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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/1/57/24/1572461.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_1572461
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         'C75 H79 Cu4 Na4 O30.50 Si12, C2 H6 O'
_chemical_formula_sum            'C77 H85 Cu4 Na4 O31.5 Si12'
_chemical_formula_weight         2197.69
_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                 99.023(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.5879(10)
_cell_length_b                   12.4253(3)
_cell_length_c                   25.4831(5)
_cell_measurement_reflns_used    17812
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.4
_cell_measurement_theta_min      2.3
_cell_volume                     9878.1(4)
_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 0.868
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1156
_diffrn_reflns_av_unetI/netI     0.1187
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            92499
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.782
_diffrn_reflns_theta_min         2.324
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.762
_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            yellow
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_description       plate
_exptl_crystal_F_000             4508
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.714
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         14618
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.0981
_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)+(0.0509P)²+150.9P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9641
_reflns_number_total             14618
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nr02173h2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 1572445--1572463.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C77 H85 Cu4 Na4 O31.50 Si12'
_cod_database_code               1572461
_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   0.780
_shelx_estimated_absorpt_t_max   0.979
_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 0.49161(2) 0.50622(5) 0.68990(2) 0.01250(14) Uani 1 1 d . . . . .
Cu2 Cu 0.45277(2) 0.19456(5) 0.75247(2) 0.01178(14) Uani 1 1 d . . . . .
Si1 Si 0.41126(5) 0.53450(11) 0.75141(5) 0.0135(3) Uani 1 1 d . . . . .
Si2 Si 0.39266(5) 0.47099(12) 0.63954(5) 0.0153(3) Uani 1 1 d . . . . .
Si3 Si 0.39335(5) 0.22572(12) 0.63813(5) 0.0144(3) Uani 1 1 d . . . . .
Si4 Si 0.48308(5) 0.15038(11) 0.63859(5) 0.0125(3) Uani 1 1 d . . . . .
Si5 Si 0.56974(5) 0.22767(11) 0.62978(5) 0.0131(3) Uani 1 1 d . . . . .
Si6 Si 0.57570(5) 0.47252(11) 0.63581(5) 0.0136(3) Uani 1 1 d . . . . .
Na1 Na 0.47482(7) 0.49014(19) 0.56440(8) 0.0222(5) Uani 1 1 d . . . . .
Na2 Na 0.63687(8) 0.2995(2) 0.74367(9) 0.0347(6) Uani 1 1 d D . . . .
O1 O 0.38121(11) 0.4788(3) 0.70069(13) 0.0167(7) Uani 1 1 d . . . . .
O2 O 0.38037(12) 0.3484(3) 0.62009(14) 0.0194(8) Uani 1 1 d . . . . .
O3 O 0.43618(11) 0.1971(3) 0.61095(13) 0.0134(7) Uani 1 1 d . . . . .
O4 O 0.51838(11) 0.2071(3) 0.60757(13) 0.0145(7) Uani 1 1 d . . . . .
O5 O 0.57970(12) 0.3517(3) 0.61202(13) 0.0173(8) Uani 1 1 d . . . . .
O6 O 0.60297(11) 0.4744(3) 0.69687(14) 0.0152(7) Uani 1 1 d . . . . .
O7 O 0.46081(11) 0.5106(3) 0.75061(13) 0.0192(8) Uani 1 1 d . . . . .
O8 O 0.44127(12) 0.5013(3) 0.63766(13) 0.0192(8) Uani 1 1 d . . . . .
O9 O 0.40281(12) 0.2089(3) 0.70093(13) 0.0177(8) Uani 1 1 d . . . . .
O10 O 0.49206(11) 0.1814(3) 0.70092(13) 0.0153(7) Uani 1 1 d . . . . .
O11 O 0.58124(11) 0.2108(3) 0.69216(14) 0.0175(8) Uani 1 1 d . . . . .
O12 O 0.52768(11) 0.5088(3) 0.63595(13) 0.0162(7) Uani 1 1 d . . . . .
O13 O 0.47023(14) 0.6093(3) 0.49442(15) 0.0259(9) Uani 1 1 d . . . . .
H13A H 0.4795 0.6753 0.5052 0.039 Uiso 1 1 d R U . . .
H13B H 0.4434 0.6136 0.4765 0.039 Uiso 1 1 d R U . . .
O14 O 0.45042(14) 0.3273(3) 0.52490(15) 0.0273(9) Uani 1 1 d . . . . .
H14A H 0.4517 0.2760 0.5501 0.041 Uiso 1 1 d R U . . .
H14B H 0.4231 0.3350 0.5088 0.041 Uiso 1 1 d R U . . .
C1 C 0.40005(18) 0.6809(4) 0.7521(2) 0.0193(11) Uani 1 1 d . . . . .
C2 C 0.3615(2) 0.7258(5) 0.7275(3) 0.0389(17) Uani 1 1 d . . . . .
H2 H 0.3403 0.6807 0.7081 0.047 Uiso 1 1 calc R U . . .
C3 C 0.3536(3) 0.8358(6) 0.7307(4) 0.056(2) Uani 1 1 d . . . . .
H3 H 0.3271 0.8648 0.7138 0.067 Uiso 1 1 calc R U . . .
C4 C 0.3839(3) 0.9022(6) 0.7583(3) 0.0438(19) Uani 1 1 d . . . . .
H4 H 0.3780 0.9767 0.7612 0.053 Uiso 1 1 calc R U . . .
C5 C 0.4226(3) 0.8621(5) 0.7815(3) 0.0371(17) Uani 1 1 d . . . . .
H5 H 0.4437 0.9085 0.8002 0.045 Uiso 1 1 calc R U . . .
C6 C 0.4309(2) 0.7525(5) 0.7776(2) 0.0326(15) Uani 1 1 d . . . . .
H6 H 0.4582 0.7255 0.7927 0.039 Uiso 1 1 calc R U . . .
C7 C 0.35560(17) 0.5598(4) 0.5952(2) 0.0176(11) Uani 1 1 d . . . . .
C8 C 0.3116(2) 0.5469(5) 0.5892(2) 0.0287(13) Uani 1 1 d . . . . .
H8 H 0.2998 0.4949 0.6101 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2842(2) 0.6092(6) 0.5528(3) 0.0348(15) Uani 1 1 d . . . . .
H9 H 0.2540 0.5994 0.5493 0.042 Uiso 1 1 calc R U . . .
C10 C 0.3008(2) 0.6846(6) 0.5220(3) 0.0373(16) Uani 1 1 d . . . . .
H10 H 0.2822 0.7262 0.4970 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3443(2) 0.6998(5) 0.5276(3) 0.0336(15) Uani 1 1 d . . . . .
H11 H 0.3559 0.7519 0.5066 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3714(2) 0.6382(5) 0.5642(2) 0.0252(12) Uani 1 1 d . . . . .
H12 H 0.4014 0.6500 0.5683 0.030 Uiso 1 1 calc R U . . .
C13 C 0.34693(18) 0.1414(5) 0.6074(2) 0.0204(11) Uani 1 1 d . . . . .
C14 C 0.3471(2) 0.0305(5) 0.6141(2) 0.0285(13) Uani 1 1 d . . . . .
H14 H 0.3717 -0.0035 0.6331 0.034 Uiso 1 1 calc R U . . .
C15 C 0.3117(3) -0.0317(6) 0.5935(3) 0.0428(18) Uani 1 1 d . . . . .
H15 H 0.3123 -0.1076 0.5981 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2754(2) 0.0180(7) 0.5662(3) 0.0451(19) Uani 1 1 d . . . . .
H16 H 0.2509 -0.0239 0.5528 0.054 Uiso 1 1 calc R U . . .
C17 C 0.2747(2) 0.1264(6) 0.5586(3) 0.0378(17) Uani 1 1 d . . . . .
H17 H 0.2499 0.1599 0.5395 0.045 Uiso 1 1 calc R U . . .
C18 C 0.31013(19) 0.1880(6) 0.5788(2) 0.0279(13) Uani 1 1 d . . . . .
H18 H 0.3094 0.2636 0.5730 0.033 Uiso 1 1 calc R U . . .
C19 C 0.48344(17) 0.0027(4) 0.6277(2) 0.0162(10) Uani 1 1 d . . . . .
C20 C 0.5029(2) -0.0431(4) 0.5874(2) 0.0229(12) Uani 1 1 d . . . . .
H20 H 0.5166 0.0021 0.5651 0.027 Uiso 1 1 calc R U . . .
C21 C 0.5026(2) -0.1538(5) 0.5796(2) 0.0292(13) Uani 1 1 d . . . . .
H21 H 0.5171 -0.1838 0.5531 0.035 Uiso 1 1 calc R U . . .
C22 C 0.4814(2) -0.2200(5) 0.6100(3) 0.0317(15) Uani 1 1 d . . . . .
H22 H 0.4809 -0.2955 0.6040 0.038 Uiso 1 1 calc R U . . .
C23 C 0.4612(2) -0.1774(5) 0.6488(3) 0.0328(15) Uani 1 1 d . . . . .
H23 H 0.4460 -0.2230 0.6693 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4629(2) -0.0667(5) 0.6582(2) 0.0253(12) Uani 1 1 d . . . . .
H24 H 0.4496 -0.0382 0.6862 0.030 Uiso 1 1 calc R U . . .
C25 C 0.60058(18) 0.1388(4) 0.5905(2) 0.0180(11) Uani 1 1 d . . . . .
C26 C 0.6398(2) 0.0945(5) 0.6126(3) 0.0309(14) Uani 1 1 d . . . . .
H26 H 0.6510 0.1074 0.6489 0.037 Uiso 1 1 calc R U . . .
C27 C 0.6627(2) 0.0312(6) 0.5816(3) 0.0402(17) Uani 1 1 d . . . . .
H27 H 0.6897 0.0022 0.5969 0.048 Uiso 1 1 calc R U . . .
C28 C 0.6471(3) 0.0104(5) 0.5298(3) 0.0401(18) Uani 1 1 d . . . . .
H28 H 0.6632 -0.0322 0.5091 0.048 Uiso 1 1 calc R U . . .
C29 C 0.6079(3) 0.0508(5) 0.5072(3) 0.0371(16) Uani 1 1 d . . . . .
H29 H 0.5966 0.0347 0.4713 0.044 Uiso 1 1 calc R U . . .
C30 C 0.5850(2) 0.1150(5) 0.5371(2) 0.0286(13) Uani 1 1 d . . . . .
H30 H 0.5581 0.1436 0.5212 0.034 Uiso 1 1 calc R U . . .
C31 C 0.60426(18) 0.5624(4) 0.5948(2) 0.0174(11) Uani 1 1 d . . . . .
C32 C 0.6012(2) 0.6745(5) 0.6009(2) 0.0240(12) Uani 1 1 d . . . . .
H32 H 0.5830 0.7025 0.6239 0.029 Uiso 1 1 calc R U . . .
C33 C 0.6244(2) 0.7452(5) 0.5739(3) 0.0327(15) Uani 1 1 d . . . . .
H33 H 0.6223 0.8207 0.5788 0.039 Uiso 1 1 calc R U . . .
C34 C 0.6505(2) 0.7044(5) 0.5396(2) 0.0313(14) Uani 1 1 d . . . . .
H34 H 0.6664 0.7523 0.5211 0.038 Uiso 1 1 calc R U . . .
C35 C 0.6536(2) 0.5951(6) 0.5323(2) 0.0308(14) Uani 1 1 d . . . . .
H35 H 0.6712 0.5678 0.5083 0.037 Uiso 1 1 calc R U . . .
C36 C 0.63109(19) 0.5246(5) 0.5600(2) 0.0248(12) Uani 1 1 d . . . . .
H36 H 0.6340 0.4493 0.5553 0.030 Uiso 1 1 calc R U . . .
O15 O 0.6874(9) 0.342(2) 0.7038(6) 0.063(3) Uani 0.25 1 d D . P A 1
H15A H 0.6985 0.4019 0.7204 0.094 Uiso 0.25 1 d R U P A 1
C37 C 0.6885(7) 0.363(2) 0.6496(9) 0.063(3) Uani 0.25 1 d D . P A 1
H37A H 0.6923 0.4416 0.6445 0.075 Uiso 0.25 1 calc R U P A 1
H37B H 0.6611 0.3413 0.6280 0.075 Uiso 0.25 1 calc R U P A 1
C38 C 0.7255(11) 0.302(3) 0.6317(12) 0.063(3) Uani 0.25 1 d D . P A 1
H38A H 0.7148 0.2601 0.5998 0.094 Uiso 0.25 1 calc R U P A 1
H38B H 0.7382 0.2533 0.6601 0.094 Uiso 0.25 1 calc R U P A 1
H38C H 0.7473 0.3530 0.6237 0.094 Uiso 0.25 1 calc R U P A 1
O15' O 0.6999(8) 0.2718(18) 0.7191(8) 0.063(3) Uani 0.25 1 d D . P A 2
H15B H 0.6991 0.2057 0.7046 0.094 Uiso 0.25 1 d R U P A 2
C37' C 0.7168(7) 0.3410(17) 0.6833(12) 0.063(3) Uani 0.25 1 d D . P A 2
H37C H 0.7380 0.3907 0.7033 0.075 Uiso 0.25 1 calc R U P A 2
H37D H 0.6935 0.3845 0.6631 0.075 Uiso 0.25 1 calc R U P A 2
C38' C 0.7384(13) 0.273(3) 0.6451(12) 0.063(3) Uani 0.25 1 d D . P A 2
H38D H 0.7327 0.3052 0.6095 0.094 Uiso 0.25 1 calc R U P A 2
H38E H 0.7270 0.2000 0.6439 0.094 Uiso 0.25 1 calc R U P A 2
H38F H 0.7694 0.2716 0.6573 0.094 Uiso 0.25 1 calc R U P A 2
O15" O 0.6848(9) 0.3854(18) 0.6968(9) 0.063(3) Uani 0.25 1 d D . P A 3
H15C H 0.7096 0.3959 0.7190 0.094 Uiso 0.25 1 d R U P A 3
C37" C 0.6952(6) 0.329(2) 0.6525(7) 0.063(3) Uani 0.25 1 d D . P A 3
H37E H 0.6995 0.3799 0.6241 0.075 Uiso 0.25 1 calc R U P A 3
H37F H 0.6713 0.2798 0.6383 0.075 Uiso 0.25 1 calc R U P A 3
C38" C 0.7359(10) 0.263(3) 0.6691(15) 0.063(3) Uani 0.25 1 d D . P A 3
H38G H 0.7452 0.2316 0.6376 0.094 Uiso 0.25 1 calc R U P A 3
H38H H 0.7303 0.2058 0.6934 0.094 Uiso 0.25 1 calc R U P A 3
H38I H 0.7585 0.3105 0.6871 0.094 Uiso 0.25 1 calc R U P A 3
O16 O 0.6819(7) 0.149(2) 0.7669(8) 0.054(5) Uani 0.25 1 d . . P A 1
H16A H 0.6790 0.1062 0.7382 0.081 Uiso 0.25 1 d R U P A 1
H16B H 0.6713 0.1131 0.7925 0.081 Uiso 0.25 1 d R U P A 1
O16' O 0.6988(7) 0.203(2) 0.7931(8) 0.054(5) Uani 0.25 1 d . . P A 2
H16C H 0.7104 0.2418 0.8217 0.081 Uiso 0.25 1 d R U P A 2
H16D H 0.6900 0.1391 0.8038 0.081 Uiso 0.25 1 d R U P A 2
O17 O 0.7669(11) 0.155(2) 0.7854(9) 0.085(5) Uani 0.25 1 d D . P B 1
H17A H 0.7390 0.1612 0.7885 0.127 Uiso 0.25 1 d R U P B 1
C39 C 0.7769(13) 0.044(2) 0.7803(9) 0.085(5) Uani 0.25 1 d D . P B 1
H39A H 0.7640 0.0014 0.8064 0.102 Uiso 0.25 1 calc R U P B 1
H39B H 0.8084 0.0344 0.7876 0.102 Uiso 0.25 1 calc R U P B 1
C40 C 0.7596(14) 0.007(3) 0.7241(10) 0.085(5) Uani 0.25 1 d D . P B 1
H40A H 0.7627 -0.0716 0.7219 0.127 Uiso 0.25 1 calc R U P B 1
H40B H 0.7757 0.0414 0.6989 0.127 Uiso 0.25 1 calc R U P B 1
H40C H 0.7292 0.0260 0.7153 0.127 Uiso 0.25 1 calc R U P B 1
O17' O 0.7414(9) 0.132(2) 0.7981(10) 0.085(5) Uani 0.25 1 d D . P C 3
H17B H 0.7287 0.1789 0.7736 0.127 Uiso 0.25 1 d R U P C 3
C39' C 0.7808(8) 0.177(2) 0.8223(14) 0.085(5) Uani 0.25 1 d D . P C 3
H39C H 0.8026 0.1682 0.7985 0.102 Uiso 0.25 1 calc R U P C 3
H39D H 0.7912 0.1389 0.8560 0.102 Uiso 0.25 1 calc R U P C 3
C40' C 0.7745(13) 0.296(2) 0.8331(14) 0.085(5) Uani 0.25 1 d D . P C 3
H40D H 0.7854 0.3116 0.8705 0.127 Uiso 0.25 1 calc R U P C 3
H40E H 0.7439 0.3134 0.8256 0.127 Uiso 0.25 1 calc R U P C 3
H40F H 0.7901 0.3393 0.8103 0.127 Uiso 0.25 1 calc R U P C 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
O8 Cu1 O12 91.39(15) . . ?
O8 Cu1 O7 95.13(15) . . ?
O12 Cu1 O7 173.08(15) . . ?
O8 Cu1 O7 173.78(15) . 2_656 ?
O12 Cu1 O7 94.84(15) . 2_656 ?
O7 Cu1 O7 78.66(16) . 2_656 ?
O9 Cu2 O11 89.89(15) . 2_656 ?
O9 Cu2 O10 95.15(15) . . ?
O11 Cu2 O10 174.67(15) 2_656 . ?
O9 Cu2 O10 173.61(15) . 2_656 ?
O11 Cu2 O10 96.37(15) 2_656 2_656 ?
O10 Cu2 O10 78.55(16) . 2_656 ?
O7 Si1 O1 111.1(2) . . ?
O7 Si1 O6 108.6(2) . 2_656 ?
O1 Si1 O6 104.2(2) . 2_656 ?
O7 Si1 C1 111.8(2) . . ?
O1 Si1 C1 109.6(2) . . ?
O6 Si1 C1 111.2(2) 2_656 . ?
O8 Si2 O2 113.4(2) . . ?
O8 Si2 O1 111.65(19) . . ?
O2 Si2 O1 105.3(2) . . ?
O8 Si2 C7 111.1(2) . . ?
O2 Si2 C7 105.8(2) . . ?
O1 Si2 C7 109.1(2) . . ?
O9 Si3 O2 113.9(2) . . ?
O9 Si3 O3 110.83(19) . . ?
O2 Si3 O3 105.7(2) . . ?
O9 Si3 C13 111.0(2) . . ?
O2 Si3 C13 105.1(2) . . ?
O3 Si3 C13 110.1(2) . . ?
O10 Si4 O4 110.29(19) . . ?
O10 Si4 O3 110.16(19) . . ?
O4 Si4 O3 106.23(18) . . ?
O10 Si4 C19 112.3(2) . . ?
O4 Si4 C19 109.6(2) . . ?
O3 Si4 C19 108.1(2) . . ?
O11 Si5 O5 112.0(2) . . ?
O11 Si5 O4 112.38(19) . . ?
O5 Si5 O4 105.6(2) . . ?
O11 Si5 C25 113.7(2) . . ?
O5 Si5 C25 105.5(2) . . ?
O4 Si5 C25 107.0(2) . . ?
O12 Si6 O5 113.1(2) . . ?
O12 Si6 O6 110.57(19) . . ?
O5 Si6 O6 107.62(19) . . ?
O12 Si6 C31 112.4(2) . . ?
O5 Si6 C31 105.8(2) . . ?
O6 Si6 C31 107.1(2) . . ?
O12 Na1 O8 73.56(14) . . ?
O12 Na1 O13 120.15(17) . . ?
O8 Na1 O13 127.63(18) . . ?
O12 Na1 O14 125.63(17) . . ?
O8 Na1 O14 103.90(17) . . ?
O13 Na1 O14 104.27(16) . . ?
O12 Na1 O13 92.04(14) . 5_666 ?
O8 Na1 O13 151.81(16) . 5_666 ?
O13 Na1 O13 80.54(16) . 5_666 ?
O14 Na1 O13 64.59(15) . 5_666 ?
O15 Na2 O11 114.6(7) . . ?
O15' Na2 O11 113.9(7) . . ?
O15 Na2 O9 160.8(7) . 2_656 ?
O15' Na2 O9 134.0(5) . 2_656 ?
O11 Na2 O9 71.22(14) . 2_656 ?
O11 Na2 O15" 115.2(7) . . ?
O9 Na2 O15" 172.2(7) 2_656 . ?
O15 Na2 O16 81.0(8) . . ?
O11 Na2 O16 98.1(7) . . ?
O9 Na2 O16 80.0(5) 2_656 . ?
O15' Na2 O16' 52.4(7) . . ?
O11 Na2 O16' 122.2(7) . . ?
O9 Na2 O16' 85.1(5) 2_656 . ?
O15 Na2 O6 81.9(7) . . ?
O15' Na2 O6 108.8(5) . . ?
O11 Na2 O6 85.22(15) . . ?
O9 Na2 O6 117.21(16) 2_656 . ?
O15" Na2 O6 68.9(6) . . ?
O16 Na2 O6 162.4(5) . . ?
O16' Na2 O6 150.3(7) . . ?
O15 Na2 O1 106.5(7) . 2_656 ?
O15' Na2 O1 122.9(7) . 2_656 ?
O11 Na2 O1 118.70(16) . 2_656 ?
O9 Na2 O1 84.47(14) 2_656 2_656 ?
O15" Na2 O1 95.6(5) . 2_656 ?
O16 Na2 O1 132.5(6) . 2_656 ?
O16' Na2 O1 110.0(7) . 2_656 ?
O6 Na2 O1 57.35(12) . 2_656 ?
Si1 O1 Si2 125.7(2) . . ?
Si1 O1 Na2 94.43(16) . 2_656 ?
Si2 O1 Na2 122.09(19) . 2_656 ?
Si3 O2 Si2 138.8(2) . . ?
Si4 O3 Si3 129.7(2) . . ?
Si4 O4 Si5 127.7(2) . . ?
Si6 O5 Si5 136.7(2) . . ?
Si1 O6 Si6 126.5(2) 2_656 . ?
Si1 O6 Na2 98.96(17) 2_656 . ?
Si6 O6 Na2 122.03(19) . . ?
Si1 O7 Cu1 128.8(2) . . ?
Si1 O7 Cu1 129.0(2) . 2_656 ?
Cu1 O7 Cu1 101.25(16) . 2_656 ?
Si2 O8 Cu1 133.6(2) . . ?
Si2 O8 Na1 125.6(2) . . ?
Cu1 O8 Na1 97.41(17) . . ?
Si3 O9 Cu2 135.4(2) . . ?
Si3 O9 Na2 120.9(2) . 2_656 ?
Cu2 O9 Na2 95.42(15) . 2_656 ?
Si4 O10 Cu2 130.5(2) . . ?
Si4 O10 Cu2 128.3(2) . 2_656 ?
Cu2 O10 Cu2 100.63(15) . 2_656 ?
Si5 O11 Cu2 133.3(2) . 2_656 ?
Si5 O11 Na2 122.8(2) . . ?
Cu2 O11 Na2 95.56(16) 2_656 . ?
Si6 O12 Cu1 132.4(2) . . ?
Si6 O12 Na1 123.4(2) . . ?
Cu1 O12 Na1 97.38(16) . . ?
Na1 O13 Na1 99.46(16) . 5_666 ?
Na1 O13 H13A 111.8 . . ?
Na1 O13 H13A 111.8 5_666 . ?
Na1 O13 H13B 111.9 . . ?
Na1 O13 H13B 111.9 5_666 . ?
H13A O13 H13B 109.6 . . ?
Na1 O14 H14A 109.3 . . ?
Na1 O14 H14B 109.4 . . ?
H14A O14 H14B 109.5 . . ?
C2 C1 C6 116.6(6) . . ?
C2 C1 Si1 122.9(5) . . ?
C6 C1 Si1 120.5(5) . . ?
C1 C2 C3 121.2(7) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 120.1(8) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 120.6(7) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.3(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C1 122.0(6) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
C8 C7 C12 117.4(5) . . ?
C8 C7 Si2 121.6(4) . . ?
C12 C7 Si2 120.8(4) . . ?
C7 C8 C9 121.1(6) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 120.1(6) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 119.9(6) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.6(6) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 121.8(6) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
C14 C13 C18 117.5(6) . . ?
C14 C13 Si3 121.1(5) . . ?
C18 C13 Si3 121.3(5) . . ?
C13 C14 C15 121.1(7) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 119.5(7) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 120.4(6) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.0(7) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 121.4(6) . . ?
C17 C18 H18 119.3 . . ?
C13 C18 H18 119.3 . . ?
C24 C19 C20 117.2(5) . . ?
C24 C19 Si4 121.0(4) . . ?
C20 C19 Si4 121.8(4) . . ?
C21 C20 C19 120.9(5) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C20 120.4(6) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 120.0(6) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 119.8(6) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 121.5(6) . . ?
C19 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C30 117.7(5) . . ?
C26 C25 Si5 121.6(4) . . ?
C30 C25 Si5 120.7(4) . . ?
C25 C26 C27 120.1(6) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 121.0(7) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 120.1(6) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 119.7(7) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C25 121.4(6) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
C36 C31 C32 117.5(5) . . ?
C36 C31 Si6 123.4(4) . . ?
C32 C31 Si6 119.1(4) . . ?
C33 C32 C31 121.3(6) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C32 119.4(6) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C33 120.4(6) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.1(6) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 121.3(6) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C37 O15 Na2 131.4(17) . . ?
C37 O15 H15A 103.5 . . ?
Na2 O15 H15A 104.5 . . ?
O15 C37 C38 109.6(3) . . ?
O15 C37 H37A 109.8 . . ?
C38 C37 H37A 109.8 . . ?
O15 C37 H37B 109.8 . . ?
C38 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
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 . . ?
C37' O15' Na2 122.5(13) . . ?
C37' O15' H15B 106.1 . . ?
Na2 O15' H15B 107.0 . . ?
O15' C37' C38' 109.2(3) . . ?
O15' C37' H37C 109.8 . . ?
C38' C37' H37C 109.8 . . ?
O15' C37' H37D 109.8 . . ?
C38' C37' H37D 109.8 . . ?
H37C C37' H37D 108.3 . . ?
C37' C38' H38D 109.5 . . ?
C37' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C37" O15" Na2 115.6(15) . . ?
C37" O15" H15C 106.7 . . ?
Na2 O15" H15C 108.4 . . ?
O15" C37" C38" 109.6(3) . . ?
O15" C37" H37E 109.8 . . ?
C38" C37" H37E 109.8 . . ?
O15" C37" H37F 109.8 . . ?
C38" C37" H37F 109.8 . . ?
H37E C37" H37F 108.2 . . ?
C37" C38" H38G 109.5 . . ?
C37" C38" H38H 109.5 . . ?
H38G C38" H38H 109.5 . . ?
C37" C38" H38I 109.5 . . ?
H38G C38" H38I 109.5 . . ?
H38H C38" H38I 109.5 . . ?
Na2 O16 H16A 106.6 . . ?
Na2 O16 H16B 107.3 . . ?
H16A O16 H16B 106.8 . . ?
Na2 O16' H16C 110.0 . . ?
Na2 O16' H16D 109.0 . . ?
H16C O16' H16D 109.5 . . ?
C39 O17 H17A 109.5 . . ?
O17 C39 C40 109.4(3) . . ?
O17 C39 H39A 109.8 . . ?
C40 C39 H39A 109.8 . . ?
O17 C39 H39B 109.8 . . ?
C40 C39 H39B 109.8 . . ?
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 . . ?
C39' O17' H17B 108.0 . . ?
O17' C39' C40' 109.3(3) . . ?
O17' C39' H39C 109.8 . . ?
C40' C39' H39C 109.8 . . ?
O17' C39' H39D 109.8 . . ?
C40' C39' H39D 109.8 . . ?
H39C C39' H39D 108.3 . . ?
C39' C40' H40D 109.5 . . ?
C39' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C39' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 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 1.908(4) . ?
Cu1 O12 1.918(4) . ?
Cu1 O7 1.953(4) . ?
Cu1 O7 1.961(4) 2_656 ?
Cu2 O9 1.897(4) . ?
Cu2 O11 1.914(4) 2_656 ?
Cu2 O10 1.950(3) . ?
Cu2 O10 1.956(3) 2_656 ?
Si1 O7 1.597(4) . ?
Si1 O1 1.633(4) . ?
Si1 O6 1.638(4) 2_656 ?
Si1 C1 1.853(6) . ?
Si2 O8 1.589(4) . ?
Si2 O2 1.630(4) . ?
Si2 O1 1.657(4) . ?
Si2 C7 1.858(5) . ?
Si3 O9 1.595(4) . ?
Si3 O2 1.626(4) . ?
Si3 O3 1.652(4) . ?
Si3 C13 1.871(6) . ?
Si4 O10 1.616(4) . ?
Si4 O4 1.625(4) . ?
Si4 O3 1.643(4) . ?
Si4 C19 1.857(5) . ?
Si5 O11 1.588(4) . ?
Si5 O5 1.650(4) . ?
Si5 O4 1.652(4) . ?
Si5 C25 1.864(5) . ?
Si6 O12 1.583(4) . ?
Si6 O5 1.632(4) . ?
Si6 O6 1.656(4) . ?
Si6 C31 1.857(5) . ?
Na1 O12 2.283(4) . ?
Na1 O8 2.291(4) . ?
Na1 O13 2.305(4) . ?
Na1 O14 2.337(5) . ?
Na1 O13 2.757(5) 5_666 ?
Na2 O15 2.09(2) . ?
Na2 O15' 2.21(2) . ?
Na2 O11 2.302(4) . ?
Na2 O9 2.321(4) 2_656 ?
Na2 O15" 2.33(3) . ?
Na2 O16 2.36(2) . ?
Na2 O16' 2.47(2) . ?
Na2 O6 2.625(5) . ?
Na2 O1 2.748(5) 2_656 ?
O13 H13A 0.9000 . ?
O13 H13B 0.9001 . ?
O14 H14A 0.8999 . ?
O14 H14B 0.8998 . ?
C1 C2 1.395(9) . ?
C1 C6 1.401(8) . ?
C2 C3 1.394(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.371(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(9) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.384(8) . ?
C7 C12 1.393(8) . ?
C8 C9 1.398(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.389(8) . ?
C13 C18 1.397(8) . ?
C14 C15 1.392(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.361(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(9) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.390(8) . ?
C19 C20 1.397(8) . ?
C20 C21 1.390(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.366(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.391(8) . ?
C25 C30 1.404(8) . ?
C26 C27 1.396(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.361(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.376(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(9) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.399(8) . ?
C31 C32 1.406(8) . ?
C32 C33 1.392(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O15 C37 1.412(3) . ?
O15 H15A 0.9001 . ?
C37 C38 1.524(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O15' C37' 1.418(3) . ?
O15' H15B 0.9000 . ?
C37' C38' 1.525(3) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
O15" C37" 1.413(3) . ?
O15" H15C 0.9001 . ?
C37" C38" 1.524(3) . ?
C37" H37E 0.9900 . ?
C37" H37F 0.9900 . ?
C38" H38G 0.9800 . ?
C38" H38H 0.9800 . ?
C38" H38I 0.9800 . ?
O16 H16A 0.9000 . ?
O16 H16B 0.9000 . ?
O16' H16C 0.9000 . ?
O16' H16D 0.9000 . ?
O17 C39 1.415(3) . ?
O17 H17A 0.9001 . ?
C39 C40 1.525(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O17' C39' 1.416(3) . ?
O17' H17B 0.9001 . ?
C39' C40' 1.525(3) . ?
C39' H39C 0.9900 . ?
C39' H39D 0.9900 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 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 Si2 -38.5(3) . . . . ?
O6 Si1 O1 Si2 -155.3(3) 2_656 . . . ?
C1 Si1 O1 Si2 85.6(3) . . . . ?
O7 Si1 O1 Na2 96.9(2) . . . 2_656 ?
O6 Si1 O1 Na2 -19.87(19) 2_656 . . 2_656 ?
C1 Si1 O1 Na2 -139.0(2) . . . 2_656 ?
O8 Si2 O1 Si1 12.5(4) . . . . ?
O2 Si2 O1 Si1 136.1(3) . . . . ?
C7 Si2 O1 Si1 -110.7(3) . . . . ?
O8 Si2 O1 Na2 -111.8(2) . . . 2_656 ?
O2 Si2 O1 Na2 11.8(3) . . . 2_656 ?
C7 Si2 O1 Na2 125.0(2) . . . 2_656 ?
O9 Si3 O2 Si2 36.1(5) . . . . ?
O3 Si3 O2 Si2 -85.8(4) . . . . ?
C13 Si3 O2 Si2 157.8(4) . . . . ?
O8 Si2 O2 Si3 63.4(4) . . . . ?
O1 Si2 O2 Si3 -59.0(4) . . . . ?
C7 Si2 O2 Si3 -174.5(4) . . . . ?
O10 Si4 O3 Si3 -25.1(4) . . . . ?
O4 Si4 O3 Si3 -144.5(3) . . . . ?
C19 Si4 O3 Si3 98.0(3) . . . . ?
O9 Si3 O3 Si4 3.6(4) . . . . ?
O2 Si3 O3 Si4 127.4(3) . . . . ?
C13 Si3 O3 Si4 -119.6(3) . . . . ?
O10 Si4 O4 Si5 36.3(3) . . . . ?
O3 Si4 O4 Si5 155.7(3) . . . . ?
C19 Si4 O4 Si5 -87.7(3) . . . . ?
O11 Si5 O4 Si4 -13.7(4) . . . . ?
O5 Si5 O4 Si4 -136.0(3) . . . . ?
C25 Si5 O4 Si4 111.9(3) . . . . ?
O12 Si6 O5 Si5 -67.1(4) . . . . ?
O6 Si6 O5 Si5 55.3(4) . . . . ?
C31 Si6 O5 Si5 169.5(4) . . . . ?
O11 Si5 O5 Si6 -37.5(4) . . . . ?
O4 Si5 O5 Si6 85.2(4) . . . . ?
C25 Si5 O5 Si6 -161.7(4) . . . . ?
O12 Si6 O6 Si1 -15.8(3) . . . 2_656 ?
O5 Si6 O6 Si1 -139.8(3) . . . 2_656 ?
C31 Si6 O6 Si1 106.9(3) . . . 2_656 ?
O12 Si6 O6 Na2 117.9(2) . . . . ?
O5 Si6 O6 Na2 -6.1(3) . . . . ?
C31 Si6 O6 Na2 -119.4(2) . . . . ?
O1 Si1 O7 Cu1 39.0(4) . . . . ?
O6 Si1 O7 Cu1 153.1(3) 2_656 . . . ?
C1 Si1 O7 Cu1 -83.8(3) . . . . ?
O1 Si1 O7 Cu1 -154.3(3) . . . 2_656 ?
O6 Si1 O7 Cu1 -40.3(4) 2_656 . . 2_656 ?
C1 Si1 O7 Cu1 82.8(3) . . . 2_656 ?
O2 Si2 O8 Cu1 -98.7(3) . . . . ?
O1 Si2 O8 Cu1 20.1(4) . . . . ?
C7 Si2 O8 Cu1 142.2(3) . . . . ?
O2 Si2 O8 Na1 55.9(3) . . . . ?
O1 Si2 O8 Na1 174.7(2) . . . . ?
C7 Si2 O8 Na1 -63.2(3) . . . . ?
O2 Si3 O9 Cu2 -102.7(3) . . . . ?
O3 Si3 O9 Cu2 16.3(4) . . . . ?
C13 Si3 O9 Cu2 139.0(3) . . . . ?
O2 Si3 O9 Na2 37.0(3) . . . 2_656 ?
O3 Si3 O9 Na2 155.9(2) . . . 2_656 ?
C13 Si3 O9 Na2 -81.4(3) . . . 2_656 ?
O11 Cu2 O9 Si3 168.7(3) 2_656 . . . ?
O10 Cu2 O9 Si3 -9.6(4) . . . . ?
Cu2 Cu2 O9 Si3 0.0(4) 2_656 . . . ?
O11 Cu2 O9 Na2 22.63(17) 2_656 . . 2_656 ?
O10 Cu2 O9 Na2 -155.64(16) . . . 2_656 ?
Cu2 Cu2 O9 Na2 -146.05(9) 2_656 . . 2_656 ?
O4 Si4 O10 Cu2 151.0(3) . . . . ?
O3 Si4 O10 Cu2 34.1(3) . . . . ?
C19 Si4 O10 Cu2 -86.5(3) . . . . ?
O4 Si4 O10 Cu2 -39.3(3) . . . 2_656 ?
O3 Si4 O10 Cu2 -156.3(2) . . . 2_656 ?
C19 Si4 O10 Cu2 83.1(3) . . . 2_656 ?
O5 Si5 O11 Cu2 107.0(3) . . . 2_656 ?
O4 Si5 O11 Cu2 -11.7(4) . . . 2_656 ?
C25 Si5 O11 Cu2 -133.4(3) . . . 2_656 ?
O5 Si5 O11 Na2 -32.9(3) . . . . ?
O4 Si5 O11 Na2 -151.6(2) . . . . ?
C25 Si5 O11 Na2 86.6(3) . . . . ?
O5 Si6 O12 Cu1 96.4(3) . . . . ?
O6 Si6 O12 Cu1 -24.4(4) . . . . ?
C31 Si6 O12 Cu1 -143.9(3) . . . . ?
O5 Si6 O12 Na1 -47.7(3) . . . . ?
O6 Si6 O12 Na1 -168.5(2) . . . . ?
C31 Si6 O12 Na1 72.0(3) . . . . ?
O7 Si1 C1 C2 147.0(5) . . . . ?
O1 Si1 C1 C2 23.3(6) . . . . ?
O6 Si1 C1 C2 -91.3(6) 2_656 . . . ?
O7 Si1 C1 C6 -32.3(5) . . . . ?
O1 Si1 C1 C6 -156.0(5) . . . . ?
O6 Si1 C1 C6 89.3(5) 2_656 . . . ?
C6 C1 C2 C3 -3.3(11) . . . . ?
Si1 C1 C2 C3 177.3(6) . . . . ?
C1 C2 C3 C4 0.3(13) . . . . ?
C2 C3 C4 C5 1.8(13) . . . . ?
C3 C4 C5 C6 -0.8(12) . . . . ?
C4 C5 C6 C1 -2.4(11) . . . . ?
C2 C1 C6 C5 4.4(9) . . . . ?
Si1 C1 C6 C5 -176.3(5) . . . . ?
O8 Si2 C7 C8 178.3(4) . . . . ?
O2 Si2 C7 C8 54.8(5) . . . . ?
O1 Si2 C7 C8 -58.1(5) . . . . ?
O8 Si2 C7 C12 2.1(5) . . . . ?
O2 Si2 C7 C12 -121.4(4) . . . . ?
O1 Si2 C7 C12 125.7(4) . . . . ?
C12 C7 C8 C9 1.0(9) . . . . ?
Si2 C7 C8 C9 -175.4(5) . . . . ?
C7 C8 C9 C10 0.2(10) . . . . ?
C8 C9 C10 C11 -0.9(11) . . . . ?
C9 C10 C11 C12 0.3(10) . . . . ?
C10 C11 C12 C7 1.0(10) . . . . ?
C8 C7 C12 C11 -1.6(8) . . . . ?
Si2 C7 C12 C11 174.7(5) . . . . ?
O9 Si3 C13 C14 -57.0(5) . . . . ?
O2 Si3 C13 C14 179.4(4) . . . . ?
O3 Si3 C13 C14 66.1(5) . . . . ?
O9 Si3 C13 C18 120.2(5) . . . . ?
O2 Si3 C13 C18 -3.4(5) . . . . ?
O3 Si3 C13 C18 -116.8(5) . . . . ?
C18 C13 C14 C15 -0.5(9) . . . . ?
Si3 C13 C14 C15 176.7(5) . . . . ?
C13 C14 C15 C16 -0.7(10) . . . . ?
C14 C15 C16 C17 1.4(11) . . . . ?
C15 C16 C17 C18 -0.9(11) . . . . ?
C16 C17 C18 C13 -0.4(10) . . . . ?
C14 C13 C18 C17 1.1(9) . . . . ?
Si3 C13 C18 C17 -176.1(5) . . . . ?
O10 Si4 C19 C24 43.8(5) . . . . ?
O4 Si4 C19 C24 166.7(4) . . . . ?
O3 Si4 C19 C24 -78.0(5) . . . . ?
O10 Si4 C19 C20 -138.5(4) . . . . ?
O4 Si4 C19 C20 -15.6(5) . . . . ?
O3 Si4 C19 C20 99.8(5) . . . . ?
C24 C19 C20 C21 -1.7(8) . . . . ?
Si4 C19 C20 C21 -179.5(5) . . . . ?
C19 C20 C21 C22 2.8(9) . . . . ?
C20 C21 C22 C23 -1.1(10) . . . . ?
C21 C22 C23 C24 -1.4(10) . . . . ?
C20 C19 C24 C23 -0.9(9) . . . . ?
Si4 C19 C24 C23 177.0(5) . . . . ?
C22 C23 C24 C19 2.5(10) . . . . ?
O11 Si5 C25 C26 -23.0(5) . . . . ?
O5 Si5 C25 C26 100.1(5) . . . . ?
O4 Si5 C25 C26 -147.7(5) . . . . ?
O11 Si5 C25 C30 157.5(4) . . . . ?
O5 Si5 C25 C30 -79.3(5) . . . . ?
O4 Si5 C25 C30 32.8(5) . . . . ?
C30 C25 C26 C27 1.6(9) . . . . ?
Si5 C25 C26 C27 -177.9(5) . . . . ?
C25 C26 C27 C28 -0.9(10) . . . . ?
C26 C27 C28 C29 -0.7(11) . . . . ?
C27 C28 C29 C30 1.7(10) . . . . ?
C28 C29 C30 C25 -0.9(10) . . . . ?
C26 C25 C30 C29 -0.7(9) . . . . ?
Si5 C25 C30 C29 178.8(5) . . . . ?
O12 Si6 C31 C36 -136.8(5) . . . . ?
O5 Si6 C31 C36 -13.0(5) . . . . ?
O6 Si6 C31 C36 101.6(5) . . . . ?
O12 Si6 C31 C32 47.3(5) . . . . ?
O5 Si6 C31 C32 171.1(4) . . . . ?
O6 Si6 C31 C32 -74.3(5) . . . . ?
C36 C31 C32 C33 -0.7(9) . . . . ?
Si6 C31 C32 C33 175.5(5) . . . . ?
C31 C32 C33 C34 0.9(10) . . . . ?
C32 C33 C34 C35 0.1(10) . . . . ?
C33 C34 C35 C36 -1.2(10) . . . . ?
C34 C35 C36 C31 1.4(10) . . . . ?
C32 C31 C36 C35 -0.5(9) . . . . ?
Si6 C31 C36 C35 -176.5(5) . . . . ?
