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#$Date: 2024-12-06 22:06:27 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/24/1572450.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_1572450
loop_
_publ_author_name
'Zueva, Anna Y.'
'Bilyachenko, Alexey N.'
'Khrustalev, Victor N.'
'Shul'pina, Lidia S.'
'Ikonnikov, Nikolay S.'
'Dorovatovskii, Pavel V.'
'Shubina, Elena S.'
'Ragimov, Karim'
'Lobanov, Nikolai N.'
'Sun, Di'
_publ_section_title
;
 Rational (supra)molecular design and catalytic activity of cage-like
 Cu₄-based phenylsilsesquioxanes.
;
_journal_issue                   39
_journal_name_full               Nanoscale
_journal_page_first              18389
_journal_page_last               18398
_journal_paper_doi               10.1039/d4nr02173h
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C96 H108 Cu4 Na4 O32 Si12'
_chemical_formula_sum            'C96 H108 Cu4 Na4 O32 Si12'
_chemical_formula_weight         2457.07
_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_Hall           '-F 2uv 2vw'
_space_group_name_H-M_alt        'F d d d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   43.4569(2)
_cell_length_b                   40.1289(2)
_cell_length_c                   12.69074(9)
_cell_measurement_reflns_used    123124
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.73
_cell_measurement_theta_min      2.97
_cell_volume                     22131.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            240680
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.919
_diffrn_reflns_theta_min         2.998
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.910
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       prism
_exptl_crystal_F_000             10144
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5861
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0966
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.075P)²+800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2326
_refine_ls_wR_factor_ref         0.2351
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5461
_reflns_number_total             5861
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nr02173h2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 1572445--1572463.cif.'
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               1572450
_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   0.760
_shelx_estimated_absorpt_t_max   0.892
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 0.35093(2) 0.34798(2) 0.71923(7) 0.0300(2) Uani 1 1 d . . . . .
Si1 Si 0.28168(3) 0.37509(4) 0.75678(13) 0.0356(4) Uani 1 1 d . . . . .
Si2 Si 0.32859(3) 0.42399(4) 0.68576(12) 0.0311(3) Uani 1 1 d . . . . .
Si3 Si 0.37227(4) 0.47576(4) 0.75433(13) 0.0365(4) Uani 1 1 d . . . . .
Na1 Na 0.30670(6) 0.29746(6) 0.8303(2) 0.0421(6) Uani 1 1 d . . . . .
O1 O 0.26693(13) 0.3750 0.8750 0.0370(13) Uani 1 2 d S T P A .
O2 O 0.29583(9) 0.41289(11) 0.7372(3) 0.0371(9) Uani 1 1 d . . . . .
O3 O 0.33766(9) 0.45886(10) 0.7438(3) 0.0363(9) Uani 1 1 d . . . . .
O4 O 0.3750 0.48891(15) 0.8750 0.0443(15) Uani 1 2 d S T P . .
O5 O 0.30742(9) 0.34786(10) 0.7407(4) 0.0398(10) Uani 1 1 d . . . . .
O6 O 0.35453(9) 0.39635(10) 0.7093(3) 0.0355(9) Uani 1 1 d . . . . .
O7 O 0.39813(9) 0.44961(10) 0.7236(4) 0.0385(9) Uani 1 1 d . . . . .
C1 C 0.24909(17) 0.36440(8) 0.6639(7) 0.0504(10) Uani 0.5 1 d D . P A 1
C2 C 0.21847(19) 0.3603(2) 0.6947(6) 0.0504(10) Uani 0.5 1 d D . P A 1
H2 H 0.2129 0.3629 0.7666 0.060 Uiso 0.5 1 calc R U P A 1
C3 C 0.19610(15) 0.3524(2) 0.6200(7) 0.0504(10) Uani 0.5 1 d D . P A 1
H3 H 0.1753 0.3496 0.6410 0.060 Uiso 0.5 1 calc R U P A 1
C4 C 0.20425(17) 0.3486(2) 0.5143(6) 0.0504(10) Uani 0.5 1 d D . P A 1
H4 H 0.1890 0.3432 0.4635 0.060 Uiso 0.5 1 calc R U P A 1
C5 C 0.2348(2) 0.3527(3) 0.4834(6) 0.0504(10) Uani 0.5 1 d D . P A 1
H5 H 0.2404 0.3501 0.4115 0.060 Uiso 0.5 1 calc R U P A 1
C6 C 0.25721(15) 0.3606(2) 0.5582(7) 0.0504(10) Uani 0.5 1 d D . P A 1
H6 H 0.2780 0.3634 0.5371 0.060 Uiso 0.5 1 calc R U P A 1
C1A C 0.24699(14) 0.37327(13) 0.6692(6) 0.0504(10) Uani 0.5 1 d D . P A 2
C2A C 0.21963(18) 0.3891(2) 0.6978(6) 0.0504(10) Uani 0.5 1 d D . P A 2
H2A H 0.2184 0.4011 0.7623 0.060 Uiso 0.5 1 calc R U P A 2
C3A C 0.19407(15) 0.3875(2) 0.6315(7) 0.0504(10) Uani 0.5 1 d D . P A 2
H3A H 0.1755 0.3983 0.6509 0.060 Uiso 0.5 1 calc R U P A 2
C4A C 0.19579(15) 0.3700(2) 0.5366(6) 0.0504(10) Uani 0.5 1 d D . P A 2
H4A H 0.1784 0.3689 0.4915 0.060 Uiso 0.5 1 calc R U P A 2
C5A C 0.22313(19) 0.3541(2) 0.5081(6) 0.0504(10) Uani 0.5 1 d D . P A 2
H5A H 0.2243 0.3422 0.4436 0.060 Uiso 0.5 1 calc R U P A 2
C6A C 0.24870(15) 0.3558(2) 0.5744(7) 0.0504(10) Uani 0.5 1 d D . P A 2
H6A H 0.2673 0.3450 0.5549 0.060 Uiso 0.5 1 calc R U P A 2
C7 C 0.32457(4) 0.42996(5) 0.5395(3) 0.0413(7) Uani 1 1 d D . . . .
C8 C 0.29540(8) 0.43375(17) 0.4945(3) 0.0413(7) Uani 0.5 1 d D . P B 1
H8 H 0.2776 0.4333 0.5379 0.050 Uiso 0.5 1 calc R U P B 1
C9 C 0.29245(10) 0.43818(18) 0.3860(3) 0.0413(7) Uani 0.5 1 d D . P B 1
H9 H 0.2726 0.4408 0.3555 0.050 Uiso 0.5 1 calc R U P B 1
C8A C 0.32411(15) 0.40236(9) 0.4727(3) 0.0413(7) Uani 0.5 1 d D . P B 2
H8A H 0.3258 0.3805 0.5012 0.050 Uiso 0.5 1 calc R U P B 2
C9A C 0.32113(16) 0.40673(11) 0.3641(3) 0.0413(7) Uani 0.5 1 d D . P B 2
H9A H 0.3208 0.3879 0.3188 0.050 Uiso 0.5 1 calc R U P B 2
C10 C 0.31859(10) 0.43881(11) 0.3221(3) 0.0413(7) Uani 1 1 d D . . . .
H10 H 0.3166 0.4418 0.2482 0.050 Uiso 1 1 calc R U . B 1
C11 C 0.34768(10) 0.43505(18) 0.3670(3) 0.0413(7) Uani 0.5 1 d D . P B 1
H11 H 0.3655 0.4355 0.3236 0.050 Uiso 0.5 1 calc R U P B 1
C12 C 0.35062(8) 0.43062(17) 0.4755(3) 0.0413(7) Uani 0.5 1 d D . P B 1
H12 H 0.3705 0.4280 0.5059 0.050 Uiso 0.5 1 calc R U P B 1
C11A C 0.31907(16) 0.46638(10) 0.3889(3) 0.0413(7) Uani 0.5 1 d D . P B 2
H11A H 0.3174 0.4882 0.3605 0.050 Uiso 0.5 1 calc R U P B 2
C12A C 0.32205(15) 0.46199(8) 0.4975(3) 0.0413(7) Uani 0.5 1 d D . P B 2
H12A H 0.3224 0.4808 0.5428 0.050 Uiso 0.5 1 calc R U P B 2
C13 C 0.37377(6) 0.51503(9) 0.6730(3) 0.0520(7) Uani 1 1 d D . . . .
C14 C 0.36275(10) 0.54486(11) 0.7151(3) 0.0520(7) Uani 1 1 d D . . . .
H14 H 0.3545 0.5453 0.7845 0.062 Uiso 1 1 calc R U . . .
C15 C 0.36377(12) 0.57405(10) 0.6555(4) 0.0520(7) Uani 1 1 d D . . . .
H15 H 0.3563 0.5943 0.6843 0.062 Uiso 1 1 calc R U . . .
C16 C 0.37582(11) 0.57350(10) 0.5536(4) 0.0520(7) Uani 1 1 d D . . . .
H16 H 0.3765 0.5934 0.5130 0.062 Uiso 1 1 calc R U . . .
C17 C 0.38684(12) 0.54368(11) 0.5115(3) 0.0520(7) Uani 1 1 d D . . . .
H17 H 0.3951 0.5433 0.4421 0.062 Uiso 1 1 calc R U . . .
C18 C 0.38580(10) 0.51453(10) 0.5711(4) 0.0520(7) Uani 1 1 d D . . . .
H18 H 0.3933 0.4943 0.5422 0.062 Uiso 1 1 calc R U . . .
O8 O 0.2525(2) 0.2933(4) 0.8112(12) 0.0702(14) Uani 0.5 1 d D . P C 1
C19 C 0.2265(2) 0.2992(2) 0.8378(9) 0.0702(14) Uani 0.5 1 d D . P C 1
C20 C 0.2187(3) 0.3037(4) 0.9525(9) 0.0702(14) Uani 0.5 1 d D . P C 1
H20A H 0.2374 0.3012 0.9950 0.105 Uiso 0.5 1 calc R U P C 1
H20B H 0.2035 0.2869 0.9737 0.105 Uiso 0.5 1 calc R U P C 1
H20C H 0.2101 0.3260 0.9634 0.105 Uiso 0.5 1 calc R U P C 1
C21 C 0.2013(3) 0.3020(4) 0.7568(11) 0.0702(14) Uani 0.5 1 d D . P C 1
H21A H 0.2100 0.2986 0.6864 0.105 Uiso 0.5 1 calc R U P C 1
H21B H 0.1919 0.3242 0.7610 0.105 Uiso 0.5 1 calc R U P C 1
H21C H 0.1856 0.2850 0.7705 0.105 Uiso 0.5 1 calc R U P C 1
O8A O 0.2547(2) 0.2894(4) 0.8077(12) 0.0702(14) Uani 0.5 1 d D . P C 2
C19A C 0.23021(19) 0.2780(2) 0.8345(9) 0.0702(14) Uani 0.5 1 d D . P C 2
C20A C 0.2254(3) 0.2664(4) 0.9461(10) 0.0702(14) Uani 0.5 1 d D . P C 2
H20D H 0.2443 0.2699 0.9867 0.105 Uiso 0.5 1 calc R U P C 2
H20E H 0.2202 0.2427 0.9460 0.105 Uiso 0.5 1 calc R U P C 2
H20F H 0.2085 0.2791 0.9781 0.105 Uiso 0.5 1 calc R U P C 2
C21A C 0.2041(3) 0.2753(4) 0.7568(11) 0.0702(14) Uani 0.5 1 d D . P C 2
H21D H 0.2109 0.2835 0.6880 0.105 Uiso 0.5 1 calc R U P C 2
H21E H 0.1867 0.2886 0.7815 0.105 Uiso 0.5 1 calc R U P C 2
H21F H 0.1979 0.2519 0.7505 0.105 Uiso 0.5 1 calc R U P C 2
O9 O 0.2989(3) 0.2403(3) 0.8003(10) 0.0659(16) Uani 0.5 1 d D . P C 1
C22 C 0.28130(19) 0.2301(2) 0.7345(8) 0.0659(16) Uani 0.5 1 d D . P C 1
C23 C 0.2595(3) 0.2021(3) 0.7597(11) 0.0659(16) Uani 0.5 1 d D . P C 1
H23A H 0.2622 0.1953 0.8333 0.099 Uiso 0.5 1 calc R U P C 1
H23B H 0.2637 0.1832 0.7133 0.099 Uiso 0.5 1 calc R U P C 1
H23C H 0.2382 0.2097 0.7491 0.099 Uiso 0.5 1 calc R U P C 1
C24 C 0.2808(4) 0.2452(4) 0.6259(9) 0.0659(16) Uani 0.5 1 d D . P C 1
H24A H 0.2962 0.2631 0.6218 0.099 Uiso 0.5 1 calc R U P C 1
H24B H 0.2603 0.2544 0.6117 0.099 Uiso 0.5 1 calc R U P C 1
H24C H 0.2856 0.2281 0.5736 0.099 Uiso 0.5 1 calc R U P C 1
O9A O 0.3085(3) 0.2393(3) 0.8226(10) 0.0659(16) Uani 0.5 1 d D . P C 2
C22A C 0.30197(19) 0.2213(2) 0.7499(8) 0.0659(16) Uani 0.5 1 d D . P C 2
C23A C 0.3061(4) 0.1842(2) 0.7590(12) 0.0659(16) Uani 0.5 1 d D . P C 2
H23D H 0.3142 0.1788 0.8291 0.099 Uiso 0.5 1 calc R U P C 2
H23E H 0.3207 0.1766 0.7052 0.099 Uiso 0.5 1 calc R U P C 2
H23F H 0.2863 0.1731 0.7488 0.099 Uiso 0.5 1 calc R U P C 2
C24A C 0.2896(4) 0.2357(3) 0.6489(10) 0.0659(16) Uani 0.5 1 d D . P C 2
H24D H 0.2879 0.2599 0.6555 0.099 Uiso 0.5 1 calc R U P C 2
H24E H 0.2692 0.2262 0.6347 0.099 Uiso 0.5 1 calc R U P C 2
H24F H 0.3035 0.2302 0.5907 0.099 Uiso 0.5 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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 Cu1 O7 90.82(18) . 2 ?
O5 Cu1 O6 95.22(17) . . ?
O7 Cu1 O6 173.84(17) 2 . ?
O5 Cu1 O6 172.09(18) . 2 ?
O7 Cu1 O6 95.58(17) 2 2 ?
O6 Cu1 O6 78.50(18) . 2 ?
O5 Si1 O1 113.3(2) . . ?
O5 Si1 O2 110.6(2) . . ?
O1 Si1 O2 106.62(18) . . ?
O5 Si1 C1A 117.8(3) . . ?
O1 Si1 C1A 103.2(3) . . ?
O2 Si1 C1A 104.21(19) . . ?
O5 Si1 C1 107.0(3) . . ?
O1 Si1 C1 106.2(3) . . ?
O2 Si1 C1 113.1(2) . . ?
O6 Si2 O2 110.5(2) . . ?
O6 Si2 O3 109.8(2) . . ?
O2 Si2 O3 105.4(2) . . ?
O6 Si2 C7 109.64(18) . . ?
O2 Si2 C7 110.45(17) . . ?
O3 Si2 C7 111.08(17) . . ?
O7 Si3 O4 113.2(2) . . ?
O7 Si3 O3 110.7(2) . . ?
O4 Si3 O3 105.98(19) . . ?
O7 Si3 C13 113.2(2) . . ?
O4 Si3 C13 104.0(3) . . ?
O3 Si3 C13 109.28(17) . . ?
O8A Na1 O5 94.3(4) . . ?
O8A Na1 O9A 83.5(5) . . ?
O5 Na1 O9A 148.1(3) . . ?
O5 Na1 O9 140.7(3) . . ?
O5 Na1 O8 91.4(4) . . ?
O9 Na1 O8 76.9(5) . . ?
O8A Na1 O7 138.1(4) . 2 ?
O5 Na1 O7 70.61(16) . 2 ?
O9A Na1 O7 89.9(4) . 2 ?
O9 Na1 O7 94.3(3) . 2 ?
O8 Na1 O7 139.6(4) . 2 ?
O8A Na1 O3 126.7(4) . 4_556 ?
O5 Na1 O3 119.68(17) . 4_556 ?
O9A Na1 O3 85.5(3) . 4_556 ?
O9 Na1 O3 96.7(3) . 4_556 ?
O8 Na1 O3 126.2(4) . 4_556 ?
O7 Na1 O3 93.75(17) 2 4_556 ?
O8A Na1 O2 91.0(4) . 4_556 ?
O5 Na1 O2 85.06(16) . 4_556 ?
O9A Na1 O2 126.7(3) . 4_556 ?
O9 Na1 O2 130.8(3) . 4_556 ?
O8 Na1 O2 87.6(4) . 4_556 ?
O7 Na1 O2 124.73(16) 2 4_556 ?
O3 Na1 O2 56.40(13) 4_556 4_556 ?
Si1 O1 Si1 133.7(4) 4_556 . ?
Si2 O2 Si1 129.5(3) . . ?
Si2 O2 Na1 91.6(2) . 4_556 ?
Si1 O2 Na1 116.8(2) . 4_556 ?
Si2 O3 Si3 127.4(3) . . ?
Si2 O3 Na1 100.3(2) . 4_556 ?
Si3 O3 Na1 116.0(2) . 4_556 ?
Si3 O4 Si3 142.1(4) 3_556 . ?
Si1 O5 Cu1 136.0(3) . . ?
Si1 O5 Na1 122.1(2) . . ?
Cu1 O5 Na1 94.91(19) . . ?
Si2 O6 Cu1 129.9(2) . . ?
Si2 O6 Cu1 128.7(2) . 2 ?
Cu1 O6 Cu1 101.01(18) . 2 ?
Si3 O7 Cu1 133.1(3) . 2 ?
Si3 O7 Na1 114.3(2) . 2 ?
Cu1 O7 Na1 92.77(17) 2 2 ?
C6 C1 C2 119.9(2) . . ?
C6 C1 Si1 115.8(5) . . ?
C2 C1 Si1 124.4(5) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C6A C1A C2A 119.9(2) . . ?
C6A C1A Si1 119.2(5) . . ?
C2A C1A Si1 120.9(5) . . ?
C3A C2A C1A 120.0(2) . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C3A C4A 120.1(2) . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A C5A 119.9(2) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A C4A 120.0(2) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C1A C6A C5A 120.1(2) . . ?
C1A C6A H6A 119.9 . . ?
C5A C6A H6A 119.9 . . ?
C8A C7 C12A 119.84(18) . . ?
C12 C7 C8 119.77(18) . . ?
C12 C7 Si2 120.16(12) . . ?
C8A C7 Si2 120.02(12) . . ?
C12A C7 Si2 120.14(12) . . ?
C8 C7 Si2 120.07(12) . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C7 C8A C9A 120.1(2) . . ?
C7 C8A H8A 119.9 . . ?
C9A C8A H8A 119.9 . . ?
C8A C9A C10 120.0(2) . . ?
C8A C9A H9A 120.0 . . ?
C10 C9A H9A 120.0 . . ?
C11 C10 C9 119.92(18) . . ?
C11A C10 C9A 119.84(18) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.2(2) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C10 C11A C12A 120.1(2) . . ?
C10 C11A H11A 119.9 . . ?
C12A C11A H11A 119.9 . . ?
C11A C12A C7 120.1(2) . . ?
C11A C12A H12A 120.0 . . ?
C7 C12A H12A 120.0 . . ?
C18 C13 C14 119.7(2) . . ?
C18 C13 Si3 120.6(3) . . ?
C14 C13 Si3 119.7(3) . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C19 O8 Na1 152.9(8) . . ?
O8 C19 C20 120.4(3) . . ?
O8 C19 C21 120.4(3) . . ?
C20 C19 C21 119.1(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19A O8A Na1 152.1(8) . . ?
O8A C19A C20A 120.4(3) . . ?
O8A C19A C21A 120.4(3) . . ?
C20A C19A C21A 119.2(3) . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C22 O9 Na1 122.3(7) . . ?
O9 C22 C23 120.4(3) . . ?
O9 C22 C24 120.5(3) . . ?
C23 C22 C24 119.1(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22A O9A Na1 128.5(7) . . ?
O9A C22A C24A 120.5(3) . . ?
O9A C22A C23A 120.4(3) . . ?
C24A C22A C23A 119.1(3) . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
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 O5 1.910(4) . ?
Cu1 O7 1.911(4) 2 ?
Cu1 O6 1.951(4) . ?
Cu1 O6 1.953(4) 2 ?
Si1 O5 1.577(4) . ?
Si1 O1 1.631(3) . ?
Si1 O2 1.655(5) . ?
Si1 C1A 1.874(6) . ?
Si1 C1 1.892(6) . ?
Si2 O6 1.609(4) . ?
Si2 O2 1.629(4) . ?
Si2 O3 1.630(4) . ?
Si2 C7 1.880(4) . ?
Si3 O7 1.586(5) . ?
Si3 O4 1.624(3) . ?
Si3 O3 1.655(4) . ?
Si3 C13 1.885(4) . ?
Na1 O8A 2.303(10) . ?
Na1 O5 2.320(5) . ?
Na1 O9A 2.337(11) . ?
Na1 O9 2.349(12) . ?
Na1 O8 2.372(10) . ?
Na1 O7 2.387(5) 2 ?
Na1 O3 2.618(5) 4_556 ?
Na1 O2 2.849(5) 4_556 ?
C1 C6 1.395(3) . ?
C1 C2 1.397(3) . ?
C2 C3 1.395(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C1A C6A 1.395(3) . ?
C1A C2A 1.397(3) . ?
C2A C3A 1.395(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.395(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.396(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.395(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7 C12 1.393(3) . ?
C7 C8A 1.395(2) . ?
C7 C12A 1.396(2) . ?
C7 C8 1.399(2) . ?
C8 C9 1.395(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(3) . ?
C9 H9 0.9500 . ?
C8A C9A 1.395(3) . ?
C8A H8A 0.9500 . ?
C9A C10 1.398(3) . ?
C9A H9A 0.9500 . ?
C10 C11A 1.394(3) . ?
C10 C11 1.394(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C11A C12A 1.395(3) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13 C18 1.395(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.395(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
O8 C19 1.205(3) . ?
C19 C20 1.505(3) . ?
C19 C21 1.506(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O8A C19A 1.205(3) . ?
C19A C20A 1.505(3) . ?
C19A C21A 1.506(3) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
O9 C22 1.206(3) . ?
C22 C23 1.505(3) . ?
C22 C24 1.505(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O9A C22A 1.205(3) . ?
C22A C24A 1.505(3) . ?
C22A C23A 1.506(3) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
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 Si1 O1 Si1 49.01(18) . . . 4_556 ?
O2 Si1 O1 Si1 -72.90(16) . . . 4_556 ?
C1A Si1 O1 Si1 177.62(19) . . . 4_556 ?
C1 Si1 O1 Si1 166.24(13) . . . 4_556 ?
O6 Si2 O2 Si1 -30.8(4) . . . . ?
O3 Si2 O2 Si1 -149.3(3) . . . . ?
C7 Si2 O2 Si1 90.7(3) . . . . ?
O6 Si2 O2 Na1 96.6(2) . . . 4_556 ?
O3 Si2 O2 Na1 -21.9(2) . . . 4_556 ?
C7 Si2 O2 Na1 -141.90(10) . . . 4_556 ?
O5 Si1 O2 Si2 12.2(4) . . . . ?
O1 Si1 O2 Si2 135.9(3) . . . . ?
C1A Si1 O2 Si2 -115.3(4) . . . . ?
C1 Si1 O2 Si2 -107.8(4) . . . . ?
O5 Si1 O2 Na1 -105.0(3) . . . 4_556 ?
O1 Si1 O2 Na1 18.7(3) . . . 4_556 ?
C1A Si1 O2 Na1 127.5(3) . . . 4_556 ?
C1 Si1 O2 Na1 135.0(3) . . . 4_556 ?
O6 Si2 O3 Si3 39.7(4) . . . . ?
O2 Si2 O3 Si3 158.7(3) . . . . ?
C7 Si2 O3 Si3 -81.7(3) . . . . ?
O6 Si2 O3 Na1 -94.6(2) . . . 4_556 ?
O2 Si2 O3 Na1 24.3(2) . . . 4_556 ?
C7 Si2 O3 Na1 143.94(12) . . . 4_556 ?
O7 Si3 O3 Si2 -13.6(4) . . . . ?
O4 Si3 O3 Si2 -136.7(3) . . . . ?
C13 Si3 O3 Si2 111.8(3) . . . . ?
O7 Si3 O3 Na1 114.9(2) . . . 4_556 ?
O4 Si3 O3 Na1 -8.2(3) . . . 4_556 ?
C13 Si3 O3 Na1 -119.7(2) . . . 4_556 ?
O7 Si3 O4 Si3 -52.13(19) . . . 3_556 ?
O3 Si3 O4 Si3 69.37(17) . . . 3_556 ?
C13 Si3 O4 Si3 -175.45(11) . . . 3_556 ?
O1 Si1 O5 Cu1 -111.6(4) . . . . ?
O2 Si1 O5 Cu1 8.0(5) . . . . ?
C1A Si1 O5 Cu1 127.7(4) . . . . ?
C1 Si1 O5 Cu1 131.7(4) . . . . ?
O1 Si1 O5 Na1 30.8(4) . . . . ?
O2 Si1 O5 Na1 150.5(3) . . . . ?
C1A Si1 O5 Na1 -89.8(3) . . . . ?
C1 Si1 O5 Na1 -85.9(4) . . . . ?
O2 Si2 O6 Cu1 34.5(4) . . . . ?
O3 Si2 O6 Cu1 150.3(3) . . . . ?
C7 Si2 O6 Cu1 -87.4(3) . . . . ?
O2 Si2 O6 Cu1 -153.5(3) . . . 2 ?
O3 Si2 O6 Cu1 -37.7(4) . . . 2 ?
C7 Si2 O6 Cu1 84.6(3) . . . 2 ?
O4 Si3 O7 Cu1 96.9(4) . . . 2 ?
O3 Si3 O7 Cu1 -21.9(4) . . . 2 ?
C13 Si3 O7 Cu1 -145.0(3) . . . 2 ?
O4 Si3 O7 Na1 -22.7(3) . . . 2 ?
O3 Si3 O7 Na1 -141.5(2) . . . 2 ?
C13 Si3 O7 Na1 95.4(2) . . . 2 ?
O5 Si1 C1 C6 -53.9(4) . . . . ?
O1 Si1 C1 C6 -175.3(4) . . . . ?
O2 Si1 C1 C6 68.2(4) . . . . ?
C1A Si1 C1 C6 108.2(19) . . . . ?
O5 Si1 C1 C2 126.1(4) . . . . ?
O1 Si1 C1 C2 4.7(4) . . . . ?
O2 Si1 C1 C2 -111.8(4) . . . . ?
C1A Si1 C1 C2 -71.8(19) . . . . ?
O5 Si1 C1A C6A -19.9(4) . . . . ?
O1 Si1 C1A C6A -145.6(4) . . . . ?
O2 Si1 C1A C6A 103.1(4) . . . . ?
C1 Si1 C1A C6A -39.3(19) . . . . ?
O5 Si1 C1A C2A 160.1(4) . . . . ?
O1 Si1 C1A C2A 34.4(4) . . . . ?
O2 Si1 C1A C2A -76.9(4) . . . . ?
C1 Si1 C1A C2A 140.7(19) . . . . ?
O6 Si2 C7 C12 -40.8(3) . . . . ?
O2 Si2 C7 C12 -162.7(3) . . . . ?
O3 Si2 C7 C12 80.7(3) . . . . ?
O6 Si2 C7 C8A 43.4(3) . . . . ?
O2 Si2 C7 C8A -78.5(3) . . . . ?
O3 Si2 C7 C8A 164.9(3) . . . . ?
O6 Si2 C7 C12A -136.6(3) . . . . ?
O2 Si2 C7 C12A 101.5(3) . . . . ?
O3 Si2 C7 C12A -15.1(3) . . . . ?
O6 Si2 C7 C8 139.2(3) . . . . ?
O2 Si2 C7 C8 17.3(3) . . . . ?
O3 Si2 C7 C8 -99.3(3) . . . . ?
C12 C7 C8A C9A -65.5(2) . . . . ?
C8 C7 C8A C9A 61.0(2) . . . . ?
C8 C9 C10 C11A -65.7(2) . . . . ?
C8 C9 C10 C9A 60.9(2) . . . . ?
C8A C9A C10 C11 65.7(2) . . . . ?
C8A C9A C10 C9 -61.0(2) . . . . ?
C11A C10 C11 C12 61.0(2) . . . . ?
C9A C10 C11 C12 -65.6(2) . . . . ?
C8A C7 C12 C11 65.7(2) . . . . ?
C12A C7 C12 C11 -60.9(2) . . . . ?
C9 C10 C11A C12A 65.7(2) . . . . ?
C12 C7 C12A C11A 60.9(2) . . . . ?
C8 C7 C12A C11A -65.7(2) . . . . ?
O7 Si3 C13 C18 27.3(3) . . . . ?
O4 Si3 C13 C18 150.7(2) . . . . ?
O3 Si3 C13 C18 -96.5(3) . . . . ?
O7 Si3 C13 C14 -152.7(3) . . . . ?
O4 Si3 C13 C14 -29.4(2) . . . . ?
O3 Si3 C13 C14 83.5(3) . . . . ?
