#------------------------------------------------------------------------------
#$Date: 2024-12-06 22:06:27 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/24/1572446.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_1572446
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_absolute_configuration ad
_chemical_formula_moiety         'C84 H96 Cu4 Na4 O30 Si12, 2(C2 H6 O)'
_chemical_formula_sum            'C88 H108 Cu4 Na4 O32 Si12'
_chemical_formula_weight         2360.99
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.04564(12)
_cell_length_b                   19.44883(9)
_cell_length_c                   12.70519(7)
_cell_measurement_reflns_used    78257
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.668
_cell_measurement_theta_min      3.063
_cell_volume                     5200.40(5)
_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 0.993
_diffrn_measurement_device_type
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            138074
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.943
_diffrn_reflns_theta_min         3.094
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.069
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.719
_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    1.508
_exptl_crystal_description       prism
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.864
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details
;
 Flack x determined using 4609 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.034(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         11026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0432
_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)+(0.0805P)²+4.7647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1221
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                10531
_reflns_number_total             11026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nr02173h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1572445--1572463.cif.'
_cod_database_code               1572446
_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   0.579
_shelx_estimated_absorpt_t_max   0.691
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.44900(3) 0.44585(3) 0.47286(4) 0.02126(14) Uani 1 1 d . . . . .
Cu2 Cu 0.45024(3) 0.55507(3) 0.16779(5) 0.02154(14) Uani 1 1 d . . . . .
Si1 Si 0.30809(5) 0.49857(6) 0.20214(8) 0.0223(2) Uani 1 1 d . . . . .
Si2 Si 0.30674(5) 0.50397(6) 0.44307(8) 0.0229(2) Uani 1 1 d . . . . .
Si3 Si 0.40573(5) 0.60148(5) 0.51263(8) 0.0210(2) Uani 1 1 d . . . . .
Si4 Si 0.49716(5) 0.70778(6) 0.44044(8) 0.0227(2) Uani 1 1 d . . . . .
Si5 Si 0.50274(5) 0.70880(6) 0.19894(8) 0.0227(2) Uani 1 1 d . . . . .
Si6 Si 0.59451(5) 0.60213(5) 0.13454(8) 0.0214(2) Uani 1 1 d . . . . .
Na1 Na 0.35718(8) 0.34845(9) 0.36065(14) 0.0307(4) Uani 1 1 d . . . . .
Na2 Na 0.34530(9) 0.66856(10) 0.17030(19) 0.0390(4) Uani 1 1 d . . . . .
O1 O 0.28135(15) 0.50439(16) 0.3219(2) 0.0282(6) Uani 1 1 d . . . . .
O2 O 0.33623(14) 0.58102(15) 0.4670(2) 0.0245(6) Uani 1 1 d . . . . .
O3 O 0.42533(14) 0.67664(15) 0.4642(2) 0.0250(6) Uani 1 1 d . . . . .
O4 O 0.49598(15) 0.73541(16) 0.3198(2) 0.0296(6) Uani 1 1 d . . . . .
O5 O 0.57520(14) 0.67567(15) 0.1885(2) 0.0246(6) Uani 1 1 d . . . . .
O6 O 0.33764(14) 0.41978(15) 0.1889(2) 0.0246(6) Uani 1 1 d . . . . .
O7 O 0.36041(14) 0.55461(16) 0.1741(3) 0.0279(6) Uani 1 1 d . . . . .
O8 O 0.35844(14) 0.44598(16) 0.4632(2) 0.0270(6) Uani 1 1 d . . . . .
O9 O 0.45851(14) 0.54549(14) 0.4798(2) 0.0256(6) Uani 1 1 d . . . . .
O10 O 0.55051(14) 0.65199(14) 0.4607(2) 0.0254(6) Uani 1 1 d . . . . .
O11 O 0.45167(15) 0.65326(15) 0.1649(3) 0.0278(6) Uani 1 1 d . . . . .
O12 O 0.54196(14) 0.54475(15) 0.1619(3) 0.0265(6) Uani 1 1 d . . . . .
C1 C 0.2374(2) 0.5134(2) 0.1150(3) 0.0259(8) Uani 1 1 d . . . . .
C2 C 0.2408(2) 0.5026(3) 0.0071(4) 0.0359(10) Uani 1 1 d . . . . .
H2 H 0.2770 0.4801 -0.0214 0.043 Uiso 1 1 calc R U . . .
C3 C 0.1929(3) 0.5237(3) -0.0601(4) 0.0425(12) Uani 1 1 d . . . . .
H3 H 0.1966 0.5160 -0.1337 0.051 Uiso 1 1 calc R U . . .
C4 C 0.1394(2) 0.5563(3) -0.0203(4) 0.0384(10) Uani 1 1 d . . . . .
H4 H 0.1067 0.5715 -0.0662 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1343(3) 0.5662(3) 0.0875(4) 0.0433(12) Uani 1 1 d . . . . .
H5 H 0.0976 0.5879 0.1159 0.052 Uiso 1 1 calc R U . . .
C6 C 0.1830(2) 0.5444(3) 0.1545(4) 0.0367(10) Uani 1 1 d . . . . .
H6 H 0.1788 0.5510 0.2283 0.044 Uiso 1 1 calc R U . . .
C7 C 0.2341(2) 0.4932(2) 0.5255(3) 0.0263(8) Uani 1 1 d . . . . .
C8 C 0.1789(2) 0.5314(3) 0.5043(4) 0.0334(9) Uani 1 1 d . . . . .
H8 H 0.1788 0.5622 0.4463 0.040 Uiso 1 1 calc R U . . .
C9 C 0.1248(2) 0.5255(3) 0.5650(4) 0.0373(11) Uani 1 1 d . . . . .
H9 H 0.0887 0.5532 0.5505 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1235(3) 0.4784(3) 0.6480(4) 0.0413(11) Uani 1 1 d . . . . .
H10 H 0.0862 0.4733 0.6894 0.050 Uiso 1 1 calc R U . . .
C11 C 0.1758(3) 0.4400(3) 0.6693(5) 0.0471(12) Uani 1 1 d . . . . .
H11 H 0.1748 0.4077 0.7253 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2317(2) 0.4476(3) 0.6089(4) 0.0384(10) Uani 1 1 d . . . . .
H12 H 0.2681 0.4209 0.6258 0.046 Uiso 1 1 calc R U . . .
C13 C 0.40067(19) 0.6108(2) 0.6580(3) 0.0247(8) Uani 1 1 d . . . . .
C14 C 0.4556(2) 0.6281(2) 0.7147(4) 0.0312(9) Uani 1 1 d . . . . .
H14 H 0.4945 0.6348 0.6783 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4537(3) 0.6355(3) 0.8237(4) 0.0375(10) Uani 1 1 d . . . . .
H15 H 0.4912 0.6476 0.8609 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3974(3) 0.6253(3) 0.8782(4) 0.0354(10) Uani 1 1 d . . . . .
H16 H 0.3963 0.6301 0.9526 0.043 Uiso 1 1 calc R U . . .
C17 C 0.3423(2) 0.6080(3) 0.8234(4) 0.0361(10) Uani 1 1 d . . . . .
H17 H 0.3036 0.6015 0.8604 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3440(2) 0.6003(2) 0.7149(4) 0.0307(9) Uani 1 1 d . . . . .
H18 H 0.3063 0.5877 0.6783 0.037 Uiso 1 1 calc R U . . .
C19 C 0.5082(2) 0.7857(2) 0.5250(3) 0.0250(8) Uani 1 1 d . . . . .
C20 C 0.4736(2) 0.8460(2) 0.5073(4) 0.0303(9) Uani 1 1 d . . . . .
H20 H 0.4444 0.8480 0.4504 0.036 Uiso 1 1 calc R U . . .
C21 C 0.4813(2) 0.9028(2) 0.5716(4) 0.0334(9) Uani 1 1 d . . . . .
H21 H 0.4569 0.9431 0.5594 0.040 Uiso 1 1 calc R U . . .
C22 C 0.5249(2) 0.9011(2) 0.6541(4) 0.0346(10) Uani 1 1 d . . . . .
H22 H 0.5305 0.9402 0.6980 0.042 Uiso 1 1 calc R U . . .
C23 C 0.5599(2) 0.8422(2) 0.6716(4) 0.0357(10) Uani 1 1 d . . . . .
H23 H 0.5898 0.8408 0.7275 0.043 Uiso 1 1 calc R U . . .
C24 C 0.5515(2) 0.7847(2) 0.6078(4) 0.0316(9) Uani 1 1 d . . . . .
H24 H 0.5756 0.7443 0.6209 0.038 Uiso 1 1 calc R U . . .
C25 C 0.49270(19) 0.7881(2) 0.1171(3) 0.0245(8) Uani 1 1 d . . . . .
C26 C 0.4907(2) 0.7836(3) 0.0073(4) 0.0338(9) Uani 1 1 d . . . . .
H26 H 0.4986 0.7405 -0.0254 0.041 Uiso 1 1 calc R U . . .
C27 C 0.4774(2) 0.8403(3) -0.0551(4) 0.0366(10) Uani 1 1 d . . . . .
H27 H 0.4773 0.8361 -0.1296 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4643(2) 0.9026(3) -0.0086(4) 0.0377(11) Uani 1 1 d . . . . .
H28 H 0.4543 0.9413 -0.0510 0.045 Uiso 1 1 calc R U . . .
C29 C 0.4657(3) 0.9087(3) 0.0999(4) 0.0441(13) Uani 1 1 d . . . . .
H29 H 0.4569 0.9517 0.1321 0.053 Uiso 1 1 calc R U . . .
C30 C 0.4801(3) 0.8518(2) 0.1618(4) 0.0358(10) Uani 1 1 d . . . . .
H30 H 0.4813 0.8566 0.2362 0.043 Uiso 1 1 calc R U . . .
C31 C 0.60475(19) 0.6140(2) -0.0099(3) 0.0274(8) Uani 1 1 d . . . . .
C32 C 0.5973(3) 0.5592(3) -0.0796(4) 0.0407(11) Uani 1 1 d . . . . .
H32 H 0.5848 0.5155 -0.0534 0.049 Uiso 1 1 calc R U . . .
C33 C 0.6080(3) 0.5675(3) -0.1874(4) 0.0511(16) Uani 1 1 d . . . . .
H33 H 0.6037 0.5293 -0.2334 0.061 Uiso 1 1 calc R U . . .
C34 C 0.6248(3) 0.6304(4) -0.2272(4) 0.0496(15) Uani 1 1 d . . . . .
H34 H 0.6317 0.6359 -0.3006 0.059 Uiso 1 1 calc R U . . .
C35 C 0.6318(3) 0.6863(3) -0.1600(4) 0.0459(13) Uani 1 1 d . . . . .
H35 H 0.6432 0.7300 -0.1874 0.055 Uiso 1 1 calc R U . . .
C36 C 0.6219(2) 0.6780(3) -0.0522(4) 0.0359(10) Uani 1 1 d . . . . .
H36 H 0.6268 0.7163 -0.0066 0.043 Uiso 1 1 calc R U . . .
O13 O 0.2918(2) 0.2603(2) 0.3741(4) 0.0568(12) Uani 1 1 d . . . . .
H13O H 0.2491 0.2599 0.3781 0.085 Uiso 1 1 d R U . . .
C37 C 0.3146(3) 0.1916(3) 0.3673(6) 0.0555(15) Uani 1 1 d . . . . .
H37A H 0.2828 0.1602 0.3983 0.067 Uiso 1 1 calc R U . . .
H37B H 0.3542 0.1875 0.4091 0.067 Uiso 1 1 calc R U . . .
C38 C 0.3278(4) 0.1702(4) 0.2562(6) 0.0628(17) Uani 1 1 d . . . . .
H38A H 0.2897 0.1775 0.2132 0.094 Uiso 1 1 calc R U . . .
H38B H 0.3394 0.1214 0.2547 0.094 Uiso 1 1 calc R U . . .
H38C H 0.3629 0.1976 0.2279 0.094 Uiso 1 1 calc R U . . .
O14 O 0.33842(19) 0.7401(2) 0.3112(4) 0.0482(9) Uani 1 1 d . . . . .
H14O H 0.3612 0.7215 0.3639 0.072 Uiso 1 1 d R U . . .
C39 C 0.2781(3) 0.7613(4) 0.3506(6) 0.0568(15) Uani 1 1 d . . . . .
H39A H 0.2608 0.7980 0.3048 0.068 Uiso 1 1 calc R U . . .
H39B H 0.2834 0.7807 0.4221 0.068 Uiso 1 1 calc R U . . .
C40 C 0.2323(3) 0.7034(4) 0.3548(7) 0.0675(19) Uani 1 1 d . . . . .
H40A H 0.2131 0.6969 0.2853 0.101 Uiso 1 1 calc R U . . .
H40B H 0.1990 0.7137 0.4063 0.101 Uiso 1 1 calc R U . . .
H40C H 0.2547 0.6613 0.3756 0.101 Uiso 1 1 calc R U . . .
O15 O 0.2675(2) 0.6949(2) 0.0498(4) 0.0579(11) Uani 1 1 d . . . . .
H15O H 0.2506 0.6597 0.0135 0.087 Uiso 1 1 d R U . . .
C41 C 0.2753(4) 0.7532(4) -0.0207(6) 0.0645(19) Uani 1 1 d . . . . .
H41A H 0.2336 0.7666 -0.0503 0.077 Uiso 1 1 calc R U . . .
H41B H 0.3036 0.7403 -0.0798 0.077 Uiso 1 1 calc R U . . .
C42 C 0.3034(4) 0.8123(4) 0.0389(8) 0.072(2) Uani 1 1 d . . . . .
H42A H 0.3104 0.8510 -0.0092 0.107 Uiso 1 1 calc R U . . .
H42B H 0.3440 0.7982 0.0699 0.107 Uiso 1 1 calc R U . . .
H42C H 0.2741 0.8263 0.0949 0.107 Uiso 1 1 calc R U . . .
O16 O 0.1618(3) 0.2710(3) 0.3860(6) 0.0803(17) Uani 1 1 d . . . . .
H16O H 0.1408 0.2351 0.4142 0.121 Uiso 1 1 d R U . . .
C43 C 0.1328(3) 0.2994(3) 0.2897(6) 0.0548(16) Uani 1 1 d . . . . .
H43A H 0.1373 0.2664 0.2308 0.066 Uiso 1 1 calc R U . . .
H43B H 0.0870 0.3082 0.3012 0.066 Uiso 1 1 calc R U . . .
C44 C 0.1656(4) 0.3640(4) 0.2644(7) 0.070(2) Uani 1 1 d . . . . .
H44A H 0.1383 0.3923 0.2194 0.105 Uiso 1 1 calc R U . . .
H44B H 0.2053 0.3538 0.2272 0.105 Uiso 1 1 calc R U . . .
H44C H 0.1751 0.3889 0.3295 0.105 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
O10 Cu1 O8 90.09(14) 2_665 . ?
O10 Cu1 O9 173.47(13) 2_665 . ?
O8 Cu1 O9 95.97(13) . . ?
O10 Cu1 O9 94.82(13) 2_665 2_665 ?
O8 Cu1 O9 174.86(12) . 2_665 ?
O9 Cu1 O9 79.06(14) . 2_665 ?
O7 Cu2 O11 91.22(14) . . ?
O7 Cu2 O12 173.80(13) . . ?
O11 Cu2 O12 94.99(13) . . ?
O7 Cu2 O12 94.65(13) . 2_665 ?
O11 Cu2 O12 173.38(13) . 2_665 ?
O12 Cu2 O12 79.16(13) . 2_665 ?
O7 Si1 O1 113.67(17) . . ?
O7 Si1 O6 110.50(16) . . ?
O1 Si1 O6 106.75(16) . . ?
O7 Si1 C1 108.15(18) . . ?
O1 Si1 C1 105.50(18) . . ?
O6 Si1 C1 112.24(17) . . ?
O8 Si2 O1 112.36(17) . . ?
O8 Si2 O2 110.94(16) . . ?
O1 Si2 O2 107.04(16) . . ?
O8 Si2 C7 113.07(19) . . ?
O1 Si2 C7 105.21(18) . . ?
O2 Si2 C7 107.85(17) . . ?
O9 Si3 O2 111.30(16) . . ?
O9 Si3 O3 109.41(16) . . ?
O2 Si3 O3 108.15(16) . . ?
O9 Si3 C13 111.28(18) . . ?
O2 Si3 C13 109.09(17) . . ?
O3 Si3 C13 107.50(17) . . ?
O10 Si4 O4 113.03(17) . . ?
O10 Si4 O3 111.54(16) . . ?
O4 Si4 O3 106.19(17) . . ?
O10 Si4 C19 111.91(18) . . ?
O4 Si4 C19 106.00(18) . . ?
O3 Si4 C19 107.77(17) . . ?
O11 Si5 O4 114.54(17) . . ?
O11 Si5 O5 109.67(16) . . ?
O4 Si5 O5 106.21(16) . . ?
O11 Si5 C25 109.48(18) . . ?
O4 Si5 C25 104.64(18) . . ?
O5 Si5 C25 112.26(17) . . ?
O12 Si6 O5 110.17(16) . . ?
O12 Si6 O6 109.08(16) . 2_665 ?
O5 Si6 O6 105.44(16) . 2_665 ?
O12 Si6 C31 112.22(19) . . ?
O5 Si6 C31 109.48(18) . . ?
O6 Si6 C31 110.24(17) 2_665 . ?
O13 Na1 O8 127.16(18) . . ?
O13 Na1 O10 118.48(16) . 2_665 ?
O8 Na1 O10 71.54(12) . 2_665 ?
O13 Na1 O6 112.24(17) . . ?
O8 Na1 O6 92.12(12) . . ?
O10 Na1 O6 126.14(12) 2_665 . ?
O13 Na1 O5 105.16(16) . 2_665 ?
O8 Na1 O5 127.35(12) . 2_665 ?
O10 Na1 O5 90.11(12) 2_665 2_665 ?
O6 Na1 O5 59.37(10) . 2_665 ?
O7 Na2 O11 74.31(12) . . ?
O7 Na2 O14 126.73(17) . . ?
O11 Na2 O14 99.65(15) . . ?
O7 Na2 O15 109.66(17) . . ?
O11 Na2 O15 135.63(18) . . ?
O14 Na2 O15 110.03(18) . . ?
Si1 O1 Si2 140.4(2) . . ?
Si3 O2 Si2 128.87(19) . . ?
Si3 O3 Si4 128.63(19) . . ?
Si4 O4 Si5 141.6(2) . . ?
Si6 O5 Si5 126.89(19) . . ?
Si6 O5 Na1 93.30(14) . 2_665 ?
Si5 O5 Na1 119.71(15) . 2_665 ?
Si6 O6 Si1 127.36(19) 2_665 . ?
Si6 O6 Na1 94.40(14) 2_665 . ?
Si1 O6 Na1 117.58(15) . . ?
Si1 O7 Cu2 134.81(19) . . ?
Si1 O7 Na2 125.80(17) . . ?
Cu2 O7 Na2 97.84(14) . . ?
Si2 O8 Cu1 134.04(19) . . ?
Si2 O8 Na1 119.10(17) . . ?
Cu1 O8 Na1 92.68(13) . . ?
Si3 O9 Cu1 127.80(17) . . ?
Si3 O9 Cu1 129.78(17) . 2_665 ?
Cu1 O9 Cu1 100.70(13) . 2_665 ?
Si4 O10 Cu1 134.46(18) . 2_665 ?
Si4 O10 Na1 120.47(17) . 2_665 ?
Cu1 O10 Na1 92.07(13) 2_665 2_665 ?
Si5 O11 Cu2 133.42(19) . . ?
Si5 O11 Na2 125.04(17) . . ?
Cu2 O11 Na2 96.63(13) . . ?
Si6 O12 Cu2 128.30(17) . . ?
Si6 O12 Cu2 129.86(18) . 2_665 ?
Cu2 O12 Cu2 100.67(13) . 2_665 ?
C6 C1 C2 117.7(4) . . ?
C6 C1 Si1 120.5(3) . . ?
C2 C1 Si1 121.2(3) . . ?
C3 C2 C1 121.8(5) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 120.2(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 119.1(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 121.1(5) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C12 C7 C8 117.1(4) . . ?
C12 C7 Si2 122.2(4) . . ?
C8 C7 Si2 120.8(3) . . ?
C9 C8 C7 122.1(5) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 119.5(5) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 119.7(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.7(5) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 120.9(5) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C18 118.0(4) . . ?
C14 C13 Si3 119.1(3) . . ?
C18 C13 Si3 122.9(3) . . ?
C15 C14 C13 120.8(5) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.8(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C24 C19 C20 118.2(4) . . ?
C24 C19 Si4 120.3(3) . . ?
C20 C19 Si4 121.5(3) . . ?
C21 C20 C19 120.9(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.4(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.9(4) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C30 C25 C26 117.3(4) . . ?
C30 C25 Si5 121.9(3) . . ?
C26 C25 Si5 120.4(3) . . ?
C27 C26 C25 121.8(4) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.0(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.3(5) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C32 C31 C36 117.6(4) . . ?
C32 C31 Si6 121.3(4) . . ?
C36 C31 Si6 121.1(3) . . ?
C31 C32 C33 121.1(5) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.9(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.8(6) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 121.2(5) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C37 O13 Na1 121.0(4) . . ?
C37 O13 H13O 109.4 . . ?
Na1 O13 H13O 129.5 . . ?
O13 C37 C38 112.4(6) . . ?
O13 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
O13 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
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 . . ?
C39 O14 Na2 120.7(4) . . ?
C39 O14 H14O 109.3 . . ?
Na2 O14 H14O 107.8 . . ?
O14 C39 C40 111.8(6) . . ?
O14 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
O14 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
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 . . ?
C41 O15 Na2 120.2(4) . . ?
C41 O15 H15O 108.8 . . ?
Na2 O15 H15O 116.9 . . ?
O15 C41 C42 109.3(6) . . ?
O15 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
O15 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
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 . . ?
C43 O16 H16O 114.8 . . ?
C44 C43 O16 108.0(6) . . ?
C44 C43 H43A 110.1 . . ?
O16 C43 H43A 110.1 . . ?
C44 C43 H43B 110.1 . . ?
O16 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
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 . . ?
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 O10 1.909(3) 2_665 ?
Cu1 O8 1.910(3) . ?
Cu1 O9 1.950(3) . ?
Cu1 O9 1.956(3) 2_665 ?
Cu1 Cu1 3.0076(11) 2_665 ?
Cu2 O7 1.892(3) . ?
Cu2 O11 1.910(3) . ?
Cu2 O12 1.942(3) . ?
Cu2 O12 1.950(3) 2_665 ?
Cu2 Cu2 2.9957(11) 2_665 ?
Si1 O7 1.590(3) . ?
Si1 O1 1.626(3) . ?
Si1 O6 1.662(3) . ?
Si1 C1 1.876(4) . ?
Si2 O8 1.588(3) . ?
Si2 O1 1.629(3) . ?
Si2 O2 1.650(3) . ?
Si2 C7 1.865(4) . ?
Si3 O9 1.610(3) . ?
Si3 O2 1.623(3) . ?
Si3 O3 1.639(3) . ?
Si3 C13 1.859(4) . ?
Si4 O10 1.582(3) . ?
Si4 O4 1.624(3) . ?
Si4 O3 1.656(3) . ?
Si4 C19 1.871(4) . ?
Si5 O11 1.584(3) . ?
Si5 O4 1.627(3) . ?
Si5 O5 1.661(3) . ?
Si5 C25 1.872(4) . ?
Si6 O12 1.609(3) . ?
Si6 O5 1.637(3) . ?
Si6 O6 1.643(3) 2_665 ?
Si6 C31 1.862(4) . ?
Na1 O13 2.205(4) . ?
Na1 O8 2.301(3) . ?
Na1 O10 2.322(3) 2_665 ?
Na1 O6 2.618(3) . ?
Na1 O5 2.651(3) 2_665 ?
Na2 O7 2.239(4) . ?
Na2 O11 2.260(4) . ?
Na2 O14 2.272(5) . ?
Na2 O15 2.299(5) . ?
C1 C6 1.388(6) . ?
C1 C2 1.389(6) . ?
C2 C3 1.384(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.384(6) . ?
C7 C8 1.405(6) . ?
C8 C9 1.380(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.358(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.411(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.403(6) . ?
C13 C18 1.410(6) . ?
C14 C15 1.393(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.391(6) . ?
C19 C20 1.400(6) . ?
C20 C21 1.383(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.390(6) . ?
C25 C26 1.397(6) . ?
C26 C27 1.386(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.394(7) . ?
C31 C36 1.404(7) . ?
C32 C33 1.397(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O13 C37 1.422(7) . ?
O13 H13O 0.8999 . ?
C37 C38 1.499(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O14 C39 1.426(8) . ?
O14 H14O 0.8999 . ?
C39 C40 1.483(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O15 C41 1.454(9) . ?
O15 H15O 0.8999 . ?
C41 C42 1.498(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O16 C43 1.475(10) . ?
O16 H16O 0.9002 . ?
C43 C44 1.467(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
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
O13 H13O O16 0.90 1.85 2.748(7) 172.7 .
O14 H14O O3 0.90 2.05 2.940(5) 169.8 .
O16 H16O O3 0.90 2.37 3.217(6) 156.7 3_546
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 Si2 -56.6(4) . . . . ?
O6 Si1 O1 Si2 65.5(3) . . . . ?
C1 Si1 O1 Si2 -175.0(3) . . . . ?
O8 Si2 O1 Si1 -43.4(4) . . . . ?
O2 Si2 O1 Si1 78.6(3) . . . . ?
C7 Si2 O1 Si1 -166.8(3) . . . . ?
O9 Si3 O2 Si2 29.7(3) . . . . ?
O3 Si3 O2 Si2 149.9(2) . . . . ?
C13 Si3 O2 Si2 -93.5(3) . . . . ?
O8 Si2 O2 Si3 -4.1(3) . . . . ?
O1 Si2 O2 Si3 -127.0(2) . . . . ?
C7 Si2 O2 Si3 120.3(3) . . . . ?
O9 Si3 O3 Si4 -30.2(3) . . . . ?
O2 Si3 O3 Si4 -151.6(2) . . . . ?
C13 Si3 O3 Si4 90.8(3) . . . . ?
O10 Si4 O3 Si3 5.4(3) . . . . ?
O4 Si4 O3 Si3 128.9(2) . . . . ?
C19 Si4 O3 Si3 -117.8(2) . . . . ?
O10 Si4 O4 Si5 40.6(4) . . . . ?
O3 Si4 O4 Si5 -82.0(4) . . . . ?
C19 Si4 O4 Si5 163.6(3) . . . . ?
O11 Si5 O4 Si4 59.9(4) . . . . ?
O5 Si5 O4 Si4 -61.3(4) . . . . ?
C25 Si5 O4 Si4 179.8(3) . . . . ?
O12 Si6 O5 Si5 -38.7(3) . . . . ?
O6 Si6 O5 Si5 -156.2(2) 2_665 . . . ?
C31 Si6 O5 Si5 85.2(3) . . . . ?
O12 Si6 O5 Na1 92.95(16) . . . 2_665 ?
O6 Si6 O5 Na1 -24.61(16) 2_665 . . 2_665 ?
C31 Si6 O5 Na1 -143.19(16) . . . 2_665 ?
O11 Si5 O5 Si6 9.1(3) . . . . ?
O4 Si5 O5 Si6 133.4(2) . . . . ?
C25 Si5 O5 Si6 -112.8(2) . . . . ?
O11 Si5 O5 Na1 -111.66(18) . . . 2_665 ?
O4 Si5 O5 Na1 12.6(2) . . . 2_665 ?
C25 Si5 O5 Na1 126.41(19) . . . 2_665 ?
O7 Si1 O6 Si6 -10.9(3) . . . 2_665 ?
O1 Si1 O6 Si6 -134.9(2) . . . 2_665 ?
C1 Si1 O6 Si6 109.9(2) . . . 2_665 ?
O7 Si1 O6 Na1 109.64(18) . . . . ?
O1 Si1 O6 Na1 -14.4(2) . . . . ?
C1 Si1 O6 Na1 -129.55(18) . . . . ?
O1 Si1 O7 Cu2 99.0(3) . . . . ?
O6 Si1 O7 Cu2 -21.0(3) . . . . ?
C1 Si1 O7 Cu2 -144.2(3) . . . . ?
O1 Si1 O7 Na2 -63.4(3) . . . . ?
O6 Si1 O7 Na2 176.61(19) . . . . ?
C1 Si1 O7 Na2 53.4(3) . . . . ?
O11 Cu2 O7 Si1 -165.2(3) . . . . ?
O12 Cu2 O7 Si1 17.9(3) 2_665 . . . ?
O11 Cu2 O7 Na2 0.54(16) . . . . ?
O12 Cu2 O7 Na2 -176.40(15) 2_665 . . . ?
O1 Si2 O8 Cu1 100.7(3) . . . . ?
O2 Si2 O8 Cu1 -19.1(3) . . . . ?
C7 Si2 O8 Cu1 -140.4(2) . . . . ?
O1 Si2 O8 Na1 -27.1(2) . . . . ?
O2 Si2 O8 Na1 -146.86(17) . . . . ?
C7 Si2 O8 Na1 91.8(2) . . . . ?
O2 Si3 O9 Cu1 -38.7(3) . . . . ?
O3 Si3 O9 Cu1 -158.1(2) . . . . ?
C13 Si3 O9 Cu1 83.2(3) . . . . ?
O2 Si3 O9 Cu1 159.3(2) . . . 2_665 ?
O3 Si3 O9 Cu1 39.8(3) . . . 2_665 ?
C13 Si3 O9 Cu1 -78.8(3) . . . 2_665 ?
O4 Si4 O10 Cu1 -101.6(3) . . . 2_665 ?
O3 Si4 O10 Cu1 18.0(3) . . . 2_665 ?
C19 Si4 O10 Cu1 138.8(2) . . . 2_665 ?
O4 Si4 O10 Na1 27.9(2) . . . 2_665 ?
O3 Si4 O10 Na1 147.47(17) . . . 2_665 ?
C19 Si4 O10 Na1 -91.7(2) . . . 2_665 ?
O4 Si5 O11 Cu2 -91.1(3) . . . . ?
O5 Si5 O11 Cu2 28.1(3) . . . . ?
C25 Si5 O11 Cu2 151.7(2) . . . . ?
O4 Si5 O11 Na2 57.9(3) . . . . ?
O5 Si5 O11 Na2 177.19(19) . . . . ?
C25 Si5 O11 Na2 -59.2(3) . . . . ?
O5 Si6 O12 Cu2 39.7(3) . . . . ?
O6 Si6 O12 Cu2 155.0(2) 2_665 . . . ?
C31 Si6 O12 Cu2 -82.6(3) . . . . ?
O5 Si6 O12 Cu2 -155.1(2) . . . 2_665 ?
O6 Si6 O12 Cu2 -39.8(3) 2_665 . . 2_665 ?
C31 Si6 O12 Cu2 82.6(3) . . . 2_665 ?
O7 Si1 C1 C6 -103.9(4) . . . . ?
O1 Si1 C1 C6 18.1(4) . . . . ?
O6 Si1 C1 C6 134.0(4) . . . . ?
O7 Si1 C1 C2 67.2(4) . . . . ?
O1 Si1 C1 C2 -170.8(4) . . . . ?
O6 Si1 C1 C2 -54.9(4) . . . . ?
C6 C1 C2 C3 2.0(8) . . . . ?
Si1 C1 C2 C3 -169.3(4) . . . . ?
C1 C2 C3 C4 -0.5(9) . . . . ?
C2 C3 C4 C5 -1.0(9) . . . . ?
C3 C4 C5 C6 0.8(9) . . . . ?
C2 C1 C6 C5 -2.2(8) . . . . ?
Si1 C1 C6 C5 169.2(4) . . . . ?
C4 C5 C6 C1 0.8(9) . . . . ?
O8 Si2 C7 C12 11.8(5) . . . . ?
O1 Si2 C7 C12 134.7(4) . . . . ?
O2 Si2 C7 C12 -111.3(4) . . . . ?
O8 Si2 C7 C8 -167.7(3) . . . . ?
O1 Si2 C7 C8 -44.7(4) . . . . ?
O2 Si2 C7 C8 69.3(4) . . . . ?
C12 C7 C8 C9 1.7(7) . . . . ?
Si2 C7 C8 C9 -178.8(4) . . . . ?
C7 C8 C9 C10 -2.4(8) . . . . ?
C8 C9 C10 C11 1.2(8) . . . . ?
C9 C10 C11 C12 0.6(9) . . . . ?
C8 C7 C12 C11 0.2(7) . . . . ?
Si2 C7 C12 C11 -179.3(4) . . . . ?
C10 C11 C12 C7 -1.3(9) . . . . ?
O9 Si3 C13 C14 56.5(4) . . . . ?
O2 Si3 C13 C14 179.6(3) . . . . ?
O3 Si3 C13 C14 -63.3(4) . . . . ?
O9 Si3 C13 C18 -122.6(4) . . . . ?
O2 Si3 C13 C18 0.6(4) . . . . ?
O3 Si3 C13 C18 117.6(4) . . . . ?
C18 C13 C14 C15 -0.9(7) . . . . ?
Si3 C13 C14 C15 -180.0(4) . . . . ?
C13 C14 C15 C16 0.5(7) . . . . ?
C14 C15 C16 C17 -0.4(8) . . . . ?
C15 C16 C17 C18 0.7(8) . . . . ?
C16 C17 C18 C13 -1.0(7) . . . . ?
C14 C13 C18 C17 1.1(7) . . . . ?
Si3 C13 C18 C17 -179.8(4) . . . . ?
O10 Si4 C19 C24 -11.6(4) . . . . ?
O4 Si4 C19 C24 -135.2(4) . . . . ?
O3 Si4 C19 C24 111.4(4) . . . . ?
O10 Si4 C19 C20 168.6(3) . . . . ?
O4 Si4 C19 C20 44.9(4) . . . . ?
O3 Si4 C19 C20 -68.4(4) . . . . ?
C24 C19 C20 C21 -1.1(7) . . . . ?
Si4 C19 C20 C21 178.7(4) . . . . ?
C19 C20 C21 C22 1.2(7) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C21 C22 C23 C24 -0.4(8) . . . . ?
C20 C19 C24 C23 0.3(7) . . . . ?
Si4 C19 C24 C23 -179.6(4) . . . . ?
C22 C23 C24 C19 0.5(7) . . . . ?
O11 Si5 C25 C30 121.2(4) . . . . ?
O4 Si5 C25 C30 -2.0(4) . . . . ?
O5 Si5 C25 C30 -116.8(4) . . . . ?
O11 Si5 C25 C26 -51.6(4) . . . . ?
O4 Si5 C25 C26 -174.8(4) . . . . ?
O5 Si5 C25 C26 70.4(4) . . . . ?
C30 C25 C26 C27 0.7(7) . . . . ?
Si5 C25 C26 C27 173.8(4) . . . . ?
C25 C26 C27 C28 -1.5(8) . . . . ?
C26 C27 C28 C29 1.3(8) . . . . ?
C27 C28 C29 C30 -0.3(9) . . . . ?
C26 C25 C30 C29 0.3(7) . . . . ?
Si5 C25 C30 C29 -172.7(4) . . . . ?
C28 C29 C30 C25 -0.5(9) . . . . ?
O12 Si6 C31 C32 -32.7(4) . . . . ?
O5 Si6 C31 C32 -155.4(4) . . . . ?
O6 Si6 C31 C32 89.1(4) 2_665 . . . ?
O12 Si6 C31 C36 149.0(3) . . . . ?
O5 Si6 C31 C36 26.3(4) . . . . ?
O6 Si6 C31 C36 -89.2(4) 2_665 . . . ?
C36 C31 C32 C33 1.4(7) . . . . ?
Si6 C31 C32 C33 -176.9(4) . . . . ?
C31 C32 C33 C34 -1.4(9) . . . . ?
C32 C33 C34 C35 0.5(9) . . . . ?
C33 C34 C35 C36 0.3(8) . . . . ?
C34 C35 C36 C31 -0.2(8) . . . . ?
C32 C31 C36 C35 -0.6(7) . . . . ?
Si6 C31 C36 C35 177.7(4) . . . . ?
Na1 O13 C37 C38 -77.8(7) . . . . ?
Na2 O14 C39 C40 42.9(8) . . . . ?
Na2 O15 C41 C42 -41.3(7) . . . . ?
