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#$Date: 2025-01-06 14:33:30 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297121 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/75/7717530.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_7717530
loop_
_publ_author_name
'Bilyachenko, Alexey N.'
'Khrustalev, Victor N.'
'Huang, Zhibin'
'Shul'pina, Lidia S.'
'Dorovatovskii, Pavel V.'
'Shubina, Elena S.'
'Ikonnikov, Nikolay S.'
'Lobanov, Nikolai N.'
'Ragimov, Karim'
'Sun, Di'
_publ_section_title
;
 An octanuclear 3-phenyl-5-(2-pyridyl)pyrazolate/phenylsilsesquioxane
 complex: synthesis, unique structure, and catalytic activity.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19102
_journal_page_last               19106
_journal_paper_doi               10.1039/d4dt02690j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C96 H76 Cu8 N4 O26 Si10'
_chemical_formula_sum            'C96 H76 Cu8 N4 O26 Si10'
_chemical_formula_weight         2490.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2024-08-05 deposited with the CCDC.	2024-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.432(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.8329(16)
_cell_length_b                   16.5280(15)
_cell_length_c                   20.4641(19)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.2
_cell_measurement_theta_min      2.6
_cell_volume                     5785.3(10)
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        iMosflm
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rayonix SX-165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.74500
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            86211
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        26.551
_diffrn_reflns_theta_max         31.002
_diffrn_reflns_theta_min         2.530
_exptl_absorpt_coefficient_mu    1.830
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       prism
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.592
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0042(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         15724
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.0761
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.08P)²+10P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.2159
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8805
_reflns_number_total             15724
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02690j3.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7717529--7717532.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717530
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.854
_shelx_estimated_absorpt_t_max   0.948
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
Cu1 Cu 0.49833(4) 0.42899(3) 0.55258(3) 0.05493(19) Uani 1 1 d . . . . .
Cu2 Cu 0.35150(4) 0.46997(3) 0.44641(3) 0.0577(2) Uani 1 1 d . . . . .
Cu3 Cu 0.19826(6) 0.50981(5) 0.34240(5) 0.0899(3) Uani 1 1 d . . . . .
Cu4 Cu 0.35250(4) 0.58839(4) 0.33205(3) 0.0599(2) Uani 1 1 d . . . . .
Si1 Si 0.49884(10) 0.50055(8) 0.69198(7) 0.0569(4) Uani 1 1 d . . . . .
Si2 Si 0.34375(10) 0.45878(8) 0.60098(8) 0.0570(4) Uani 1 1 d . . . . .
Si3 Si 0.23858(11) 0.56766(9) 0.50338(8) 0.0624(4) Uani 1 1 d . . . . .
Si4 Si 0.37277(10) 0.67292(8) 0.49105(8) 0.0569(4) Uani 1 1 d . . . . .
Si5 Si 0.52293(10) 0.63613(8) 0.59955(7) 0.0559(4) Uani 1 1 d . . . . .
O1 O 0.4038(2) 0.4896(2) 0.67161(19) 0.0619(9) Uani 1 1 d . . . . .
O2 O 0.2720(2) 0.5216(2) 0.5773(2) 0.0643(10) Uani 1 1 d . . . . .
O3 O 0.2908(2) 0.6491(2) 0.5057(2) 0.0626(9) Uani 1 1 d . . . . .
O4 O 0.4395(2) 0.6783(2) 0.56473(18) 0.0589(9) Uani 1 1 d . . . . .
O5 O 0.5199(2) 0.59083(19) 0.67011(17) 0.0577(9) Uani 1 1 d . . . . .
O6 O 0.5349(2) 0.4333(2) 0.65209(18) 0.0585(9) Uani 1 1 d . . . . .
O7 O 0.3905(2) 0.4564(2) 0.54405(18) 0.0581(9) Uani 1 1 d . . . . .
O8 O 0.2461(2) 0.5071(2) 0.4435(2) 0.0629(9) Uani 1 1 d . . . . .
O9 O 0.3988(2) 0.60502(19) 0.44503(18) 0.0553(8) Uani 1 1 d . . . . .
O10 O 0.5423(2) 0.57168(19) 0.54675(18) 0.0565(9) Uani 1 1 d . . . . .
O11 O 0.3200(2) 0.4774(2) 0.34787(18) 0.0588(9) Uani 1 1 d . . . . .
H11O H 0.3502 0.4441 0.3313 0.088 Uiso 1 1 d R U . . .
O12 O 0.1402(4) 0.5064(4) 0.2509(4) 0.121(2) Uani 1 1 d . . . . .
O13 O 0.2448(3) 0.6158(3) 0.3280(2) 0.0785(12) Uani 1 1 d . . . . .
N1 N 0.1542(5) 0.4021(4) 0.3482(4) 0.105(2) Uani 1 1 d . . . . .
N2 N 0.3500(3) 0.6893(2) 0.2806(2) 0.0585(11) Uani 1 1 d . . . . .
C1 C 0.5391(4) 0.4852(3) 0.7845(3) 0.0657(15) Uani 1 1 d . . . . .
C2 C 0.6126(5) 0.5078(4) 0.8201(3) 0.0794(19) Uani 1 1 d . . . . .
H2 H 0.6433 0.5379 0.7976 0.095 Uiso 1 1 calc R U . . .
C3 C 0.6439(6) 0.4882(5) 0.8880(4) 0.098(2) Uani 1 1 d . . . . .
H3 H 0.6957 0.5039 0.9117 0.117 Uiso 1 1 calc R U . . .
C4 C 0.5974(6) 0.4444(4) 0.9213(4) 0.098(3) Uani 1 1 d . . . . .
H4 H 0.6174 0.4315 0.9683 0.117 Uiso 1 1 calc R U . . .
C5 C 0.5247(5) 0.4209(4) 0.8866(3) 0.0806(19) Uani 1 1 d . . . . .
H5 H 0.4937 0.3910 0.9090 0.097 Uiso 1 1 calc R U . . .
C6 C 0.4958(5) 0.4397(4) 0.8202(3) 0.0739(17) Uani 1 1 d . . . . .
H6 H 0.4447 0.4219 0.7965 0.089 Uiso 1 1 calc R U . . .
C7 C 0.3070(4) 0.3563(3) 0.6114(3) 0.0629(14) Uani 1 1 d . . . . .
C8 C 0.3596(4) 0.2906(3) 0.6216(3) 0.0706(16) Uani 1 1 d . . . . .
H8 H 0.4130 0.3008 0.6247 0.085 Uiso 1 1 calc R U . . .
C9 C 0.3360(5) 0.2123(4) 0.6273(4) 0.0844(19) Uani 1 1 d . . . . .
H9 H 0.3725 0.1691 0.6336 0.101 Uiso 1 1 calc R U . . .
C10 C 0.2608(5) 0.1977(5) 0.6238(5) 0.099(2) Uani 1 1 d . . . . .
H10 H 0.2443 0.1439 0.6286 0.118 Uiso 1 1 calc R U . . .
C11 C 0.2069(5) 0.2609(5) 0.6132(5) 0.113(3) Uani 1 1 d . . . . .
H11 H 0.1537 0.2502 0.6105 0.136 Uiso 1 1 calc R U . . .
C12 C 0.2313(5) 0.3397(4) 0.6066(4) 0.090(2) Uani 1 1 d . . . . .
H12 H 0.1942 0.3824 0.5985 0.108 Uiso 1 1 calc R U . . .
C13 C 0.1388(2) 0.60082(17) 0.49921(14) 0.0665(14) Uani 1 1 d D . . . .
C14 C 0.1208(3) 0.6245(5) 0.5584(2) 0.1228(19) Uani 0.6 1 d D . P A 1
H14 H 0.1600 0.6235 0.6009 0.147 Uiso 0.6 1 calc R U P A 1
C15 C 0.0452(4) 0.6496(6) 0.5553(3) 0.1228(19) Uani 0.6 1 d D . P A 1
H15 H 0.0330 0.6657 0.5957 0.147 Uiso 0.6 1 calc R U P A 1
C14A C 0.0787(3) 0.5441(3) 0.4894(6) 0.1228(19) Uani 0.4 1 d D . P A 2
H14A H 0.0893 0.4884 0.4848 0.147 Uiso 0.4 1 calc R U P A 2
C15A C 0.0030(3) 0.5692(4) 0.4862(6) 0.1228(19) Uani 0.4 1 d D . P A 2
H15A H -0.0379 0.5306 0.4795 0.147 Uiso 0.4 1 calc R U P A 2
C16 C -0.0125(3) 0.6511(4) 0.4929(3) 0.1228(19) Uani 1 1 d D . . . .
H16 H -0.0640 0.6682 0.4908 0.147 Uiso 1 1 calc R U . A 1
C17 C 0.0054(3) 0.6275(6) 0.4336(3) 0.1228(19) Uani 0.6 1 d D . P A 1
H17 H -0.0339 0.6285 0.3911 0.147 Uiso 0.6 1 calc R U P A 1
C18 C 0.0810(3) 0.6023(6) 0.4367(2) 0.1228(19) Uani 0.6 1 d D . P A 1
H18 H 0.0932 0.5862 0.3963 0.147 Uiso 0.6 1 calc R U P A 1
C17A C 0.0476(4) 0.7078(3) 0.5027(6) 0.1228(19) Uani 0.4 1 d D . P A 2
H17A H 0.0371 0.7635 0.5073 0.147 Uiso 0.4 1 calc R U P A 2
C18A C 0.1232(4) 0.6827(3) 0.5059(6) 0.1228(19) Uani 0.4 1 d D . P A 2
H18A H 0.1642 0.7213 0.5126 0.147 Uiso 0.4 1 calc R U P A 2
C19 C 0.3620(4) 0.7734(3) 0.4493(3) 0.0660(15) Uani 1 1 d . . . . .
C20 C 0.2900(5) 0.8128(4) 0.4279(4) 0.085(2) Uani 1 1 d . . . . .
H20 H 0.2450 0.7892 0.4362 0.103 Uiso 1 1 calc R U . . .
C21 C 0.2843(6) 0.8877(5) 0.3940(5) 0.104(3) Uani 1 1 d . . . . .
H21 H 0.2356 0.9152 0.3798 0.125 Uiso 1 1 calc R U . . .
C22 C 0.3502(6) 0.9207(4) 0.3817(4) 0.098(3) Uani 1 1 d . . . . .
H22 H 0.3462 0.9710 0.3584 0.117 Uiso 1 1 calc R U . . .
C23 C 0.4190(5) 0.8835(4) 0.4019(4) 0.088(2) Uani 1 1 d . . . . .
H23 H 0.4637 0.9073 0.3932 0.105 Uiso 1 1 calc R U . . .
C24 C 0.4256(5) 0.8101(3) 0.4354(3) 0.0758(17) Uani 1 1 d . . . . .
H24 H 0.4751 0.7841 0.4493 0.091 Uiso 1 1 calc R U . . .
C25 C 0.5990(4) 0.7150(3) 0.6207(3) 0.0616(13) Uani 1 1 d . . . . .
C26 C 0.6270(4) 0.7466(4) 0.5692(3) 0.0731(16) Uani 1 1 d . . . . .
H26 H 0.6092 0.7240 0.5247 0.088 Uiso 1 1 calc R U . . .
C27 C 0.6793(5) 0.8091(5) 0.5803(5) 0.092(2) Uani 1 1 d . . . . .
H27 H 0.6959 0.8315 0.5440 0.111 Uiso 1 1 calc R U . . .
C28 C 0.7084(5) 0.8400(5) 0.6477(5) 0.099(2) Uani 1 1 d . . . . .
H28 H 0.7447 0.8834 0.6564 0.119 Uiso 1 1 calc R U . . .
C29 C 0.6846(5) 0.8079(5) 0.7000(4) 0.092(2) Uani 1 1 d . . . . .
H29 H 0.7057 0.8275 0.7451 0.110 Uiso 1 1 calc R U . . .
C30 C 0.6287(4) 0.7455(4) 0.6867(3) 0.0760(17) Uani 1 1 d . . . . .
H30 H 0.6111 0.7240 0.7228 0.091 Uiso 1 1 calc R U . . .
C31 C 0.1602(6) 0.3527(6) 0.3998(6) 0.1248(11) Uani 1 1 d . . . . .
H31 H 0.1862 0.3713 0.4444 0.150 Uiso 1 1 calc R U . . .
C32 C 0.1296(6) 0.2733(6) 0.3920(6) 0.1248(11) Uani 1 1 d . . . . .
H32 H 0.1364 0.2375 0.4295 0.150 Uiso 1 1 calc R U . . .
C33 C 0.0901(6) 0.2513(7) 0.3279(6) 0.1248(11) Uani 1 1 d . . . . .
H33 H 0.0668 0.1992 0.3220 0.150 Uiso 1 1 calc R U . . .
C34 C 0.0810(7) 0.2964(6) 0.2722(6) 0.1248(11) Uani 1 1 d . . . . .
C35 C 0.0407(6) 0.2792(7) 0.2028(6) 0.1248(11) Uani 1 1 d . . . . .
H35 H 0.0175 0.2275 0.1909 0.150 Uiso 1 1 calc R U . . .
C36 C 0.0351(6) 0.3357(6) 0.1534(6) 0.1248(11) Uani 1 1 d . . . . .
H36 H 0.0071 0.3227 0.1078 0.150 Uiso 1 1 calc R U . . .
C37 C 0.0678(6) 0.4095(6) 0.1671(6) 0.1248(11) Uani 1 1 d . . . . .
H37 H 0.0627 0.4460 0.1302 0.150 Uiso 1 1 calc R U . . .
C38 C 0.1081(7) 0.4352(7) 0.2310(6) 0.1248(11) Uani 1 1 d . . . . .
C39 C 0.1143(7) 0.3772(6) 0.2842(6) 0.1248(11) Uani 1 1 d . . . . .
C40 C 0.4045(4) 0.7217(3) 0.2590(3) 0.0711(16) Uani 1 1 d . . . . .
H40 H 0.4543 0.6964 0.2683 0.085 Uiso 1 1 calc R U . . .
C41 C 0.3899(6) 0.7957(4) 0.2210(4) 0.093(2) Uani 1 1 d . . . . .
H41 H 0.4292 0.8187 0.2037 0.112 Uiso 1 1 calc R U . . .
C42 C 0.3210(6) 0.8320(5) 0.2102(5) 0.108(3) Uani 1 1 d . . . . .
H42 H 0.3121 0.8820 0.1864 0.130 Uiso 1 1 calc R U . . .
C43 C 0.2618(5) 0.7982(5) 0.2331(5) 0.111(3) Uani 1 1 d . . . . .
C44 C 0.1815(6) 0.8312(7) 0.2217(7) 0.146(3) Uani 1 1 d . . . . .
H44 H 0.1660 0.8796 0.1965 0.175 Uiso 1 1 calc R U . . .
C45 C 0.1313(6) 0.7902(7) 0.2484(7) 0.146(3) Uani 1 1 d . . . . .
H45 H 0.0815 0.8137 0.2438 0.175 Uiso 1 1 calc R U . . .
C46 C 0.1475(6) 0.7160(7) 0.2823(7) 0.146(3) Uani 1 1 d . . . . .
H46 H 0.1087 0.6886 0.2976 0.175 Uiso 1 1 calc R U . . .
C47 C 0.2215(4) 0.6836(4) 0.2930(4) 0.0842(19) Uani 1 1 d . . . . .
C48 C 0.2775(4) 0.7250(4) 0.2678(3) 0.0729(16) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0026 0.0018 '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 0.0069 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0121 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0898 0.0778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3116 1.3815 '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
O9 Cu1 O7 174.97(15) 3_666 . ?
O9 Cu1 O10 95.50(15) 3_666 3_666 ?
O7 Cu1 O10 80.85(15) . 3_666 ?
O9 Cu1 O6 87.05(16) 3_666 . ?
O7 Cu1 O6 96.66(16) . . ?
O10 Cu1 O6 177.24(15) 3_666 . ?
O7 Cu2 O11 174.87(16) . . ?
O7 Cu2 O8 97.40(16) . . ?
O11 Cu2 O8 87.46(17) . . ?
O7 Cu2 O10 80.19(15) . 3_666 ?
O11 Cu2 O10 94.90(16) . 3_666 ?
O8 Cu2 O10 176.92(15) . 3_666 ?
O7 Cu2 O9 95.49(14) . . ?
O11 Cu2 O9 85.88(13) . . ?
O8 Cu2 O9 92.60(14) . . ?
O10 Cu2 O9 89.54(13) 3_666 . ?
O12 Cu3 N1 85.1(3) . . ?
O12 Cu3 O13 90.8(2) . . ?
N1 Cu3 O13 174.4(3) . . ?
O12 Cu3 O8 171.4(2) . . ?
N1 Cu3 O8 88.8(3) . . ?
O13 Cu3 O8 95.66(18) . . ?
O12 Cu3 O11 107.6(2) . . ?
N1 Cu3 O11 100.4(2) . . ?
O13 Cu3 O11 77.10(16) . . ?
O8 Cu3 O11 79.44(15) . . ?
O13 Cu4 N2 84.69(19) . . ?
O13 Cu4 O6 172.69(18) . 3_666 ?
N2 Cu4 O6 96.33(18) . 3_666 ?
O13 Cu4 O11 83.78(17) . . ?
N2 Cu4 O11 155.66(18) . . ?
O6 Cu4 O11 97.83(15) 3_666 . ?
O13 Cu4 O9 94.93(17) . . ?
N2 Cu4 O9 113.22(16) . . ?
O6 Cu4 O9 77.99(14) 3_666 . ?
O11 Cu4 O9 89.10(13) . . ?
O6 Si1 O5 109.59(19) . . ?
O6 Si1 O1 109.1(2) . . ?
O5 Si1 O1 109.4(2) . . ?
O6 Si1 C1 109.2(2) . . ?
O5 Si1 C1 110.8(2) . . ?
O1 Si1 C1 108.7(3) . . ?
O2 Si2 O7 109.1(2) . . ?
O2 Si2 O1 109.5(2) . . ?
O7 Si2 O1 107.8(2) . . ?
O2 Si2 C7 110.3(3) . . ?
O7 Si2 C7 109.4(2) . . ?
O1 Si2 C7 110.6(2) . . ?
O8 Si3 O3 111.3(2) . . ?
O8 Si3 O2 108.9(2) . . ?
O3 Si3 O2 107.5(2) . . ?
O8 Si3 C13 115.84(19) . . ?
O3 Si3 C13 107.00(17) . . ?
O2 Si3 C13 105.93(18) . . ?
O9 Si4 O3 111.2(2) . . ?
O9 Si4 O4 108.7(2) . . ?
O3 Si4 O4 107.5(2) . . ?
O9 Si4 C19 111.3(2) . . ?
O3 Si4 C19 108.8(3) . . ?
O4 Si4 C19 109.2(2) . . ?
O4 Si5 O10 109.4(2) . . ?
O4 Si5 O5 109.2(2) . . ?
O10 Si5 O5 110.65(18) . . ?
O4 Si5 C25 108.9(2) . . ?
O10 Si5 C25 109.9(2) . . ?
O5 Si5 C25 108.7(2) . . ?
Si2 O1 Si1 129.6(2) . . ?
Si2 O2 Si3 128.6(3) . . ?
Si4 O3 Si3 137.1(2) . . ?
Si5 O4 Si4 136.2(2) . . ?
Si1 O5 Si5 136.6(2) . . ?
Si1 O6 Cu1 119.2(2) . . ?
Si1 O6 Cu4 125.0(2) . 3_666 ?
Cu1 O6 Cu4 100.91(16) . 3_666 ?
Si2 O7 Cu2 129.4(2) . . ?
Si2 O7 Cu1 130.1(2) . . ?
Cu2 O7 Cu1 100.26(16) . . ?
Si3 O8 Cu2 117.1(2) . . ?
Si3 O8 Cu3 131.8(2) . . ?
Cu2 O8 Cu3 99.36(17) . . ?
Si4 O9 Cu1 128.5(2) . 3_666 ?
Si4 O9 Cu4 127.2(2) . . ?
Cu1 O9 Cu4 93.50(14) 3_666 . ?
Si4 O9 Cu2 118.81(18) . . ?
Cu1 O9 Cu2 93.69(13) 3_666 . ?
Cu4 O9 Cu2 82.50(12) . . ?
Si5 O10 Cu1 127.6(2) . 3_666 ?
Si5 O10 Cu2 124.1(2) . 3_666 ?
Cu1 O10 Cu2 97.88(15) 3_666 3_666 ?
Cu2 O11 Cu4 102.51(16) . . ?
Cu2 O11 Cu3 93.41(15) . . ?
Cu4 O11 Cu3 95.49(15) . . ?
Cu2 O11 H11O 108.9 . . ?
Cu4 O11 H11O 105.7 . . ?
Cu3 O11 H11O 144.5 . . ?
C38 O12 Cu3 113.9(7) . . ?
C47 O13 Cu4 111.8(4) . . ?
C47 O13 Cu3 137.6(5) . . ?
Cu4 O13 Cu3 103.6(2) . . ?
C31 N1 C39 119.1(9) . . ?
C31 N1 Cu3 131.9(7) . . ?
C39 N1 Cu3 108.9(7) . . ?
C40 N2 C48 121.0(5) . . ?
C40 N2 Cu4 129.0(4) . . ?
C48 N2 Cu4 110.0(4) . . ?
C2 C1 C6 116.9(6) . . ?
C2 C1 Si1 123.4(5) . . ?
C6 C1 Si1 119.4(5) . . ?
C1 C2 C3 122.0(7) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 118.7(8) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 120.0(7) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.3(7) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 122.2(7) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
C12 C7 C8 117.5(6) . . ?
C12 C7 Si2 123.8(5) . . ?
C8 C7 Si2 118.7(5) . . ?
C9 C8 C7 122.0(7) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C10 C9 C8 119.3(7) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 120.5(7) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 119.7(8) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C7 C12 C11 121.1(7) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14A C13 C18A 119.95(18) . . ?
C14 C13 C18 119.89(18) . . ?
C14A C13 Si3 119.99(12) . . ?
C14 C13 Si3 120.04(12) . . ?
C18A C13 Si3 120.05(12) . . ?
C18 C13 Si3 120.07(12) . . ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C13 C14A C15A 120.0(2) . . ?
C13 C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C14A C15A C16 120.0(2) . . ?
C14A C15A H15A 120.0 . . ?
C16 C15A H15A 120.0 . . ?
C15 C16 C17 119.97(18) . . ?
C17A C16 C15A 119.93(18) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C16 C17A C18A 120.0(2) . . ?
C16 C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C13 C18A C17A 120.1(2) . . ?
C13 C18A H18A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C24 C19 C20 117.8(6) . . ?
C24 C19 Si4 120.3(5) . . ?
C20 C19 Si4 121.9(5) . . ?
C19 C20 C21 119.8(8) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 119.3(8) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C21 121.2(7) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 120.1(8) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 121.8(7) . . ?
C23 C24 H24 119.1 . . ?
C19 C24 H24 119.1 . . ?
C26 C25 C30 118.5(6) . . ?
C26 C25 Si5 119.1(5) . . ?
C30 C25 Si5 122.4(5) . . ?
C27 C26 C25 122.1(7) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
C26 C27 C28 118.5(7) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C29 C28 C27 120.8(7) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 119.6(7) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C25 C30 C29 120.4(6) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
N1 C31 C32 122.9(11) . . ?
N1 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
C33 C32 C31 116.0(11) . . ?
C33 C32 H32 122.0 . . ?
C31 C32 H32 122.0 . . ?
C34 C33 C32 125.8(11) . . ?
C34 C33 H33 117.1 . . ?
C32 C33 H33 117.1 . . ?
C33 C34 C35 130.2(11) . . ?
C33 C34 C39 115.1(11) . . ?
C35 C34 C39 114.7(11) . . ?
C36 C35 C34 120.9(10) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C37 C36 C35 122.0(12) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 124.0(12) . . ?
C36 C37 H37 118.0 . . ?
C38 C37 H37 118.0 . . ?
O12 C38 C37 129.4(11) . . ?
O12 C38 C39 115.4(10) . . ?
C37 C38 C39 115.2(10) . . ?
N1 C39 C38 115.9(9) . . ?
N1 C39 C34 121.0(11) . . ?
C38 C39 C34 123.1(11) . . ?
N2 C40 C41 120.0(7) . . ?
N2 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.6(7) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C41 C42 C43 121.2(7) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C48 C43 C42 117.4(8) . . ?
C48 C43 C44 116.4(8) . . ?
C42 C43 C44 126.2(8) . . ?
C45 C44 C43 118.0(9) . . ?
C45 C44 H44 121.0 . . ?
C43 C44 H44 121.0 . . ?
C44 C45 C46 124.9(10) . . ?
C44 C45 H45 117.6 . . ?
C46 C45 H45 117.6 . . ?
C47 C46 C45 118.1(10) . . ?
C47 C46 H46 121.0 . . ?
C45 C46 H46 121.0 . . ?
O13 C47 C46 123.3(7) . . ?
O13 C47 C48 117.1(6) . . ?
C46 C47 C48 119.6(7) . . ?
N2 C48 C43 120.8(7) . . ?
N2 C48 C47 116.3(5) . . ?
C43 C48 C47 122.9(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 O9 1.907(4) 3_666 ?
Cu1 O7 1.935(4) . ?
Cu1 O10 1.955(4) 3_666 ?
Cu1 O6 1.956(4) . ?
Cu1 Cu2 2.9693(11) . ?
Cu1 Cu4 3.0298(11) 3_666 ?
Cu2 O7 1.934(4) . ?
Cu2 O11 1.938(4) . ?
Cu2 O8 1.962(4) . ?
Cu2 O10 1.982(4) 3_666 ?
Cu2 O9 2.389(3) . ?
Cu2 Cu3 3.0234(14) . ?
Cu2 Cu4 3.0549(9) . ?
Cu3 O12 1.867(7) . ?
Cu3 N1 1.964(7) . ?
Cu3 O13 1.995(4) . ?
Cu3 O8 2.003(4) . ?
Cu3 O11 2.208(4) . ?
Cu4 O13 1.952(5) . ?
Cu4 N2 1.966(4) . ?
Cu4 O6 1.973(4) 3_666 ?
Cu4 O11 1.979(3) . ?
Cu4 O9 2.241(4) . ?
Si1 O6 1.617(4) . ?
Si1 O5 1.631(4) . ?
Si1 O1 1.637(5) . ?
Si1 C1 1.843(6) . ?
Si2 O2 1.612(4) . ?
Si2 O7 1.613(4) . ?
Si2 O1 1.619(4) . ?
Si2 C7 1.849(6) . ?
Si3 O8 1.617(4) . ?
Si3 O3 1.629(4) . ?
Si3 O2 1.647(4) . ?
Si3 C13 1.840(5) . ?
Si4 O9 1.615(4) . ?
Si4 O3 1.622(4) . ?
Si4 O4 1.638(4) . ?
Si4 C19 1.853(5) . ?
Si5 O4 1.615(4) . ?
Si5 O10 1.623(4) . ?
Si5 O5 1.641(4) . ?
Si5 C25 1.842(6) . ?
O11 H11O 0.9000 . ?
O12 C38 1.322(11) . ?
O13 C47 1.332(8) . ?
N1 C31 1.316(12) . ?
N1 C39 1.365(12) . ?
N2 C40 1.292(7) . ?
N2 C48 1.377(8) . ?
C1 C2 1.358(9) . ?
C1 C6 1.421(8) . ?
C2 C3 1.380(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.415(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.347(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.344(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.355(9) . ?
C7 C8 1.411(8) . ?
C8 C9 1.376(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.345(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14A 1.395(3) . ?
C13 C14 1.394(3) . ?
C13 C18A 1.395(3) . ?
C13 C18 1.397(3) . ?
C14 C15 1.395(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(3) . ?
C15 H15 0.9500 . ?
C14A C15A 1.395(3) . ?
C14A H14A 0.9500 . ?
C15A C16 1.397(3) . ?
C15A H15A 0.9500 . ?
C16 C17A 1.395(3) . ?
C16 C17 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C17A C18A 1.395(3) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19 C24 1.383(9) . ?
C19 C20 1.395(9) . ?
C20 C21 1.408(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.330(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.391(8) . ?
C25 C30 1.398(8) . ?
C26 C27 1.367(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.423(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.365(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.406(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.412(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.351(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.332(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.427(14) . ?
C34 C39 1.454(14) . ?
C35 C36 1.358(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.349(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.368(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.431(15) . ?
C40 C41 1.434(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.327(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(12) . ?
C42 H42 0.9500 . ?
C43 C48 1.392(9) . ?
C43 C44 1.487(13) . ?
C44 C45 1.355(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.400(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.422(9) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11O O5 0.90 2.40 3.187(5) 147 3_666
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Si2 O1 Si1 -130.3(3) . . . . ?
O7 Si2 O1 Si1 -11.7(4) . . . . ?
C7 Si2 O1 Si1 107.9(3) . . . . ?
O6 Si1 O1 Si2 -31.7(4) . . . . ?
O5 Si1 O1 Si2 88.1(3) . . . . ?
C1 Si1 O1 Si2 -150.8(3) . . . . ?
O7 Si2 O2 Si3 9.1(4) . . . . ?
O1 Si2 O2 Si3 126.9(3) . . . . ?
C7 Si2 O2 Si3 -111.2(3) . . . . ?
O8 Si3 O2 Si2 35.5(4) . . . . ?
O3 Si3 O2 Si2 -85.2(3) . . . . ?
C13 Si3 O2 Si2 160.7(3) . . . . ?
O9 Si4 O3 Si3 19.1(4) . . . . ?
O4 Si4 O3 Si3 -99.9(4) . . . . ?
C19 Si4 O3 Si3 142.0(4) . . . . ?
O8 Si3 O3 Si4 -33.4(5) . . . . ?
O2 Si3 O3 Si4 85.7(4) . . . . ?
C13 Si3 O3 Si4 -160.9(3) . . . . ?
O10 Si5 O4 Si4 -1.2(4) . . . . ?
O5 Si5 O4 Si4 -122.5(3) . . . . ?
C25 Si5 O4 Si4 118.9(4) . . . . ?
O9 Si4 O4 Si5 2.8(4) . . . . ?
O3 Si4 O4 Si5 123.3(3) . . . . ?
C19 Si4 O4 Si5 -118.8(4) . . . . ?
O6 Si1 O5 Si5 40.7(4) . . . . ?
O1 Si1 O5 Si5 -78.9(4) . . . . ?
C1 Si1 O5 Si5 161.3(4) . . . . ?
O4 Si5 O5 Si1 92.0(4) . . . . ?
O10 Si5 O5 Si1 -28.6(5) . . . . ?
C25 Si5 O5 Si1 -149.3(4) . . . . ?
O5 Si1 O6 Cu1 -62.4(3) . . . . ?
O1 Si1 O6 Cu1 57.4(3) . . . . ?
C1 Si1 O6 Cu1 176.1(3) . . . . ?
O5 Si1 O6 Cu4 68.5(3) . . . 3_666 ?
O1 Si1 O6 Cu4 -171.7(2) . . . 3_666 ?
C1 Si1 O6 Cu4 -53.0(3) . . . 3_666 ?
O2 Si2 O7 Cu2 -32.5(3) . . . . ?
O1 Si2 O7 Cu2 -151.3(3) . . . . ?
C7 Si2 O7 Cu2 88.3(3) . . . . ?
O2 Si2 O7 Cu1 154.3(3) . . . . ?
O1 Si2 O7 Cu1 35.4(3) . . . . ?
C7 Si2 O7 Cu1 -84.9(3) . . . . ?
O3 Si3 O8 Cu2 57.7(3) . . . . ?
O2 Si3 O8 Cu2 -60.5(3) . . . . ?
C13 Si3 O8 Cu2 -179.73(16) . . . . ?
O3 Si3 O8 Cu3 -76.9(4) . . . . ?
O2 Si3 O8 Cu3 164.9(3) . . . . ?
C13 Si3 O8 Cu3 45.7(4) . . . . ?
O3 Si4 O9 Cu1 -146.7(2) . . . 3_666 ?
O4 Si4 O9 Cu1 -28.5(3) . . . 3_666 ?
C19 Si4 O9 Cu1 91.8(3) . . . 3_666 ?
O3 Si4 O9 Cu4 78.7(3) . . . . ?
O4 Si4 O9 Cu4 -163.1(2) . . . . ?
C19 Si4 O9 Cu4 -42.8(4) . . . . ?
O3 Si4 O9 Cu2 -24.6(3) . . . . ?
O4 Si4 O9 Cu2 93.6(2) . . . . ?
C19 Si4 O9 Cu2 -146.1(3) . . . . ?
O4 Si5 O10 Cu1 23.9(3) . . . 3_666 ?
O5 Si5 O10 Cu1 144.3(3) . . . 3_666 ?
C25 Si5 O10 Cu1 -95.6(3) . . . 3_666 ?
O4 Si5 O10 Cu2 160.7(2) . . . 3_666 ?
O5 Si5 O10 Cu2 -78.9(3) . . . 3_666 ?
C25 Si5 O10 Cu2 41.2(3) . . . 3_666 ?
N1 Cu3 O12 C38 -8.7(7) . . . . ?
O13 Cu3 O12 C38 167.5(7) . . . . ?
O11 Cu3 O12 C38 90.8(7) . . . . ?
O6 Si1 C1 C2 76.6(6) . . . . ?
O5 Si1 C1 C2 -44.2(6) . . . . ?
O1 Si1 C1 C2 -164.5(5) . . . . ?
O6 Si1 C1 C6 -96.0(5) . . . . ?
O5 Si1 C1 C6 143.2(4) . . . . ?
O1 Si1 C1 C6 22.9(5) . . . . ?
C6 C1 C2 C3 -0.5(10) . . . . ?
Si1 C1 C2 C3 -173.3(6) . . . . ?
C1 C2 C3 C4 -0.9(12) . . . . ?
C2 C3 C4 C5 1.6(12) . . . . ?
C3 C4 C5 C6 -0.7(12) . . . . ?
C4 C5 C6 C1 -0.9(10) . . . . ?
C2 C1 C6 C5 1.5(9) . . . . ?
Si1 C1 C6 C5 174.6(5) . . . . ?
O2 Si2 C7 C12 -6.4(7) . . . . ?
O7 Si2 C7 C12 -126.4(6) . . . . ?
O1 Si2 C7 C12 114.9(6) . . . . ?
O2 Si2 C7 C8 170.3(4) . . . . ?
O7 Si2 C7 C8 50.3(5) . . . . ?
O1 Si2 C7 C8 -68.4(5) . . . . ?
C12 C7 C8 C9 -0.7(10) . . . . ?
Si2 C7 C8 C9 -177.6(5) . . . . ?
C7 C8 C9 C10 -0.7(11) . . . . ?
C8 C9 C10 C11 1.3(13) . . . . ?
C9 C10 C11 C12 -0.3(15) . . . . ?
C8 C7 C12 C11 1.6(11) . . . . ?
Si2 C7 C12 C11 178.4(7) . . . . ?
C10 C11 C12 C7 -1.2(14) . . . . ?
O8 Si3 C13 C14A 48.4(6) . . . . ?
O3 Si3 C13 C14A 173.2(6) . . . . ?
O2 Si3 C13 C14A -72.4(6) . . . . ?
O8 Si3 C13 C14 154.4(4) . . . . ?
O3 Si3 C13 C14 -80.8(4) . . . . ?
O2 Si3 C13 C14 33.7(4) . . . . ?
O8 Si3 C13 C18A -131.6(6) . . . . ?
O3 Si3 C13 C18A -6.8(6) . . . . ?
O2 Si3 C13 C18A 107.6(6) . . . . ?
O8 Si3 C13 C18 -25.6(4) . . . . ?
O3 Si3 C13 C18 99.2(4) . . . . ?
O2 Si3 C13 C18 -146.4(4) . . . . ?
O9 Si4 C19 C24 -61.4(6) . . . . ?
O3 Si4 C19 C24 175.8(5) . . . . ?
O4 Si4 C19 C24 58.7(5) . . . . ?
O9 Si4 C19 C20 115.5(5) . . . . ?
O3 Si4 C19 C20 -7.4(6) . . . . ?
O4 Si4 C19 C20 -124.5(5) . . . . ?
C24 C19 C20 C21 -0.6(10) . . . . ?
Si4 C19 C20 C21 -177.5(6) . . . . ?
C19 C20 C21 C22 0.8(12) . . . . ?
C20 C21 C22 C23 -0.7(13) . . . . ?
C21 C22 C23 C24 0.4(12) . . . . ?
C22 C23 C24 C19 -0.3(11) . . . . ?
C20 C19 C24 C23 0.4(10) . . . . ?
Si4 C19 C24 C23 177.3(5) . . . . ?
O4 Si5 C25 C26 -78.1(5) . . . . ?
O10 Si5 C25 C26 41.7(5) . . . . ?
O5 Si5 C25 C26 163.0(5) . . . . ?
O4 Si5 C25 C30 100.6(5) . . . . ?
O10 Si5 C25 C30 -139.5(5) . . . . ?
O5 Si5 C25 C30 -18.3(6) . . . . ?
C30 C25 C26 C27 -3.5(10) . . . . ?
Si5 C25 C26 C27 175.3(6) . . . . ?
C25 C26 C27 C28 2.9(11) . . . . ?
C26 C27 C28 C29 0.0(12) . . . . ?
C27 C28 C29 C30 -2.2(13) . . . . ?
C26 C25 C30 C29 1.2(10) . . . . ?
Si5 C25 C30 C29 -177.6(6) . . . . ?
C28 C29 C30 C25 1.6(12) . . . . ?
C39 N1 C31 C32 2.5(16) . . . . ?
Cu3 N1 C31 C32 -173.5(8) . . . . ?
N1 C31 C32 C33 -2.9(16) . . . . ?
C31 C32 C33 C34 3.3(18) . . . . ?
C32 C33 C34 C35 -179.9(11) . . . . ?
C32 C33 C34 C39 -3.0(18) . . . . ?
C33 C34 C35 C36 176.7(12) . . . . ?
C39 C34 C35 C36 -0.2(16) . . . . ?
C34 C35 C36 C37 1.0(18) . . . . ?
C35 C36 C37 C38 -1.2(18) . . . . ?
Cu3 O12 C38 C37 -174.0(10) . . . . ?
Cu3 O12 C38 C39 8.0(12) . . . . ?
C36 C37 C38 O12 -177.5(11) . . . . ?
C36 C37 C38 C39 0.6(17) . . . . ?
C31 N1 C39 C38 178.0(10) . . . . ?
Cu3 N1 C39 C38 -5.2(12) . . . . ?
C31 N1 C39 C34 -2.2(16) . . . . ?
Cu3 N1 C39 C34 174.7(8) . . . . ?
O12 C38 C39 N1 -1.5(15) . . . . ?
C37 C38 C39 N1 -179.9(9) . . . . ?
O12 C38 C39 C34 178.6(10) . . . . ?
C37 C38 C39 C34 0.3(17) . . . . ?
C33 C34 C39 N1 2.3(16) . . . . ?
C35 C34 C39 N1 179.7(10) . . . . ?
C33 C34 C39 C38 -177.8(11) . . . . ?
C35 C34 C39 C38 -0.4(16) . . . . ?
C48 N2 C40 C41 -0.1(9) . . . . ?
Cu4 N2 C40 C41 178.9(5) . . . . ?
N2 C40 C41 C42 2.3(12) . . . . ?
C40 C41 C42 C43 -2.2(15) . . . . ?
C41 C42 C43 C48 0.1(15) . . . . ?
C41 C42 C43 C44 -177.4(11) . . . . ?
C48 C43 C44 C45 3.0(17) . . . . ?
C42 C43 C44 C45 -179.5(12) . . . . ?
C43 C44 C45 C46 -4(2) . . . . ?
C44 C45 C46 C47 4(2) . . . . ?
Cu4 O13 C47 C46 179.6(9) . . . . ?
Cu3 O13 C47 C46 35.0(13) . . . . ?
Cu4 O13 C47 C48 -2.4(8) . . . . ?
Cu3 O13 C47 C48 -147.0(5) . . . . ?
C45 C46 C47 O13 176.1(11) . . . . ?
C45 C46 C47 C48 -1.8(17) . . . . ?
C40 N2 C48 C43 -2.0(10) . . . . ?
Cu4 N2 C48 C43 178.8(7) . . . . ?
C40 N2 C48 C47 179.1(6) . . . . ?
Cu4 N2 C48 C47 -0.1(7) . . . . ?
C42 C43 C48 N2 2.0(13) . . . . ?
C44 C43 C48 N2 179.7(9) . . . . ?
C42 C43 C48 C47 -179.1(8) . . . . ?
C44 C43 C48 C47 -1.4(14) . . . . ?
O13 C47 C48 N2 1.7(10) . . . . ?
C46 C47 C48 N2 179.8(9) . . . . ?
O13 C47 C48 C43 -177.2(8) . . . . ?
C46 C47 C48 C43 0.9(14) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 564 91 ' '
2 1.000 0.500 1.000 564 91 ' '
