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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/1/57/24/1572462.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_1572462
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         'C92 H112 Cu4 Na4 O30 Si12'
_chemical_formula_sum            'C92 H112 Cu4 Na4 O30 Si12'
_chemical_formula_weight         2381.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/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
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 136.955(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   42.5782(11)
_cell_length_b                   12.84264(11)
_cell_length_c                   28.6065(7)
_cell_measurement_reflns_used    37983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.591
_cell_measurement_theta_min      3.016
_cell_volume                     10677.1(11)
_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 0.995
_diffrn_measured_fraction_theta_max 0.987
_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  0.0636
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            130953
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.016
_diffrn_reflns_theta_min         3.041
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.980
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       'prismatic needle'
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.033
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         11284
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0819
_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)+(0.09P)²+90P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2056
_refine_ls_wR_factor_ref         0.2125
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9658
_reflns_number_total             11284
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nr02173h2.cif
_cod_data_source_block           6a
_cod_depositor_comments
'Adding full bibliography for 1572445--1572463.cif.'
_cod_original_cell_volume        10677.2(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1572462
_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   0.547
_shelx_estimated_absorpt_t_max   0.943
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.55182(2) 0.44365(6) 0.30083(3) 0.03176(18) Uani 1 1 d . . . . .
Cu2 Cu 0.49416(2) 0.74266(6) 0.19164(3) 0.03444(18) Uani 1 1 d . . . . .
Si1 Si 0.50993(4) 0.41069(11) 0.35832(6) 0.0325(3) Uani 1 1 d . . . . .
Si2 Si 0.60617(4) 0.48031(11) 0.45634(6) 0.0344(3) Uani 1 1 d . . . . .
Si3 Si 0.61035(4) 0.71573(11) 0.45698(6) 0.0367(3) Uani 1 1 d . . . . .
Si4 Si 0.59588(4) 0.78082(11) 0.34309(6) 0.0355(3) Uani 1 1 d . . . . .
Si5 Si 0.58916(4) 0.70828(11) 0.23815(7) 0.0372(3) Uani 1 1 d . . . . .
Si6 Si 0.58756(4) 0.47436(11) 0.23380(6) 0.0353(3) Uani 1 1 d . . . . .
Na1 Na 0.65139(7) 0.5428(2) 0.39806(11) 0.0541(6) Uani 1 1 d . . . . .
Na2 Na 0.48386(7) 0.62988(17) 0.08642(10) 0.0423(4) Uani 1 1 d . . . . .
O1 O 0.46726(10) 0.4632(3) 0.34090(15) 0.0343(7) Uani 1 1 d . . . . .
O2 O 0.55553(10) 0.4714(3) 0.42778(15) 0.0348(7) Uani 1 1 d . . . . .
O3 O 0.62516(11) 0.5978(3) 0.48825(16) 0.0400(8) Uani 1 1 d . . . . .
O4 O 0.62503(11) 0.7287(3) 0.41748(17) 0.0402(8) Uani 1 1 d . . . . .
O5 O 0.61638(11) 0.7282(3) 0.31775(17) 0.0400(8) Uani 1 1 d . . . . .
O6 O 0.60369(11) 0.5917(3) 0.23690(18) 0.0415(8) Uani 1 1 d . . . . .
O7 O 0.50392(10) 0.4343(3) 0.29689(15) 0.0355(7) Uani 1 1 d . . . . .
O8 O 0.60209(10) 0.4572(3) 0.39783(15) 0.0400(8) Uani 1 1 d . . . . .
O9 O 0.55708(11) 0.7365(3) 0.40620(16) 0.0401(8) Uani 1 1 d . . . . .
O10 O 0.54232(11) 0.7519(3) 0.29122(16) 0.0399(8) Uani 1 1 d . . . . .
O11 O 0.53523(11) 0.7200(3) 0.18572(16) 0.0383(7) Uani 1 1 d . . . . .
O12 O 0.59325(11) 0.4513(3) 0.29414(17) 0.0454(9) Uani 1 1 d . . . . .
C1 C 0.51360(8) 0.2674(2) 0.37428(16) 0.0477(5) Uani 1 1 d D . . . .
C2 C 0.48465(10) 0.2006(3) 0.31800(15) 0.0477(5) Uani 1 1 d D . . . .
H2 H 0.4638 0.2284 0.2730 0.057 Uiso 1 1 calc R U . . .
C3 C 0.48613(12) 0.0936(3) 0.32732(16) 0.0477(5) Uani 1 1 d D . . . .
H3 H 0.4663 0.0486 0.2887 0.057 Uiso 1 1 calc R U . . .
C4 C 0.51673(11) 0.0525(2) 0.39336(18) 0.0477(5) Uani 1 1 d D . . . .
H4 H 0.5178 -0.0205 0.3999 0.057 Uiso 1 1 calc R U . . .
C5 C 0.54576(12) 0.1190(3) 0.44977(16) 0.0477(5) Uani 1 1 d D . . . .
H5 H 0.5666 0.0912 0.4948 0.057 Uiso 1 1 calc R U . . .
C6 C 0.54424(11) 0.2261(3) 0.44034(15) 0.0477(5) Uani 1 1 d D . . . .
H6 H 0.5641 0.2711 0.4789 0.057 Uiso 1 1 calc R U . . .
C7 C 0.64586(8) 0.3907(3) 0.53114(17) 0.0701(8) Uani 1 1 d D . . . .
C8 C 0.66370(15) 0.3013(4) 0.52967(19) 0.0701(8) Uani 1 1 d D . . . .
H8 H 0.6557 0.2844 0.4897 0.084 Uiso 1 1 calc R U . . .
C9 C 0.69331(16) 0.2365(3) 0.5870(2) 0.0701(8) Uani 1 1 d D . . . .
H9 H 0.7055 0.1756 0.5860 0.084 Uiso 1 1 calc R U . . .
C10 C 0.70509(13) 0.2612(4) 0.64576(19) 0.0701(8) Uani 1 1 d D . . . .
H10 H 0.7253 0.2171 0.6847 0.084 Uiso 1 1 calc R U . . .
C11 C 0.68727(16) 0.3507(4) 0.64731(19) 0.0701(8) Uani 1 1 d D . . . .
H11 H 0.6952 0.3675 0.6873 0.084 Uiso 1 1 calc R U . . .
C12 C 0.65771(14) 0.4153(3) 0.5900(2) 0.0701(8) Uani 1 1 d D . . . .
H12 H 0.6456 0.4763 0.5911 0.084 Uiso 1 1 calc R U . . .
C13 C 0.64875(9) 0.8024(3) 0.53417(15) 0.0570(6) Uani 1 1 d D . . . .
C14 C 0.68829(12) 0.7617(3) 0.59804(18) 0.0570(6) Uani 1 1 d D . . . .
H14 H 0.6956 0.6901 0.6022 0.068 Uiso 1 1 calc R U . . .
C15 C 0.71703(11) 0.8258(3) 0.65569(16) 0.0570(6) Uani 1 1 d D . . . .
H15 H 0.7439 0.7978 0.6991 0.068 Uiso 1 1 calc R U . . .
C16 C 0.70631(12) 0.9308(3) 0.64970(17) 0.0570(6) Uani 1 1 d D . . . .
H16 H 0.7259 0.9745 0.6889 0.068 Uiso 1 1 calc R U . . .
C17 C 0.66684(13) 0.9717(3) 0.58599(19) 0.0570(6) Uani 1 1 d D . . . .
H17 H 0.6595 1.0432 0.5818 0.068 Uiso 1 1 calc R U . . .
C18 C 0.63813(11) 0.9076(3) 0.52835(17) 0.0570(6) Uani 1 1 d D . . . .
H18 H 0.6113 0.9356 0.4850 0.068 Uiso 1 1 calc R U . . .
C19 C 0.60453(9) 0.9247(2) 0.35102(7) 0.0488(5) Uani 1 1 d D . . . .
C20 C 0.58184(11) 0.9869(3) 0.35900(17) 0.0488(5) Uani 1 1 d D . . . .
H20 H 0.5623 0.9556 0.3603 0.059 Uiso 1 1 calc R U . . .
C21 C 0.58769(13) 1.0946(3) 0.3650(2) 0.0488(5) Uani 1 1 d D . . . .
H21 H 0.5721 1.1366 0.3705 0.059 Uiso 1 1 calc R U . . .
C22 C 0.61642(12) 1.1408(3) 0.36315(17) 0.0488(5) Uani 1 1 d D . . . .
H22 H 0.6205 1.2142 0.3673 0.059 Uiso 1 1 calc R U . . .
C23 C 0.63911(12) 1.0787(3) 0.3551(2) 0.0488(5) Uani 1 1 d D . . . .
H23 H 0.6586 1.1100 0.3537 0.059 Uiso 1 1 calc R U . . .
C24 C 0.63322(12) 0.9710(3) 0.34907(17) 0.0488(5) Uani 1 1 d D . . . .
H24 H 0.6487 0.9291 0.3436 0.059 Uiso 1 1 calc R U . . .
C25 C 0.60523(18) 0.8039(5) 0.20735(18) 0.0581(13) Uani 0.5 1 d D . P A 1
C26 C 0.5849(2) 0.9022(6) 0.1854(4) 0.0581(13) Uani 0.5 1 d D . P A 1
H26 H 0.5635 0.9201 0.1861 0.070 Uiso 0.5 1 calc R U P A 1
C27 C 0.5957(3) 0.9744(5) 0.1625(4) 0.0581(13) Uani 0.5 1 d D . P A 1
H27 H 0.5818 1.0413 0.1476 0.070 Uiso 0.5 1 calc R U P A 1
C28 C 0.6270(3) 0.9481(6) 0.1615(4) 0.0581(13) Uani 0.5 1 d D . P A 1
H28 H 0.6345 0.9971 0.1459 0.070 Uiso 0.5 1 calc R U P A 1
C29 C 0.6475(3) 0.8498(6) 0.1835(4) 0.0581(13) Uani 0.5 1 d D . P A 1
H29 H 0.6688 0.8320 0.1828 0.070 Uiso 0.5 1 calc R U P A 1
C30 C 0.6366(3) 0.7777(5) 0.2064(4) 0.0581(13) Uani 0.5 1 d D . P A 1
H30 H 0.6505 0.7107 0.2213 0.070 Uiso 0.5 1 calc R U P A 1
C25A C 0.6139(2) 0.7938(4) 0.2201(2) 0.0586(13) Uani 0.5 1 d D . P A 2
C26A C 0.6596(2) 0.7877(6) 0.2552(3) 0.0586(13) Uani 0.5 1 d D . P A 2
H26A H 0.6796 0.7373 0.2903 0.070 Uiso 0.5 1 calc R U P A 2
C27A C 0.6759(2) 0.8554(7) 0.2386(4) 0.0586(13) Uani 0.5 1 d D . P A 2
H27A H 0.7070 0.8512 0.2625 0.070 Uiso 0.5 1 calc R U P A 2
C28A C 0.6466(3) 0.9292(6) 0.1870(4) 0.0586(13) Uani 0.5 1 d D . P A 2
H28A H 0.6577 0.9753 0.1757 0.070 Uiso 0.5 1 calc R U P A 2
C29A C 0.6009(2) 0.9354(6) 0.1519(4) 0.0586(13) Uani 0.5 1 d D . P A 2
H29A H 0.5808 0.9857 0.1168 0.070 Uiso 0.5 1 calc R U P A 2
C30A C 0.58451(19) 0.8677(6) 0.1685(3) 0.0586(13) Uani 0.5 1 d D . P A 2
H30A H 0.5534 0.8719 0.1446 0.070 Uiso 0.5 1 calc R U P A 2
C31 C 0.62176(8) 0.3853(3) 0.23198(9) 0.0649(7) Uani 1 1 d D . . . .
C32 C 0.64752(14) 0.4258(3) 0.2230(2) 0.0649(7) Uani 1 1 d D . . . .
H32 H 0.6478 0.4987 0.2178 0.078 Uiso 1 1 calc R U . . .
C33 C 0.67278(15) 0.3593(3) 0.2217(3) 0.0649(7) Uani 1 1 d D . . . .
H33 H 0.6903 0.3871 0.2156 0.078 Uiso 1 1 calc R U . . .
C34 C 0.67243(13) 0.2522(3) 0.2294(2) 0.0649(7) Uani 1 1 d D . . . .
H34 H 0.6896 0.2070 0.2284 0.078 Uiso 1 1 calc R U . . .
C35 C 0.64672(16) 0.2117(3) 0.2383(3) 0.0649(7) Uani 1 1 d D . . . .
H35 H 0.6464 0.1388 0.2436 0.078 Uiso 1 1 calc R U . . .
C36 C 0.62150(14) 0.2782(3) 0.2396(2) 0.0649(7) Uani 1 1 d D . . . .
H36 H 0.6040 0.2504 0.2458 0.078 Uiso 1 1 calc R U . . .
O13 O 0.70708(16) 0.5578(6) 0.5204(2) 0.1042(16) Uani 1 1 d D . . . .
H13O H 0.6912 0.5460 0.5297 0.156 Uiso 1 1 d R U . . .
C37 C 0.7489(2) 0.5012(8) 0.5717(3) 0.1042(16) Uani 1 1 d D . . . .
H37A H 0.7700 0.5175 0.5684 0.125 Uiso 1 1 calc R U . . .
H37B H 0.7423 0.4256 0.5636 0.125 Uiso 1 1 calc R U . . .
C38 C 0.7721(2) 0.5277(9) 0.6427(2) 0.1042(16) Uani 1 1 d D . . . .
H38A H 0.8011 0.4890 0.6767 0.156 Uiso 1 1 calc R U . . .
H38B H 0.7519 0.5087 0.6467 0.156 Uiso 1 1 calc R U . . .
H38C H 0.7785 0.6026 0.6507 0.156 Uiso 1 1 calc R U . . .
O14 O 0.71837(19) 0.5045(4) 0.4242(3) 0.1016(13) Uani 1 1 d D . . . .
C39 C 0.7299(3) 0.3982(4) 0.4267(6) 0.1016(13) Uani 1 1 d D . . . .
H39A H 0.7631 0.3868 0.4686 0.122 Uiso 1 1 calc R U . . .
H39B H 0.7236 0.3831 0.3865 0.122 Uiso 1 1 calc R U . . .
C40 C 0.7020(3) 0.3256(5) 0.4269(5) 0.1016(13) Uani 1 1 d D . . . .
H40A H 0.7101 0.2533 0.4286 0.152 Uiso 1 1 calc R U . . .
H40B H 0.6691 0.3365 0.3852 0.152 Uiso 1 1 calc R U . . .
H40C H 0.7087 0.3400 0.4672 0.152 Uiso 1 1 calc R U . . .
C41 C 0.7496(3) 0.5771(5) 0.4368(7) 0.1016(13) Uani 0.75 1 d D . P B 1
H41A H 0.7485 0.5692 0.4013 0.122 Uiso 0.75 1 calc R U P B 1
H41B H 0.7814 0.5624 0.4819 0.122 Uiso 0.75 1 calc R U P B 1
C42 C 0.7366(4) 0.6875(5) 0.4359(7) 0.1016(13) Uani 0.75 1 d D . P B 1
H42A H 0.7584 0.7362 0.4452 0.152 Uiso 0.75 1 calc R U P B 1
H42B H 0.7377 0.6952 0.4710 0.152 Uiso 0.75 1 calc R U P B 1
H42C H 0.7055 0.7026 0.3908 0.152 Uiso 0.75 1 calc R U P B 1
C41A C 0.7345(7) 0.5771(6) 0.4076(11) 0.1016(13) Uani 0.25 1 d D . P B 2
H41C H 0.7090 0.6233 0.3702 0.122 Uiso 0.25 1 calc R U P B 2
H41D H 0.7454 0.5391 0.3915 0.122 Uiso 0.25 1 calc R U P B 2
C42A C 0.7736(10) 0.642(2) 0.4701(16) 0.1016(13) Uani 0.25 1 d D . P B 2
H42D H 0.7846 0.6908 0.4583 0.152 Uiso 0.25 1 calc R U P B 2
H42E H 0.7988 0.5961 0.5071 0.152 Uiso 0.25 1 calc R U P B 2
H42F H 0.7625 0.6810 0.4853 0.152 Uiso 0.25 1 calc R U P B 2
O15 O 0.47681(17) 0.6619(4) 0.0030(3) 0.0851(10) Uani 1 1 d D . . . .
C43 C 0.5119(2) 0.6691(6) 0.0061(3) 0.0851(10) Uani 1 1 d D . . . .
H43A H 0.5221 0.7423 0.0142 0.102 Uiso 1 1 calc R U . . .
H43B H 0.4993 0.6465 -0.0381 0.102 Uiso 1 1 calc R U . . .
C44 C 0.5526(2) 0.6008(7) 0.0636(4) 0.0851(10) Uani 1 1 d D . . . .
H44A H 0.5764 0.6062 0.0653 0.128 Uiso 1 1 calc R U . . .
H44B H 0.5424 0.5282 0.0551 0.128 Uiso 1 1 calc R U . . .
H44C H 0.5652 0.6238 0.1073 0.128 Uiso 1 1 calc R U . . .
C45 C 0.43516(18) 0.7146(6) -0.0534(3) 0.0851(10) Uani 0.75 1 d D . P C 1
H45A H 0.4096 0.6848 -0.0625 0.102 Uiso 0.75 1 calc R U P C 1
H45B H 0.4279 0.7045 -0.0947 0.102 Uiso 0.75 1 calc R U P C 1
C46 C 0.4394(4) 0.8302(5) -0.0384(5) 0.0851(10) Uani 0.75 1 d D . P C 1
H46A H 0.4104 0.8652 -0.0778 0.128 Uiso 0.75 1 calc R U P C 1
H46B H 0.4644 0.8598 -0.0299 0.128 Uiso 0.75 1 calc R U P C 1
H46C H 0.4460 0.8402 0.0021 0.128 Uiso 0.75 1 calc R U P C 1
C45A C 0.4449(4) 0.7470(10) -0.0326(10) 0.0851(10) Uani 0.25 1 d D . P C 2
H45C H 0.4203 0.7351 -0.0359 0.102 Uiso 0.25 1 calc R U P C 2
H45D H 0.4304 0.7516 -0.0796 0.102 Uiso 0.25 1 calc R U P C 2
C46A C 0.4699(11) 0.8482(6) 0.0055(16) 0.0851(10) Uani 0.25 1 d D . P C 2
H46D H 0.4480 0.9062 -0.0193 0.128 Uiso 0.25 1 calc R U P C 2
H46E H 0.4942 0.8597 0.0087 0.128 Uiso 0.25 1 calc R U P C 2
H46F H 0.4836 0.8440 0.0517 0.128 Uiso 0.25 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 1 0.1198
0 0 1 0.0250
-1 0 0 0.0076
1 0 0 0.0076
-1 -2 0 0.1028
-2 0 1 0.0172
2 0 -1 0.0097
0 0 -1 0.0172
3 0 -2 0.0134
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
O8 Cu1 O12 90.25(14) . . ?
O8 Cu1 O7 173.38(13) . 2_655 ?
O12 Cu1 O7 96.07(13) . 2_655 ?
O8 Cu1 O7 95.95(13) . . ?
O12 Cu1 O7 173.80(13) . . ?
O7 Cu1 O7 77.74(13) 2_655 . ?
O11 Cu2 O9 90.18(14) . 2_655 ?
O11 Cu2 O10 171.71(15) . 2_655 ?
O9 Cu2 O10 95.98(14) 2_655 2_655 ?
O11 Cu2 O10 94.93(14) . . ?
O9 Cu2 O10 174.88(13) 2_655 . ?
O10 Cu2 O10 78.97(15) 2_655 . ?
O7 Si1 O1 109.56(17) . . ?
O7 Si1 O2 109.65(17) . . ?
O1 Si1 O2 103.95(17) . . ?
O7 Si1 C1 111.68(16) . . ?
O1 Si1 C1 110.79(13) . . ?
O2 Si1 C1 110.94(16) . . ?
O8 Si2 O3 113.01(19) . . ?
O8 Si2 O2 111.60(17) . . ?
O3 Si2 O2 105.82(18) . . ?
O8 Si2 C7 113.9(2) . . ?
O3 Si2 C7 105.34(17) . . ?
O2 Si2 C7 106.51(14) . . ?
O9 Si3 O3 112.30(19) . . ?
O9 Si3 O4 111.08(18) . . ?
O3 Si3 O4 106.29(19) . . ?
O9 Si3 C13 114.34(17) . . ?
O3 Si3 C13 104.50(17) . . ?
O4 Si3 C13 107.79(14) . . ?
O10 Si4 O4 108.84(18) . . ?
O10 Si4 O5 110.59(18) . . ?
O4 Si4 O5 105.41(19) . . ?
O10 Si4 C19 111.17(17) . . ?
O4 Si4 C19 110.71(15) . . ?
O5 Si4 C19 109.97(18) . . ?
O11 Si5 O6 112.15(19) . . ?
O11 Si5 O5 111.14(17) . . ?
O6 Si5 O5 106.1(2) . . ?
O11 Si5 C25A 114.1(2) . . ?
O6 Si5 C25A 103.8(2) . . ?
O5 Si5 C25A 108.99(18) . . ?
O11 Si5 C25 105.2(2) . . ?
O6 Si5 C25 108.1(3) . . ?
O5 Si5 C25 114.18(16) . . ?
O12 Si6 O6 113.0(2) . . ?
O12 Si6 O1 109.79(17) . 2_655 ?
O6 Si6 O1 106.86(18) . 2_655 ?
O12 Si6 C31 114.25(18) . . ?
O6 Si6 C31 105.02(18) . . ?
O1 Si6 C31 107.52(13) 2_655 . ?
O12 Na1 O8 69.74(13) . . ?
O12 Na1 O13 151.9(2) . . ?
O8 Na1 O13 88.30(19) . . ?
O12 Na1 O14 101.67(19) . . ?
O8 Na1 O14 138.7(2) . . ?
O13 Na1 O14 83.1(2) . . ?
O12 Na1 O5 87.24(14) . . ?
O8 Na1 O5 116.42(14) . . ?
O13 Na1 O5 119.0(2) . . ?
O14 Na1 O5 102.89(17) . . ?
O12 Na1 O4 117.42(14) . . ?
O8 Na1 O4 85.16(13) . . ?
O13 Na1 O4 76.12(18) . . ?
O14 Na1 O4 130.78(17) . . ?
O5 Na1 O4 54.01(10) . . ?
O15 Na2 O11 120.22(18) . . ?
O15 Na2 O9 117.65(17) . 2_655 ?
O11 Na2 O9 71.83(13) . 2_655 ?
O15 Na2 O2 115.72(17) . 2_655 ?
O11 Na2 O2 122.99(13) . 2_655 ?
O9 Na2 O2 92.06(13) 2_655 2_655 ?
O15 Na2 O1 114.15(16) . 2_655 ?
O11 Na2 O1 86.75(13) . 2_655 ?
O9 Na2 O1 127.98(13) 2_655 2_655 ?
O2 Na2 O1 60.66(11) 2_655 2_655 ?
Si1 O1 Si6 129.2(2) . 2_655 ?
Si1 O1 Na2 91.93(14) . 2_655 ?
Si6 O1 Na2 120.31(18) 2_655 2_655 ?
Si1 O2 Si2 126.3(2) . . ?
Si1 O2 Na2 97.57(15) . 2_655 ?
Si2 O2 Na2 120.30(18) . 2_655 ?
Si3 O3 Si2 135.5(2) . . ?
Si4 O4 Si3 128.8(2) . . ?
Si4 O4 Na1 96.98(16) . . ?
Si3 O4 Na1 116.55(19) . . ?
Si4 O5 Si5 127.7(2) . . ?
Si4 O5 Na1 96.99(16) . . ?
Si5 O5 Na1 114.01(18) . . ?
Si5 O6 Si6 134.3(2) . . ?
Si1 O7 Cu1 129.48(18) . 2_655 ?
Si1 O7 Cu1 128.31(18) . . ?
Cu1 O7 Cu1 101.82(13) 2_655 . ?
Si2 O8 Cu1 134.17(19) . . ?
Si2 O8 Na1 119.95(19) . . ?
Cu1 O8 Na1 95.55(14) . . ?
Si3 O9 Cu2 133.2(2) . 2_655 ?
Si3 O9 Na2 118.7(2) . 2_655 ?
Cu2 O9 Na2 91.60(14) 2_655 2_655 ?
Si4 O10 Cu2 129.48(19) . 2_655 ?
Si4 O10 Cu2 129.04(18) . . ?
Cu2 O10 Cu2 100.60(15) 2_655 . ?
Si5 O11 Cu2 136.3(2) . . ?
Si5 O11 Na2 122.86(19) . . ?
Cu2 O11 Na2 94.71(14) . . ?
Si6 O12 Cu1 134.5(2) . . ?
Si6 O12 Na1 117.5(2) . . ?
Cu1 O12 Na1 95.41(15) . . ?
C2 C1 C6 119.5(2) . . ?
C2 C1 Si1 118.4(2) . . ?
C6 C1 Si1 122.1(2) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.0(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C8 C7 C12 119.9(2) . . ?
C8 C7 Si2 122.1(3) . . ?
C12 C7 Si2 118.1(3) . . ?
C7 C8 C9 120.0(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C7 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C18 C13 C14 119.6(2) . . ?
C18 C13 Si3 120.5(2) . . ?
C14 C13 Si3 119.9(2) . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C24 119.6(2) . . ?
C20 C19 Si4 119.2(2) . . ?
C24 C19 Si4 121.2(2) . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.9(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 120.1(2) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C26 C25 C30 119.9(2) . . ?
C26 C25 Si5 118.4(4) . . ?
C30 C25 Si5 121.7(4) . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 119.9(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.0(2) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C30A C25A C26A 119.9(2) . . ?
C30A C25A Si5 116.8(4) . . ?
C26A C25A Si5 123.3(4) . . ?
C27A C26A C25A 120.0(2) . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C28A C27A C26A 120.0(2) . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C28A C29A 120.0(2) . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C30A C29A C28A 120.0(2) . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C25A C30A C29A 120.0(2) . . ?
C25A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C36 C31 C32 119.5(2) . . ?
C36 C31 Si6 120.0(3) . . ?
C32 C31 Si6 120.5(3) . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.4(2) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C37 O13 Na1 128.2(4) . . ?
C37 O13 H13O 104.6 . . ?
Na1 O13 H13O 105.1 . . ?
O13 C37 C38 111.6(3) . . ?
O13 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
O13 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41A O14 C39 114.0(3) . . ?
C39 O14 C41 112.6(3) . . ?
C41A O14 Na1 120.7(6) . . ?
C39 O14 Na1 119.6(3) . . ?
C41 O14 Na1 127.7(3) . . ?
O14 C39 C40 110.1(3) . . ?
O14 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
O14 C39 H39B 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O14 C41 C42 110.2(3) . . ?
O14 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
O14 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O14 C41A C42A 110.2(3) . . ?
O14 C41A H41C 109.6 . . ?
C42A C41A H41C 109.6 . . ?
O14 C41A H41D 109.6 . . ?
C42A C41A H41D 109.6 . . ?
H41C C41A H41D 108.1 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C45 O15 C43 114.7(3) . . ?
C43 O15 C45A 113.5(3) . . ?
C45 O15 Na2 112.7(3) . . ?
C43 O15 Na2 129.1(3) . . ?
C45A O15 Na2 102.7(7) . . ?
O15 C43 C44 110.1(3) . . ?
O15 C43 H43A 109.6 . . ?
C44 C43 H43A 109.6 . . ?
O15 C43 H43B 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O15 C45 C46 110.6(3) . . ?
O15 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
O15 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O15 C45A C46A 109.7(3) . . ?
O15 C45A Na2 48.4(5) . . ?
C46A C45A Na2 95.8(10) . . ?
O15 C45A H45C 109.7 . . ?
C46A C45A H45C 109.7 . . ?
O15 C45A H45D 109.7 . . ?
C46A C45A H45D 109.7 . . ?
H45C C45A H45D 108.2 . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 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 O8 1.905(3) . ?
Cu1 O12 1.911(3) . ?
Cu1 O7 1.940(3) 2_655 ?
Cu1 O7 1.962(3) . ?
Cu2 O11 1.898(3) . ?
Cu2 O9 1.917(3) 2_655 ?
Cu2 O10 1.944(3) 2_655 ?
Cu2 O10 1.948(3) . ?
Si1 O7 1.609(3) . ?
Si1 O1 1.637(3) . ?
Si1 O2 1.639(3) . ?
Si1 C1 1.875(3) . ?
Si2 O8 1.580(3) . ?
Si2 O3 1.638(4) . ?
Si2 O2 1.660(3) . ?
Si2 C7 1.864(4) . ?
Si3 O9 1.584(3) . ?
Si3 O3 1.634(4) . ?
Si3 O4 1.652(3) . ?
Si3 C13 1.874(3) . ?
Si4 O10 1.611(3) . ?
Si4 O4 1.630(4) . ?
Si4 O5 1.634(3) . ?
Si4 C19 1.865(3) . ?
Si4 Na1 3.459(3) . ?
Si5 O11 1.585(3) . ?
Si5 O6 1.630(4) . ?
Si5 O5 1.654(3) . ?
Si5 C25A 1.836(6) . ?
Si5 C25 1.906(6) . ?
Si6 O12 1.586(3) . ?
Si6 O6 1.632(4) . ?
Si6 O1 1.657(3) 2_655 ?
Si6 C31 1.882(3) . ?
Na1 O12 2.365(4) . ?
Na1 O8 2.365(4) . ?
Na1 O13 2.404(5) . ?
Na1 O14 2.413(5) . ?
Na1 O5 2.857(5) . ?
Na1 O4 2.860(4) . ?
Na2 O15 2.214(5) . ?
Na2 O11 2.261(4) . ?
Na2 O9 2.344(4) 2_655 ?
Na2 O2 2.475(4) 2_655 ?
Na2 O1 2.629(4) 2_655 ?
C1 C2 1.395(2) . ?
C1 C6 1.397(2) . ?
C2 C3 1.393(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.394(2) . ?
C7 C12 1.396(2) . ?
C8 C9 1.396(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.395(2) . ?
C13 C14 1.396(2) . ?
C14 C15 1.395(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.395(2) . ?
C19 C24 1.396(2) . ?
C20 C21 1.394(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.395(3) . ?
C25 C30 1.396(3) . ?
C26 C27 1.395(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C25A C30A 1.395(3) . ?
C25A C26A 1.396(3) . ?
C26A C27A 1.395(3) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.395(3) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.395(3) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.395(3) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31 C36 1.395(2) . ?
C31 C32 1.396(2) . ?
C32 C33 1.395(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O13 C37 1.426(3) . ?
O13 H13O 0.9000 . ?
C37 C38 1.509(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O14 C41A 1.429(3) . ?
O14 C39 1.435(3) . ?
O14 C41 1.437(3) . ?
C39 C40 1.515(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.514(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41A C42A 1.520(3) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
O15 C45 1.422(3) . ?
O15 C43 1.432(3) . ?
O15 C45A 1.433(3) . ?
C43 C44 1.520(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.519(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45A C46A 1.522(3) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 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
O7 Si1 O1 Si6 36.6(3) . . . 2_655 ?
O2 Si1 O1 Si6 153.7(3) . . . 2_655 ?
C1 Si1 O1 Si6 -87.1(3) . . . 2_655 ?
O7 Si1 O1 Na2 -96.15(17) . . . 2_655 ?
O2 Si1 O1 Na2 20.97(17) . . . 2_655 ?
C1 Si1 O1 Na2 140.19(13) . . . 2_655 ?
O7 Si1 O2 Si2 -42.3(3) . . . . ?
O1 Si1 O2 Si2 -159.3(2) . . . . ?
C1 Si1 O2 Si2 81.6(3) . . . . ?
O7 Si1 O2 Na2 94.53(17) . . . 2_655 ?
O1 Si1 O2 Na2 -22.53(18) . . . 2_655 ?
C1 Si1 O2 Na2 -141.65(10) . . . 2_655 ?
O8 Si2 O2 Si1 19.4(3) . . . . ?
O3 Si2 O2 Si1 142.7(2) . . . . ?
C7 Si2 O2 Si1 -105.5(3) . . . . ?
O8 Si2 O2 Na2 -108.8(2) . . . 2_655 ?
O3 Si2 O2 Na2 14.5(2) . . . 2_655 ?
C7 Si2 O2 Na2 126.3(2) . . . 2_655 ?
O9 Si3 O3 Si2 49.7(4) . . . . ?
O4 Si3 O3 Si2 -71.9(3) . . . . ?
C13 Si3 O3 Si2 174.2(3) . . . . ?
O8 Si2 O3 Si3 53.5(4) . . . . ?
O2 Si2 O3 Si3 -68.9(3) . . . . ?
C7 Si2 O3 Si3 178.5(3) . . . . ?
O10 Si4 O4 Si3 -37.6(4) . . . . ?
O5 Si4 O4 Si3 -156.2(3) . . . . ?
C19 Si4 O4 Si3 84.9(3) . . . . ?
O10 Si4 O4 Na1 94.99(18) . . . . ?
O5 Si4 O4 Na1 -23.66(19) . . . . ?
C19 Si4 O4 Na1 -142.54(15) . . . . ?
O9 Si3 O4 Si4 13.9(4) . . . . ?
O3 Si3 O4 Si4 136.3(3) . . . . ?
C13 Si3 O4 Si4 -112.1(3) . . . . ?
O9 Si3 O4 Na1 -111.3(2) . . . . ?
O3 Si3 O4 Na1 11.1(2) . . . . ?
C13 Si3 O4 Na1 122.68(18) . . . . ?
O10 Si4 O5 Si5 34.0(4) . . . . ?
O4 Si4 O5 Si5 151.5(3) . . . . ?
C19 Si4 O5 Si5 -89.2(3) . . . . ?
O10 Si4 O5 Na1 -93.79(18) . . . . ?
O4 Si4 O5 Na1 23.69(19) . . . . ?
C19 Si4 O5 Na1 143.05(9) . . . . ?
O11 Si5 O5 Si4 -14.7(4) . . . . ?
O6 Si5 O5 Si4 -136.8(3) . . . . ?
C25A Si5 O5 Si4 112.0(3) . . . . ?
C25 Si5 O5 Si4 104.2(4) . . . . ?
O11 Si5 O5 Na1 106.1(2) . . . . ?
O6 Si5 O5 Na1 -16.0(2) . . . . ?
C25A Si5 O5 Na1 -127.2(2) . . . . ?
C25 Si5 O5 Na1 -135.0(3) . . . . ?
O11 Si5 O6 Si6 -42.6(4) . . . . ?
O5 Si5 O6 Si6 78.9(3) . . . . ?
C25A Si5 O6 Si6 -166.3(3) . . . . ?
C25 Si5 O6 Si6 -158.2(3) . . . . ?
O12 Si6 O6 Si5 -56.3(4) . . . . ?
O1 Si6 O6 Si5 64.6(3) 2_655 . . . ?
C31 Si6 O6 Si5 178.6(3) . . . . ?
O1 Si1 O7 Cu1 -35.3(3) . . . 2_655 ?
O2 Si1 O7 Cu1 -148.8(2) . . . 2_655 ?
C1 Si1 O7 Cu1 87.9(3) . . . 2_655 ?
O1 Si1 O7 Cu1 153.3(2) . . . . ?
O2 Si1 O7 Cu1 39.8(3) . . . . ?
C1 Si1 O7 Cu1 -83.6(3) . . . . ?
O3 Si2 O8 Cu1 -107.1(3) . . . . ?
O2 Si2 O8 Cu1 12.0(4) . . . . ?
C7 Si2 O8 Cu1 132.7(3) . . . . ?
O3 Si2 O8 Na1 28.5(3) . . . . ?
O2 Si2 O8 Na1 147.6(2) . . . . ?
C7 Si2 O8 Na1 -91.7(2) . . . . ?
O3 Si3 O9 Cu2 -102.8(3) . . . 2_655 ?
O4 Si3 O9 Cu2 16.0(4) . . . 2_655 ?
C13 Si3 O9 Cu2 138.3(3) . . . 2_655 ?
O3 Si3 O9 Na2 21.0(3) . . . 2_655 ?
O4 Si3 O9 Na2 139.9(2) . . . 2_655 ?
C13 Si3 O9 Na2 -97.8(2) . . . 2_655 ?
O4 Si4 O10 Cu2 38.3(3) . . . 2_655 ?
O5 Si4 O10 Cu2 153.6(3) . . . 2_655 ?
C19 Si4 O10 Cu2 -83.9(3) . . . 2_655 ?
O4 Si4 O10 Cu2 -154.6(3) . . . . ?
O5 Si4 O10 Cu2 -39.3(3) . . . . ?
C19 Si4 O10 Cu2 83.2(3) . . . . ?
O6 Si5 O11 Cu2 113.9(3) . . . . ?
O5 Si5 O11 Cu2 -4.7(4) . . . . ?
C25A Si5 O11 Cu2 -128.4(3) . . . . ?
C25 Si5 O11 Cu2 -128.8(3) . . . . ?
O6 Si5 O11 Na2 -30.8(3) . . . . ?
O5 Si5 O11 Na2 -149.4(2) . . . . ?
C25A Si5 O11 Na2 86.9(2) . . . . ?
C25 Si5 O11 Na2 86.5(3) . . . . ?
O9 Cu2 O11 Si5 -178.9(3) 2_655 . . . ?
O10 Cu2 O11 Si5 1.5(3) . . . . ?
Cu2 Cu2 O11 Si5 -9.7(4) 2_655 . . . ?
O9 Cu2 O11 Na2 -28.04(16) 2_655 . . . ?
O10 Cu2 O11 Na2 152.32(16) . . . . ?
Cu2 Cu2 O11 Na2 141.12(8) 2_655 . . . ?
O6 Si6 O12 Cu1 103.3(3) . . . . ?
O1 Si6 O12 Cu1 -15.9(4) 2_655 . . . ?
C31 Si6 O12 Cu1 -136.7(3) . . . . ?
O6 Si6 O12 Na1 -28.1(3) . . . . ?
O1 Si6 O12 Na1 -147.2(2) 2_655 . . . ?
C31 Si6 O12 Na1 91.9(2) . . . . ?
O7 Si1 C1 C2 -40.46(18) . . . . ?
O1 Si1 C1 C2 81.97(18) . . . . ?
O2 Si1 C1 C2 -163.11(17) . . . . ?
O7 Si1 C1 C6 139.49(19) . . . . ?
O1 Si1 C1 C6 -98.08(19) . . . . ?
O2 Si1 C1 C6 16.84(18) . . . . ?
O8 Si2 C7 C8 -10.5(2) . . . . ?
O3 Si2 C7 C8 -134.9(2) . . . . ?
O2 Si2 C7 C8 113.0(2) . . . . ?
O8 Si2 C7 C12 169.5(2) . . . . ?
O3 Si2 C7 C12 45.1(2) . . . . ?
O2 Si2 C7 C12 -67.0(2) . . . . ?
O9 Si3 C13 C18 -39.8(2) . . . . ?
O3 Si3 C13 C18 -163.0(2) . . . . ?
O4 Si3 C13 C18 84.2(2) . . . . ?
O9 Si3 C13 C14 140.2(2) . . . . ?
O3 Si3 C13 C14 17.0(2) . . . . ?
O4 Si3 C13 C14 -95.8(2) . . . . ?
O10 Si4 C19 C20 44.83(19) . . . . ?
O4 Si4 C19 C20 -76.27(19) . . . . ?
O5 Si4 C19 C20 167.65(19) . . . . ?
O10 Si4 C19 C24 -135.14(19) . . . . ?
O4 Si4 C19 C24 103.7(2) . . . . ?
O5 Si4 C19 C24 -12.3(2) . . . . ?
O11 Si5 C25A C30A 7.4(4) . . . . ?
O6 Si5 C25A C30A 129.8(4) . . . . ?
O5 Si5 C25A C30A -117.5(4) . . . . ?
C25 Si5 C25A C30A 9.6(14) . . . . ?
O11 Si5 C25A C26A -172.6(4) . . . . ?
O6 Si5 C25A C26A -50.2(4) . . . . ?
O5 Si5 C25A C26A 62.5(4) . . . . ?
C25 Si5 C25A C26A -170.4(14) . . . . ?
O12 Si6 C31 C36 46.0(2) . . . . ?
O6 Si6 C31 C36 170.4(2) . . . . ?
O1 Si6 C31 C36 -76.1(2) 2_655 . . . ?
O12 Si6 C31 C32 -134.0(2) . . . . ?
O6 Si6 C31 C32 -9.6(2) . . . . ?
O1 Si6 C31 C32 103.9(2) 2_655 . . . ?
Na1 O13 C37 C38 -175.3(6) . . . . ?
C41A O14 C39 C40 -166.0(11) . . . . ?
C41 O14 C39 C40 169.0(9) . . . . ?
Na1 O14 C39 C40 -12.4(11) . . . . ?
C41A O14 C41 C42 83.4(14) . . . . ?
C39 O14 C41 C42 -178.1(10) . . . . ?
Na1 O14 C41 C42 3.4(15) . . . . ?
C39 O14 C41A C42A -109.2(17) . . . . ?
C41 O14 C41A C42A -17.6(18) . . . . ?
Na1 O14 C41A C42A 97.5(19) . . . . ?
C45 O15 C43 C44 -173.9(6) . . . . ?
C45A O15 C43 C44 160.4(11) . . . . ?
Na2 O15 C43 C44 28.9(9) . . . . ?
C43 O15 C45 C46 -81.1(8) . . . . ?
C45A O15 C45 C46 11.3(11) . . . . ?
Na2 O15 C45 C46 79.9(6) . . . . ?
C43 O15 C45 Na2 -161.0(7) . . . . ?
C45A O15 C45 Na2 -68.6(12) . . . . ?
C45 O15 C45A C46A -162(2) . . . . ?
C43 O15 C45A C46A -63.4(18) . . . . ?
Na2 O15 C45A C46A 80.0(14) . . . . ?
C45 O15 C45A Na2 118.3(12) . . . . ?
C43 O15 C45A Na2 -143.4(8) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0001 2.0000 1.0001 -0.0014 -0.0089 0.2457
0.0000 -0.0000 1.0000 0.0537 -0.0567 0.0112
-1.0000 0.0000 0.0000 -0.0529 0.0036 -0.0012
1.0000 -0.0000 -0.0000 0.0529 -0.0036 0.0012
-0.9999 -2.0000 -0.0000 -0.0507 -0.0407 -0.2371
-2.0000 0.0000 1.0000 -0.0521 -0.0495 0.0087
2.0000 -0.0000 -1.0000 0.0521 0.0495 -0.0087
-0.0000 0.0000 -1.0000 -0.0537 0.0567 -0.0112
3.0000 -0.0000 -2.0000 0.0512 0.1027 -0.0186
