#------------------------------------------------------------------------------
#$Date: 2024-12-06 22:06:27 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/24/1572458.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_1572458
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         '2(C79 H89 Cu4 Na4 O31.50 Si12), C2 H6 O'
_chemical_formula_sum            'C160 H184 Cu8 Na8 O64 Si24'
_chemical_formula_weight         4497.56
_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                 118.589(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   35.542(3)
_cell_length_b                   12.5270(8)
_cell_length_c                   25.4243(19)
_cell_measurement_reflns_used    1000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      1.9
_cell_volume                     9939.6(15)
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        iMosflm
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.938
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.74500
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            46666
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        26.551
_diffrn_reflns_theta_max         31.001
_diffrn_reflns_theta_min         1.836
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scala (Evans, 2006)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       prism
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.950
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.00025(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         12632
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0657
_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)+(0.0915P)²+41.8115P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1648
_refine_ls_wR_factor_ref         0.1881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8667
_reflns_number_total             12632
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nr02173h2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 1572445--1572463.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1572458
_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   0.888
_shelx_estimated_absorpt_t_max   0.942
_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 0.49115(2) 0.51504(4) 0.68526(2) 0.02903(14) Uani 1 1 d . . . . .
Cu2 Cu 0.54723(2) 0.20402(4) 0.76981(2) 0.02835(14) Uani 1 1 d . . . . .
Si1 Si 0.39208(4) 0.47754(10) 0.58892(6) 0.0296(2) Uani 1 1 d . . . . .
Si2 Si 0.39303(4) 0.23386(9) 0.58759(6) 0.0295(2) Uani 1 1 d . . . . .
Si3 Si 0.48280(4) 0.15783(9) 0.63036(6) 0.0286(2) Uani 1 1 d . . . . .
Si4 Si 0.56907(4) 0.23747(9) 0.66206(6) 0.0296(3) Uani 1 1 d . . . . .
Si5 Si 0.57473(4) 0.48104(9) 0.66982(6) 0.0288(2) Uani 1 1 d . . . . .
Si6 Si 0.58842(4) 0.54136(9) 0.78976(6) 0.0290(2) Uani 1 1 d . . . . .
Na1 Na 0.47376(6) 0.49264(15) 0.55201(9) 0.0376(4) Uani 1 1 d . . . . .
Na2 Na 0.63682(6) 0.31816(15) 0.80568(9) 0.0384(4) Uani 1 1 d . . . . .
O1 O 0.37976(10) 0.3558(2) 0.56338(14) 0.0336(7) Uani 1 1 d . . . . .
O2 O 0.43585(10) 0.2043(2) 0.58104(14) 0.0308(6) Uani 1 1 d . . . . .
O3 O 0.51802(9) 0.2144(2) 0.61606(14) 0.0303(6) Uani 1 1 d . . . . .
O4 O 0.57804(10) 0.3603(2) 0.64716(14) 0.0315(6) Uani 1 1 d . . . . .
O5 O 0.60210(9) 0.4827(2) 0.74364(14) 0.0305(6) Uani 1 1 d . . . . .
O6 O 0.61812(9) 0.4832(2) 0.85391(14) 0.0306(6) Uani 1 1 d . . . . .
O7 O 0.44050(9) 0.5085(2) 0.60916(14) 0.0322(6) Uani 1 1 d . . . . .
O8 O 0.40208(9) 0.2174(2) 0.65434(14) 0.0318(6) Uani 1 1 d . . . . .
O9 O 0.49180(10) 0.1894(3) 0.69689(14) 0.0327(7) Uani 1 1 d . . . . .
O10 O 0.58043(10) 0.2252(3) 0.73007(14) 0.0323(7) Uani 1 1 d . . . . .
O11 O 0.52663(10) 0.5181(2) 0.64741(14) 0.0314(6) Uani 1 1 d . . . . .
O12 O 0.53850(10) 0.5188(3) 0.76703(14) 0.0338(7) Uani 1 1 d . . . . .
C1 C 0.35317(14) 0.5671(3) 0.5291(2) 0.0315(9) Uani 1 1 d . . . . .
C2 C 0.36520(16) 0.6402(4) 0.4985(2) 0.0378(10) Uani 1 1 d . . . . .
H2 H 0.3946 0.6468 0.5089 0.045 Uiso 1 1 calc R U . . .
C3 C 0.33491(18) 0.7037(4) 0.4530(3) 0.0461(12) Uani 1 1 d . . . . .
H3 H 0.3436 0.7511 0.4318 0.055 Uiso 1 1 calc R U . . .
C4 C 0.29208(17) 0.6982(4) 0.4386(3) 0.0466(12) Uani 1 1 d . . . . .
H4 H 0.2715 0.7423 0.4080 0.056 Uiso 1 1 calc R U . . .
C5 C 0.27974(17) 0.6277(5) 0.4693(3) 0.0503(13) Uani 1 1 d . . . . .
H5 H 0.2506 0.6244 0.4605 0.060 Uiso 1 1 calc R U . . .
C6 C 0.30993(16) 0.5618(4) 0.5131(2) 0.0435(11) Uani 1 1 d . . . . .
H6 H 0.3008 0.5116 0.5326 0.052 Uiso 1 1 calc R U . . .
C7 C 0.34727(14) 0.1478(4) 0.5356(2) 0.0334(9) Uani 1 1 d . . . . .
C8 C 0.30806(16) 0.1900(4) 0.4929(2) 0.0406(11) Uani 1 1 d . . . . .
H8 H 0.3046 0.2653 0.4889 0.049 Uiso 1 1 calc R U . . .
C9 C 0.27381(17) 0.1238(5) 0.4559(3) 0.0501(13) Uani 1 1 d . . . . .
H9 H 0.2475 0.1538 0.4268 0.060 Uiso 1 1 calc R U . . .
C10 C 0.27870(17) 0.0143(5) 0.4623(3) 0.0507(14) Uani 1 1 d . . . . .
H10 H 0.2557 -0.0311 0.4370 0.061 Uiso 1 1 calc R U . . .
C11 C 0.31676(18) -0.0297(5) 0.5049(3) 0.0484(13) Uani 1 1 d . . . . .
H11 H 0.3198 -0.1049 0.5096 0.058 Uiso 1 1 calc R U . . .
C12 C 0.35061(16) 0.0369(4) 0.5410(2) 0.0396(11) Uani 1 1 d . . . . .
H12 H 0.3767 0.0061 0.5702 0.047 Uiso 1 1 calc R U . . .
C13 C 0.48346(14) 0.0108(3) 0.6196(2) 0.0327(9) Uani 1 1 d . . . . .
C14 C 0.46341(16) -0.0587(4) 0.6418(2) 0.0383(10) Uani 1 1 d . . . . .
H14 H 0.4510 -0.0306 0.6647 0.046 Uiso 1 1 calc R U . . .
C15 C 0.46129(18) -0.1677(4) 0.6309(3) 0.0479(13) Uani 1 1 d . . . . .
H15 H 0.4464 -0.2129 0.6447 0.058 Uiso 1 1 calc R U . . .
C16 C 0.48084(19) -0.2103(4) 0.6002(3) 0.0483(13) Uani 1 1 d . . . . .
H16 H 0.4801 -0.2851 0.5937 0.058 Uiso 1 1 calc R U . . .
C17 C 0.50157(17) -0.1439(4) 0.5787(3) 0.0438(11) Uani 1 1 d . . . . .
H17 H 0.5152 -0.1734 0.5577 0.053 Uiso 1 1 calc R U . . .
C18 C 0.50252(16) -0.0335(4) 0.5878(2) 0.0369(10) Uani 1 1 d . . . . .
H18 H 0.5163 0.0116 0.5723 0.044 Uiso 1 1 calc R U . . .
C19 C 0.60086(14) 0.1485(3) 0.6395(2) 0.0329(9) Uani 1 1 d . . . . .
C20 C 0.58738(16) 0.1250(4) 0.5799(2) 0.0382(10) Uani 1 1 d . . . . .
H20 H 0.5613 0.1551 0.5500 0.046 Uiso 1 1 calc R U . . .
C21 C 0.61094(18) 0.0586(4) 0.5624(3) 0.0436(12) Uani 1 1 d . . . . .
H21 H 0.6008 0.0435 0.5212 0.052 Uiso 1 1 calc R U . . .
C22 C 0.64849(18) 0.0156(4) 0.6047(3) 0.0446(12) Uani 1 1 d . . . . .
H22 H 0.6648 -0.0290 0.5929 0.054 Uiso 1 1 calc R U . . .
C23 C 0.66308(19) 0.0367(4) 0.6653(3) 0.0521(14) Uani 1 1 d . . . . .
H23 H 0.6892 0.0063 0.6948 0.063 Uiso 1 1 calc R U . . .
C24 C 0.63926(17) 0.1026(4) 0.6821(3) 0.0436(11) Uani 1 1 d . . . . .
H24 H 0.6493 0.1168 0.7234 0.052 Uiso 1 1 calc R U . . .
C25 C 0.60372(15) 0.5687(4) 0.6418(2) 0.0357(10) Uani 1 1 d . . . . .
C26 C 0.62837(15) 0.5279(4) 0.6168(2) 0.0382(10) Uani 1 1 d . . . . .
H26 H 0.6292 0.4530 0.6117 0.046 Uiso 1 1 calc R U . . .
C27 C 0.65166(18) 0.5954(5) 0.5994(3) 0.0495(13) Uani 1 1 d . . . . .
H27 H 0.6683 0.5664 0.5826 0.059 Uiso 1 1 calc R U . . .
C28 C 0.6505(2) 0.7051(5) 0.6066(3) 0.0578(16) Uani 1 1 d . . . . .
H28 H 0.6661 0.7512 0.5943 0.069 Uiso 1 1 calc R U . . .
C29 C 0.6268(2) 0.7475(5) 0.6317(3) 0.0550(15) Uani 1 1 d . . . . .
H29 H 0.6266 0.8223 0.6376 0.066 Uiso 1 1 calc R U . . .
C30 C 0.60313(18) 0.6798(4) 0.6484(2) 0.0443(12) Uani 1 1 d . . . . .
H30 H 0.5863 0.7095 0.6646 0.053 Uiso 1 1 calc R U . . .
C31 C 0.59993(15) 0.6872(4) 0.7944(2) 0.0332(9) Uani 1 1 d . . . . .
C32 C 0.6387(2) 0.7289(5) 0.8366(3) 0.0606(17) Uani 1 1 d . . . . .
H32 H 0.6600 0.6826 0.8648 0.073 Uiso 1 1 calc R U . . .
C33 C 0.6470(2) 0.8381(5) 0.8383(4) 0.081(3) Uani 1 1 d . . . . .
H33 H 0.6733 0.8663 0.8686 0.098 Uiso 1 1 calc R U . . .
C34 C 0.6170(2) 0.9050(4) 0.7958(3) 0.0596(16) Uani 1 1 d . . . . .
H34 H 0.6233 0.9786 0.7957 0.071 Uiso 1 1 calc R U . . .
C35 C 0.57858(18) 0.8667(4) 0.7544(3) 0.0443(12) Uani 1 1 d . . . . .
H35 H 0.5578 0.9129 0.7255 0.053 Uiso 1 1 calc R U . . .
C36 C 0.56998(16) 0.7580(4) 0.7547(2) 0.0387(10) Uani 1 1 d . . . . .
H36 H 0.5425 0.7317 0.7265 0.046 Uiso 1 1 calc R U . . .
O13 O 0.46978(12) 0.6102(3) 0.48118(16) 0.0427(8) Uani 1 1 d . . . . .
H13A H 0.4464 0.5957 0.4461 0.064 Uiso 1 1 d R U . . .
H13B H 0.4679 0.6771 0.4926 0.064 Uiso 1 1 d R U . . .
O14 O 0.45097(12) 0.3300(3) 0.50125(16) 0.0439(8) Uani 1 1 d . . . . .
H14A H 0.4524 0.2790 0.5271 0.066 Uiso 1 1 d R U . . .
H14B H 0.4238 0.3365 0.4718 0.066 Uiso 1 1 d R U . . .
O15 O 0.67578(13) 0.1633(3) 0.8468(2) 0.0630(12) Uani 1 1 d D . . . .
H15O H 0.6602 0.1386 0.8636 0.094 Uiso 1 1 d R U . . .
C37 C 0.71346(19) 0.1015(6) 0.8812(2) 0.0744(15) Uani 1 1 d D . . . .
H37A H 0.7072 0.0448 0.9031 0.089 Uiso 1 1 calc R U . . .
H37B H 0.7363 0.1478 0.9110 0.089 Uiso 1 1 calc R U . . .
C38 C 0.7288(2) 0.0511(6) 0.8403(3) 0.0744(15) Uani 1 1 d D . . . .
H38A H 0.7542 0.0074 0.8643 0.112 Uiso 1 1 calc R U . . .
H38B H 0.7360 0.1074 0.8199 0.112 Uiso 1 1 calc R U . . .
H38C H 0.7060 0.0061 0.8106 0.112 Uiso 1 1 calc R U . . .
O16 O 0.6945(3) 0.3863(9) 0.7966(5) 0.067(3) Uani 0.5 1 d D . P A 1
H16O H 0.6956 0.4580 0.7986 0.101 Uiso 0.5 1 d R U P A 1
C39 C 0.7323(3) 0.3479(13) 0.7965(4) 0.085(4) Uani 0.5 1 d D . P A 1
H39A H 0.7394 0.2757 0.8145 0.102 Uiso 0.5 1 calc R U P A 1
H39B H 0.7567 0.3958 0.8210 0.102 Uiso 0.5 1 calc R U P A 1
C40 C 0.7254(5) 0.3438(13) 0.7326(5) 0.085(4) Uani 0.5 1 d D . P A 1
H40A H 0.7488 0.3034 0.7319 0.128 Uiso 0.5 1 calc R U P A 1
H40B H 0.7250 0.4165 0.7182 0.128 Uiso 0.5 1 calc R U P A 1
H40C H 0.6981 0.3087 0.7067 0.128 Uiso 0.5 1 calc R U P A 1
O16A O 0.6917(6) 0.4315(13) 0.8119(9) 0.054(3) Uani 0.25 1 d D . P A 2
H16A H 0.6823 0.4958 0.8163 0.081 Uiso 0.25 1 d R U P A 2
C39A C 0.7133(7) 0.4586(12) 0.7785(10) 0.054(3) Uani 0.25 1 d D . P A 2
H39C H 0.6997 0.4209 0.7396 0.065 Uiso 0.25 1 calc R U P A 2
H39D H 0.7436 0.4358 0.8009 0.065 Uiso 0.25 1 calc R U P A 2
C40A C 0.7111(7) 0.5788(13) 0.7680(11) 0.054(3) Uani 0.25 1 d D . P A 2
H40D H 0.7133 0.5938 0.7318 0.081 Uiso 0.25 1 calc R U P A 2
H40E H 0.7348 0.6136 0.8025 0.081 Uiso 0.25 1 calc R U P A 2
H40F H 0.6838 0.6063 0.7631 0.081 Uiso 0.25 1 calc R U P A 2
O17 O 0.7013(7) 0.6143(15) 0.8045(10) 0.085(5) Uani 0.25 1 d D . P B 3
H17O H 0.6742 0.6362 0.7913 0.127 Uiso 0.25 1 d R U P B 3
C41 C 0.7188(10) 0.6599(17) 0.7694(13) 0.085(5) Uani 0.25 1 d D . P B 3
H41A H 0.7024 0.6346 0.7276 0.102 Uiso 0.25 1 calc R U P B 3
H41B H 0.7489 0.6368 0.7854 0.102 Uiso 0.25 1 calc R U P B 3
C42 C 0.7168(10) 0.7813(16) 0.7709(14) 0.085(5) Uani 0.25 1 d D . P B 3
H42A H 0.7355 0.8119 0.7563 0.127 Uiso 0.25 1 calc R U P B 3
H42B H 0.7263 0.8051 0.8121 0.127 Uiso 0.25 1 calc R U P B 3
H42C H 0.6872 0.8049 0.7452 0.127 Uiso 0.25 1 calc R U P B 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0129 0.0068 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0406 0.0278 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0888 0.0777 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3116 1.3815 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Cu1 O11 91.14(13) . . ?
O7 Cu1 O12 95.91(13) . 2_656 ?
O11 Cu1 O12 172.60(14) . 2_656 ?
O7 Cu1 O12 173.34(12) . . ?
O11 Cu1 O12 95.46(13) . . ?
O12 Cu1 O12 77.53(14) 2_656 . ?
O10 Cu2 O8 89.93(13) . 2_656 ?
O10 Cu2 O9 173.91(13) . 2_656 ?
O8 Cu2 O9 95.33(13) 2_656 2_656 ?
O10 Cu2 O9 96.24(13) . . ?
O8 Cu2 O9 173.81(13) 2_656 . ?
O9 Cu2 O9 78.48(15) 2_656 . ?
O7 Si1 O1 113.52(17) . . ?
O7 Si1 O6 111.24(17) . 2_656 ?
O1 Si1 O6 105.02(17) . 2_656 ?
O7 Si1 C1 112.50(19) . . ?
O1 Si1 C1 106.52(19) . . ?
O6 Si1 C1 107.55(18) 2_656 . ?
O8 Si2 O1 113.62(17) . . ?
O8 Si2 O2 110.80(17) . . ?
O1 Si2 O2 106.62(17) . . ?
O8 Si2 C7 110.17(19) . . ?
O1 Si2 C7 106.1(2) . . ?
O2 Si2 C7 109.36(18) . . ?
O9 Si3 O3 109.90(17) . . ?
O9 Si3 O2 109.46(17) . . ?
O3 Si3 O2 106.55(17) . . ?
O9 Si3 C13 112.7(2) . . ?
O3 Si3 C13 109.44(18) . . ?
O2 Si3 C13 108.54(19) . . ?
O10 Si4 O3 112.14(17) . . ?
O10 Si4 O4 111.40(17) . . ?
O3 Si4 O4 105.57(17) . . ?
O10 Si4 C19 113.7(2) . . ?
O3 Si4 C19 107.51(19) . . ?
O4 Si4 C19 105.97(18) . . ?
O11 Si5 O4 112.84(17) . . ?
O11 Si5 O5 110.58(17) . . ?
O4 Si5 O5 107.95(17) . . ?
O11 Si5 C25 112.8(2) . . ?
O4 Si5 C25 105.24(19) . . ?
O5 Si5 C25 107.11(19) . . ?
O12 Si6 O6 110.88(17) . . ?
O12 Si6 O5 108.53(17) . . ?
O6 Si6 O5 104.08(16) . . ?
O12 Si6 C31 111.50(19) . . ?
O6 Si6 C31 110.9(2) . . ?
O5 Si6 C31 110.64(18) . . ?
O11 Na1 O13 117.40(14) . . ?
O11 Na1 O7 73.93(12) . . ?
O13 Na1 O7 126.35(15) . . ?
O11 Na1 O14 127.07(15) . . ?
O13 Na1 O14 104.66(15) . . ?
O7 Na1 O14 106.23(14) . . ?
O11 Na1 O13 92.29(12) . 5_666 ?
O13 Na1 O13 81.00(14) . 5_666 ?
O7 Na1 O13 152.56(14) . 5_666 ?
O14 Na1 O13 63.05(12) . 5_666 ?
O10 Na2 O16 123.6(3) . . ?
O15 Na2 O16 89.3(3) . . ?
O10 Na2 O16A 135.8(5) . . ?
O15 Na2 O16A 100.2(5) . . ?
O10 Na2 O8 69.28(12) . 2_656 ?
O15 Na2 O8 73.33(13) . 2_656 ?
O16 Na2 O8 159.5(3) . 2_656 ?
O16A Na2 O8 154.9(5) . 2_656 ?
O10 Na2 O5 85.54(12) . . ?
O15 Na2 O5 165.90(15) . . ?
O16 Na2 O5 80.2(3) . . ?
O16A Na2 O5 72.0(5) . . ?
O8 Na2 O5 118.66(12) 2_656 . ?
O10 Na2 O6 117.87(12) . . ?
O15 Na2 O6 132.25(16) . . ?
O16 Na2 O6 100.8(3) . . ?
O16A Na2 O6 83.2(4) . . ?
O8 Na2 O6 83.83(11) 2_656 . ?
O5 Na2 O6 59.76(11) . . ?
Si2 O1 Si1 138.7(2) . . ?
Si3 O2 Si2 130.7(2) . . ?
Si3 O3 Si4 128.5(2) . . ?
Si5 O4 Si4 136.3(2) . . ?
Si6 O5 Si5 127.08(19) . . ?
Si6 O5 Na2 98.17(15) . . ?
Si5 O5 Na2 123.06(16) . . ?
Si6 O6 Si1 125.96(19) . 2_656 ?
Si6 O6 Na2 94.10(14) . . ?
Si1 O6 Na2 125.51(16) 2_656 . ?
Si1 O7 Cu1 133.37(19) . . ?
Si1 O7 Na1 125.70(18) . . ?
Cu1 O7 Na1 97.15(13) . . ?
Si2 O8 Cu2 134.58(18) . 2_656 ?
Si2 O8 Na2 121.18(17) . 2_656 ?
Cu2 O8 Na2 94.24(13) 2_656 2_656 ?
Si3 O9 Cu2 130.78(19) . 2_656 ?
Si3 O9 Cu2 128.22(18) . . ?
Cu2 O9 Cu2 100.50(14) 2_656 . ?
Si4 O10 Cu2 133.95(19) . . ?
Si4 O10 Na2 121.57(17) . . ?
Cu2 O10 Na2 98.00(14) . . ?
Si5 O11 Cu1 131.79(19) . . ?
Si5 O11 Na1 122.68(18) . . ?
Cu1 O11 Na1 97.26(14) . . ?
Si6 O12 Cu1 127.78(19) . 2_656 ?
Si6 O12 Cu1 128.94(18) . . ?
Cu1 O12 Cu1 102.40(14) 2_656 . ?
C6 C1 C2 117.3(4) . . ?
C6 C1 Si1 119.6(4) . . ?
C2 C1 Si1 123.0(3) . . ?
C3 C2 C1 121.1(5) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 121.9(5) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
C12 C7 C8 117.4(4) . . ?
C12 C7 Si2 120.0(4) . . ?
C8 C7 Si2 122.5(4) . . ?
C7 C8 C9 121.4(5) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C10 C9 C8 119.3(5) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C11 C10 C9 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.5(5) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 121.8(5) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
C18 C13 C14 117.9(4) . . ?
C18 C13 Si3 121.5(3) . . ?
C14 C13 Si3 120.6(4) . . ?
C15 C14 C13 121.3(5) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.9(5) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.2(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.6(4) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C24 117.4(4) . . ?
C20 C19 Si4 121.4(4) . . ?
C24 C19 Si4 121.3(4) . . ?
C19 C20 C21 121.9(5) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C22 C21 C20 119.7(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.1(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 119.6(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C19 121.2(5) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C26 C25 C30 117.7(4) . . ?
C26 C25 Si5 122.5(4) . . ?
C30 C25 Si5 119.7(3) . . ?
C27 C26 C25 121.1(5) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C26 119.9(5) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 120.1(5) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 119.8(5) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 121.4(5) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
C32 C31 C36 117.3(5) . . ?
C32 C31 Si6 121.8(4) . . ?
C36 C31 Si6 120.9(4) . . ?
C31 C32 C33 120.8(6) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 119.8(6) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 120.6(5) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 119.0(5) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C31 C36 C35 122.3(5) . . ?
C31 C36 H36 118.8 . . ?
C35 C36 H36 118.8 . . ?
Na1 O13 Na1 99.00(14) . 5_666 ?
Na1 O13 H13A 109.3 . . ?
Na1 O13 H13A 93.6 5_666 . ?
Na1 O13 H13B 109.4 . . ?
Na1 O13 H13B 133.9 5_666 . ?
H13A O13 H13B 109.4 . . ?
Na1 O14 H14A 109.4 . . ?
Na1 O14 H14B 109.3 . . ?
H14A O14 H14B 109.5 . . ?
C37 O15 Na2 155.8(5) . . ?
C37 O15 H15O 97.6 . . ?
Na2 O15 H15O 97.5 . . ?
O15 C37 C38 110.1(3) . . ?
O15 C37 H37A 109.6 . . ?
C38 C37 H37A 109.6 . . ?
O15 C37 H37B 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
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 O16 Na2 138.6(10) . . ?
C39 O16 H16O 108.7 . . ?
Na2 O16 H16O 112.1 . . ?
O16 C39 C40 110.0(3) . . ?
O16 C39 H39A 109.7 . . ?
C40 C39 H39A 109.7 . . ?
O16 C39 H39B 109.7 . . ?
C40 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
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 . . ?
C39A O16A Na2 140.0(14) . . ?
C39A O16A H16A 101.4 . . ?
Na2 O16A H16A 101.7 . . ?
O16A C39A C40A 110.0(3) . . ?
O16A C39A H39C 109.7 . . ?
C40A C39A H39C 109.7 . . ?
O16A C39A H39D 109.7 . . ?
C40A C39A H39D 109.7 . . ?
H39C C39A H39D 108.2 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C41 O17 H17O 110.7 . . ?
O17 C41 C42 110.2(3) . . ?
O17 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
O17 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 . . ?
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 O7 1.912(3) . ?
Cu1 O11 1.918(3) . ?
Cu1 O12 1.951(3) 2_656 ?
Cu1 O12 1.952(3) . ?
Cu1 Cu1 3.0417(11) 2_656 ?
Cu2 O10 1.904(3) . ?
Cu2 O8 1.915(3) 2_656 ?
Cu2 O9 1.949(3) 2_656 ?
Cu2 O9 1.964(3) . ?
Cu2 Cu2 3.0082(11) 2_656 ?
Si1 O7 1.590(3) . ?
Si1 O1 1.633(3) . ?
Si1 O6 1.659(3) 2_656 ?
Si1 C1 1.863(5) . ?
Si2 O8 1.582(3) . ?
Si2 O1 1.630(3) . ?
Si2 O2 1.651(3) . ?
Si2 C7 1.870(5) . ?
Si3 O9 1.613(3) . ?
Si3 O3 1.624(3) . ?
Si3 O2 1.641(3) . ?
Si3 C13 1.865(5) . ?
Si4 O10 1.584(3) . ?
Si4 O3 1.647(3) . ?
Si4 O4 1.651(3) . ?
Si4 C19 1.862(5) . ?
Si5 O11 1.591(3) . ?
Si5 O4 1.643(3) . ?
Si5 O5 1.650(3) . ?
Si5 C25 1.865(5) . ?
Si6 O12 1.606(3) . ?
Si6 O6 1.630(3) . ?
Si6 O5 1.642(3) . ?
Si6 C31 1.864(5) . ?
Na1 O11 2.270(4) . ?
Na1 O13 2.278(4) . ?
Na1 O7 2.279(3) . ?
Na1 O14 2.340(4) . ?
Na1 O13 2.832(4) 5_666 ?
Na2 O10 2.320(4) . ?
Na2 O15 2.322(4) . ?
Na2 O16 2.331(9) . ?
Na2 O16A 2.356(14) . ?
Na2 O8 2.425(4) 2_656 ?
Na2 O5 2.529(4) . ?
Na2 O6 2.646(4) . ?
C1 C6 1.391(6) . ?
C1 C2 1.395(6) . ?
C2 C3 1.392(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.395(7) . ?
C7 C8 1.397(7) . ?
C8 C9 1.399(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.393(6) . ?
C13 C14 1.403(6) . ?
C14 C15 1.387(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.385(7) . ?
C19 C24 1.397(7) . ?
C20 C21 1.395(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.361(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.401(6) . ?
C25 C30 1.403(7) . ?
C26 C27 1.396(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.381(7) . ?
C31 C36 1.382(7) . ?
C32 C33 1.396(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.351(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O13 H13A 0.9003 . ?
O13 H13B 0.9000 . ?
O14 H14A 0.8998 . ?
O14 H14B 0.8998 . ?
O15 C37 1.427(3) . ?
O15 H15O 0.9001 . ?
C37 C38 1.522(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O16 C39 1.429(3) . ?
O16 H16O 0.8999 . ?
C39 C40 1.524(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O16A C39A 1.430(3) . ?
O16A H16A 0.9000 . ?
C39A C40A 1.524(3) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
O17 C41 1.427(3) . ?
O17 H17O 0.9001 . ?
C41 C42 1.524(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
O8 Si2 O1 Si1 36.9(4) . . . . ?
O2 Si2 O1 Si1 -85.5(3) . . . . ?
C7 Si2 O1 Si1 158.0(3) . . . . ?
O7 Si1 O1 Si2 64.0(4) . . . . ?
O6 Si1 O1 Si2 -57.8(3) 2_656 . . . ?
C1 Si1 O1 Si2 -171.7(3) . . . . ?
O9 Si3 O2 Si2 -24.9(3) . . . . ?
O3 Si3 O2 Si2 -143.7(2) . . . . ?
C13 Si3 O2 Si2 98.5(3) . . . . ?
O8 Si2 O2 Si3 3.1(3) . . . . ?
O1 Si2 O2 Si3 127.2(2) . . . . ?
C7 Si2 O2 Si3 -118.5(3) . . . . ?
O9 Si3 O3 Si4 35.6(3) . . . . ?
O2 Si3 O3 Si4 154.1(2) . . . . ?
C13 Si3 O3 Si4 -88.7(3) . . . . ?
O10 Si4 O3 Si3 -14.8(3) . . . . ?
O4 Si4 O3 Si3 -136.3(2) . . . . ?
C19 Si4 O3 Si3 110.9(3) . . . . ?
O11 Si5 O4 Si4 -69.9(3) . . . . ?
O5 Si5 O4 Si4 52.6(3) . . . . ?
C25 Si5 O4 Si4 166.8(3) . . . . ?
O10 Si4 O4 Si5 -33.9(4) . . . . ?
O3 Si4 O4 Si5 88.0(3) . . . . ?
C19 Si4 O4 Si5 -158.1(3) . . . . ?
O12 Si6 O5 Si5 43.2(3) . . . . ?
O6 Si6 O5 Si5 161.3(2) . . . . ?
C31 Si6 O5 Si5 -79.5(3) . . . . ?
O12 Si6 O5 Na2 -99.89(17) . . . . ?
O6 Si6 O5 Na2 18.25(17) . . . . ?
C31 Si6 O5 Na2 137.48(18) . . . . ?
O11 Si5 O5 Si6 -15.0(3) . . . . ?
O4 Si5 O5 Si6 -138.9(2) . . . . ?
C25 Si5 O5 Si6 108.2(3) . . . . ?
O11 Si5 O5 Na2 119.76(19) . . . . ?
O4 Si5 O5 Na2 -4.1(2) . . . . ?
C25 Si5 O5 Na2 -117.0(2) . . . . ?
O12 Si6 O6 Si1 -41.3(3) . . . 2_656 ?
O5 Si6 O6 Si1 -157.8(2) . . . 2_656 ?
C31 Si6 O6 Si1 83.2(3) . . . 2_656 ?
O12 Si6 O6 Na2 99.23(16) . . . . ?
O5 Si6 O6 Na2 -17.28(16) . . . . ?
C31 Si6 O6 Na2 -136.30(16) . . . . ?
O1 Si1 O7 Cu1 -99.6(3) . . . . ?
O6 Si1 O7 Cu1 18.6(3) 2_656 . . . ?
C1 Si1 O7 Cu1 139.3(3) . . . . ?
O1 Si1 O7 Na1 53.2(3) . . . . ?
O6 Si1 O7 Na1 171.40(19) 2_656 . . . ?
C1 Si1 O7 Na1 -67.9(3) . . . . ?
O1 Si2 O8 Cu2 -102.7(3) . . . 2_656 ?
O2 Si2 O8 Cu2 17.3(3) . . . 2_656 ?
C7 Si2 O8 Cu2 138.4(3) . . . 2_656 ?
O1 Si2 O8 Na2 33.1(2) . . . 2_656 ?
O2 Si2 O8 Na2 153.11(17) . . . 2_656 ?
C7 Si2 O8 Na2 -85.7(2) . . . 2_656 ?
O3 Si3 O9 Cu2 150.4(2) . . . 2_656 ?
O2 Si3 O9 Cu2 33.7(3) . . . 2_656 ?
C13 Si3 O9 Cu2 -87.2(3) . . . 2_656 ?
O3 Si3 O9 Cu2 -39.2(3) . . . . ?
O2 Si3 O9 Cu2 -155.9(2) . . . . ?
C13 Si3 O9 Cu2 83.2(3) . . . . ?
O3 Si4 O10 Cu2 -7.6(3) . . . . ?
O4 Si4 O10 Cu2 110.5(3) . . . . ?
C19 Si4 O10 Cu2 -129.8(3) . . . . ?
O3 Si4 O10 Na2 -152.59(17) . . . . ?
O4 Si4 O10 Na2 -34.5(2) . . . . ?
C19 Si4 O10 Na2 85.2(2) . . . . ?
O4 Si5 O11 Cu1 96.1(3) . . . . ?
O5 Si5 O11 Cu1 -24.9(3) . . . . ?
C25 Si5 O11 Cu1 -144.8(2) . . . . ?
O4 Si5 O11 Na1 -44.6(2) . . . . ?
O5 Si5 O11 Na1 -165.66(17) . . . . ?
C25 Si5 O11 Na1 74.4(3) . . . . ?
O6 Si6 O12 Cu1 39.8(3) . . . 2_656 ?
O5 Si6 O12 Cu1 153.5(2) . . . 2_656 ?
C31 Si6 O12 Cu1 -84.4(3) . . . 2_656 ?
O6 Si6 O12 Cu1 -152.8(2) . . . . ?
O5 Si6 O12 Cu1 -39.1(3) . . . . ?
C31 Si6 O12 Cu1 83.0(3) . . . . ?
O7 Si1 C1 C6 -169.8(4) . . . . ?
O1 Si1 C1 C6 65.2(4) . . . . ?
O6 Si1 C1 C6 -47.0(4) 2_656 . . . ?
O7 Si1 C1 C2 10.6(5) . . . . ?
O1 Si1 C1 C2 -114.4(4) . . . . ?
O6 Si1 C1 C2 133.4(4) 2_656 . . . ?
C6 C1 C2 C3 -1.2(7) . . . . ?
Si1 C1 C2 C3 178.4(4) . . . . ?
C1 C2 C3 C4 2.3(8) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C3 C4 C5 C6 -1.5(9) . . . . ?
C4 C5 C6 C1 2.6(9) . . . . ?
C2 C1 C6 C5 -1.3(8) . . . . ?
Si1 C1 C6 C5 179.2(5) . . . . ?
O8 Si2 C7 C12 -62.8(4) . . . . ?
O1 Si2 C7 C12 173.9(4) . . . . ?
O2 Si2 C7 C12 59.2(4) . . . . ?
O8 Si2 C7 C8 113.3(4) . . . . ?
O1 Si2 C7 C8 -10.1(5) . . . . ?
O2 Si2 C7 C8 -124.7(4) . . . . ?
C12 C7 C8 C9 -1.6(7) . . . . ?
Si2 C7 C8 C9 -177.8(4) . . . . ?
C7 C8 C9 C10 0.8(8) . . . . ?
C8 C9 C10 C11 0.6(8) . . . . ?
C9 C10 C11 C12 -1.1(8) . . . . ?
C10 C11 C12 C7 0.2(8) . . . . ?
C8 C7 C12 C11 1.1(7) . . . . ?
Si2 C7 C12 C11 177.4(4) . . . . ?
O9 Si3 C13 C18 -139.2(4) . . . . ?
O3 Si3 C13 C18 -16.6(5) . . . . ?
O2 Si3 C13 C18 99.3(4) . . . . ?
O9 Si3 C13 C14 42.8(5) . . . . ?
O3 Si3 C13 C14 165.5(4) . . . . ?
O2 Si3 C13 C14 -78.6(4) . . . . ?
C18 C13 C14 C15 -2.1(7) . . . . ?
Si3 C13 C14 C15 175.9(4) . . . . ?
C13 C14 C15 C16 3.0(8) . . . . ?
C14 C15 C16 C17 -1.8(9) . . . . ?
C15 C16 C17 C18 -0.4(9) . . . . ?
C14 C13 C18 C17 -0.1(7) . . . . ?
Si3 C13 C18 C17 -178.1(4) . . . . ?
C16 C17 C18 C13 1.3(8) . . . . ?
O10 Si4 C19 C20 160.9(3) . . . . ?
O3 Si4 C19 C20 36.2(4) . . . . ?
O4 Si4 C19 C20 -76.4(4) . . . . ?
O10 Si4 C19 C24 -19.1(5) . . . . ?
O3 Si4 C19 C24 -143.8(4) . . . . ?
O4 Si4 C19 C24 103.6(4) . . . . ?
C24 C19 C20 C21 -0.1(7) . . . . ?
Si4 C19 C20 C21 179.9(4) . . . . ?
C19 C20 C21 C22 -0.5(8) . . . . ?
C20 C21 C22 C23 0.8(8) . . . . ?
C21 C22 C23 C24 -0.5(8) . . . . ?
C22 C23 C24 C19 -0.1(9) . . . . ?
C20 C19 C24 C23 0.4(8) . . . . ?
Si4 C19 C24 C23 -179.6(4) . . . . ?
O11 Si5 C25 C26 -133.3(4) . . . . ?
O4 Si5 C25 C26 -9.9(5) . . . . ?
O5 Si5 C25 C26 104.8(4) . . . . ?
O11 Si5 C25 C30 50.1(5) . . . . ?
O4 Si5 C25 C30 173.5(4) . . . . ?
O5 Si5 C25 C30 -71.8(4) . . . . ?
C30 C25 C26 C27 0.3(8) . . . . ?
Si5 C25 C26 C27 -176.3(4) . . . . ?
C25 C26 C27 C28 -0.2(9) . . . . ?
C26 C27 C28 C29 0.8(10) . . . . ?
C27 C28 C29 C30 -1.6(10) . . . . ?
C28 C29 C30 C25 1.8(10) . . . . ?
C26 C25 C30 C29 -1.1(8) . . . . ?
Si5 C25 C30 C29 175.6(5) . . . . ?
O12 Si6 C31 C32 148.3(5) . . . . ?
O6 Si6 C31 C32 24.1(5) . . . . ?
O5 Si6 C31 C32 -90.8(5) . . . . ?
O12 Si6 C31 C36 -32.9(4) . . . . ?
O6 Si6 C31 C36 -157.0(4) . . . . ?
O5 Si6 C31 C36 88.0(4) . . . . ?
C36 C31 C32 C33 -0.5(10) . . . . ?
Si6 C31 C32 C33 178.4(6) . . . . ?
C31 C32 C33 C34 -2.8(13) . . . . ?
C32 C33 C34 C35 3.5(13) . . . . ?
C33 C34 C35 C36 -0.9(10) . . . . ?
C32 C31 C36 C35 3.1(8) . . . . ?
Si6 C31 C36 C35 -175.8(4) . . . . ?
C34 C35 C36 C31 -2.5(8) . . . . ?
Na2 O15 C37 C38 -98.4(9) . . . . ?
Na2 O16 C39 C40 102.6(12) . . . . ?
Na2 O16A C39A C40A 125.5(17) . . . . ?
