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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/1/57/24/1572449.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_1572449
loop_
_publ_author_name
'Zueva, Anna Y.'
'Bilyachenko, Alexey N.'
'Khrustalev, Victor N.'
'Shul'pina, Lidia S.'
'Ikonnikov, Nikolay S.'
'Dorovatovskii, Pavel V.'
'Shubina, Elena S.'
'Ragimov, Karim'
'Lobanov, Nikolai N.'
'Sun, Di'
_publ_section_title
;
 Rational (supra)molecular design and catalytic activity of cage-like
 Cu₄-based phenylsilsesquioxanes.
;
_journal_issue                   39
_journal_name_full               Nanoscale
_journal_page_first              18389
_journal_page_last               18398
_journal_paper_doi               10.1039/d4nr02173h
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C92 H112 Cu4 Na4 O30 Si12'
_chemical_formula_sum            'C92 H112 Cu4 Na4 O30 Si12'
_chemical_formula_weight         2381.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 133.137(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.0587(14)
_cell_length_b                   12.8552(2)
_cell_length_c                   29.1768(10)
_cell_measurement_reflns_used    25286
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      77.456
_cell_measurement_theta_min      3.057
_cell_volume                     10690.3(12)
_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 0.993
_diffrn_measured_fraction_theta_max 0.979
_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  0.0933
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            72407
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.186
_diffrn_reflns_theta_min         3.041
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.976
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.851
_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    1.479
_exptl_crystal_description       prism
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.391
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         11225
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0715
_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)+(0.099P)²+36.3P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1823
_refine_ls_wR_factor_ref         0.2004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8422
_reflns_number_total             11225
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nr02173h2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 1572445--1572463.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1572449
_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   0.535
_shelx_estimated_absorpt_t_max   0.664
_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 0.49906(2) 0.19274(5) 0.69731(2) 0.03386(17) Uani 1 1 d . . . . .
Cu2 Cu 0.44747(2) 0.49156(5) 0.70327(2) 0.03637(17) Uani 1 1 d . . . . .
Si1 Si 0.60023(3) 0.22950(10) 0.74414(5) 0.0356(3) Uani 1 1 d . . . . .
Si2 Si 0.59678(4) 0.46463(10) 0.73662(5) 0.0381(3) Uani 1 1 d . . . . .
Si3 Si 0.49735(3) 0.52970(10) 0.65148(5) 0.0370(3) Uani 1 1 d . . . . .
Si4 Si 0.39922(4) 0.45712(10) 0.55990(5) 0.0379(3) Uani 1 1 d . . . . .
Si5 Si 0.39635(3) 0.22314(10) 0.55886(5) 0.0366(3) Uani 1 1 d . . . . .
Si6 Si 0.40159(3) 0.15983(10) 0.66149(5) 0.0335(2) Uani 1 1 d . . . . .
Na1 Na 0.49676(6) 0.29088(18) 0.59528(8) 0.0539(5) Uani 1 1 d . . . . .
Na2 Na 0.35275(5) 0.37864(15) 0.61858(7) 0.0436(4) Uani 1 1 d . . . . .
O1 O 0.61318(9) 0.3468(3) 0.73810(13) 0.0409(7) Uani 1 1 d . . . . .
O2 O 0.54261(10) 0.4775(3) 0.66764(13) 0.0428(7) Uani 1 1 d . . . . .
O3 O 0.45161(10) 0.4773(3) 0.58515(13) 0.0423(7) Uani 1 1 d . . . . .
O4 O 0.38347(10) 0.3406(3) 0.52975(13) 0.0414(7) Uani 1 1 d . . . . .
O5 O 0.37622(8) 0.2119(2) 0.59363(12) 0.0354(6) Uani 1 1 d . . . . .
O6 O 0.37765(9) 0.2204(2) 0.68299(12) 0.0368(6) Uani 1 1 d . . . . .
O7 O 0.54564(9) 0.2060(3) 0.69366(13) 0.0410(7) Uani 1 1 d . . . . .
O8 O 0.59926(9) 0.4856(3) 0.79253(13) 0.0417(7) Uani 1 1 d . . . . .
O9 O 0.49900(9) 0.5004(3) 0.70652(13) 0.0422(7) Uani 1 1 d . . . . .
O10 O 0.40067(9) 0.4696(2) 0.61539(13) 0.0394(6) Uani 1 1 d . . . . .
O11 O 0.45098(10) 0.1994(3) 0.60774(13) 0.0471(8) Uani 1 1 d . . . . .
O12 O 0.45707(9) 0.1833(2) 0.71110(12) 0.0359(6) Uani 1 1 d . . . . .
C1 C 0.63592(13) 0.1384(3) 0.73992(14) 0.0543(6) Uani 0.75 1 d D . P A 1
C2 C 0.61728(12) 0.0495(4) 0.70242(19) 0.0543(6) Uani 0.75 1 d D . P A 1
H2 H 0.5852 0.0326 0.6774 0.065 Uiso 0.75 1 calc R U P A 1
C3 C 0.64552(15) -0.0146(4) 0.7014(2) 0.0543(6) Uani 0.75 1 d D . P A 1
H3 H 0.6327 -0.0751 0.6758 0.065 Uiso 0.75 1 calc R U P A 1
C4 C 0.69275(14) 0.0103(4) 0.73812(19) 0.0543(6) Uani 0.75 1 d D . P A 1
H4 H 0.7121 -0.0333 0.7375 0.065 Uiso 0.75 1 calc R U P A 1
C5 C 0.71148(12) 0.0991(4) 0.7757(2) 0.0543(6) Uani 0.75 1 d D . P A 1
H5 H 0.7436 0.1160 0.8006 0.065 Uiso 0.75 1 calc R U P A 1
C6 C 0.68320(14) 0.1633(3) 0.77664(19) 0.0543(6) Uani 0.75 1 d D . P A 1
H6 H 0.6960 0.2238 0.8022 0.065 Uiso 0.75 1 calc R U P A 1
C1A C 0.6304(3) 0.1451(8) 0.7334(3) 0.0543(6) Uani 0.25 1 d D . P A 2
C2A C 0.6070(3) 0.0516(9) 0.7038(5) 0.0543(6) Uani 0.25 1 d D . P A 2
H2A H 0.5777 0.0383 0.6915 0.065 Uiso 0.25 1 calc R U P A 2
C3A C 0.6265(4) -0.0222(9) 0.6923(6) 0.0543(6) Uani 0.25 1 d D . P A 2
H3A H 0.6106 -0.0858 0.6721 0.065 Uiso 0.25 1 calc R U P A 2
C4A C 0.6695(4) -0.0025(10) 0.7104(5) 0.0543(6) Uani 0.25 1 d D . P A 2
H4A H 0.6828 -0.0528 0.7025 0.065 Uiso 0.25 1 calc R U P A 2
C5A C 0.6929(3) 0.0910(11) 0.7400(6) 0.0543(6) Uani 0.25 1 d D . P A 2
H5A H 0.7222 0.1043 0.7523 0.065 Uiso 0.25 1 calc R U P A 2
C6A C 0.6734(4) 0.1648(8) 0.7515(5) 0.0543(6) Uani 0.25 1 d D . P A 2
H6A H 0.6893 0.2284 0.7717 0.065 Uiso 0.25 1 calc R U P A 2
C7 C 0.63634(15) 0.5505(4) 0.73877(19) 0.0430(10) Uani 1 1 d . . . . .
C8 C 0.66122(18) 0.5113(5) 0.7238(3) 0.0553(12) Uani 1 1 d . . . . .
H8 H 0.6594 0.4393 0.7149 0.066 Uiso 1 1 calc R U . . .
C9 C 0.6884(2) 0.5764(5) 0.7220(3) 0.0640(15) Uani 1 1 d . . . . .
H9 H 0.7042 0.5492 0.7104 0.077 Uiso 1 1 calc R U . . .
C10 C 0.6929(2) 0.6797(5) 0.7366(3) 0.0653(16) Uani 1 1 d . . . . .
H10 H 0.7121 0.7234 0.7358 0.078 Uiso 1 1 calc R U . . .
C11 C 0.6695(2) 0.7203(5) 0.7524(3) 0.0671(15) Uani 1 1 d . . . . .
H11 H 0.6727 0.7917 0.7631 0.081 Uiso 1 1 calc R U . . .
C12 C 0.64090(19) 0.6552(5) 0.7524(3) 0.0587(13) Uani 1 1 d . . . . .
H12 H 0.6241 0.6839 0.7621 0.070 Uiso 1 1 calc R U . . .
C13 C 0.49646(14) 0.6723(4) 0.64217(19) 0.0407(10) Uani 1 1 d . . . . .
C14 C 0.52642(16) 0.7376(4) 0.6948(2) 0.0511(12) Uani 1 1 d . . . . .
H14 H 0.5469 0.7074 0.7355 0.061 Uiso 1 1 calc R U . . .
C15 C 0.52710(17) 0.8436(5) 0.6893(2) 0.0566(13) Uani 1 1 d . . . . .
H15 H 0.5481 0.8851 0.7260 0.068 Uiso 1 1 calc R U . . .
C16 C 0.49760(17) 0.8899(4) 0.6311(2) 0.0523(11) Uani 1 1 d . . . . .
H16 H 0.4986 0.9629 0.6272 0.063 Uiso 1 1 calc R U . . .
C17 C 0.46614(18) 0.8277(4) 0.5778(2) 0.0524(12) Uani 1 1 d . . . . .
H17 H 0.4448 0.8590 0.5374 0.063 Uiso 1 1 calc R U . . .
C18 C 0.46589(15) 0.7214(4) 0.5834(2) 0.0458(10) Uani 1 1 d . . . . .
H18 H 0.4445 0.6804 0.5465 0.055 Uiso 1 1 calc R U . . .
C19 C 0.35631(12) 0.5418(4) 0.4924(2) 0.0570(8) Uani 0.5 1 d D . P B 1
C20 C 0.3346(2) 0.6164(5) 0.5000(2) 0.0570(8) Uani 0.5 1 d D . P B 1
H20 H 0.3424 0.6213 0.5387 0.068 Uiso 0.5 1 calc R U P B 1
C21 C 0.3015(2) 0.6840(5) 0.4508(3) 0.0570(8) Uani 0.5 1 d D . P B 1
H21 H 0.2868 0.7348 0.4561 0.068 Uiso 0.5 1 calc R U P B 1
C22 C 0.29008(18) 0.6769(5) 0.3939(2) 0.0570(8) Uani 0.5 1 d D . P B 1
H22 H 0.2675 0.7229 0.3604 0.068 Uiso 0.5 1 calc R U P B 1
C23 C 0.3118(2) 0.6024(6) 0.3864(2) 0.0570(8) Uani 0.5 1 d D . P B 1
H23 H 0.3040 0.5976 0.3477 0.068 Uiso 0.5 1 calc R U P B 1
C24 C 0.3449(2) 0.5348(5) 0.4355(3) 0.0570(8) Uani 0.5 1 d D . P B 1
H24 H 0.3596 0.4840 0.4302 0.068 Uiso 0.5 1 calc R U P B 1
C19A C 0.35226(12) 0.5525(5) 0.4969(2) 0.0570(8) Uani 0.5 1 d D . P B 2
C20A C 0.35020(19) 0.6503(5) 0.5156(2) 0.0570(8) Uani 0.5 1 d D . P B 2
H20A H 0.3719 0.6679 0.5590 0.068 Uiso 0.5 1 calc R U P B 2
C21A C 0.3164(2) 0.7223(5) 0.4710(3) 0.0570(8) Uani 0.5 1 d D . P B 2
H21A H 0.3151 0.7888 0.4839 0.068 Uiso 0.5 1 calc R U P B 2
C22A C 0.28447(18) 0.6965(5) 0.4074(3) 0.0570(8) Uani 0.5 1 d D . P B 2
H22A H 0.2614 0.7455 0.3769 0.068 Uiso 0.5 1 calc R U P B 2
C23A C 0.2865(2) 0.5989(5) 0.3885(2) 0.0570(8) Uani 0.5 1 d D . P B 2
H23A H 0.2648 0.5814 0.3451 0.068 Uiso 0.5 1 calc R U P B 2
C24A C 0.3203(2) 0.5269(5) 0.4331(2) 0.0570(8) Uani 0.5 1 d D . P B 2
H24A H 0.3216 0.4604 0.4202 0.068 Uiso 0.5 1 calc R U P B 2
C25 C 0.36169(14) 0.1348(4) 0.48927(19) 0.0426(10) Uani 1 1 d . . . . .
C26 C 0.3260(2) 0.1726(5) 0.4281(2) 0.0705(17) Uani 1 1 d . . . . .
H26 H 0.3201 0.2452 0.4213 0.085 Uiso 1 1 calc R U . . .
C27 C 0.2990(2) 0.1045(6) 0.3771(3) 0.083(2) Uani 1 1 d . . . . .
H27 H 0.2749 0.1318 0.3360 0.099 Uiso 1 1 calc R U . . .
C28 C 0.3061(3) 0.0018(6) 0.3846(3) 0.0768(19) Uani 1 1 d . . . . .
H28 H 0.2875 -0.0434 0.3493 0.092 Uiso 1 1 calc R U . . .
C29 C 0.3408(2) -0.0374(5) 0.4441(3) 0.0670(15) Uani 1 1 d . . . . .
H29 H 0.3465 -0.1102 0.4501 0.080 Uiso 1 1 calc R U . . .
C30 C 0.36748(17) 0.0293(4) 0.4954(2) 0.0533(12) Uani 1 1 d . . . . .
H30 H 0.3906 0.0004 0.5363 0.064 Uiso 1 1 calc R U . . .
C31 C 0.38975(14) 0.0190(4) 0.65395(18) 0.0403(9) Uani 1 1 d . . . . .
C32 C 0.35444(15) -0.0259(4) 0.6492(2) 0.0466(11) Uani 1 1 d . . . . .
H32 H 0.3360 0.0181 0.6512 0.056 Uiso 1 1 calc R U . . .
C33 C 0.34585(18) -0.1318(4) 0.6416(2) 0.0536(12) Uani 1 1 d . . . . .
H33 H 0.3216 -0.1594 0.6382 0.064 Uiso 1 1 calc R U . . .
C34 C 0.37263(19) -0.1977(4) 0.6390(2) 0.0534(12) Uani 1 1 d . . . . .
H34 H 0.3665 -0.2703 0.6334 0.064 Uiso 1 1 calc R U . . .
C35 C 0.40813(18) -0.1576(4) 0.6445(2) 0.0531(12) Uani 1 1 d . . . . .
H35 H 0.4266 -0.2025 0.6429 0.064 Uiso 1 1 calc R U . . .
C36 C 0.41661(15) -0.0512(4) 0.6523(2) 0.0443(10) Uani 1 1 d . . . . .
H36 H 0.4415 -0.0247 0.6568 0.053 Uiso 1 1 calc R U . . .
O13 O 0.45493(15) 0.2532(4) 0.48773(18) 0.0842(14) Uani 1 1 d D . . . .
C37 C 0.4458(3) 0.1484(5) 0.4662(3) 0.0973(14) Uani 1 1 d D . . . .
H37A H 0.4550 0.1383 0.4421 0.117 Uiso 1 1 calc R U . . .
H37B H 0.4118 0.1339 0.4379 0.117 Uiso 1 1 calc R U . . .
C38 C 0.4730(3) 0.0734(4) 0.5210(3) 0.0973(14) Uani 1 1 d D . . . .
H38A H 0.4663 0.0018 0.5053 0.146 Uiso 1 1 calc R U . . .
H38B H 0.4637 0.0828 0.5445 0.146 Uiso 1 1 calc R U . . .
H38C H 0.5067 0.0871 0.5487 0.146 Uiso 1 1 calc R U . . .
C39 C 0.4364(4) 0.3194(6) 0.4358(4) 0.0973(14) Uani 0.7 1 d D . P C 1
H39A H 0.4020 0.3095 0.4020 0.117 Uiso 0.7 1 calc R U P C 1
H39B H 0.4505 0.3010 0.4188 0.117 Uiso 0.7 1 calc R U P C 1
C40 C 0.4472(4) 0.4325(4) 0.4570(5) 0.0973(14) Uani 0.7 1 d D . P C 1
H40A H 0.4345 0.4775 0.4212 0.146 Uiso 0.7 1 calc R U P C 1
H40B H 0.4813 0.4421 0.4901 0.146 Uiso 0.7 1 calc R U P C 1
H40C H 0.4329 0.4507 0.4733 0.146 Uiso 0.7 1 calc R U P C 1
C39A C 0.4297(8) 0.3435(15) 0.4498(12) 0.0973(14) Uani 0.3 1 d D . P C 2
H39C H 0.4295 0.3962 0.4743 0.117 Uiso 0.3 1 calc R U P C 2
H39D H 0.3967 0.3244 0.4127 0.117 Uiso 0.3 1 calc R U P C 2
C40A C 0.4528(9) 0.3885(15) 0.4282(11) 0.0973(14) Uani 0.3 1 d D . P C 2
H40D H 0.4349 0.4489 0.4012 0.146 Uiso 0.3 1 calc R U P C 2
H40E H 0.4534 0.3356 0.4046 0.146 Uiso 0.3 1 calc R U P C 2
H40F H 0.4849 0.4099 0.4649 0.146 Uiso 0.3 1 calc R U P C 2
O14 O 0.56267(13) 0.3063(4) 0.60616(18) 0.0765(13) Uani 1 1 d D . . . .
H14O H 0.5883 0.3256 0.6455 0.115 Uiso 1 1 d R U . D .
C41 C 0.5759(4) 0.2443(9) 0.5793(6) 0.070(2) Uani 0.5 1 d D . P D 1
H41A H 0.5494 0.2407 0.5332 0.085 Uiso 0.5 1 calc R U P D 1
H41B H 0.5833 0.1726 0.5962 0.085 Uiso 0.5 1 calc R U P D 1
C42 C 0.6185(3) 0.2917(12) 0.5949(6) 0.070(2) Uani 0.5 1 d D . P D 1
H42A H 0.6246 0.2552 0.5716 0.106 Uiso 0.5 1 calc R U P D 1
H42B H 0.6459 0.2852 0.6401 0.106 Uiso 0.5 1 calc R U P D 1
H42C H 0.6126 0.3655 0.5832 0.106 Uiso 0.5 1 calc R U P D 1
C41A C 0.5733(4) 0.3031(11) 0.5683(5) 0.070(2) Uani 0.5 1 d D . P D 2
H41C H 0.5820 0.3735 0.5656 0.085 Uiso 0.5 1 calc R U P D 2
H41D H 0.5452 0.2805 0.5253 0.085 Uiso 0.5 1 calc R U P D 2
C42A C 0.6136(4) 0.2279(11) 0.5962(6) 0.070(2) Uani 0.5 1 d D . P D 2
H42D H 0.6190 0.2224 0.5680 0.106 Uiso 0.5 1 calc R U P D 2
H42E H 0.6057 0.1593 0.6014 0.106 Uiso 0.5 1 calc R U P D 2
H42F H 0.6421 0.2538 0.6372 0.106 Uiso 0.5 1 calc R U P D 2
O15 O 0.27608(11) 0.4115(3) 0.54903(16) 0.0681(11) Uani 1 1 d D . . . .
C43 C 0.2450(2) 0.4198(7) 0.4821(2) 0.0982(12) Uani 1 1 d D . . . .
H43A H 0.2440 0.4927 0.4704 0.118 Uiso 1 1 calc R U . . .
H43B H 0.2128 0.3995 0.4621 0.118 Uiso 1 1 calc R U . . .
C44 C 0.2616(3) 0.3493(7) 0.4588(3) 0.0982(12) Uani 1 1 d D . . . .
H44A H 0.2429 0.3627 0.4141 0.147 Uiso 1 1 calc R U . . .
H44B H 0.2579 0.2765 0.4646 0.147 Uiso 1 1 calc R U . . .
H44C H 0.2947 0.3635 0.4826 0.147 Uiso 1 1 calc R U . . .
C45 C 0.2636(3) 0.4675(5) 0.5772(4) 0.0982(12) Uani 1 1 d D . . . .
H45A H 0.2814 0.4401 0.6200 0.118 Uiso 1 1 calc R U . . .
H45B H 0.2298 0.4572 0.5525 0.118 Uiso 1 1 calc R U . . .
C46 C 0.2735(3) 0.5827(4) 0.5811(4) 0.0982(12) Uani 1 1 d D . . . .
H46A H 0.2701 0.6169 0.6078 0.147 Uiso 1 1 calc R U . . .
H46B H 0.2511 0.6131 0.5389 0.147 Uiso 1 1 calc R U . . .
H46C H 0.3055 0.5926 0.5990 0.147 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
O7 Cu1 O11 90.15(12) . . ?
O7 Cu1 O12 173.47(11) . . ?
O11 Cu1 O12 96.12(12) . . ?
O7 Cu1 O12 95.97(11) . 2_656 ?
O11 Cu1 O12 173.86(11) . 2_656 ?
O12 Cu1 O12 77.77(12) . 2_656 ?
O10 Cu2 O8 90.05(12) . 2_656 ?
O10 Cu2 O9 171.84(13) . 2_656 ?
O8 Cu2 O9 96.06(12) 2_656 2_656 ?
O10 Cu2 O9 94.76(12) . . ?
O8 Cu2 O9 175.18(12) 2_656 . ?
O9 Cu2 O9 79.19(13) 2_656 . ?
O7 Si1 O1 113.19(17) . . ?
O7 Si1 O6 111.55(15) . 2_656 ?
O1 Si1 O6 105.88(16) . 2_656 ?
O7 Si1 C1A 110.6(4) . . ?
O1 Si1 C1A 104.6(4) . . ?
O6 Si1 C1A 110.73(17) 2_656 . ?
O7 Si1 C1 113.91(19) . . ?
O1 Si1 C1 105.52(15) . . ?
O6 Si1 C1 106.16(12) 2_656 . ?
O8 Si2 O1 112.47(17) . . ?
O8 Si2 O2 111.21(15) . . ?
O1 Si2 O2 106.08(17) . . ?
O8 Si2 C7 113.43(19) . . ?
O1 Si2 C7 104.30(19) . . ?
O2 Si2 C7 108.87(18) . . ?
O9 Si3 O2 108.65(16) . . ?
O9 Si3 O3 110.58(16) . . ?
O2 Si3 O3 105.31(17) . . ?
O9 Si3 C13 111.26(19) . . ?
O2 Si3 C13 111.01(18) . . ?
O3 Si3 C13 109.85(18) . . ?
O10 Si4 O4 112.36(17) . . ?
O10 Si4 O3 111.04(15) . . ?
O4 Si4 O3 106.25(17) . . ?
O10 Si4 C19 113.8(3) . . ?
O4 Si4 C19 103.63(19) . . ?
O3 Si4 C19 109.23(17) . . ?
O10 Si4 C19A 105.0(2) . . ?
O4 Si4 C19A 108.1(2) . . ?
O3 Si4 C19A 114.20(15) . . ?
O11 Si5 O4 113.06(18) . . ?
O11 Si5 O5 109.96(15) . . ?
O4 Si5 O5 106.98(16) . . ?
O11 Si5 C25 112.95(19) . . ?
O4 Si5 C25 105.09(18) . . ?
O5 Si5 C25 108.49(18) . . ?
O12 Si6 O5 109.95(15) . . ?
O12 Si6 O6 109.69(15) . . ?
O5 Si6 O6 103.76(15) . . ?
O12 Si6 C31 111.37(18) . . ?
O5 Si6 C31 111.26(17) . . ?
O6 Si6 C31 110.54(18) . . ?
O7 Na1 O11 69.61(11) . . ?
O7 Na1 O14 88.53(14) . . ?
O11 Na1 O14 152.11(18) . . ?
O7 Na1 O13 139.36(17) . . ?
O11 Na1 O13 100.98(15) . . ?
O14 Na1 O13 84.15(16) . . ?
O7 Na1 O3 116.12(12) . . ?
O11 Na1 O3 87.42(12) . . ?
O14 Na1 O3 118.54(16) . . ?
O13 Na1 O3 102.33(14) . . ?
O7 Na1 O2 85.00(11) . . ?
O11 Na1 O2 117.32(12) . . ?
O14 Na1 O2 76.01(14) . . ?
O13 Na1 O2 130.99(15) . . ?
O3 Na1 O2 53.73(9) . . ?
O15 Na2 O10 119.97(15) . . ?
O15 Na2 O8 117.23(14) . 2_656 ?
O10 Na2 O8 71.56(11) . 2_656 ?
O15 Na2 O6 115.72(14) . . ?
O10 Na2 O6 123.36(12) . . ?
O8 Na2 O6 92.30(12) 2_656 . ?
O15 Na2 O5 114.20(13) . . ?
O10 Na2 O5 87.42(11) . . ?
O8 Na2 O5 128.33(11) 2_656 . ?
O6 Na2 O5 60.53(10) . . ?
Si2 O1 Si1 135.39(18) . . ?
Si3 O2 Si2 128.71(19) . . ?
Si3 O2 Na1 97.10(14) . . ?
Si2 O2 Na1 116.59(17) . . ?
Si3 O3 Si4 127.64(19) . . ?
Si3 O3 Na1 97.20(14) . . ?
Si4 O3 Na1 113.66(16) . . ?
Si4 O4 Si5 134.46(18) . . ?
Si6 O5 Si5 128.91(17) . . ?
Si6 O5 Na2 92.05(13) . . ?
Si5 O5 Na2 119.96(16) . . ?
Si6 O6 Si1 126.14(17) . 2_656 ?
Si6 O6 Na2 97.54(13) . . ?
Si1 O6 Na2 120.26(17) 2_656 . ?
Si1 O7 Cu1 134.08(17) . . ?
Si1 O7 Na1 119.82(17) . . ?
Cu1 O7 Na1 95.75(12) . . ?
Si2 O8 Cu2 132.95(17) . 2_656 ?
Si2 O8 Na2 118.57(17) . 2_656 ?
Cu2 O8 Na2 91.67(12) 2_656 2_656 ?
Si3 O9 Cu2 129.58(16) . 2_656 ?
Si3 O9 Cu2 129.01(16) . . ?
Cu2 O9 Cu2 100.41(13) 2_656 . ?
Si4 O10 Cu2 136.36(17) . . ?
Si4 O10 Na2 122.38(17) . . ?
Cu2 O10 Na2 94.65(13) . . ?
Si5 O11 Cu1 134.26(18) . . ?
Si5 O11 Na1 117.33(18) . . ?
Cu1 O11 Na1 95.34(13) . . ?
Si6 O12 Cu1 129.33(16) . . ?
Si6 O12 Cu1 128.52(15) . 2_656 ?
Cu1 O12 Cu1 101.77(11) . 2_656 ?
C2 C1 C6 119.7(2) . . ?
C2 C1 Si1 123.2(3) . . ?
C6 C1 Si1 117.1(3) . . ?
C3 C2 C1 120.3(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.2(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 119.9(2) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C2A C1A C6A 120.0(2) . . ?
C2A C1A Si1 113.6(7) . . ?
C6A C1A Si1 126.3(7) . . ?
C1A C2A C3A 120.0(2) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A C2A 120.0(2) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C5A C4A C3A 120.1(2) . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 120.0(2) . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A C5A 120.0(2) . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C12 C7 C8 117.4(5) . . ?
C12 C7 Si2 121.8(4) . . ?
C8 C7 Si2 120.7(4) . . ?
C9 C8 C7 120.6(6) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 119.2(6) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C7 C12 C11 122.0(5) . . ?
C7 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C18 C13 C14 116.3(5) . . ?
C18 C13 Si3 122.7(4) . . ?
C14 C13 Si3 120.9(4) . . ?
C15 C14 C13 122.3(5) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.0(5) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 120.5(5) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C13 121.5(5) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C20 C19 C24 119.9(2) . . ?
C20 C19 Si4 116.6(4) . . ?
C24 C19 Si4 123.6(4) . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 119.9(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C20A C19A C24A 119.8(2) . . ?
C20A C19A Si4 118.5(3) . . ?
C24A C19A Si4 121.8(4) . . ?
C19A C20A C21A 120.2(2) . . ?
C19A C20A H20A 119.9 . . ?
C21A C20A H20A 119.9 . . ?
C22A C21A C20A 119.9(2) . . ?
C22A C21A H21A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C23A C22A C21A 120.0(2) . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C23A C24A 120.1(2) . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A C19A 120.1(2) . . ?
C23A C24A H24A 120.0 . . ?
C19A C24A H24A 120.0 . . ?
C30 C25 C26 116.3(5) . . ?
C30 C25 Si5 121.9(3) . . ?
C26 C25 Si5 121.6(4) . . ?
C25 C26 C27 120.6(6) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 121.6(6) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 119.0(6) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 120.1(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 122.4(5) . . ?
C25 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
C36 C31 C32 115.8(5) . . ?
C36 C31 Si6 120.1(3) . . ?
C32 C31 Si6 124.1(4) . . ?
C33 C32 C31 122.1(5) . . ?
C33 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
C32 C33 C34 120.0(5) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.0(5) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 119.6(5) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C31 122.5(4) . . ?
C35 C36 H36 118.8 . . ?
C31 C36 H36 118.8 . . ?
C37 O13 C39 107.6(5) . . ?
C37 O13 C39A 126.3(14) . . ?
C37 O13 Na1 120.7(3) . . ?
C39 O13 Na1 131.7(4) . . ?
C39A O13 Na1 109.9(13) . . ?
O13 C37 C38 110.6(4) . . ?
O13 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
O13 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
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 . . ?
O13 C39 C40 109.8(4) . . ?
O13 C39 H39A 109.7 . . ?
C40 C39 H39A 109.7 . . ?
O13 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 . . ?
O13 C39A C40A 109.7(4) . . ?
O13 C39A H39C 109.7 . . ?
C40A C39A H39C 109.7 . . ?
O13 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 . . ?
C41A O14 Na1 139.3(6) . . ?
C41 O14 Na1 129.8(4) . . ?
C41A O14 H14O 109.8 . . ?
C41 O14 H14O 110.3 . . ?
Na1 O14 H14O 110.6 . . ?
O14 C41 C42 110.0(4) . . ?
O14 C41 H41A 109.7 . . ?
C42 C41 H41A 109.7 . . ?
O14 C41 H41B 109.7 . . ?
C42 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O14 C41A C42A 110.3(4) . . ?
O14 C41A H41C 109.6 . . ?
C42A C41A H41C 109.6 . . ?
O14 C41A H41D 109.6 . . ?
C42A C41A H41D 109.6 . . ?
H41C C41A H41D 108.1 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C45 O15 C43 116.6(5) . . ?
C45 O15 Na2 110.6(4) . . ?
C43 O15 Na2 127.9(3) . . ?
O15 C43 C44 110.0(4) . . ?
O15 C43 H43A 109.7 . . ?
C44 C43 H43A 109.7 . . ?
O15 C43 H43B 109.7 . . ?
C44 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O15 C45 C46 111.9(4) . . ?
O15 C45 H45A 109.2 . . ?
C46 C45 H45A 109.2 . . ?
O15 C45 H45B 109.2 . . ?
C46 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
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 1.901(3) . ?
Cu1 O11 1.911(3) . ?
Cu1 O12 1.942(3) . ?
Cu1 O12 1.957(3) 2_656 ?
Cu1 Cu1 3.0249(11) 2_656 ?
Cu2 O10 1.894(3) . ?
Cu2 O8 1.913(3) 2_656 ?
Cu2 O9 1.946(3) 2_656 ?
Cu2 O9 1.952(3) . ?
Cu2 Cu2 2.9952(11) 2_656 ?
Si1 O7 1.585(3) . ?
Si1 O1 1.638(3) . ?
Si1 O6 1.664(3) 2_656 ?
Si1 C1A 1.780(9) . ?
Si1 C1 1.888(4) . ?
Si2 O8 1.590(3) . ?
Si2 O1 1.634(4) . ?
Si2 O2 1.653(3) . ?
Si2 C7 1.865(5) . ?
Si3 O9 1.607(3) . ?
Si3 O2 1.630(3) . ?
Si3 O3 1.632(3) . ?
Si3 C13 1.850(5) . ?
Si4 O10 1.589(3) . ?
Si4 O4 1.629(3) . ?
Si4 O3 1.654(3) . ?
Si4 C19 1.833(5) . ?
Si4 C19A 1.907(5) . ?
Si5 O11 1.587(3) . ?
Si5 O4 1.634(3) . ?
Si5 O5 1.661(3) . ?
Si5 C25 1.867(5) . ?
Si6 O12 1.610(3) . ?
Si6 O5 1.633(3) . ?
Si6 O6 1.636(3) . ?
Si6 C31 1.845(5) . ?
Na1 O7 2.362(3) . ?
Na1 O11 2.367(4) . ?
Na1 O14 2.377(4) . ?
Na1 O13 2.396(5) . ?
Na1 O3 2.868(4) . ?
Na1 O2 2.872(4) . ?
Na2 O15 2.226(4) . ?
Na2 O10 2.263(3) . ?
Na2 O8 2.341(3) 2_656 ?
Na2 O6 2.473(3) . ?
Na2 O5 2.623(4) . ?
C1 C2 1.394(3) . ?
C1 C6 1.398(2) . ?
C2 C3 1.393(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C1A C2A 1.395(3) . ?
C1A C6A 1.395(3) . ?
C2A C3A 1.395(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.395(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.395(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.396(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7 C12 1.381(8) . ?
C7 C8 1.403(7) . ?
C8 C9 1.383(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.403(6) . ?
C13 C14 1.405(7) . ?
C14 C15 1.374(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(8) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.394(3) . ?
C19 C24 1.397(3) . ?
C20 C21 1.395(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.396(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C19A C20A 1.395(3) . ?
C19A C24A 1.396(3) . ?
C20A C21A 1.395(3) . ?
C20A H20A 0.9500 . ?
C21A C22A 1.395(3) . ?
C21A H21A 0.9500 . ?
C22A C23A 1.395(3) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.395(3) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25 C30 1.367(8) . ?
C25 C26 1.401(7) . ?
C26 C27 1.396(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.336(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(8) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.408(6) . ?
C31 C32 1.411(6) . ?
C32 C33 1.383(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O13 C37 1.425(5) . ?
O13 C39 1.430(5) . ?
O13 C39A 1.433(5) . ?
C37 C38 1.514(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.523(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C39A C40A 1.525(3) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
O14 C41A 1.420(5) . ?
O14 C41 1.439(5) . ?
O14 H14O 0.9001 . ?
C41 C42 1.521(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41A C42A 1.525(3) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
O15 C45 1.405(4) . ?
O15 C43 1.434(4) . ?
C43 C44 1.521(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.515(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
O14 H14O O1 0.90 2.17 2.932(5) 142 .
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 49.6(3) . . . . ?
O2 Si2 O1 Si1 -72.2(3) . . . . ?
C7 Si2 O1 Si1 173.0(3) . . . . ?
O7 Si1 O1 Si2 53.7(3) . . . . ?
O6 Si1 O1 Si2 -68.8(3) 2_656 . . . ?
C1A Si1 O1 Si2 174.2(3) . . . . ?
C1 Si1 O1 Si2 178.9(2) . . . . ?
O9 Si3 O2 Si2 -37.9(3) . . . . ?
O3 Si3 O2 Si2 -156.4(2) . . . . ?
C13 Si3 O2 Si2 84.8(3) . . . . ?
O9 Si3 O2 Na1 94.77(16) . . . . ?
O3 Si3 O2 Na1 -23.73(17) . . . . ?
C13 Si3 O2 Na1 -142.57(16) . . . . ?
O8 Si2 O2 Si3 14.0(3) . . . . ?
O1 Si2 O2 Si3 136.6(3) . . . . ?
C7 Si2 O2 Si3 -111.7(3) . . . . ?
O8 Si2 O2 Na1 -111.36(18) . . . . ?
O1 Si2 O2 Na1 11.22(19) . . . . ?
C7 Si2 O2 Na1 123.0(2) . . . . ?
O9 Si3 O3 Si4 34.0(3) . . . . ?
O2 Si3 O3 Si4 151.2(2) . . . . ?
C13 Si3 O3 Si4 -89.2(3) . . . . ?
O9 Si3 O3 Na1 -93.43(16) . . . . ?
O2 Si3 O3 Na1 23.77(17) . . . . ?
C13 Si3 O3 Na1 143.38(15) . . . . ?
O10 Si4 O3 Si3 -14.1(3) . . . . ?
O4 Si4 O3 Si3 -136.6(2) . . . . ?
C19 Si4 O3 Si3 112.2(3) . . . . ?
C19A Si4 O3 Si3 104.3(3) . . . . ?
O10 Si4 O3 Na1 106.61(18) . . . . ?
O4 Si4 O3 Na1 -15.84(18) . . . . ?
C19 Si4 O3 Na1 -127.0(2) . . . . ?
C19A Si4 O3 Na1 -135.0(2) . . . . ?
O10 Si4 O4 Si5 -42.6(3) . . . . ?
O3 Si4 O4 Si5 79.1(3) . . . . ?
C19 Si4 O4 Si5 -165.9(3) . . . . ?
C19A Si4 O4 Si5 -157.9(2) . . . . ?
O11 Si5 O4 Si4 -56.5(3) . . . . ?
O5 Si5 O4 Si4 64.6(3) . . . . ?
C25 Si5 O4 Si4 179.8(3) . . . . ?
O12 Si6 O5 Si5 36.3(3) . . . . ?
O6 Si6 O5 Si5 153.5(2) . . . . ?
C31 Si6 O5 Si5 -87.6(3) . . . . ?
O12 Si6 O5 Na2 -95.88(15) . . . . ?
O6 Si6 O5 Na2 21.37(15) . . . . ?
C31 Si6 O5 Na2 140.25(16) . . . . ?
O11 Si5 O5 Si6 -13.5(3) . . . . ?
O4 Si5 O5 Si6 -136.6(2) . . . . ?
C25 Si5 O5 Si6 110.5(3) . . . . ?
O11 Si5 O5 Na2 107.70(19) . . . . ?
O4 Si5 O5 Na2 -15.43(19) . . . . ?
C25 Si5 O5 Na2 -128.33(19) . . . . ?
O12 Si6 O6 Si1 -42.1(3) . . . 2_656 ?
O5 Si6 O6 Si1 -159.5(2) . . . 2_656 ?
C31 Si6 O6 Si1 81.1(3) . . . 2_656 ?
O12 Si6 O6 Na2 94.51(15) . . . . ?
O5 Si6 O6 Na2 -22.94(16) . . . . ?
C31 Si6 O6 Na2 -142.30(15) . . . . ?
O1 Si1 O7 Cu1 -107.0(3) . . . . ?
O6 Si1 O7 Cu1 12.3(3) 2_656 . . . ?
C1A Si1 O7 Cu1 136.1(3) . . . . ?
C1 Si1 O7 Cu1 132.5(2) . . . . ?
O1 Si1 O7 Na1 28.7(2) . . . . ?
O6 Si1 O7 Na1 148.03(18) 2_656 . . . ?
C1A Si1 O7 Na1 -88.2(3) . . . . ?
C1 Si1 O7 Na1 -91.8(2) . . . . ?
O1 Si2 O8 Cu2 -102.8(3) . . . 2_656 ?
O2 Si2 O8 Cu2 16.1(3) . . . 2_656 ?
C7 Si2 O8 Cu2 139.2(3) . . . 2_656 ?
O1 Si2 O8 Na2 20.8(2) . . . 2_656 ?
O2 Si2 O8 Na2 139.58(18) . . . 2_656 ?
C7 Si2 O8 Na2 -97.3(2) . . . 2_656 ?
O2 Si3 O9 Cu2 38.9(3) . . . 2_656 ?
O3 Si3 O9 Cu2 154.0(2) . . . 2_656 ?
C13 Si3 O9 Cu2 -83.7(3) . . . 2_656 ?
O2 Si3 O9 Cu2 -154.9(2) . . . . ?
O3 Si3 O9 Cu2 -39.7(3) . . . . ?
C13 Si3 O9 Cu2 82.6(3) . . . . ?
O4 Si4 O10 Cu2 113.2(3) . . . . ?
O3 Si4 O10 Cu2 -5.7(3) . . . . ?
C19 Si4 O10 Cu2 -129.4(2) . . . . ?
C19A Si4 O10 Cu2 -129.5(3) . . . . ?
O4 Si4 O10 Na2 -30.3(2) . . . . ?
O3 Si4 O10 Na2 -149.17(19) . . . . ?
C19 Si4 O10 Na2 87.1(2) . . . . ?
C19A Si4 O10 Na2 87.0(2) . . . . ?
O8 Cu2 O10 Si4 -178.2(3) 2_656 . . . ?
O9 Cu2 O10 Si4 2.1(3) . . . . ?
O8 Cu2 O10 Na2 -28.47(14) 2_656 . . . ?
O9 Cu2 O10 Na2 151.87(14) . . . . ?
O4 Si5 O11 Cu1 102.6(3) . . . . ?
O5 Si5 O11 Cu1 -16.8(4) . . . . ?
C25 Si5 O11 Cu1 -138.2(3) . . . . ?
O4 Si5 O11 Na1 -27.9(2) . . . . ?
O5 Si5 O11 Na1 -147.38(18) . . . . ?
C25 Si5 O11 Na1 91.3(3) . . . . ?
O5 Si6 O12 Cu1 -35.1(3) . . . . ?
O6 Si6 O12 Cu1 -148.6(2) . . . . ?
C31 Si6 O12 Cu1 88.7(3) . . . . ?
O5 Si6 O12 Cu1 153.2(2) . . . 2_656 ?
O6 Si6 O12 Cu1 39.7(3) . . . 2_656 ?
C31 Si6 O12 Cu1 -83.0(3) . . . 2_656 ?
O7 Si1 C1 C2 -9.0(2) . . . . ?
O1 Si1 C1 C2 -133.7(2) . . . . ?
O6 Si1 C1 C2 114.2(2) 2_656 . . . ?
O7 Si1 C1 C6 171.0(2) . . . . ?
O1 Si1 C1 C6 46.2(2) . . . . ?
O6 Si1 C1 C6 -65.9(2) 2_656 . . . ?
O7 Si1 C1A C2A -25.0(5) . . . . ?
O1 Si1 C1A C2A -147.2(5) . . . . ?
O6 Si1 C1A C2A 99.2(5) 2_656 . . . ?
O7 Si1 C1A C6A 155.0(5) . . . . ?
O1 Si1 C1A C6A 32.8(5) . . . . ?
O6 Si1 C1A C6A -80.8(5) 2_656 . . . ?
O8 Si2 C7 C12 -42.3(5) . . . . ?
O1 Si2 C7 C12 -165.1(4) . . . . ?
O2 Si2 C7 C12 82.0(4) . . . . ?
O8 Si2 C7 C8 140.4(4) . . . . ?
O1 Si2 C7 C8 17.7(4) . . . . ?
O2 Si2 C7 C8 -95.2(4) . . . . ?
C12 C7 C8 C9 -1.1(8) . . . . ?
Si2 C7 C8 C9 176.3(4) . . . . ?
C7 C8 C9 C10 2.1(9) . . . . ?
C8 C9 C10 C11 -1.1(9) . . . . ?
C9 C10 C11 C12 -0.9(9) . . . . ?
C8 C7 C12 C11 -0.8(8) . . . . ?
Si2 C7 C12 C11 -178.2(4) . . . . ?
C10 C11 C12 C7 1.8(9) . . . . ?
O9 Si3 C13 C18 -134.6(3) . . . . ?
O2 Si3 C13 C18 104.2(4) . . . . ?
O3 Si3 C13 C18 -11.9(4) . . . . ?
O9 Si3 C13 C14 44.3(4) . . . . ?
O2 Si3 C13 C14 -76.8(4) . . . . ?
O3 Si3 C13 C14 167.1(3) . . . . ?
C18 C13 C14 C15 -2.0(7) . . . . ?
Si3 C13 C14 C15 178.9(4) . . . . ?
C13 C14 C15 C16 0.6(8) . . . . ?
C14 C15 C16 C17 1.6(8) . . . . ?
C15 C16 C17 C18 -2.3(7) . . . . ?
C16 C17 C18 C13 0.8(7) . . . . ?
C14 C13 C18 C17 1.3(6) . . . . ?
Si3 C13 C18 C17 -179.7(4) . . . . ?
O10 Si4 C19 C20 8.3(3) . . . . ?
O4 Si4 C19 C20 130.7(3) . . . . ?
O3 Si4 C19 C20 -116.4(3) . . . . ?
O10 Si4 C19 C24 -171.7(3) . . . . ?
O4 Si4 C19 C24 -49.3(3) . . . . ?
O3 Si4 C19 C24 63.6(3) . . . . ?
O11 Si5 C25 C30 48.7(5) . . . . ?
O4 Si5 C25 C30 172.4(4) . . . . ?
O5 Si5 C25 C30 -73.4(4) . . . . ?
O11 Si5 C25 C26 -135.9(5) . . . . ?
O4 Si5 C25 C26 -12.2(5) . . . . ?
O5 Si5 C25 C26 101.9(5) . . . . ?
C30 C25 C26 C27 -1.2(9) . . . . ?
Si5 C25 C26 C27 -176.8(6) . . . . ?
C25 C26 C27 C28 -0.1(12) . . . . ?
C26 C27 C28 C29 0.4(12) . . . . ?
C27 C28 C29 C30 0.6(11) . . . . ?
C26 C25 C30 C29 2.2(8) . . . . ?
Si5 C25 C30 C29 177.8(4) . . . . ?
C28 C29 C30 C25 -1.9(9) . . . . ?
O12 Si6 C31 C36 -41.0(4) . . . . ?
O5 Si6 C31 C36 82.0(4) . . . . ?
O6 Si6 C31 C36 -163.2(3) . . . . ?
O12 Si6 C31 C32 139.3(3) . . . . ?
O5 Si6 C31 C32 -97.6(4) . . . . ?
O6 Si6 C31 C32 17.1(4) . . . . ?
C36 C31 C32 C33 -1.8(7) . . . . ?
Si6 C31 C32 C33 177.9(4) . . . . ?
C31 C32 C33 C34 0.5(8) . . . . ?
C32 C33 C34 C35 0.6(8) . . . . ?
C33 C34 C35 C36 -0.3(8) . . . . ?
C34 C35 C36 C31 -1.1(7) . . . . ?
C32 C31 C36 C35 2.1(6) . . . . ?
Si6 C31 C36 C35 -177.6(4) . . . . ?
C39 O13 C37 C38 168.1(8) . . . . ?
C39A O13 C37 C38 -168.3(9) . . . . ?
Na1 O13 C37 C38 -10.2(9) . . . . ?
C37 O13 C39 C40 -177.4(9) . . . . ?
C39A O13 C39 C40 46(2) . . . . ?
Na1 O13 C39 C40 0.7(14) . . . . ?
C37 O13 C39A C40A -91(2) . . . . ?
C39 O13 C39A C40A -37.0(17) . . . . ?
Na1 O13 C39A C40A 109(2) . . . . ?
C41A O14 C41 C42 52.3(11) . . . . ?
Na1 O14 C41 C42 174.3(7) . . . . ?
C41 O14 C41A C42A -38.9(10) . . . . ?
Na1 O14 C41A C42A -129.0(9) . . . . ?
C45 O15 C43 C44 -176.2(6) . . . . ?
Na2 O15 C43 C44 30.9(9) . . . . ?
C43 O15 C45 C46 -75.9(8) . . . . ?
Na2 O15 C45 C46 81.5(6) . . . . ?
