#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:15:38 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288724 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/01/1570110.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_1570110
loop_
_publ_author_name
'Fang, Jun-Jie'
'Liu, Zheng'
'Shen, Yang-Lin'
'Xie, Yun-Peng'
'Lu, Xing'
_publ_section_title
;
 Template-assisted synthesis of isomeric copper(i) clusters with tunable
 structures showing photophysical and electrochemical properties.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              12637
_journal_page_last               12644
_journal_paper_doi               10.1039/d3sc04682f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C132 H218 Cu37 O53 P6 V12'
_chemical_formula_sum            'C132 H218 Cu37 O53 P6 V12'
_chemical_formula_weight         5801.13
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-12-05
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-27 deposited with the CCDC.	2023-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   20.1642(4)
_cell_length_b                   20.1642(4)
_cell_length_c                   100.293(3)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.843
_cell_volume                     35315.3(14)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.1065
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       103
_diffrn_reflns_limit_l_min       -128
_diffrn_reflns_number            83490
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.111
_diffrn_reflns_theta_min         2.437
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.804
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0807 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.7518.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_description       block
_exptl_crystal_F_000             17238
_exptl_crystal_preparation       solvothermal
_exptl_crystal_recrystallization_method MiteGen
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         16113
_refine_ls_number_restraints     439
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0723P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1449
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                10051
_reflns_number_total             16113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04682f2.cif
_cod_data_source_block           2219441
_cod_depositor_comments
'Adding full bibliography for 1570109--1570116.cif.'
_cod_original_cell_volume        35315.2(17)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_database_code               1570110
_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   0.702
_shelx_estimated_absorpt_t_min   0.658
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_exptl_crystal_mounting_method MiteGen
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'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'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'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'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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
Cu1 Cu 0.333333 0.666667 0.49441(3) 0.0405(7) Uani 1 3 d S T P . .
Cu2 Cu 0.43211(11) 0.47744(10) 0.49259(2) 0.0483(5) Uani 1 1 d . . . . .
Cu3 Cu 0.53964(10) 0.59510(11) 0.50486(2) 0.0481(5) Uani 1 1 d . . . . .
Cu4 Cu 0.63427(10) 0.76824(10) 0.48162(2) 0.0473(4) Uani 1 1 d . . . . .
Cu5 Cu 0.32628(11) 0.50117(10) 0.48004(2) 0.0525(5) Uani 1 1 d . . . . .
Cu6 Cu 0.61033(10) 0.89434(11) 0.49597(2) 0.0526(5) Uani 1 1 d . . . . .
Cu7 Cu 0.47742(10) 0.84728(10) 0.50914(2) 0.0524(5) Uani 1 1 d . . . . .
Cu8 Cu 0.63982(10) 0.75705(12) 0.50851(2) 0.0544(5) Uani 1 1 d . . . . .
Cu9 Cu 0.42094(11) 0.48240(11) 0.46209(2) 0.0543(5) Uani 1 1 d . . . . .
Cu10 Cu 0.59661(11) 0.62478(11) 0.47963(2) 0.0570(5) Uani 1 1 d . U . . .
Cu11 Cu 0.59755(11) 0.69449(12) 0.53433(2) 0.0588(5) Uani 1 1 d . U . . .
Cu12 Cu 0.58303(11) 0.65930(12) 0.45397(2) 0.0590(5) Uani 1 1 d . . . . .
V2 V 0.46766(11) 0.70197(12) 0.51817(2) 0.0298(5) Uani 1 1 d . . . . .
V1 V 0.45066(12) 0.65581(12) 0.47051(2) 0.0320(5) Uani 1 1 d . . . . .
V3 V 0.41559(12) 0.76786(12) 0.54389(2) 0.0321(5) Uani 1 1 d . . . . .
Cu13 Cu 0.59620(12) 0.88939(12) 0.52667(2) 0.0717(7) Uani 1 1 d . . . . .
V4 V 0.32833(14) 0.56990(13) 0.44505(2) 0.0413(6) Uani 1 1 d . . . . .
P1 P 0.5051(2) 0.6978(2) 0.55920(3) 0.0398(9) Uani 1 1 d . . . . .
P2 P 0.4698(3) 0.5552(3) 0.43388(4) 0.0644(12) Uani 1 1 d . . . . .
O1 O 0.333333 0.666667 0.55318(10) 0.012(2) Uani 1 3 d S T P . .
H1 H 0.333336 0.666669 0.562951 0.018 Uiso 1 3 calc R U P . .
O2 O 0.4277(5) 0.7324(5) 0.50634(7) 0.035(2) Uani 1 1 d . . . . .
O3 O 0.4140(5) 0.6635(5) 0.45488(8) 0.036(2) Uani 1 1 d . . . . .
O4 O 0.3775(4) 0.6152(5) 0.48203(8) 0.034(2) Uani 1 1 d . . . . .
O5 O 0.4681(5) 0.6239(5) 0.51215(8) 0.042(2) Uani 1 1 d . . . . .
O6 O 0.4196(5) 0.6820(4) 0.53380(8) 0.0325(19) Uani 1 1 d . . . . .
O7 O 0.4755(5) 0.8365(5) 0.53475(8) 0.041(2) Uani 1 1 d . . . . .
O8 O 0.5230(5) 0.7379(5) 0.47625(8) 0.043(2) Uani 1 1 d . . . . .
O9 O 0.3816(5) 0.8216(5) 0.55653(8) 0.045(2) Uani 1 1 d . . . . .
O10 O 0.5603(5) 0.7681(5) 0.52081(8) 0.041(2) Uani 1 1 d . . . . .
O11 O 0.3231(5) 0.5079(5) 0.45550(9) 0.046(2) Uani 1 1 d . . . . .
O12 O 0.3980(6) 0.5642(7) 0.43185(9) 0.065(3) Uani 1 1 d . . . . .
O13 O 0.4835(5) 0.7587(5) 0.55754(8) 0.046(2) Uani 1 1 d . . . . .
O14 O 0.4863(5) 0.5976(5) 0.46776(8) 0.038(2) Uani 1 1 d . . . . .
O15 O 0.2401(6) 0.4997(6) 0.43269(10) 0.067(3) Uani 1 1 d . . . . .
O16 O 0.5370(6) 0.6380(6) 0.43670(9) 0.059(3) Uani 1 1 d . . . . .
O17 O 0.5780(6) 0.7178(6) 0.55097(9) 0.058(3) Uani 1 1 d . . . . .
O18 O 0.4629(7) 0.4969(6) 0.44431(9) 0.068(3) Uani 1 1 d . . . . .
C1 C 0.5742(9) 0.9409(9) 0.51068(15) 0.056(4) Uani 1 1 d . . . . .
C2 C 0.6300(8) 0.6201(9) 0.52630(15) 0.051(4) Uani 1 1 d . U . . .
C3 C 0.6340(8) 0.6680(10) 0.51777(15) 0.056(4) Uani 1 1 d . U . . .
C4 C 0.3543(9) 0.4216(8) 0.47786(15) 0.053(4) Uani 1 1 d . . . . .
C5 C 0.3505(11) 0.3747(10) 0.46962(16) 0.067(5) Uani 1 1 d . . . . .
C6 C 0.6756(9) 0.8513(8) 0.49610(13) 0.050(4) Uani 1 1 d . . . . .
C7 C 0.7278(10) 0.8365(9) 0.49600(16) 0.058(4) Uani 1 1 d . . . . .
C8 C 0.5456(13) 0.6311(11) 0.57807(16) 0.095(7) Uani 1 1 d D . . . .
H8A H 0.591904 0.641881 0.573536 0.142 Uiso 1 1 calc R U . . .
H8B H 0.503362 0.585546 0.574413 0.142 Uiso 1 1 calc R U . . .
H8C H 0.550479 0.623607 0.587395 0.142 Uiso 1 1 calc R U . . .
C9 C 0.6331(12) 0.4852(11) 0.47779(19) 0.087(6) Uani 1 1 d D U . . .
C10 C 0.6320(11) 0.9900(9) 0.51614(16) 0.064(5) Uani 1 1 d . . . . .
C11 C 0.6605(8) 0.7086(9) 0.46773(15) 0.050(4) Uani 1 1 d . . . . .
C12 C 0.6303(12) 0.5620(13) 0.5335(2) 0.100(6) Uani 1 1 d D U . . .
C13 C 0.5875(8) 0.5176(9) 0.48452(14) 0.051(4) Uani 1 1 d . U . . .
C14 C 0.3230(14) 0.3051(11) 0.4631(2) 0.111(7) Uani 1 1 d D U . . .
C15 C 0.4857(14) 0.5750(13) 0.40622(17) 0.114(7) Uani 1 1 d D U . . .
H15A H 0.435158 0.568187 0.405694 0.171 Uiso 1 1 calc R U . . .
H15B H 0.498782 0.561551 0.397830 0.171 Uiso 1 1 calc R U . . .
H15C H 0.521781 0.627488 0.408246 0.171 Uiso 1 1 calc R U . . .
C16 C 0.7561(13) 0.7597(14) 0.4470(2) 0.115(6) Uani 1 1 d D U . . .
C17 C 0.4678(11) 0.6930(13) 0.58492(14) 0.097(7) Uani 1 1 d D . . . .
H17A H 0.473349 0.678837 0.593810 0.145 Uiso 1 1 calc R U . . .
H17B H 0.419342 0.655088 0.581342 0.145 Uiso 1 1 calc R U . . .
H17C H 0.470260 0.741789 0.585099 0.145 Uiso 1 1 calc R U . . .
C18 C 0.8595(11) 0.9153(15) 0.4874(3) 0.161(10) Uani 1 1 d D U . . .
H18A H 0.874666 0.962033 0.492124 0.242 Uiso 1 1 d R U . . .
H18B H 0.834046 0.914963 0.479244 0.242 Uiso 1 1 d R U . . .
H18C H 0.904016 0.911533 0.485294 0.242 Uiso 1 1 d R U . . .
C19 C 0.4880(12) 0.5237(12) 0.41713(18) 0.112(6) Uani 1 1 d D U . . .
C20 C 0.6520(19) 0.5189(15) 0.5238(2) 0.161(11) Uani 1 1 d D U . . .
H20A H 0.606703 0.484228 0.518999 0.242 Uiso 1 1 d R U . . .
H20B H 0.670813 0.490448 0.528619 0.242 Uiso 1 1 d R U . . .
H20C H 0.690503 0.553268 0.517719 0.242 Uiso 1 1 d R U . . .
C21 C 0.7060(11) 1.0674(10) 0.51877(17) 0.095(5) Uani 1 1 d D U . . .
C22 C 0.8101(12) 0.7758(13) 0.4924(2) 0.116(7) Uani 1 1 d D U . . .
H22A H 0.861829 0.790819 0.489979 0.175 Uiso 1 1 calc R U . . .
H22B H 0.776856 0.750431 0.484954 0.175 Uiso 1 1 calc R U . . .
H22C H 0.794628 0.741586 0.499855 0.175 Uiso 1 1 calc R U . . .
C23 C 0.599(2) 0.4050(13) 0.4810(3) 0.200(14) Uani 1 1 d D U . . .
H23A H 0.597026 0.401385 0.490546 0.300 Uiso 1 1 d R U . . .
H23B H 0.633516 0.388555 0.477716 0.300 Uiso 1 1 d R U . . .
H23C H 0.549166 0.372855 0.477366 0.300 Uiso 1 1 d R U . . .
C24 C 0.2852(17) 0.2363(13) 0.4721(2) 0.190(12) Uani 1 1 d D U . . .
H24A H 0.311650 0.207919 0.471363 0.285 Uiso 1 1 d R U . . .
H24B H 0.232500 0.204019 0.469643 0.285 Uiso 1 1 d R U . . .
H24C H 0.288230 0.253499 0.481093 0.285 Uiso 1 1 d R U . . .
C25 C 0.7351(14) 0.7948(15) 0.4357(2) 0.132(8) Uani 1 1 d D U . . .
H25A H 0.747654 0.845846 0.438103 0.198 Uiso 1 1 calc R U . . .
H25B H 0.681173 0.764530 0.433991 0.198 Uiso 1 1 calc R U . . .
H25C H 0.763077 0.796374 0.427859 0.198 Uiso 1 1 calc R U . . .
C26 C 0.6953(16) 0.5914(15) 0.5437(3) 0.147(10) Uani 1 1 d D U . . .
H26A H 0.741937 0.629523 0.539562 0.220 Uiso 1 1 calc R U . . .
H26B H 0.701492 0.549599 0.546679 0.220 Uiso 1 1 calc R U . . .
H26C H 0.683381 0.613432 0.551109 0.220 Uiso 1 1 calc R U . . .
C27 C 0.7046(14) 1.0862(12) 0.53362(18) 0.133(9) Uani 1 1 d D U . . .
H27A H 0.660777 1.091783 0.535328 0.200 Uiso 1 1 calc R U . . .
H27B H 0.750419 1.133069 0.535782 0.200 Uiso 1 1 calc R U . . .
H27C H 0.701605 1.045397 0.538991 0.200 Uiso 1 1 calc R U . . .
C28 C 0.7176(13) 0.5381(15) 0.4806(2) 0.131(9) Uani 1 1 d D U . . .
H28A H 0.738231 0.579018 0.474177 0.196 Uiso 1 1 calc R U . . .
H28B H 0.744159 0.509789 0.479886 0.196 Uiso 1 1 calc R U . . .
H28C H 0.723954 0.558890 0.489387 0.196 Uiso 1 1 calc R U . . .
C29 C 0.3925(15) 0.3027(14) 0.4577(3) 0.183(11) Uani 1 1 d D U . . .
H29A H 0.380255 0.265160 0.450900 0.275 Uiso 1 1 d R U . . .
H29B H 0.412235 0.289630 0.465390 0.275 Uiso 1 1 d R U . . .
H29C H 0.430265 0.352190 0.454510 0.275 Uiso 1 1 d R U . . .
C30 C 0.5504(13) 0.5109(15) 0.5405(3) 0.148(10) Uani 1 1 d D U . . .
H30A H 0.540297 0.541174 0.546673 0.222 Uiso 1 1 d R U . . .
H30B H 0.550177 0.469194 0.545163 0.222 Uiso 1 1 d R U . . .
H30C H 0.511607 0.491014 0.533723 0.222 Uiso 1 1 d R U . . .
C31 C 0.2706(16) 0.2972(15) 0.4529(2) 0.177(11) Uani 1 1 d D U . . .
H31A H 0.238356 0.316141 0.456067 0.266 Uiso 1 1 d R U . . .
H31B H 0.239816 0.243861 0.450697 0.266 Uiso 1 1 d R U . . .
H31C H 0.297846 0.325301 0.445107 0.266 Uiso 1 1 d R U . . .
C32 C 0.8282(17) 0.8700(17) 0.5107(2) 0.174(11) Uani 1 1 d D U . . .
H32A H 0.858096 0.924786 0.510139 0.261 Uiso 1 1 d R U . . .
H32B H 0.859706 0.850266 0.513969 0.261 Uiso 1 1 d R U . . .
H32C H 0.786126 0.855876 0.516719 0.261 Uiso 1 1 d R U . . .
C33 C 0.8053(11) 0.8467(11) 0.4961(2) 0.109(6) Uani 1 1 d D U . . .
C34 C 0.7743(13) 1.0593(16) 0.5148(3) 0.161(10) Uani 1 1 d D U . . .
H34A H 0.762008 1.007257 0.516175 0.241 Uiso 1 1 d R U . . .
H34B H 0.818018 1.092727 0.520155 0.241 Uiso 1 1 d R U . . .
H34C H 0.785598 1.072477 0.505615 0.241 Uiso 1 1 d R U . . .
C35 C 0.6138(16) 0.4768(18) 0.4634(2) 0.150(10) Uani 1 1 d D U . . .
H35A H 0.561729 0.437273 0.461936 0.225 Uiso 1 1 d R U . . .
H35B H 0.647549 0.464843 0.458536 0.225 Uiso 1 1 d R U . . .
H35C H 0.620489 0.524893 0.460366 0.225 Uiso 1 1 d R U . . .
C36 C 0.6986(19) 1.1183(13) 0.5082(3) 0.190(12) Uani 1 1 d D U . . .
H36A H 0.667475 1.088045 0.500917 0.285 Uiso 1 1 d R U . . .
H36B H 0.749125 1.153664 0.505087 0.285 Uiso 1 1 d R U . . .
H36C H 0.676255 1.146205 0.512127 0.285 Uiso 1 1 d R U . . .
C37 C 0.8325(16) 0.818(2) 0.4535(3) 0.203(12) Uani 1 1 d D U . . .
H37A H 0.866853 0.851402 0.446767 0.304 Uiso 1 1 calc R U . . .
H37B H 0.854895 0.791043 0.457742 0.304 Uiso 1 1 calc R U . . .
H37C H 0.823522 0.847336 0.459991 0.304 Uiso 1 1 calc R U . . .
C38 C 0.5316(9) 0.6983(8) 0.57627(14) 0.056(4) Uani 1 1 d D . . . .
C39 C 0.5470(9) 0.5324(8) 0.49110(13) 0.048(3) Uani 1 1 d . U . . .
O19 O 0.333333 0.666667 0.43476(13) 0.041(4) Uani 1 3 d S T P . .
H19 H 0.333333 0.666670 0.424994 0.061 Uiso 1 3 calc R U P . .
C40 C 0.6946(10) 0.7266(11) 0.45828(18) 0.067(5) Uani 1 1 d . . . . .
C41 C 0.4231(15) 0.4433(13) 0.4138(2) 0.132(9) Uani 1 1 d D U . . .
H41A H 0.402192 0.415168 0.421920 0.199 Uiso 1 1 calc R U . . .
H41B H 0.442468 0.417480 0.408418 0.199 Uiso 1 1 calc R U . . .
H41C H 0.383697 0.446787 0.409018 0.199 Uiso 1 1 calc R U . . .
C42 C 0.5673(15) 0.529(2) 0.4181(3) 0.188(11) Uani 1 1 d D U . . .
H42A H 0.598449 0.576566 0.422832 0.281 Uiso 1 1 d R U . . .
H42B H 0.589959 0.531616 0.409582 0.281 Uiso 1 1 d R U . . .
H42C H 0.564089 0.487566 0.423182 0.281 Uiso 1 1 d R U . . .
C43 C 0.5993(12) 0.7736(12) 0.57954(17) 0.113(8) Uani 1 1 d D . . . .
H43A H 0.643821 0.768181 0.580219 0.169 Uiso 1 1 calc R U . . .
H43B H 0.590868 0.791609 0.587877 0.169 Uiso 1 1 calc R U . . .
H43C H 0.606919 0.809722 0.572632 0.169 Uiso 1 1 calc R U . . .
C44 C 0.7617(17) 0.6891(16) 0.4431(3) 0.177(11) Uani 1 1 d D U . . .
H44A H 0.723580 0.645183 0.447883 0.265 Uiso 1 1 d R U . . .
H44B H 0.811690 0.698143 0.445493 0.265 Uiso 1 1 d R U . . .
H44C H 0.753930 0.679993 0.433733 0.265 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'
H H 0.0000 0.0000 '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'
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'
V V 0.3005 0.5294 '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 Cu1 O2 89.9(3) 2_665 . ?
O2 Cu1 O2 90.0(3) 2_665 3_565 ?
O2 Cu1 O2 90.0(3) . 3_565 ?
O2 Cu1 O4 167.6(3) 3_565 2_665 ?
O2 Cu1 O4 100.3(3) 2_665 2_665 ?
O2 Cu1 O4 167.6(3) . 3_565 ?
O2 Cu1 O4 83.0(3) 2_665 3_565 ?
O2 Cu1 O4 83.0(3) . 2_665 ?
O2 Cu1 O4 100.3(3) 3_565 3_565 ?
O2 Cu1 O4 83.0(3) 3_565 . ?
O2 Cu1 O4 167.6(3) 2_665 . ?
O2 Cu1 O4 100.3(3) . . ?
O4 Cu1 O4 88.1(3) 3_565 . ?
O4 Cu1 O4 88.1(3) 3_565 2_665 ?
O4 Cu1 O4 88.1(3) 2_665 . ?
Cu3 Cu2 Cu5 115.49(8) . . ?
Cu3 Cu2 Cu6 134.93(9) . 3_565 ?
Cu6 Cu2 Cu5 56.59(7) 3_565 . ?
Cu7 Cu2 Cu3 72.23(7) 3_565 . ?
Cu7 Cu2 Cu5 70.33(7) 3_565 . ?
Cu7 Cu2 Cu6 63.40(7) 3_565 3_565 ?
C1 Cu2 Cu3 94.1(4) 3_565 . ?
C1 Cu2 Cu5 97.4(4) 3_565 . ?
C1 Cu2 Cu6 49.9(4) 3_565 3_565 ?
C1 Cu2 Cu7 47.9(4) 3_565 3_565 ?
C4 Cu2 Cu3 155.9(4) . . ?
C4 Cu2 Cu5 46.0(4) . . ?
C4 Cu2 Cu6 54.4(4) . 3_565 ?
C4 Cu2 Cu7 107.0(4) . 3_565 ?
C4 Cu2 C1 103.0(6) . 3_565 ?
C39 Cu2 Cu3 47.5(4) . . ?
C39 Cu2 Cu5 131.1(4) . . ?
C39 Cu2 Cu6 171.9(4) . 3_565 ?
C39 Cu2 Cu7 119.7(4) . 3_565 ?
C39 Cu2 C1 125.5(6) . 3_565 ?
C39 Cu2 C4 127.4(6) . . ?
Cu2 Cu3 Cu7 52.69(6) . 3_565 ?
Cu2 Cu3 Cu8 153.08(9) . . ?
Cu2 Cu3 Cu10 80.06(7) . . ?
Cu8 Cu3 Cu7 121.08(7) . 3_565 ?
Cu10 Cu3 Cu7 119.55(8) . 3_565 ?
Cu10 Cu3 Cu8 83.64(8) . . ?
O5 Cu3 Cu2 92.6(3) . . ?
O5 Cu3 Cu7 42.1(3) . 3_565 ?
O5 Cu3 Cu8 79.5(3) . . ?
O5 Cu3 Cu10 125.4(3) . . ?
O5 Cu3 C3 96.0(5) . . ?
C3 Cu3 Cu2 163.4(5) . . ?
C3 Cu3 Cu7 130.3(4) . 3_565 ?
C3 Cu3 Cu8 43.2(5) . . ?
C3 Cu3 Cu10 106.1(4) . . ?
C39 Cu3 Cu2 50.4(5) . . ?
C39 Cu3 Cu7 103.0(5) . 3_565 ?
C39 Cu3 Cu8 126.5(5) . . ?
C39 Cu3 Cu10 46.8(4) . . ?
C39 Cu3 O5 140.9(5) . . ?
C39 Cu3 C3 123.1(6) . . ?
Cu10 Cu4 Cu8 89.15(8) . . ?
O8 Cu4 Cu8 108.4(2) . . ?
O8 Cu4 Cu10 88.9(3) . . ?
O8 Cu4 C7 143.8(5) . . ?
C6 Cu4 Cu8 49.3(4) . . ?
C6 Cu4 Cu10 137.3(4) . . ?
C6 Cu4 O8 111.1(5) . . ?
C6 Cu4 C7 33.2(5) . . ?
C6 Cu4 C11 146.3(6) . . ?
C7 Cu4 Cu8 49.3(4) . . ?
C7 Cu4 Cu10 115.0(4) . . ?
C11 Cu4 Cu8 125.9(4) . . ?
C11 Cu4 Cu10 47.3(4) . . ?
C11 Cu4 O8 101.9(5) . . ?
C11 Cu4 C7 114.3(6) . . ?
Cu2 Cu5 Cu7 51.61(6) . 3_565 ?
Cu2 Cu5 Cu9 67.88(7) . . ?
Cu6 Cu5 Cu2 59.81(7) 3_565 . ?
Cu6 Cu5 Cu7 57.42(7) 3_565 3_565 ?
Cu6 Cu5 Cu9 103.68(8) 3_565 . ?
Cu9 Cu5 Cu7 118.34(8) . 3_565 ?
O4 Cu5 Cu2 99.0(2) . . ?
O4 Cu5 Cu6 135.0(2) . 3_565 ?
O4 Cu5 Cu7 78.1(2) . 3_565 ?
O4 Cu5 Cu9 103.0(2) . . ?
O4 Cu5 O8 99.4(3) . 3_565 ?
O8 Cu5 Cu2 153.3(3) 3_565 . ?
O8 Cu5 Cu6 93.6(3) 3_565 3_565 ?
O8 Cu5 Cu7 114.4(2) 3_565 3_565 ?
O8 Cu5 Cu9 125.6(2) 3_565 . ?
C4 Cu5 Cu2 48.3(5) . . ?
C4 Cu5 Cu6 56.7(4) . 3_565 ?
C4 Cu5 Cu7 92.4(5) . 3_565 ?
C4 Cu5 Cu9 47.1(4) . . ?
C4 Cu5 O4 139.1(5) . . ?
C4 Cu5 O8 120.4(6) . 3_565 ?
Cu2 Cu6 Cu7 56.27(6) 2_665 . ?
Cu5 Cu6 Cu2 63.60(7) 2_665 2_665 ?
Cu5 Cu6 Cu7 70.32(7) 2_665 . ?
C1 Cu6 Cu2 53.8(5) . 2_665 ?
C1 Cu6 Cu5 106.5(5) . 2_665 ?
C1 Cu6 Cu7 45.3(4) . . ?
C1 Cu6 C4 101.5(6) . 2_665 ?
C4 Cu6 Cu2 49.0(4) 2_665 2_665 ?
C4 Cu6 Cu5 48.4(4) 2_665 2_665 ?
C4 Cu6 Cu7 96.6(4) 2_665 . ?
C6 Cu6 Cu2 173.0(4) . 2_665 ?
C6 Cu6 Cu5 112.2(4) . 2_665 ?
C6 Cu6 Cu7 128.8(4) . . ?
C6 Cu6 C1 133.0(6) . . ?
C6 Cu6 C4 123.9(6) . 2_665 ?
Cu2 Cu7 Cu3 55.09(6) 2_665 2_665 ?
Cu2 Cu7 Cu5 58.06(6) 2_665 2_665 ?
Cu2 Cu7 Cu6 60.33(7) 2_665 . ?
Cu2 Cu7 Cu13 105.85(9) 2_665 . ?
Cu3 Cu7 Cu5 96.36(7) 2_665 2_665 ?
Cu6 Cu7 Cu3 114.96(8) . 2_665 ?
Cu6 Cu7 Cu5 52.25(6) . 2_665 ?
Cu6 Cu7 Cu13 69.20(8) . . ?
Cu13 Cu7 Cu3 121.62(9) . 2_665 ?
Cu13 Cu7 Cu5 119.92(9) . 2_665 ?
O2 Cu7 Cu2 130.6(2) . 2_665 ?
O2 Cu7 Cu3 126.9(3) . 2_665 ?
O2 Cu7 Cu5 73.9(2) . 2_665 ?
O2 Cu7 Cu6 99.8(2) . . ?
O2 Cu7 Cu13 107.4(2) . . ?
O2 Cu7 O5 94.0(4) . 2_665 ?
O5 Cu7 Cu2 92.9(2) 2_665 2_665 ?
O5 Cu7 Cu3 39.9(2) 2_665 2_665 ?
O5 Cu7 Cu5 110.8(3) 2_665 2_665 ?
O5 Cu7 Cu6 152.7(2) 2_665 . ?
O5 Cu7 Cu13 128.5(3) 2_665 . ?
C1 Cu7 Cu2 57.0(5) . 2_665 ?
C1 Cu7 Cu3 87.6(5) . 2_665 ?
C1 Cu7 Cu5 94.2(5) . 2_665 ?
C1 Cu7 Cu6 49.7(5) . . ?
C1 Cu7 Cu13 49.1(5) . . ?
C1 Cu7 O2 143.9(6) . . ?
C1 Cu7 O5 121.9(6) . 2_665 ?
Cu4 Cu8 Cu3 86.16(7) . . ?
Cu4 Cu8 Cu11 159.12(10) . . ?
Cu11 Cu8 Cu3 74.07(7) . . ?
O10 Cu8 Cu3 93.1(3) . . ?
O10 Cu8 Cu4 120.3(2) . . ?
O10 Cu8 Cu11 55.8(2) . . ?
C3 Cu8 Cu3 48.6(5) . . ?
C3 Cu8 Cu4 123.9(4) . . ?
C3 Cu8 Cu11 45.0(4) . . ?
C3 Cu8 O10 96.8(5) . . ?
C3 Cu8 C6 162.0(6) . . ?
C3 Cu8 C7 128.0(6) . . ?
C6 Cu8 Cu3 133.5(4) . . ?
C6 Cu8 Cu4 48.5(4) . . ?
C6 Cu8 Cu11 148.1(4) . . ?
C6 Cu8 O10 100.8(5) . . ?
C6 Cu8 C7 34.2(5) . . ?
C7 Cu8 Cu3 129.3(5) . . ?
C7 Cu8 Cu4 53.1(5) . . ?
C7 Cu8 Cu11 146.9(5) . . ?
C7 Cu8 O10 131.3(5) . . ?
O11 Cu9 Cu5 56.5(2) . . ?
O14 Cu9 Cu5 76.6(2) . . ?
O14 Cu9 O11 88.0(3) . . ?
O18 Cu9 Cu5 148.7(3) . . ?
O18 Cu9 O11 93.4(4) . . ?
O18 Cu9 O14 95.6(4) . . ?
O18 Cu9 C4 156.0(6) . . ?
O18 Cu9 C5 121.2(6) . . ?
C4 Cu9 Cu5 44.7(4) . . ?
C4 Cu9 O11 88.7(5) . . ?
C4 Cu9 O14 108.4(5) . . ?
C4 Cu9 C5 35.0(6) . . ?
C5 Cu9 Cu5 75.4(5) . . ?
C5 Cu9 O11 97.0(5) . . ?
C5 Cu9 O14 142.3(5) . . ?
Cu4 Cu10 Cu3 91.69(8) . . ?
Cu4 Cu10 Cu12 78.39(8) . . ?
Cu12 Cu10 Cu3 148.51(9) . . ?
O14 Cu10 Cu3 100.1(2) . . ?
O14 Cu10 Cu4 90.8(2) . . ?
O14 Cu10 Cu12 51.0(2) . . ?
C11 Cu10 Cu3 142.0(5) . . ?
C11 Cu10 Cu4 51.8(4) . . ?
C11 Cu10 Cu12 45.7(4) . . ?
C11 Cu10 O14 91.7(5) . . ?
C11 Cu10 C13 135.1(6) . . ?
C11 Cu10 C39 168.3(6) . . ?
C13 Cu10 Cu3 75.5(4) . . ?
C13 Cu10 Cu4 159.6(4) . . ?
C13 Cu10 Cu12 120.6(4) . . ?
C13 Cu10 O14 106.9(5) . . ?
C39 Cu10 Cu3 45.1(4) . . ?
C39 Cu10 Cu4 136.8(4) . . ?
C39 Cu10 Cu12 136.3(4) . . ?
C39 Cu10 O14 95.8(5) . . ?
C39 Cu10 C13 33.6(5) . . ?
O10 Cu11 Cu8 47.1(2) . . ?
O17 Cu11 Cu8 141.1(4) . . ?
O17 Cu11 O10 100.6(4) . . ?
O17 Cu11 C2 136.6(6) . . ?
O17 Cu11 C3 169.8(5) . . ?
C2 Cu11 Cu8 80.4(4) . . ?
C2 Cu11 O10 122.6(5) . . ?
C3 Cu11 Cu8 44.4(5) . . ?
C3 Cu11 O10 88.0(5) . . ?
C3 Cu11 C2 36.1(6) . . ?
O14 Cu12 Cu10 55.5(2) . . ?
O16 Cu12 Cu10 154.4(3) . . ?
O16 Cu12 O14 104.4(4) . . ?
O16 Cu12 C11 159.1(6) . . ?
O16 Cu12 C40 126.9(6) . . ?
C11 Cu12 Cu10 45.6(5) . . ?
C11 Cu12 O14 95.8(5) . . ?
C11 Cu12 C40 32.9(6) . . ?
C40 Cu12 Cu10 75.3(5) . . ?
C40 Cu12 O14 128.6(6) . . ?
O2 V2 O6 113.1(4) . . ?
O5 V2 O2 108.0(4) . . ?
O5 V2 O6 111.1(4) . . ?
O10 V2 O2 111.1(4) . . ?
O10 V2 O5 105.8(4) . . ?
O10 V2 O6 107.7(4) . . ?
O4 V1 O3 109.8(4) . . ?
O8 V1 O3 114.4(4) . . ?
O8 V1 O4 110.9(4) . . ?
O8 V1 O14 106.4(4) . . ?
O14 V1 O3 105.0(4) . . ?
O14 V1 O4 110.0(4) . . ?
O6 V3 O1 75.6(3) 2_665 . ?
O6 V3 O1 75.1(3) . . ?
O6 V3 O6 86.7(5) 2_665 . ?
O7 V3 O1 170.8(4) . . ?
O7 V3 O6 96.7(4) . . ?
O7 V3 O6 100.1(4) . 2_665 ?
O7 V3 O9 102.1(4) . . ?
O7 V3 O13 102.5(4) . . ?
O9 V3 O1 85.8(3) . . ?
O9 V3 O6 86.3(4) . 2_665 ?
O9 V3 O6 160.7(4) . . ?
O9 V3 O13 92.9(4) . . ?
O13 V3 O1 81.4(3) . . ?
O13 V3 O6 157.1(4) . 2_665 ?
O13 V3 O6 86.7(4) . . ?
O7 Cu13 Cu7 61.1(2) . . ?
O10 Cu13 Cu7 74.9(2) . . ?
O10 Cu13 O7 84.0(3) . . ?
C1 Cu13 Cu7 44.5(4) . . ?
C1 Cu13 O7 93.7(5) . . ?
C1 Cu13 O10 108.0(5) . . ?
C10 Cu13 Cu7 78.4(5) . . ?
C10 Cu13 O7 114.2(6) . . ?
C10 Cu13 O10 134.1(5) . . ?
C10 Cu13 C1 34.2(6) . . ?
O3 V4 O3 89.2(5) 3_565 . ?
O3 V4 O15 85.7(4) 3_565 . ?
O3 V4 O19 76.3(3) . . ?
O3 V4 O19 77.0(3) 3_565 . ?
O11 V4 O3 95.7(4) . . ?
O11 V4 O3 93.2(4) . 3_565 ?
O11 V4 O12 99.5(5) . . ?
O11 V4 O15 99.3(5) . . ?
O11 V4 O19 167.3(5) . . ?
O12 V4 O3 166.3(4) . 3_565 ?
O12 V4 O3 94.5(4) . . ?
O12 V4 O15 87.2(5) . . ?
O12 V4 O19 91.1(4) . . ?
O15 V4 O3 164.3(4) . . ?
O15 V4 O19 88.1(4) . . ?
O9 P1 O13 113.2(5) 3_565 . ?
O9 P1 O17 113.1(6) 3_565 . ?
O9 P1 C38 106.0(6) 3_565 . ?
O13 P1 O17 110.6(6) . . ?
O13 P1 C38 108.0(6) . . ?
O17 P1 C38 105.5(6) . . ?
O12 P2 O16 105.0(7) . . ?
O12 P2 C19 105.6(7) . . ?
O16 P2 C19 108.0(8) . . ?
O18 P2 O12 116.5(6) . . ?
O18 P2 O16 113.3(7) . . ?
O18 P2 C19 108.0(7) . . ?
V3 O1 V3 101.8(3) 2_665 3_565 ?
V3 O1 V3 101.8(3) 2_665 . ?
V3 O1 V3 101.8(3) 3_565 . ?
V3 O1 H1 116.4 2_665 . ?
V3 O1 H1 116.4 3_565 . ?
V3 O1 H1 116.4 . . ?
Cu7 O2 Cu1 125.5(4) . . ?
V2 O2 Cu1 128.2(5) . . ?
V2 O2 Cu7 105.1(4) . . ?
V1 O3 V4 129.4(5) . 2_665 ?
V1 O3 V4 122.5(4) . . ?
V4 O3 V4 107.3(4) 2_665 . ?
Cu5 O4 Cu1 121.8(4) . . ?
V1 O4 Cu1 129.8(5) . . ?
V1 O4 Cu5 107.8(4) . . ?
Cu3 O5 Cu7 98.0(4) . 3_565 ?
V2 O5 Cu3 139.6(5) . . ?
V2 O5 Cu7 122.1(4) . 3_565 ?
V2 O6 V3 119.5(4) . . ?
V2 O6 V3 133.5(4) . 3_565 ?
V3 O6 V3 106.6(4) 3_565 . ?
V3 O7 Cu13 141.7(5) . . ?
Cu4 O8 Cu5 112.2(4) . 2_665 ?
V1 O8 Cu4 131.3(5) . . ?
V1 O8 Cu5 116.3(5) . 2_665 ?
P1 O9 V3 129.1(5) 2_665 . ?
Cu8 O10 Cu11 77.1(3) . . ?
Cu8 O10 Cu13 114.6(4) . . ?
V2 O10 Cu8 115.0(4) . . ?
V2 O10 Cu11 99.6(4) . . ?
V2 O10 Cu13 121.7(4) . . ?
Cu13 O10 Cu11 119.7(4) . . ?
V4 O11 Cu9 128.2(5) . . ?
P2 O12 V4 130.4(6) . . ?
P1 O13 V3 129.8(5) . . ?
Cu9 O14 Cu10 113.4(4) . . ?
Cu9 O14 Cu12 110.2(4) . . ?
Cu12 O14 Cu10 73.5(3) . . ?
V1 O14 Cu9 124.6(4) . . ?
V1 O14 Cu10 116.3(4) . . ?
V1 O14 Cu12 106.0(4) . . ?
P2 O16 Cu12 117.9(6) . . ?
P1 O17 Cu11 135.7(6) . . ?
P2 O18 Cu9 127.9(6) . . ?
Cu6 C1 Cu2 76.3(5) . 2_665 ?
Cu6 C1 Cu13 96.5(7) . . ?
Cu7 C1 Cu2 75.1(6) . 2_665 ?
Cu7 C1 Cu6 85.0(6) . . ?
Cu7 C1 Cu13 86.4(6) . . ?
Cu13 C1 Cu2 160.6(8) . 2_665 ?
C10 C1 Cu2 126.5(13) . 2_665 ?
C10 C1 Cu6 106.2(12) . . ?
C10 C1 Cu7 157.1(14) . . ?
C10 C1 Cu13 72.7(11) . . ?
C3 C2 Cu11 68.5(10) . . ?
C3 C2 C12 168.4(17) . . ?
C12 C2 Cu11 123.1(13) . . ?
Cu8 C3 Cu3 88.2(6) . . ?
Cu8 C3 Cu11 90.6(7) . . ?
Cu11 C3 Cu3 111.4(7) . . ?
C2 C3 Cu3 100.8(12) . . ?
C2 C3 Cu8 165.4(13) . . ?
C2 C3 Cu11 75.5(10) . . ?
Cu2 C4 Cu6 76.6(5) . 3_565 ?
Cu2 C4 Cu9 97.8(7) . . ?
Cu5 C4 Cu2 85.7(6) . . ?
Cu5 C4 Cu6 74.9(5) . 3_565 ?
Cu5 C4 Cu9 88.1(5) . . ?
Cu9 C4 Cu6 162.4(7) . 3_565 ?
C5 C4 Cu2 130.3(14) . . ?
C5 C4 Cu5 140.5(14) . . ?
C5 C4 Cu6 123.3(13) . 3_565 ?
C5 C4 Cu9 73.1(11) . . ?
C4 C5 Cu9 71.9(10) . . ?
C4 C5 C14 159(2) . . ?
C14 C5 Cu9 127.7(14) . . ?
Cu4 C6 Cu8 82.2(5) . . ?
Cu6 C6 Cu4 106.0(7) . . ?
Cu6 C6 Cu8 114.8(7) . . ?
C7 C6 Cu4 81.0(11) . . ?
C7 C6 Cu6 168.9(13) . . ?
C7 C6 Cu8 74.3(11) . . ?
Cu8 C7 Cu4 77.6(6) . . ?
C6 C7 Cu4 65.9(10) . . ?
C6 C7 Cu8 71.5(10) . . ?
C6 C7 C33 160.9(18) . . ?
C33 C7 Cu4 127.1(13) . . ?
C33 C7 Cu8 122.4(12) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C38 C8 H8A 109.5 . . ?
C38 C8 H8B 109.5 . . ?
C38 C8 H8C 109.5 . . ?
C23 C9 C13 109.5(17) . . ?
C23 C9 C28 119(2) . . ?
C23 C9 C35 98(2) . . ?
C28 C9 C13 108.9(17) . . ?
C35 C9 C13 107.4(16) . . ?
C35 C9 C28 113.4(19) . . ?
C1 C10 Cu13 73.1(11) . . ?
C1 C10 C21 160.5(17) . . ?
C21 C10 Cu13 126.0(12) . . ?
Cu10 C11 Cu4 80.9(5) . . ?
Cu10 C11 Cu12 88.7(6) . . ?
Cu12 C11 Cu4 113.7(7) . . ?
C40 C11 Cu4 132.5(15) . . ?
C40 C11 Cu10 146.6(15) . . ?
C40 C11 Cu12 76.8(13) . . ?
C2 C12 C20 106.0(17) . . ?
C2 C12 C26 112.9(19) . . ?
C2 C12 C30 110.5(16) . . ?
C20 C12 C26 102.3(19) . . ?
C20 C12 C30 114(2) . . ?
C26 C12 C30 111(2) . . ?
C9 C13 Cu10 124.6(11) . . ?
C39 C13 Cu10 66.2(9) . . ?
C39 C13 C9 169.2(17) . . ?
C5 C14 C24 114.4(19) . . ?
C5 C14 C29 107(2) . . ?
C5 C14 C31 110.6(19) . . ?
C24 C14 C29 103.4(15) . . ?
C31 C14 C24 108.8(17) . . ?
C31 C14 C29 112.7(17) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C15 H15A 109.5 . . ?
C19 C15 H15B 109.5 . . ?
C19 C15 H15C 109.5 . . ?
C25 C16 C37 112(3) . . ?
C25 C16 C40 113.3(18) . . ?
C25 C16 C44 115(2) . . ?
C37 C16 C40 107(2) . . ?
C44 C16 C37 108(2) . . ?
C44 C16 C40 101.4(19) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C38 C17 H17A 109.5 . . ?
C38 C17 H17B 109.5 . . ?
C38 C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.4 . . ?
H18B C18 H18C 109.6 . . ?
C33 C18 H18A 109.5 . . ?
C33 C18 H18B 109.8 . . ?
C33 C18 H18C 108.9 . . ?
C15 C19 P2 109.5(13) . . ?
C15 C19 C41 105.3(19) . . ?
C15 C19 C42 112(2) . . ?
C41 C19 P2 110.0(13) . . ?
C41 C19 C42 114(2) . . ?
C42 C19 P2 106.5(14) . . ?
C12 C20 H20A 107.5 . . ?
C12 C20 H20B 109.7 . . ?
C12 C20 H20C 111.1 . . ?
H20A C20 H20B 109.4 . . ?
H20A C20 H20C 109.6 . . ?
H20B C20 H20C 109.4 . . ?
C27 C21 C10 106.5(14) . . ?
C34 C21 C10 108.4(16) . . ?
C34 C21 C27 114(2) . . ?
C34 C21 C36 107(2) . . ?
C36 C21 C10 100.9(16) . . ?
C36 C21 C27 119(2) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C33 C22 H22A 109.5 . . ?
C33 C22 H22B 109.5 . . ?
C33 C22 H22C 109.5 . . ?
C9 C23 H23A 106.5 . . ?
C9 C23 H23B 107.0 . . ?
C9 C23 H23C 114.8 . . ?
H23A C23 H23B 109.4 . . ?
H23A C23 H23C 109.4 . . ?
H23B C23 H23C 109.5 . . ?
C14 C24 H24A 109.2 . . ?
C14 C24 H24B 110.5 . . ?
C14 C24 H24C 108.6 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C25 H25A 109.5 . . ?
C16 C25 H25B 109.5 . . ?
C16 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C12 C26 H26A 109.5 . . ?
C12 C26 H26B 109.5 . . ?
C12 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C9 C28 H28A 109.5 . . ?
C9 C28 H28B 109.5 . . ?
C9 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C14 C29 H29A 113.6 . . ?
C14 C29 H29B 104.0 . . ?
C14 C29 H29C 110.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.7 . . ?
H29B C29 H29C 109.4 . . ?
C12 C30 H30A 110.1 . . ?
C12 C30 H30B 110.2 . . ?
C12 C30 H30C 108.2 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C14 C31 H31A 109.4 . . ?
C14 C31 H31B 108.7 . . ?
C14 C31 H31C 110.3 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.4 . . ?
H32A C32 H32B 109.4 . . ?
H32A C32 H32C 109.3 . . ?
H32B C32 H32C 109.4 . . ?
C33 C32 H32A 102.4 . . ?
C33 C32 H32B 111.0 . . ?
C33 C32 H32C 115.0 . . ?
C7 C33 C18 110.6(16) . . ?
C7 C33 C22 115.4(16) . . ?
C7 C33 C32 100.5(17) . . ?
C18 C33 C32 107(2) . . ?
C22 C33 C18 110.8(19) . . ?
C22 C33 C32 111.6(18) . . ?
C21 C34 H34A 109.3 . . ?
C21 C34 H34B 110.1 . . ?
C21 C34 H34C 109.0 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 C35 H35A 111.1 . . ?
C9 C35 H35B 110.2 . . ?
C9 C35 H35C 107.3 . . ?
H35A C35 H35B 109.4 . . ?
H35A C35 H35C 109.4 . . ?
H35B C35 H35C 109.4 . . ?
C21 C36 H36A 110.7 . . ?
C21 C36 H36B 107.5 . . ?
C21 C36 H36C 110.1 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C16 C37 H37A 109.5 . . ?
C16 C37 H37B 109.5 . . ?
C16 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C8 C38 P1 107.1(10) . . ?
C17 C38 P1 108.0(10) . . ?
C17 C38 C8 113.5(15) . . ?
C43 C38 P1 109.6(11) . . ?
C43 C38 C8 113.4(16) . . ?
C43 C38 C17 105.1(16) . . ?
Cu3 C39 Cu2 82.2(6) . . ?
Cu3 C39 Cu10 88.2(6) . . ?
Cu10 C39 Cu2 117.5(7) . . ?
C13 C39 Cu2 130.1(13) . . ?
C13 C39 Cu3 147.5(14) . . ?
C13 C39 Cu10 80.1(11) . . ?
V4 O19 V4 99.2(4) 3_565 2_665 ?
V4 O19 V4 99.2(4) . 2_665 ?
V4 O19 V4 99.2(4) 3_565 . ?
V4 O19 H19 118.5 3_565 . ?
V4 O19 H19 118.5 2_665 . ?
V4 O19 H19 118.5 . . ?
C11 C40 Cu12 70.3(12) . . ?
C11 C40 C16 169(2) . . ?
C16 C40 Cu12 120.9(14) . . ?
C19 C41 H41A 109.5 . . ?
C19 C41 H41B 109.5 . . ?
C19 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C19 C42 H42A 104.2 . . ?
C19 C42 H42B 113.4 . . ?
C19 C42 H42C 110.8 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.3 . . ?
H42B C42 H42C 109.4 . . ?
C38 C43 H43A 109.5 . . ?
C38 C43 H43B 109.5 . . ?
C38 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C16 C44 H44A 109.5 . . ?
C16 C44 H44B 108.6 . . ?
C16 C44 H44C 110.2 . . ?
H44A C44 H44B 109.3 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.7 . . ?
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
Cu1 O2 2.071(8) 2_665 ?
Cu1 O2 2.071(8) . ?
Cu1 O2 2.071(8) 3_565 ?
Cu1 O4 2.083(8) 3_565 ?
Cu1 O4 2.083(8) . ?
Cu1 O4 2.083(8) 2_665 ?
Cu2 Cu3 2.589(3) . ?
Cu2 Cu5 2.718(3) . ?
Cu2 Cu6 2.623(3) 3_565 ?
Cu2 Cu7 2.511(2) 3_565 ?
Cu2 C1 2.178(17) 3_565 ?
Cu2 C4 2.036(17) . ?
Cu2 C39 2.012(16) . ?
Cu3 Cu7 3.006(3) 3_565 ?
Cu3 Cu8 2.878(3) . ?
Cu3 Cu10 2.719(2) . ?
Cu3 O5 1.947(8) . ?
Cu3 C3 2.159(16) . ?
Cu3 C39 1.926(14) . ?
Cu4 Cu8 2.714(2) . ?
Cu4 Cu10 2.605(3) . ?
Cu4 O8 2.080(9) . ?
Cu4 C6 2.053(13) . ?
Cu4 C7 2.222(18) . ?
Cu4 C11 2.073(15) . ?
Cu5 Cu6 2.533(3) 3_565 ?
Cu5 Cu7 3.016(3) 3_565 ?
Cu5 Cu9 2.784(3) . ?
Cu5 O4 2.004(8) . ?
Cu5 O8 2.081(9) 3_565 ?
Cu5 C4 1.961(14) . ?
Cu6 Cu7 2.699(3) . ?
Cu6 C1 2.067(16) . ?
Cu6 C4 2.192(14) 2_665 ?
Cu6 C6 1.904(18) . ?
Cu7 Cu13 2.741(3) . ?
Cu7 O2 2.032(9) . ?
Cu7 O5 2.035(9) 2_665 ?
Cu7 C1 1.927(16) . ?
Cu8 Cu11 2.819(3) . ?
Cu8 O10 2.120(9) . ?
Cu8 C3 1.972(18) . ?
Cu8 C6 2.077(15) . ?
Cu8 C7 2.108(16) . ?
Cu9 O11 2.368(9) . ?
Cu9 O14 2.096(9) . ?
Cu9 O18 1.932(10) . ?
Cu9 C4 2.041(14) . ?
Cu9 C5 2.054(18) . ?
Cu10 Cu12 2.715(3) . ?
Cu10 O14 2.333(8) . ?
Cu10 C11 1.940(16) . ?
Cu10 C13 2.133(15) . ?
Cu10 C39 1.982(14) . ?
Cu11 O10 2.391(9) . ?
Cu11 O17 1.829(10) . ?
Cu11 C2 2.075(15) . ?
Cu11 C3 1.995(15) . ?
Cu12 O14 2.199(8) . ?
Cu12 O16 1.910(10) . ?
Cu12 C11 1.943(15) . ?
Cu12 C40 2.009(19) . ?
V2 O2 1.711(8) . ?
V2 O5 1.690(9) . ?
V2 O6 1.780(8) . ?
V2 O10 1.687(9) . ?
V1 O3 1.773(8) . ?
V1 O4 1.724(8) . ?
V1 O8 1.669(10) . ?
V1 O14 1.678(8) . ?
V3 O1 2.097(5) . ?
V3 O6 2.042(8) . ?
V3 O6 2.016(8) 2_665 ?
V3 O7 1.594(9) . ?
V3 O9 1.999(9) . ?
V3 O13 2.009(9) . ?
Cu13 O7 2.263(9) . ?
Cu13 O10 2.255(9) . ?
Cu13 C1 2.075(16) . ?
Cu13 C10 2.070(16) . ?
V4 O3 2.029(8) 3_565 ?
V4 O3 2.064(9) . ?
V4 O11 1.594(9) . ?
V4 O12 1.976(10) . ?
V4 O15 2.046(10) . ?
V4 O19 2.164(7) . ?
P1 O9 1.502(10) 3_565 ?
P1 O13 1.505(10) . ?
P1 O17 1.553(11) . ?
P1 C38 1.791(14) . ?
P2 O12 1.560(11) . ?
P2 O16 1.563(12) . ?
P2 O18 1.527(11) . ?
P2 C19 1.895(19) . ?
O1 H1 0.9800 . ?
C1 C10 1.22(2) . ?
C2 C3 1.26(2) . ?
C2 C12 1.38(2) . ?
C4 C5 1.23(2) . ?
C5 C14 1.39(2) . ?
C6 C7 1.23(2) . ?
C7 C33 1.47(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C38 1.527(18) . ?
C9 C13 1.52(2) . ?
C9 C23 1.44(2) . ?
C9 C28 1.52(2) . ?
C9 C35 1.48(2) . ?
C10 C21 1.55(2) . ?
C11 C40 1.120(19) . ?
C12 C20 1.51(2) . ?
C12 C26 1.52(2) . ?
C12 C30 1.58(2) . ?
C13 C39 1.200(18) . ?
C14 C24 1.50(2) . ?
C14 C29 1.52(2) . ?
C14 C31 1.42(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C19 1.521(16) . ?
C16 C25 1.50(2) . ?
C16 C37 1.54(2) . ?
C16 C40 1.56(3) . ?
C16 C44 1.53(2) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 C38 1.510(18) . ?
C18 H18A 0.9611 . ?
C18 H18B 0.9602 . ?
C18 H18C 0.9600 . ?
C18 C33 1.536(13) . ?
C19 C41 1.527(17) . ?
C19 C42 1.548(17) . ?
C20 H20A 0.9593 . ?
C20 H20B 0.9602 . ?
C20 H20C 0.9588 . ?
C21 C27 1.540(13) . ?
C21 C34 1.517(13) . ?
C21 C36 1.531(13) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C33 1.526(13) . ?
C23 H23A 0.9599 . ?
C23 H23B 0.9593 . ?
C23 H23C 0.9597 . ?
C24 H24A 0.9595 . ?
C24 H24B 0.9602 . ?
C24 H24C 0.9590 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9579 . ?
C29 H29B 0.9602 . ?
C29 H29C 0.9599 . ?
C30 H30A 0.9603 . ?
C30 H30B 0.9598 . ?
C30 H30C 0.9602 . ?
C31 H31A 0.9593 . ?
C31 H31B 0.9603 . ?
C31 H31C 0.9611 . ?
C32 H32A 0.9601 . ?
C32 H32B 0.9599 . ?
C32 H32C 0.9613 . ?
C32 C33 1.539(13) . ?
C34 H34A 0.9601 . ?
C34 H34B 0.9606 . ?
C34 H34C 0.9576 . ?
C35 H35A 0.9601 . ?
C35 H35B 0.9608 . ?
C35 H35C 0.9604 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9596 . ?
C36 H36C 0.9612 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C43 1.485(19) . ?
O19 H19 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9613 . ?
C42 H42B 0.9595 . ?
C42 H42C 0.9610 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9610 . ?
C44 H44B 0.9604 . ?
C44 H44C 0.9563 . ?
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
Cu2 C1 C10 Cu13 -176.6(14) 2_665 . . . ?
Cu2 C1 C10 C21 -6(6) 2_665 . . . ?
Cu2 C4 C5 Cu9 -85.9(13) . . . . ?
Cu2 C4 C5 C14 112(5) . . . . ?
Cu4 C6 C7 Cu8 -84.3(4) . . . . ?
Cu4 C6 C7 C33 136(5) . . . . ?
Cu4 C7 C33 C18 88(2) . . . . ?
Cu4 C7 C33 C22 -38(2) . . . . ?
Cu4 C7 C33 C32 -158.6(15) . . . . ?
Cu4 C11 C40 Cu12 -110.1(16) . . . . ?
Cu4 C11 C40 C16 72(10) . . . . ?
Cu5 C4 C5 Cu9 65.1(19) . . . . ?
Cu5 C4 C5 C14 -97(5) . . . . ?
Cu6 C1 C10 Cu13 -91.9(8) . . . . ?
Cu6 C1 C10 C21 78(5) . . . . ?
Cu6 C4 C5 Cu9 173.0(13) 3_565 . . . ?
Cu6 C4 C5 C14 11(6) 3_565 . . . ?
Cu6 C6 C7 Cu4 -130(7) . . . . ?
Cu6 C6 C7 Cu8 146(7) . . . . ?
Cu6 C6 C7 C33 6(11) . . . . ?
Cu7 C1 C10 Cu13 25(4) . . . . ?
Cu7 C1 C10 C21 -165(3) . . . . ?
Cu8 Cu11 O17 P1 100.9(10) . . . . ?
Cu8 C6 C7 Cu4 84.3(4) . . . . ?
Cu8 C6 C7 C33 -139(5) . . . . ?
Cu8 C7 C33 C18 -172.5(16) . . . . ?
Cu8 C7 C33 C22 61(2) . . . . ?
Cu8 C7 C33 C32 -59(2) . . . . ?
Cu9 C4 C5 C14 -162(5) . . . . ?
Cu9 C5 C14 C24 168.8(16) . . . . ?
Cu9 C5 C14 C29 55(2) . . . . ?
Cu9 C5 C14 C31 -68(2) . . . . ?
Cu10 C11 C40 Cu12 67(2) . . . . ?
Cu10 C11 C40 C16 -111(9) . . . . ?
Cu10 C13 C39 Cu2 117.8(14) . . . . ?
Cu10 C13 C39 Cu3 -70(2) . . . . ?
Cu11 C2 C3 Cu3 -109.5(7) . . . . ?
Cu11 C2 C3 Cu8 18(5) . . . . ?
Cu11 C2 C12 C20 176.3(16) . . . . ?
Cu11 C2 C12 C26 -73(2) . . . . ?
Cu11 C2 C12 C30 52(2) . . . . ?
Cu12 C11 C40 C16 -178(10) . . . . ?
Cu13 C1 C10 C21 170(5) . . . . ?
Cu13 C10 C21 C27 -54(2) . . . . ?
Cu13 C10 C21 C34 70(2) . . . . ?
Cu13 C10 C21 C36 -178.3(17) . . . . ?
O2 V2 O5 Cu3 105.3(8) . . . . ?
O2 V2 O5 Cu7 -67.8(6) . . . 3_565 ?
O2 V2 O6 V3 109.2(6) . . . 3_565 ?
O2 V2 O6 V3 -61.8(6) . . . . ?
O2 V2 O10 Cu8 -89.9(5) . . . . ?
O2 V2 O10 Cu11 -170.0(3) . . . . ?
O2 V2 O10 Cu13 56.0(6) . . . . ?
O3 V1 O4 Cu1 -87.3(6) . . . . ?
O3 V1 O4 Cu5 84.2(5) . . . . ?
O3 V1 O8 Cu4 -122.3(6) . . . . ?
O3 V1 O8 Cu5 62.3(5) . . . 2_665 ?
O3 V1 O14 Cu9 -64.0(6) . . . . ?
O3 V1 O14 Cu10 144.6(4) . . . . ?
O3 V1 O14 Cu12 65.4(5) . . . . ?
O3 V4 O11 Cu9 -58.9(6) . . . . ?
O3 V4 O11 Cu9 -148.5(6) 3_565 . . . ?
O4 V1 O3 V4 -57.8(6) . . . . ?
O4 V1 O3 V4 110.4(6) . . . 2_665 ?
O4 V1 O8 Cu4 112.8(6) . . . . ?
O4 V1 O8 Cu5 -62.6(6) . . . 2_665 ?
O4 V1 O14 Cu9 54.1(6) . . . . ?
O4 V1 O14 Cu10 -97.3(5) . . . . ?
O4 V1 O14 Cu12 -176.5(4) . . . . ?
O5 V2 O2 Cu1 41.2(6) . . . . ?
O5 V2 O2 Cu7 -150.8(4) . . . . ?
O5 V2 O6 V3 -12.3(7) . . . 3_565 ?
O5 V2 O6 V3 176.7(4) . . . . ?
O5 V2 O10 Cu8 27.0(6) . . . . ?
O5 V2 O10 Cu11 -53.1(4) . . . . ?
O5 V2 O10 Cu13 172.9(5) . . . . ?
O6 V2 O2 Cu1 -82.1(6) . . . . ?
O6 V2 O2 Cu7 85.9(5) . . . . ?
O6 V2 O5 Cu3 -130.2(7) . . . . ?
O6 V2 O5 Cu7 56.7(6) . . . 3_565 ?
O6 V2 O10 Cu8 145.8(4) . . . . ?
O6 V2 O10 Cu11 65.7(4) . . . . ?
O6 V2 O10 Cu13 -68.3(6) . . . . ?
O6 V3 O7 Cu13 -142.1(7) 2_665 . . . ?
O6 V3 O7 Cu13 -54.3(8) . . . . ?
O8 V1 O3 V4 176.8(4) . . . . ?
O8 V1 O3 V4 -15.0(7) . . . 2_665 ?
O8 V1 O4 Cu1 40.2(7) . . . . ?
O8 V1 O4 Cu5 -148.3(4) . . . . ?
O8 V1 O14 Cu9 174.3(5) . . . . ?
O8 V1 O14 Cu10 22.9(5) . . . . ?
O8 V1 O14 Cu12 -56.3(5) . . . . ?
O9 V3 O7 Cu13 129.5(7) . . . . ?
O9 P1 O13 V3 -39.1(9) 3_565 . . . ?
O9 P1 O17 Cu11 34.2(11) 3_565 . . . ?
O9 P1 C38 C8 52.9(13) 3_565 . . . ?
O9 P1 C38 C17 -69.7(13) 3_565 . . . ?
O9 P1 C38 C43 176.4(13) 3_565 . . . ?
O10 Cu11 O17 P1 71.5(10) . . . . ?
O10 V2 O2 Cu1 156.8(5) . . . . ?
O10 V2 O2 Cu7 -35.2(5) . . . . ?
O10 V2 O5 Cu3 -13.7(9) . . . . ?
O10 V2 O5 Cu7 173.2(5) . . . 3_565 ?
O10 V2 O6 V3 61.3(6) . . . . ?
O10 V2 O6 V3 -127.7(6) . . . 3_565 ?
O12 V4 O11 Cu9 36.6(7) . . . . ?
O12 P2 O16 Cu12 113.9(7) . . . . ?
O12 P2 O18 Cu9 -45.3(11) . . . . ?
O12 P2 C19 C15 48.0(16) . . . . ?
O12 P2 C19 C41 -67.2(17) . . . . ?
O12 P2 C19 C42 169.4(17) . . . . ?
O13 V3 O7 Cu13 33.7(8) . . . . ?
O13 P1 O17 Cu11 -93.9(10) . . . . ?
O13 P1 C38 C8 174.5(12) . . . . ?
O13 P1 C38 C17 51.9(13) . . . . ?
O13 P1 C38 C43 -62.0(15) . . . . ?
O14 V1 O3 V4 -131.4(5) . . . 2_665 ?
O14 V1 O3 V4 60.4(6) . . . . ?
O14 V1 O4 Cu1 157.6(5) . . . . ?
O14 V1 O4 Cu5 -30.9(5) . . . . ?
O14 V1 O8 Cu4 -6.8(7) . . . . ?
O14 V1 O8 Cu5 177.8(4) . . . 2_665 ?
O15 V4 O11 Cu9 125.3(6) . . . . ?
O16 P2 O12 V4 -83.0(10) . . . . ?
O16 P2 O18 Cu9 76.6(10) . . . . ?
O16 P2 C19 C15 -63.9(16) . . . . ?
O16 P2 C19 C41 -179.1(15) . . . . ?
O16 P2 C19 C42 57.4(19) . . . . ?
O17 P1 O13 V3 89.0(8) . . . . ?
O17 P1 C38 C8 -67.3(13) . . . . ?
O17 P1 C38 C17 170.1(12) . . . . ?
O17 P1 C38 C43 56.2(15) . . . . ?
O18 P2 O12 V4 43.2(12) . . . . ?
O18 P2 O16 Cu12 -14.2(9) . . . . ?
O18 P2 C19 C15 173.2(14) . . . . ?
O18 P2 C19 C41 58.0(17) . . . . ?
O18 P2 C19 C42 -65.4(19) . . . . ?
C1 C10 C21 C27 138(5) . . . . ?
C1 C10 C21 C34 -99(5) . . . . ?
C1 C10 C21 C36 13(6) . . . . ?
C2 Cu11 O17 P1 -101.7(11) . . . . ?
C3 Cu11 O17 P1 -141(3) . . . . ?
C3 C2 C12 C20 -2(10) . . . . ?
C3 C2 C12 C26 109(9) . . . . ?
C3 C2 C12 C30 -126(8) . . . . ?
C4 C5 C14 C24 -33(6) . . . . ?
C4 C5 C14 C29 -147(5) . . . . ?
C4 C5 C14 C31 90(6) . . . . ?
C6 C7 C33 C18 -40(6) . . . . ?
C6 C7 C33 C22 -166(5) . . . . ?
C6 C7 C33 C32 73(5) . . . . ?
C9 C13 C39 Cu2 -65(10) . . . . ?
C9 C13 C39 Cu3 107(9) . . . . ?
C12 C2 C3 Cu3 69(9) . . . . ?
C12 C2 C3 Cu8 -163(6) . . . . ?
C19 P2 O12 V4 163.0(10) . . . . ?
C19 P2 O16 Cu12 -133.7(8) . . . . ?
C19 P2 O18 Cu9 -163.8(9) . . . . ?
C23 C9 C13 Cu10 -165.4(19) . . . . ?
C23 C9 C13 C39 18(10) . . . . ?
C25 C16 C40 Cu12 48(2) . . . . ?
C25 C16 C40 C11 -135(9) . . . . ?
C28 C9 C13 Cu10 63(2) . . . . ?
C28 C9 C13 C39 -114(9) . . . . ?
C35 C9 C13 Cu10 -60(2) . . . . ?
C35 C9 C13 C39 123(9) . . . . ?
C37 C16 C40 Cu12 171(2) . . . . ?
C37 C16 C40 C11 -11(10) . . . . ?
C38 P1 O13 V3 -156.1(7) . . . . ?
C38 P1 O17 Cu11 149.6(9) . . . . ?
O19 V4 O11 Cu9 -109.3(15) . . . . ?
C44 C16 C40 Cu12 -76(2) . . . . ?
C44 C16 C40 C11 102(10) . . . . ?
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 0.421 -0.001 0.062 1794.6 68.2 '6.9 H2O'
2 -0.277 -0.086 0.228 1794.6 67.4 '6.9 H2O'
3 0.000 0.000 0.457 130.8 0.0 ?
4 -0.394 -0.508 0.562 1794.6 67.0 '6.9 H2O'
5 -0.341 -0.223 0.728 1794.6 67.8 '6.9 H2O'
6 0.000 0.000 0.957 130.8 0.0 ?
7 -0.539 0.138 0.395 1794.6 67.5 '6.9 H2O'
8 -0.836 -0.317 0.895 1794.6 66.7 '6.9 H2O'
9 0.333 0.667 0.624 130.8 0.0 ?
10 0.333 0.667 0.124 130.8 0.0 ?
11 0.667 0.333 0.290 130.8 0.0 ?
12 0.667 0.333 0.790 130.8 0.0 ?
