28 C27 176.8(14) . . . . ?
C22 C21 C24 C25 -155.1(15) . . . . ?
C22 C21 C24 C28 27(2) . . . . ?
C23 N3 C19 C20 -2(3) . . . . ?
C24 C21 C22 C23 175.5(13) . . . . ?
C24 C25 C26 N4 3(3) . . . . ?
C25 C24 C28 C27 -2(2) . . . . ?
C26 N4 C27 C28 0(3) . . . . ?
C26 N4 C29 C30 134.6(18) . . . . ?
C27 N4 C26 C25 -3(3) . . . . ?
C27 N4 C29 C30 -53(2) . . . . ?
C28 C24 C25 C26 -1(2) . . . . ?
C29 N4 C26 C25 170.1(17) . . . . ?
C29 N4 C27 C28 -173.0(16) . . . . ?
C29 C30 C31 C32 169.0(18) . . . . ?
C29 C30 C35 C34 -168.4(15) . . . . ?
C30 C31 C32 C33 1(3) . . . . ?
C31 C30 C35 C34 1(3) . . . . ?
C31 C32 C33 C34 0(3) . . . . ?
C31 C32 C33 C36 -171.4(18) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C32 C33 C36 O3 3(3) . . . . ?
C32 C33 C36 O4 176(2) . . . . ?
C33 C34 C35 C30 0(2) . . . . ?
C34 C33 C36 O3 -169.4(15) . . . . ?
C34 C33 C36 O4 4(3) . . . . ?
C35 C30 C31 C32 -1(3) . . . . ?
C36 C33 C34 C35 172.1(15) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 164.4 37.2 '4 H2O'
