# Supplementary Information (SI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2355320'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C88 H108 Cu4 Li4 O32 Si12, C84 H100 Cu4 Li4 O32 Si12'
_chemical_formula_sum            'C172 H208 Cu8 Li8 O64 Si24'
_chemical_formula_weight         4537.48

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'
Li Li 0.0008 0.0003 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   27.2908(4)
_cell_length_b                   12.83961(18)
_cell_length_c                   28.6407(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.7195(14)
_cell_angle_gamma                90
_cell_volume                     10001.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19684
_cell_measurement_theta_min      3.086
_cell_measurement_theta_max      78.351

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             4688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    3.002
_shelx_estimated_absorpt_T_min   0.679
_shelx_estimated_absorpt_T_max   0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_T_max  1.000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91303
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_av_R_equivalents  0.1148
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.150
_diffrn_reflns_theta_max         80.180
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             20960
_reflns_number_gt                14820
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0706P)²+25.5P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20960
_refine_ls_number_parameters     1250
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1780
_refine_ls_wR_factor_gt          0.1544
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.30308(2) 0.76502(5) 0.74075(2) 0.01595(15) Uani 1 1 d . . . . .
Cu2 Cu 0.23623(2) 0.48087(5) 0.69824(2) 0.01652(15) Uani 1 1 d . . . . .
Si1 Si 0.37941(5) 0.74577(9) 0.83163(4) 0.0163(2) Uani 1 1 d . . . . .
Si2 Si 0.27742(5) 0.80560(9) 0.84561(4) 0.0156(2) Uani 1 1 d . . . . .
Si3 Si 0.17750(5) 0.73829(9) 0.86763(4) 0.0161(2) Uani 1 1 d . . . . .
Si4 Si 0.17398(5) 0.50173(9) 0.86627(4) 0.0164(2) Uani 1 1 d . . . . .
Si5 Si 0.15141(5) 0.44081(9) 0.76731(4) 0.0162(2) Uani 1 1 d . . . . .
Si6 Si 0.12005(5) 0.50977(9) 0.66982(4) 0.0162(2) Uani 1 1 d . . . . .
O1 O 0.33142(12) 0.7599(2) 0.86258(11) 0.0180(6) Uani 1 1 d . . . . .
O2 O 0.23727(13) 0.7563(2) 0.87922(11) 0.0188(7) Uani 1 1 d . . . . .
O3 O 0.16621(12) 0.6208(2) 0.88474(11) 0.0195(7) Uani 1 1 d . . . . .
O4 O 0.13815(12) 0.4900(2) 0.81716(11) 0.0178(6) Uani 1 1 d . . . . .
O5 O 0.11242(12) 0.4888(2) 0.72603(11) 0.0180(6) Uani 1 1 d . . . . .
O6 O 0.10032(12) 0.6275(3) 0.65871(11) 0.0198(7) Uani 1 1 d . . . . .
O7 O 0.36504(12) 0.7671(3) 0.77747(11) 0.0194(7) Uani 1 1 d . . . . .
O8 O 0.26187(12) 0.7697(3) 0.79280(11) 0.0203(7) Uani 1 1 d . . . . .
O9 O 0.16170(11) 0.7598(3) 0.81387(11) 0.0181(7) Uani 1 1 d . . . . .
O10 O 0.22974(12) 0.4762(3) 0.85768(11) 0.0198(7) Uani 1 1 d . . . . .
O11 O 0.20614(12) 0.4759(3) 0.75740(11) 0.0210(7) Uani 1 1 d . . . . .
O12 O 0.17583(12) 0.4897(2) 0.65992(11) 0.0187(7) Uani 1 1 d . . . . .
C1 C 0.42795(18) 0.8404(4) 0.85438(17) 0.0199(9) Uani 1 1 d . . . . .
C2 C 0.4447(2) 0.9160(4) 0.82461(19) 0.0296(12) Uani 1 1 d . . . . .
H2 H 0.4324 0.9169 0.7926 0.036 Uiso 1 1 calc R U . . .
C3 C 0.4790(2) 0.9899(4) 0.8408(2) 0.0366(14) Uani 1 1 d . . . . .
H3 H 0.4902 1.0399 0.8196 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4971(2) 0.9919(4) 0.8870(2) 0.0308(12) Uani 1 1 d . . . . .
H4 H 0.5206 1.0427 0.8981 0.037 Uiso 1 1 calc R U . . .
C5 C 0.4801(2) 0.9177(5) 0.9173(2) 0.0324(13) Uani 1 1 d . . . . .
H5 H 0.4921 0.9176 0.9494 0.039 Uiso 1 1 calc R U . . .
C6 C 0.4461(2) 0.8444(5) 0.90095(19) 0.0317(12) Uani 1 1 d . . . . .
H6 H 0.4348 0.7950 0.9223 0.038 Uiso 1 1 calc R U . . .
C7 C 0.27888(19) 0.9499(4) 0.85302(16) 0.0215(10) Uani 1 1 d . . . . .
C8 C 0.3135(2) 0.9965(4) 0.88487(18) 0.0263(11) Uani 1 1 d . . . . .
H8 H 0.3380 0.9548 0.9014 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3127(2) 1.1037(4) 0.8928(2) 0.0286(11) Uani 1 1 d . . . . .
H9 H 0.3364 1.1345 0.9147 0.034 Uiso 1 1 calc R U . . .
C10 C 0.2775(2) 1.1656(4) 0.8686(2) 0.0297(12) Uani 1 1 d . . . . .
H10 H 0.2769 1.2385 0.8742 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2437(2) 1.1212(4) 0.8366(2) 0.0311(12) Uani 1 1 d . . . . .
H11 H 0.2199 1.1639 0.8198 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2437(2) 1.0146(4) 0.82838(19) 0.0262(11) Uani 1 1 d . . . . .
H12 H 0.2200 0.9850 0.8061 0.031 Uiso 1 1 calc R U . . .
C13 C 0.14425(17) 0.8294(4) 0.90478(16) 0.0174(9) Uani 1 1 d . . . . .
C14 C 0.14023(19) 0.9349(4) 0.89304(17) 0.0228(10) Uani 1 1 d . . . . .
H14 H 0.1534 0.9592 0.8653 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1174(2) 1.0049(4) 0.92115(18) 0.0267(11) Uani 1 1 d . . . . .
H15 H 0.1147 1.0762 0.9124 0.032 Uiso 1 1 calc R U . . .
C16 C 0.09852(19) 0.9710(4) 0.96203(18) 0.0246(11) Uani 1 1 d . . . . .
H16 H 0.0836 1.0192 0.9817 0.030 Uiso 1 1 calc R U . . .
C17 C 0.10148(19) 0.8662(4) 0.97413(18) 0.0235(10) Uani 1 1 d . . . . .
H17 H 0.0881 0.8422 1.0018 0.028 Uiso 1 1 calc R U . . .
C18 C 0.12409(18) 0.7967(4) 0.94560(16) 0.0198(9) Uani 1 1 d . . . . .
H18 H 0.1259 0.7252 0.9540 0.024 Uiso 1 1 calc R U . . .
C19 C 0.15008(18) 0.4148(4) 0.91124(16) 0.0189(9) Uani 1 1 d . . . . .
C20 C 0.1044(2) 0.4340(4) 0.9281(2) 0.0322(12) Uani 1 1 d . . . . .
H20 H 0.0855 0.4918 0.9164 0.039 Uiso 1 1 calc R U . . .
C21 C 0.0861(3) 0.3702(5) 0.9617(2) 0.0416(15) Uani 1 1 d . . . . .
H21 H 0.0547 0.3841 0.9724 0.050 Uiso 1 1 calc R U . . .
C22 C 0.1133(2) 0.2866(4) 0.9796(2) 0.0358(14) Uani 1 1 d . . . . .
H22 H 0.1010 0.2440 1.0032 0.043 Uiso 1 1 calc R U . . .
C23 C 0.1583(2) 0.2648(4) 0.9632(2) 0.0364(13) Uani 1 1 d . . . . .
H23 H 0.1771 0.2072 0.9754 0.044 Uiso 1 1 calc R U . . .
C24 C 0.1762(2) 0.3279(4) 0.92875(19) 0.0266(11) Uani 1 1 d . . . . .
H24 H 0.2068 0.3114 0.9170 0.032 Uiso 1 1 calc R U . . .
C25 C 0.14302(18) 0.2970(3) 0.76973(17) 0.0198(10) Uani 1 1 d . . . . .
C26 C 0.11586(18) 0.2514(4) 0.80333(17) 0.0207(10) Uani 1 1 d . . . . .
H26 H 0.1030 0.2938 0.8266 0.025 Uiso 1 1 calc R U . . .
C27 C 0.1074(2) 0.1449(4) 0.80326(19) 0.0272(11) Uani 1 1 d . . . . .
H27 H 0.0891 0.1150 0.8268 0.033 Uiso 1 1 calc R U . . .
C28 C 0.1251(2) 0.0818(4) 0.7694(2) 0.0296(12) Uani 1 1 d . . . . .
H28 H 0.1184 0.0092 0.7692 0.036 Uiso 1 1 calc R U . . .
C29 C 0.1528(2) 0.1247(4) 0.73563(19) 0.0313(12) Uani 1 1 d . . . . .
H29 H 0.1655 0.0817 0.7125 0.038 Uiso 1 1 calc R U . . .
C30 C 0.1617(2) 0.2317(4) 0.73606(19) 0.0278(11) Uani 1 1 d . . . . .
H30 H 0.1808 0.2610 0.7131 0.033 Uiso 1 1 calc R U . . .
C31 C 0.07999(18) 0.4202(4) 0.63166(16) 0.0198(9) Uani 1 1 d . . . . .
C32 C 0.0380(2) 0.4544(4) 0.60486(18) 0.0258(11) Uani 1 1 d . . . . .
H32 H 0.0280 0.5251 0.6066 0.031 Uiso 1 1 calc R U . . .
C33 C 0.0105(2) 0.3856(5) 0.5755(2) 0.0326(13) Uani 1 1 d . . . . .
H33 H -0.0178 0.4102 0.5572 0.039 Uiso 1 1 calc R U . . .
C34 C 0.0238(2) 0.2824(5) 0.5728(2) 0.0323(13) Uani 1 1 d . . . . .
H34 H 0.0048 0.2356 0.5530 0.039 Uiso 1 1 calc R U . . .
C35 C 0.0653(2) 0.2479(4) 0.5991(2) 0.0323(12) Uani 1 1 d . . . . .
H35 H 0.0748 0.1769 0.5975 0.039 Uiso 1 1 calc R U . . .
C36 C 0.0931(2) 0.3159(4) 0.6278(2) 0.0270(11) Uani 1 1 d . . . . .
H36 H 0.1218 0.2909 0.6453 0.032 Uiso 1 1 calc R U . . .
Cu3 Cu 0.75959(2) 0.23325(5) 0.80218(2) 0.01608(15) Uani 1 1 d . . . . .
Cu4 Cu 0.80465(2) 0.53882(5) 0.74604(2) 0.01582(15) Uani 1 1 d . . . . .
Si7 Si 0.66361(5) 0.25996(9) 0.85853(4) 0.0166(2) Uani 1 1 d . . . . .
Si8 Si 0.64930(5) 0.19215(9) 0.75937(4) 0.0155(2) Uani 1 1 d . . . . .
Si9 Si 0.62727(5) 0.26920(9) 0.66191(4) 0.0162(2) Uani 1 1 d . . . . .
Si10 Si 0.62887(5) 0.50958(9) 0.65810(4) 0.0165(2) Uani 1 1 d . . . . .
Si11 Si 0.73279(5) 0.57154(9) 0.65239(4) 0.0152(2) Uani 1 1 d . . . . .
Si12 Si 0.83511(5) 0.50008(9) 0.64112(4) 0.0169(2) Uani 1 1 d . . . . .
O13 O 0.63150(12) 0.2374(2) 0.80840(11) 0.0187(7) Uani 1 1 d . . . . .
O14 O 0.61499(12) 0.2460(2) 0.71668(11) 0.0172(6) Uani 1 1 d . . . . .
O15 O 0.61131(12) 0.3891(2) 0.65091(11) 0.0186(7) Uani 1 1 d . . . . .
O16 O 0.68036(13) 0.5239(2) 0.63232(11) 0.0194(7) Uani 1 1 d . . . . .
O17 O 0.77625(12) 0.5180(2) 0.62381(11) 0.0189(7) Uani 1 1 d . . . . .
O18 O 0.84768(13) 0.3805(2) 0.62748(11) 0.0204(7) Uani 1 1 d . . . . .
O19 O 0.72029(13) 0.2364(3) 0.85463(11) 0.0203(7) Uani 1 1 d . . . . .
O20 O 0.70547(12) 0.2246(3) 0.75411(11) 0.0208(7) Uani 1 1 d . . . . .
O21 O 0.68345(12) 0.2443(2) 0.65460(11) 0.0185(7) Uani 1 1 d . . . . .
O22 O 0.63676(12) 0.5444(2) 0.71190(12) 0.0192(7) Uani 1 1 d . . . . .
O23 O 0.74289(12) 0.5438(3) 0.70698(12) 0.0207(7) Uani 1 1 d . . . . .
O24 O 0.84522(12) 0.5288(2) 0.69484(12) 0.0197(7) Uani 1 1 d . . . . .
C37 C 0.63976(18) 0.1747(4) 0.90419(16) 0.0185(9) Uani 1 1 d . . . . .
C38 C 0.6537(2) 0.0691(4) 0.90636(19) 0.0282(11) Uani 1 1 d . . . . .
H38 H 0.6740 0.0424 0.8838 0.034 Uiso 1 1 calc R U . . .
C39 C 0.6385(2) 0.0031(4) 0.9406(2) 0.0368(14) Uani 1 1 d . . . . .
H39 H 0.6482 -0.0679 0.9413 0.044 Uiso 1 1 calc R U . . .
C40 C 0.6091(2) 0.0411(5) 0.9739(2) 0.0341(13) Uani 1 1 d . . . . .
H40 H 0.5993 -0.0034 0.9980 0.041 Uiso 1 1 calc R U . . .
C41 C 0.5941(2) 0.1434(4) 0.97195(19) 0.0289(11) Uani 1 1 d . . . . .
H41 H 0.5735 0.1692 0.9946 0.035 Uiso 1 1 calc R U . . .
C42 C 0.60864(19) 0.2096(4) 0.93720(17) 0.0232(10) Uani 1 1 d . . . . .
H42 H 0.5973 0.2796 0.9359 0.028 Uiso 1 1 calc R U . . .
C43 C 0.63946(18) 0.0489(4) 0.75803(17) 0.0196(9) Uani 1 1 d . . . . .
C44 C 0.60898(19) 0.0005(4) 0.78856(17) 0.0231(10) Uani 1 1 d . . . . .
H44 H 0.5937 0.0411 0.8110 0.028 Uiso 1 1 calc R U . . .
C45 C 0.6007(2) -0.1069(4) 0.7865(2) 0.0277(11) Uani 1 1 d . . . . .
H45 H 0.5800 -0.1391 0.8073 0.033 Uiso 1 1 calc R U . . .
C46 C 0.6229(2) -0.1662(4) 0.7537(2) 0.0304(12) Uani 1 1 d . . . . .
H46 H 0.6173 -0.2392 0.7522 0.037 Uiso 1 1 calc R U . . .
C47 C 0.6528(2) -0.1209(4) 0.7233(2) 0.0276(11) Uani 1 1 d . . . . .
H47 H 0.6676 -0.1622 0.7008 0.033 Uiso 1 1 calc R U . . .
C48 C 0.6615(2) -0.0139(4) 0.72559(18) 0.0251(11) Uani 1 1 d . . . . .
H48 H 0.6828 0.0170 0.7048 0.030 Uiso 1 1 calc R U . . .
C49 C 0.58655(18) 0.1843(4) 0.62217(16) 0.0193(9) Uani 1 1 d . . . . .
C50 C 0.60435(19) 0.0868(4) 0.60932(17) 0.0211(10) Uani 1 1 d . . . . .
H50 H 0.6370 0.0671 0.6197 0.025 Uiso 1 1 calc R U . . .
C51 C 0.57522(19) 0.0190(4) 0.58183(17) 0.0236(10) Uani 1 1 d . . . . .
H51 H 0.5878 -0.0469 0.5737 0.028 Uiso 1 1 calc R U . . .
C52 C 0.5275(2) 0.0469(4) 0.56600(18) 0.0280(12) Uani 1 1 d . . . . .
H52 H 0.5074 0.0000 0.5473 0.034 Uiso 1 1 calc R U . . .
C53 C 0.5096(2) 0.1441(4) 0.57769(19) 0.0279(11) Uani 1 1 d . . . . .
H53 H 0.4773 0.1644 0.5665 0.033 Uiso 1 1 calc R U . . .
C54 C 0.53883(19) 0.2111(4) 0.60571(18) 0.0225(10) Uani 1 1 d . . . . .
H54 H 0.5260 0.2768 0.6139 0.027 Uiso 1 1 calc R U . . .
C55 C 0.58073(19) 0.5880(4) 0.62386(18) 0.0230(10) Uani 1 1 d . . . . .
C56 C 0.5486(2) 0.5430(4) 0.58861(19) 0.0292(11) Uani 1 1 d . . . . .
H56 H 0.5511 0.4706 0.5824 0.035 Uiso 1 1 calc R U . . .
C57 C 0.5135(2) 0.6017(5) 0.5628(2) 0.0381(14) Uani 1 1 d . . . . .
H57 H 0.4916 0.5692 0.5397 0.046 Uiso 1 1 calc R U . . .
C58 C 0.5103(2) 0.7085(6) 0.5707(2) 0.0428(17) Uani 1 1 d . . . . .
H58 H 0.4866 0.7493 0.5527 0.051 Uiso 1 1 calc R U . . .
C59 C 0.5414(2) 0.7538(5) 0.6043(2) 0.0394(15) Uani 1 1 d . . . . .
H59 H 0.5390 0.8265 0.6099 0.047 Uiso 1 1 calc R U . . .
C60 C 0.5768(2) 0.6952(4) 0.6306(2) 0.0288(11) Uani 1 1 d . . . . .
H60 H 0.5985 0.7287 0.6535 0.035 Uiso 1 1 calc R U . . .
C61 C 0.73287(19) 0.7147(4) 0.64159(17) 0.0225(10) Uani 1 1 d . . . . .
C62 C 0.70177(19) 0.7585(4) 0.60542(18) 0.0235(10) Uani 1 1 d . . . . .
H62 H 0.6798 0.7153 0.5867 0.028 Uiso 1 1 calc R U . . .
C63 C 0.7029(2) 0.8656(4) 0.5967(2) 0.0285(11) Uani 1 1 d . . . . .
H63 H 0.6825 0.8947 0.5716 0.034 Uiso 1 1 calc R U . . .
C64 C 0.7340(2) 0.9295(4) 0.6249(2) 0.0295(12) Uani 1 1 d . . . . .
H64 H 0.7343 1.0025 0.6195 0.035 Uiso 1 1 calc R U . . .
C65 C 0.7644(2) 0.8871(4) 0.6606(2) 0.0300(12) Uani 1 1 d . . . . .
H65 H 0.7859 0.9308 0.6796 0.036 Uiso 1 1 calc R U . . .
C66 C 0.7638(2) 0.7811(4) 0.66883(18) 0.0246(11) Uani 1 1 d . . . . .
H66 H 0.7850 0.7528 0.6936 0.029 Uiso 1 1 calc R U . . .
C67 C 0.87413(18) 0.5835(4) 0.60576(17) 0.0202(10) Uani 1 1 d . . . . .
C68 C 0.8956(2) 0.5445(4) 0.56663(18) 0.0247(10) Uani 1 1 d . . . . .
H68 H 0.8891 0.4745 0.5572 0.030 Uiso 1 1 calc R U . . .
C69 C 0.9260(2) 0.6052(4) 0.5411(2) 0.0329(12) Uani 1 1 d . . . . .
H69 H 0.9397 0.5774 0.5144 0.039 Uiso 1 1 calc R U . . .
C70 C 0.9361(2) 0.7065(5) 0.5551(2) 0.0394(14) Uani 1 1 d . . . . .
H70 H 0.9565 0.7488 0.5376 0.047 Uiso 1 1 calc R U . . .
C71 C 0.9165(3) 0.7465(4) 0.5945(2) 0.0425(15) Uani 1 1 d . . . . .
H71 H 0.9245 0.8153 0.6047 0.051 Uiso 1 1 calc R U . . .
C72 C 0.8852(2) 0.6860(4) 0.6189(2) 0.0366(14) Uani 1 1 d . . . . .
H72 H 0.8710 0.7150 0.6452 0.044 Uiso 1 1 calc R U . . .
Li1 Li 0.4014(3) 0.7577(7) 0.7235(3) 0.0207(16) Uani 1 1 d . . . . .
Li2 Li 0.2090(3) 0.4864(7) 0.6033(3) 0.0212(17) Uani 1 1 d . . . . .
Li3 Li 0.7782(3) 0.2481(6) 0.8991(3) 0.0216(17) Uani 1 1 d . . . . .
Li4 Li 0.9051(3) 0.5311(6) 0.7362(3) 0.0198(16) Uani 1 1 d . . . . .
O25 O 0.44865(14) 0.6358(3) 0.72910(13) 0.0279(8) Uani 1 1 d . . . . .
H25O H 0.4349 0.5825 0.7437 0.042 Uiso 1 1 d R U . . .
C73 C 0.4614(2) 0.6016(5) 0.6824(2) 0.0345(13) Uani 1 1 d . . . . .
H73A H 0.4872 0.6480 0.6718 0.041 Uiso 1 1 calc R U . . .
H73B H 0.4321 0.6083 0.6599 0.041 Uiso 1 1 calc R U . . .
C74 C 0.4794(2) 0.4911(5) 0.6821(2) 0.0377(13) Uani 1 1 d . . . . .
H74A H 0.4851 0.4710 0.6500 0.056 Uiso 1 1 calc R U . . .
H74B H 0.4546 0.4451 0.6939 0.056 Uiso 1 1 calc R U . . .
H74C H 0.5102 0.4853 0.7020 0.056 Uiso 1 1 calc R U . . .
O26 O 0.44210(13) 0.8629(3) 0.69730(13) 0.0264(8) Uani 1 1 d . . . . .
H26O H 0.4325 0.8834 0.6679 0.040 Uiso 1 1 d R U . . .
C75 C 0.4940(2) 0.8800(4) 0.7078(2) 0.0304(12) Uani 1 1 d . . . . .
H75A H 0.5125 0.8285 0.6905 0.036 Uiso 1 1 calc R U . . .
H75B H 0.5023 0.8683 0.7417 0.036 Uiso 1 1 calc R U . . .
C76 C 0.5100(2) 0.9874(4) 0.6954(2) 0.0328(12) Uani 1 1 d . . . . .
H76A H 0.5001 1.0011 0.6623 0.049 Uiso 1 1 calc R U . . .
H76B H 0.5458 0.9927 0.7008 0.049 Uiso 1 1 calc R U . . .
H76C H 0.4946 1.0385 0.7149 0.049 Uiso 1 1 calc R U . . .
O27 O 0.21374(13) 0.6042(3) 0.56213(12) 0.0232(7) Uani 1 1 d . . . . .
H27O H 0.2392 0.6487 0.5663 0.035 Uiso 1 1 d R U . . .
C77 C 0.1765(2) 0.6529(4) 0.53085(18) 0.0266(11) Uani 1 1 d . . . . .
H77A H 0.1834 0.6395 0.4980 0.032 Uiso 1 1 calc R U . . .
H77B H 0.1771 0.7292 0.5360 0.032 Uiso 1 1 calc R U . . .
C78 C 0.1269(2) 0.6114(4) 0.53901(18) 0.0258(11) Uani 1 1 d . . . . .
H78A H 0.1022 0.6434 0.5167 0.039 Uiso 1 1 calc R U . . .
H78B H 0.1193 0.6278 0.5711 0.039 Uiso 1 1 calc R U . . .
H78C H 0.1265 0.5357 0.5346 0.039 Uiso 1 1 calc R U . . .
O28 O 0.18755(14) 0.3722(3) 0.56001(13) 0.0257(8) Uani 1 1 d . . . . .
H28O H 0.1563 0.3491 0.5573 0.039 Uiso 1 1 d R U . . .
C79 C 0.2042(2) 0.3677(5) 0.51368(19) 0.0342(13) Uani 1 1 d . . . . .
H79A H 0.2389 0.3912 0.5150 0.041 Uiso 1 1 calc R U . . .
H79B H 0.1844 0.4163 0.4930 0.041 Uiso 1 1 calc R U . . .
C80 C 0.2007(3) 0.2605(6) 0.4928(3) 0.0556(19) Uani 1 1 d . . . . .
H80A H 0.2143 0.2610 0.4622 0.083 Uiso 1 1 calc R U . . .
H80B H 0.1661 0.2390 0.4890 0.083 Uiso 1 1 calc R U . . .
H80C H 0.2193 0.2115 0.5137 0.083 Uiso 1 1 calc R U . . .
O29 O 0.76730(14) 0.3683(3) 0.93865(12) 0.0258(8) Uani 1 1 d . . . . .
H29O H 0.7463 0.4157 0.9253 0.039 Uiso 1 1 d R U . . .
C81 C 0.8002(2) 0.4139(5) 0.9749(2) 0.0399(15) Uani 1 1 d . . . . .
H81A H 0.7938 0.3828 1.0055 0.048 Uiso 1 1 calc R U . . .
H81B H 0.7936 0.4896 0.9766 0.048 Uiso 1 1 calc R U . . .
C82 C 0.8522(2) 0.3973(6) 0.9663(2) 0.0425(16) Uani 1 1 d . . . . .
H82A H 0.8587 0.4286 0.9362 0.064 Uiso 1 1 calc R U . . .
H82B H 0.8591 0.3224 0.9656 0.064 Uiso 1 1 calc R U . . .
H82C H 0.8734 0.4299 0.9915 0.064 Uiso 1 1 calc R U . . .
O30 O 0.79275(14) 0.1412(3) 0.94826(12) 0.0250(8) Uani 1 1 d . . . . .
H30O H 0.8201 0.1077 0.9596 0.037 Uiso 1 1 d R U . . .
C83 C 0.7606(2) 0.1376(5) 0.98590(19) 0.0304(12) Uani 1 1 d . . . . .
H83A H 0.7270 0.1585 0.9738 0.037 Uiso 1 1 calc R U . . .
H83B H 0.7723 0.1879 1.0105 0.037 Uiso 1 1 calc R U . . .
C84 C 0.7589(2) 0.0304(5) 1.0069(2) 0.0413(15) Uani 1 1 d . . . . .
H84A H 0.7489 -0.0201 0.9823 0.062 Uiso 1 1 calc R U . . .
H84B H 0.7353 0.0295 1.0308 0.062 Uiso 1 1 calc R U . . .
H84C H 0.7916 0.0119 1.0213 0.062 Uiso 1 1 calc R U . . .
O31 O 0.94094(15) 0.4028(3) 0.73809(17) 0.0395(10) Uani 1 1 d . . . . .
H31O H 0.9326 0.3448 0.7532 0.059 Uiso 1 1 d R U . . .
C85 C 0.9734(2) 0.3678(5) 0.7053(2) 0.0353(13) Uani 1 1 d . . . . .
H85A H 0.9988 0.4216 0.7018 0.042 Uiso 1 1 calc R U . . .
H85B H 0.9548 0.3586 0.6744 0.042 Uiso 1 1 calc R U . . .
C86 C 0.9983(2) 0.2659(5) 0.7198(3) 0.0450(16) Uani 1 1 d . . . . .
H86A H 1.0151 0.2733 0.7511 0.067 Uiso 1 1 calc R U . . .
H86B H 1.0222 0.2478 0.6974 0.067 Uiso 1 1 calc R U . . .
H86C H 0.9735 0.2107 0.7201 0.067 Uiso 1 1 calc R U . . .
O32 O 0.95601(14) 0.6328(3) 0.72032(14) 0.0293(8) Uani 1 1 d . . . . .
H32A H 0.9576 0.6365 0.6891 0.044 Uiso 1 1 d R U . . .
H32B H 0.9868 0.6123 0.7297 0.044 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O9 1.904(3) 2_556 ?
Cu1 O7 1.917(3) . ?
Cu1 O8 1.941(3) . ?
Cu1 O8 1.946(3) 2_556 ?
Cu2 O12 1.907(3) . ?
Cu2 O10 1.917(3) 2_556 ?
Cu2 O11 1.940(3) 2_556 ?
Cu2 O11 1.944(3) . ?
Si1 O7 1.592(3) . ?
Si1 O6 1.632(3) 2_556 ?
Si1 O1 1.651(4) . ?
Si1 C1 1.874(5) . ?
Si2 O8 1.605(3) . ?
Si2 O1 1.623(3) . ?
Si2 O2 1.644(4) . ?
Si2 C7 1.865(5) . ?
Si3 O9 1.589(3) . ?
Si3 O3 1.623(3) . ?
Si3 O2 1.654(4) . ?
Si3 C13 1.866(5) . ?
Si4 O10 1.595(4) . ?
Si4 O3 1.637(3) . ?
Si4 O4 1.653(3) . ?
Si4 C19 1.863(5) . ?
Si5 O11 1.608(4) . ?
Si5 O4 1.629(3) . ?
Si5 O5 1.644(3) . ?
Si5 C25 1.862(5) . ?
Si6 O12 1.592(4) . ?
Si6 O6 1.627(3) . ?
Si6 O5 1.662(3) . ?
Si6 C31 1.875(5) . ?
O7 Li1 1.910(9) . ?
O12 Li2 1.920(9) . ?
C1 C6 1.385(7) . ?
C1 C2 1.394(7) . ?
C2 C3 1.385(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(8) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.394(7) . ?
C7 C12 1.413(7) . ?
C8 C9 1.396(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.371(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.397(7) . ?
C13 C14 1.398(7) . ?
C14 C15 1.388(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.395(7) . ?
C19 C20 1.396(7) . ?
C20 C21 1.386(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.380(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.397(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.391(7) . ?
C25 C30 1.405(7) . ?
C26 C27 1.387(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.393(7) . ?
C31 C32 1.398(7) . ?
C32 C33 1.395(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.382(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
Cu3 O21 1.911(3) 2_656 ?
Cu3 O19 1.917(3) . ?
Cu3 O20 1.938(3) . ?
Cu3 O20 1.943(3) 2_656 ?
Cu4 O24 1.913(3) . ?
Cu4 O22 1.922(3) 2_656 ?
Cu4 O23 1.946(3) 2_656 ?
Cu4 O23 1.946(3) . ?
Si7 O19 1.589(4) . ?
Si7 O18 1.634(3) 2_656 ?
Si7 O13 1.645(3) . ?
Si7 C37 1.863(5) . ?
Si8 O20 1.607(4) . ?
Si8 O13 1.630(3) . ?
Si8 O14 1.631(3) . ?
Si8 C43 1.859(5) . ?
Si9 O21 1.597(4) . ?
Si9 O15 1.624(3) . ?
Si9 O14 1.658(3) . ?
Si9 C49 1.874(5) . ?
Si10 O22 1.602(3) . ?
Si10 O15 1.627(3) . ?
Si10 O16 1.651(4) . ?
Si10 C55 1.868(5) . ?
Si11 O23 1.605(3) . ?
Si11 O16 1.618(4) . ?
Si11 O17 1.646(4) . ?
Si11 C61 1.864(5) . ?
Si12 O24 1.584(3) . ?
Si12 O18 1.628(3) . ?
Si12 O17 1.658(4) . ?
Si12 C67 1.867(5) . ?
O19 Li3 1.954(9) . ?
O24 Li4 1.937(9) . ?
C37 C42 1.396(7) . ?
C37 C38 1.408(7) . ?
C38 C39 1.385(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.377(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.391(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.401(7) . ?
C43 C48 1.403(7) . ?
C44 C45 1.398(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.371(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(7) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.391(7) . ?
C49 C50 1.402(7) . ?
C50 C51 1.381(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.392(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(7) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.395(7) . ?
C55 C56 1.406(7) . ?
C56 C57 1.385(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.393(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.361(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.396(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.393(7) . ?
C61 C62 1.402(7) . ?
C62 C63 1.398(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.390(8) . ?
C63 H63 0.9500 . ?
C64 C65 1.375(8) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(7) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.395(7) . ?
C67 C68 1.399(7) . ?
C68 C69 1.389(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.382(8) . ?
C69 H69 0.9500 . ?
C70 C71 1.387(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.386(8) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
Li1 O26 1.937(9) . ?
Li1 O9 1.951(8) 2_556 ?
Li1 O25 2.025(9) . ?
Li2 O27 1.930(9) . ?
Li2 O10 1.938(9) 2_556 ?
Li2 O28 1.977(9) . ?
Li3 O21 1.931(9) 2_656 ?
Li3 O29 1.951(9) . ?
Li3 O30 1.982(8) . ?
Li4 O31 1.916(9) . ?
Li4 O22 1.954(9) 2_656 ?
Li4 O32 1.987(9) . ?
O25 C73 1.477(7) . ?
O25 H25O 0.8999 . ?
C73 C74 1.500(8) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
O26 C75 1.440(7) . ?
O26 H26O 0.9009 . ?
C75 C76 1.498(7) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
O27 C77 1.442(6) . ?
O27 H27O 0.8998 . ?
C77 C78 1.491(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O28 C79 1.439(7) . ?
O28 H28O 0.8999 . ?
C79 C80 1.500(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
O29 C81 1.440(7) . ?
O29 H29O 0.9000 . ?
C81 C82 1.478(10) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
O30 C83 1.446(7) . ?
O30 H30O 0.9000 . ?
C83 C84 1.504(8) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
O31 C85 1.417(7) . ?
O31 H31O 0.8996 . ?
C85 C86 1.516(8) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
O32 H32A 0.8999 . ?
O32 H32B 0.8998 . ?

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
O9 Cu1 O7 88.23(14) 2_556 . ?
O9 Cu1 O8 174.94(14) 2_556 . ?
O7 Cu1 O8 96.83(14) . . ?
O9 Cu1 O8 95.53(14) 2_556 2_556 ?
O7 Cu1 O8 175.51(15) . 2_556 ?
O8 Cu1 O8 79.43(15) . 2_556 ?
O12 Cu2 O10 88.64(14) . 2_556 ?
O12 Cu2 O11 174.11(14) . 2_556 ?
O10 Cu2 O11 97.10(14) 2_556 2_556 ?
O12 Cu2 O11 95.54(14) . . ?
O10 Cu2 O11 174.61(15) 2_556 . ?
O11 Cu2 O11 78.81(16) 2_556 . ?
O7 Si1 O6 112.24(18) . 2_556 ?
O7 Si1 O1 111.18(18) . . ?
O6 Si1 O1 106.51(18) 2_556 . ?
O7 Si1 C1 109.7(2) . . ?
O6 Si1 C1 108.9(2) 2_556 . ?
O1 Si1 C1 108.13(19) . . ?
O8 Si2 O1 109.99(18) . . ?
O8 Si2 O2 107.71(18) . . ?
O1 Si2 O2 108.56(17) . . ?
O8 Si2 C7 113.2(2) . . ?
O1 Si2 C7 108.3(2) . . ?
O2 Si2 C7 109.0(2) . . ?
O9 Si3 O3 114.27(18) . . ?
O9 Si3 O2 110.79(18) . . ?
O3 Si3 O2 106.14(17) . . ?
O9 Si3 C13 109.74(19) . . ?
O3 Si3 C13 107.3(2) . . ?
O2 Si3 C13 108.40(19) . . ?
O10 Si4 O3 113.08(18) . . ?
O10 Si4 O4 110.81(18) . . ?
O3 Si4 O4 106.05(17) . . ?
O10 Si4 C19 112.1(2) . . ?
O3 Si4 C19 105.9(2) . . ?
O4 Si4 C19 108.52(19) . . ?
O11 Si5 O4 108.81(18) . . ?
O11 Si5 O5 108.88(18) . . ?
O4 Si5 O5 107.92(17) . . ?
O11 Si5 C25 113.8(2) . . ?
O4 Si5 C25 108.4(2) . . ?
O5 Si5 C25 108.91(19) . . ?
O12 Si6 O6 114.94(18) . . ?
O12 Si6 O5 110.12(17) . . ?
O6 Si6 O5 105.90(18) . . ?
O12 Si6 C31 108.5(2) . . ?
O6 Si6 C31 106.8(2) . . ?
O5 Si6 C31 110.59(19) . . ?
Si2 O1 Si1 128.3(2) . . ?
Si2 O2 Si3 129.1(2) . . ?
Si3 O3 Si4 137.5(2) . . ?
Si5 O4 Si4 128.5(2) . . ?
Si5 O5 Si6 129.2(2) . . ?
Si6 O6 Si1 136.8(2) . 2_556 ?
Si1 O7 Li1 132.5(3) . . ?
Si1 O7 Cu1 131.9(2) . . ?
Li1 O7 Cu1 92.8(3) . . ?
Si2 O8 Cu1 127.5(2) . . ?
Si2 O8 Cu1 129.3(2) . 2_556 ?
Cu1 O8 Cu1 100.46(15) . 2_556 ?
Si3 O9 Cu1 133.4(2) . 2_556 ?
Si3 O9 Li1 133.3(3) . 2_556 ?
Cu1 O9 Li1 91.9(3) 2_556 2_556 ?
Si4 O10 Cu2 131.0(2) . 2_556 ?
Si4 O10 Li2 133.3(3) . 2_556 ?
Cu2 O10 Li2 91.4(3) 2_556 2_556 ?
Si5 O11 Cu2 127.48(19) . 2_556 ?
Si5 O11 Cu2 128.92(19) . . ?
Cu2 O11 Cu2 101.07(16) 2_556 . ?
Si6 O12 Cu2 134.5(2) . . ?
Si6 O12 Li2 132.6(3) . . ?
Cu2 O12 Li2 92.3(3) . . ?
C6 C1 C2 117.0(5) . . ?
C6 C1 Si1 123.1(4) . . ?
C2 C1 Si1 119.8(4) . . ?
C3 C2 C1 121.3(5) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C4 C3 C2 121.0(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 118.3(5) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 122.1(5) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
C8 C7 C12 118.2(5) . . ?
C8 C7 Si2 120.5(4) . . ?
C12 C7 Si2 121.3(4) . . ?
C7 C8 C9 120.7(5) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 119.7(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.9(5) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 120.3(5) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C18 C13 C14 117.6(4) . . ?
C18 C13 Si3 122.2(4) . . ?
C14 C13 Si3 120.2(4) . . ?
C15 C14 C13 121.2(5) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.7(5) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 119.7(5) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C13 121.6(4) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C24 C19 C20 117.5(5) . . ?
C24 C19 Si4 122.0(4) . . ?
C20 C19 Si4 120.5(4) . . ?
C21 C20 C19 121.3(5) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C22 C21 C20 120.3(6) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 119.8(5) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 119.8(5) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 121.3(5) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C30 117.9(4) . . ?
C26 C25 Si5 121.1(4) . . ?
C30 C25 Si5 120.9(4) . . ?
C27 C26 C25 120.8(5) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.9(5) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 119.3(5) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C25 121.4(5) . . ?
C29 C30 H30 119.3 . . ?
C25 C30 H30 119.3 . . ?
C36 C31 C32 117.6(5) . . ?
C36 C31 Si6 119.6(4) . . ?
C32 C31 Si6 122.7(4) . . ?
C33 C32 C31 120.6(5) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.7(5) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 119.1(5) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C34 C35 C36 120.6(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 121.4(5) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
O21 Cu3 O19 88.20(14) 2_656 . ?
O21 Cu3 O20 175.08(14) 2_656 . ?
O19 Cu3 O20 96.61(14) . . ?
O21 Cu3 O20 96.49(14) 2_656 2_656 ?
O19 Cu3 O20 175.00(14) . 2_656 ?
O20 Cu3 O20 78.73(15) . 2_656 ?
O24 Cu4 O22 88.79(15) . 2_656 ?
O24 Cu4 O23 173.36(15) . 2_656 ?
O22 Cu4 O23 97.64(14) 2_656 2_656 ?
O24 Cu4 O23 95.17(14) . . ?
O22 Cu4 O23 174.54(15) 2_656 . ?
O23 Cu4 O23 78.54(16) 2_656 . ?
O19 Si7 O18 113.67(18) . 2_656 ?
O19 Si7 O13 110.91(18) . . ?
O18 Si7 O13 106.45(17) 2_656 . ?
O19 Si7 C37 109.6(2) . . ?
O18 Si7 C37 107.5(2) 2_656 . ?
O13 Si7 C37 108.50(19) . . ?
O20 Si8 O13 110.02(18) . . ?
O20 Si8 O14 108.24(18) . . ?
O13 Si8 O14 107.53(18) . . ?
O20 Si8 C43 113.1(2) . . ?
O13 Si8 C43 108.5(2) . . ?
O14 Si8 C43 109.34(19) . . ?
O21 Si9 O15 114.18(18) . . ?
O21 Si9 O14 111.06(17) . . ?
O15 Si9 O14 106.37(17) . . ?
O21 Si9 C49 109.4(2) . . ?
O15 Si9 C49 107.31(19) . . ?
O14 Si9 C49 108.32(19) . . ?
O22 Si10 O15 113.69(18) . . ?
O22 Si10 O16 110.32(18) . . ?
O15 Si10 O16 107.56(18) . . ?
O22 Si10 C55 112.8(2) . . ?
O15 Si10 C55 105.0(2) . . ?
O16 Si10 C55 107.0(2) . . ?
O23 Si11 O16 109.77(18) . . ?
O23 Si11 O17 108.59(18) . . ?
O16 Si11 O17 108.53(18) . . ?
O23 Si11 C61 112.2(2) . . ?
O16 Si11 C61 109.1(2) . . ?
O17 Si11 C61 108.6(2) . . ?
O24 Si12 O18 115.44(18) . . ?
O24 Si12 O17 110.20(18) . . ?
O18 Si12 O17 106.10(18) . . ?
O24 Si12 C67 109.4(2) . . ?
O18 Si12 C67 105.7(2) . . ?
O17 Si12 C67 109.88(19) . . ?
Si8 O13 Si7 129.8(2) . . ?
Si8 O14 Si9 129.6(2) . . ?
Si9 O15 Si10 143.6(2) . . ?
Si11 O16 Si10 130.1(2) . . ?
Si11 O17 Si12 129.0(2) . . ?
Si12 O18 Si7 141.9(2) . 2_656 ?
Si7 O19 Cu3 132.1(2) . . ?
Si7 O19 Li3 132.9(3) . . ?
Cu3 O19 Li3 92.2(3) . . ?
Si8 O20 Cu3 128.7(2) . . ?
Si8 O20 Cu3 129.01(19) . 2_656 ?
Cu3 O20 Cu3 100.89(15) . 2_656 ?
Si9 O21 Cu3 132.0(2) . 2_656 ?
Si9 O21 Li3 133.5(3) . 2_656 ?
Cu3 O21 Li3 93.0(3) 2_656 2_656 ?
Si10 O22 Cu4 129.2(2) . 2_656 ?
Si10 O22 Li4 131.8(3) . 2_656 ?
Cu4 O22 Li4 91.6(3) 2_656 2_656 ?
Si11 O23 Cu4 127.6(2) . 2_656 ?
Si11 O23 Cu4 129.7(2) . . ?
Cu4 O23 Cu4 101.34(15) 2_656 . ?
Si12 O24 Cu4 134.0(2) . . ?
Si12 O24 Li4 131.9(3) . . ?
Cu4 O24 Li4 92.4(3) . . ?
C42 C37 C38 117.1(5) . . ?
C42 C37 Si7 123.6(4) . . ?
C38 C37 Si7 119.2(4) . . ?
C39 C38 C37 121.6(5) . . ?
C39 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C40 C39 C38 119.8(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C41 C40 C39 119.7(5) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 120.7(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C37 121.0(5) . . ?
C41 C42 H42 119.5 . . ?
C37 C42 H42 119.5 . . ?
C44 C43 C48 117.9(5) . . ?
C44 C43 Si8 121.2(4) . . ?
C48 C43 Si8 120.8(4) . . ?
C45 C44 C43 120.9(5) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C46 C45 C44 119.5(5) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C47 C46 C45 120.9(5) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 119.7(5) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C43 121.1(5) . . ?
C47 C48 H48 119.5 . . ?
C43 C48 H48 119.5 . . ?
C54 C49 C50 117.8(4) . . ?
C54 C49 Si9 123.6(4) . . ?
C50 C49 Si9 118.5(4) . . ?
C51 C50 C49 121.1(5) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C52 120.2(5) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
C51 C52 C53 119.5(5) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C54 C53 C52 119.9(5) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C49 121.5(5) . . ?
C53 C54 H54 119.3 . . ?
C49 C54 H54 119.3 . . ?
C60 C55 C56 117.1(5) . . ?
C60 C55 Si10 121.2(4) . . ?
C56 C55 Si10 121.7(4) . . ?
C57 C56 C55 121.5(5) . . ?
C57 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C56 C57 C58 119.9(6) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 119.5(5) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C58 C59 C60 121.0(6) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 H59 119.5 . . ?
C55 C60 C59 121.0(6) . . ?
C55 C60 H60 119.5 . . ?
C59 C60 H60 119.5 . . ?
C66 C61 C62 118.1(4) . . ?
C66 C61 Si11 121.3(4) . . ?
C62 C61 Si11 120.7(4) . . ?
C63 C62 C61 120.4(5) . . ?
C63 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
C64 C63 C62 119.9(5) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 120.0(5) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.2(5) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C65 C66 C61 121.4(5) . . ?
C65 C66 H66 119.3 . . ?
C61 C66 H66 119.3 . . ?
C72 C67 C68 117.3(5) . . ?
C72 C67 Si12 121.0(4) . . ?
C68 C67 Si12 121.6(4) . . ?
C69 C68 C67 121.8(5) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C70 C69 C68 119.3(5) . . ?
C70 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
C69 C70 C71 120.3(5) . . ?
C69 C70 H70 119.9 . . ?
C71 C70 H70 119.9 . . ?
C72 C71 C70 119.9(5) . . ?
C72 C71 H71 120.1 . . ?
C70 C71 H71 120.1 . . ?
C71 C72 C67 121.4(5) . . ?
C71 C72 H72 119.3 . . ?
C67 C72 H72 119.3 . . ?
O7 Li1 O26 128.4(5) . . ?
O7 Li1 O9 87.0(4) . 2_556 ?
O26 Li1 O9 106.6(4) . 2_556 ?
O7 Li1 O25 110.7(4) . . ?
O26 Li1 O25 100.9(4) . . ?
O9 Li1 O25 125.6(4) 2_556 . ?
O12 Li2 O27 124.0(5) . . ?
O12 Li2 O10 87.7(4) . 2_556 ?
O27 Li2 O10 107.9(4) . 2_556 ?
O12 Li2 O28 114.2(4) . . ?
O27 Li2 O28 103.2(4) . . ?
O10 Li2 O28 120.6(4) 2_556 . ?
O21 Li3 O29 126.9(5) 2_656 . ?
O21 Li3 O19 86.6(3) 2_656 . ?
O29 Li3 O19 106.5(4) . . ?
O21 Li3 O30 117.3(4) 2_656 . ?
O29 Li3 O30 99.6(4) . . ?
O19 Li3 O30 120.9(5) . . ?
O31 Li4 O24 114.0(4) . . ?
O31 Li4 O22 112.5(4) . 2_656 ?
O24 Li4 O22 87.2(4) . 2_656 ?
O31 Li4 O32 101.9(4) . . ?
O24 Li4 O32 116.2(4) . . ?
O22 Li4 O32 125.5(4) 2_656 . ?
C73 O25 Li1 110.7(4) . . ?
C73 O25 H25O 109.4 . . ?
Li1 O25 H25O 109.8 . . ?
O25 C73 C74 112.9(5) . . ?
O25 C73 H73A 109.0 . . ?
C74 C73 H73A 109.0 . . ?
O25 C73 H73B 109.0 . . ?
C74 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 O26 Li1 127.6(4) . . ?
C75 O26 H26O 110.9 . . ?
Li1 O26 H26O 115.7 . . ?
O26 C75 C76 113.0(4) . . ?
O26 C75 H75A 109.0 . . ?
C76 C75 H75A 109.0 . . ?
O26 C75 H75B 109.0 . . ?
C76 C75 H75B 109.0 . . ?
H75A C75 H75B 107.8 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C77 O27 Li2 129.8(4) . . ?
C77 O27 H27O 107.7 . . ?
Li2 O27 H27O 120.5 . . ?
O27 C77 C78 110.5(4) . . ?
O27 C77 H77A 109.5 . . ?
C78 C77 H77A 109.5 . . ?
O27 C77 H77B 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C79 O28 Li2 120.6(4) . . ?
C79 O28 H28O 106.0 . . ?
Li2 O28 H28O 121.9 . . ?
O28 C79 C80 112.9(5) . . ?
O28 C79 H79A 109.0 . . ?
C80 C79 H79A 109.0 . . ?
O28 C79 H79B 109.0 . . ?
C80 C79 H79B 109.0 . . ?
H79A C79 H79B 107.8 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 O29 Li3 128.6(4) . . ?
C81 O29 H29O 111.7 . . ?
Li3 O29 H29O 114.3 . . ?
O29 C81 C82 111.8(5) . . ?
O29 C81 H81A 109.3 . . ?
C82 C81 H81A 109.3 . . ?
O29 C81 H81B 109.3 . . ?
C82 C81 H81B 109.3 . . ?
H81A C81 H81B 107.9 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C83 O30 Li3 117.0(4) . . ?
C83 O30 H30O 104.6 . . ?
Li3 O30 H30O 134.4 . . ?
O30 C83 C84 111.6(5) . . ?
O30 C83 H83A 109.3 . . ?
C84 C83 H83A 109.3 . . ?
O30 C83 H83B 109.3 . . ?
C84 C83 H83B 109.3 . . ?
H83A C83 H83B 108.0 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C85 O31 Li4 126.9(5) . . ?
C85 O31 H31O 104.7 . . ?
Li4 O31 H31O 125.2 . . ?
O31 C85 C86 112.4(5) . . ?
O31 C85 H85A 109.1 . . ?
C86 C85 H85A 109.1 . . ?
O31 C85 H85B 109.1 . . ?
C86 C85 H85B 109.1 . . ?
H85A C85 H85B 107.8 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Li4 O32 H32A 110.8 . . ?
Li4 O32 H32B 113.2 . . ?
H32A O32 H32B 101.0 . . ?

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(3) . . . . ?
O2 Si2 O1 Si1 154.5(2) . . . . ?
C7 Si2 O1 Si1 -87.3(3) . . . . ?
O7 Si1 O1 Si2 -8.8(3) . . . . ?
O6 Si1 O1 Si2 -131.4(2) 2_556 . . . ?
C1 Si1 O1 Si2 111.7(3) . . . . ?
O8 Si2 O2 Si3 -35.6(3) . . . . ?
O1 Si2 O2 Si3 -154.7(2) . . . . ?
C7 Si2 O2 Si3 87.5(3) . . . . ?
O9 Si3 O2 Si2 8.8(3) . . . . ?
O3 Si3 O2 Si2 133.3(2) . . . . ?
C13 Si3 O2 Si2 -111.7(3) . . . . ?
O9 Si3 O3 Si4 46.8(4) . . . . ?
O2 Si3 O3 Si4 -75.6(3) . . . . ?
C13 Si3 O3 Si4 168.7(3) . . . . ?
O10 Si4 O3 Si3 55.5(4) . . . . ?
O4 Si4 O3 Si3 -66.1(4) . . . . ?
C19 Si4 O3 Si3 178.7(3) . . . . ?
O11 Si5 O4 Si4 -39.8(3) . . . . ?
O5 Si5 O4 Si4 -157.8(2) . . . . ?
C25 Si5 O4 Si4 84.5(3) . . . . ?
O10 Si4 O4 Si5 10.4(3) . . . . ?
O3 Si4 O4 Si5 133.5(2) . . . . ?
C19 Si4 O4 Si5 -113.1(3) . . . . ?
O11 Si5 O5 Si6 33.3(3) . . . . ?
O4 Si5 O5 Si6 151.2(2) . . . . ?
C25 Si5 O5 Si6 -91.4(3) . . . . ?
O12 Si6 O5 Si5 -7.3(3) . . . . ?
O6 Si6 O5 Si5 -132.1(2) . . . . ?
C31 Si6 O5 Si5 112.6(3) . . . . ?
O12 Si6 O6 Si1 -44.6(4) . . . 2_556 ?
O5 Si6 O6 Si1 77.2(4) . . . 2_556 ?
C31 Si6 O6 Si1 -164.9(3) . . . 2_556 ?
O6 Si1 O7 Li1 -57.3(5) 2_556 . . . ?
O1 Si1 O7 Li1 -176.5(4) . . . . ?
C1 Si1 O7 Li1 63.9(5) . . . . ?
O6 Si1 O7 Cu1 98.2(3) 2_556 . . . ?
O1 Si1 O7 Cu1 -21.0(3) . . . . ?
C1 Si1 O7 Cu1 -140.5(3) . . . . ?
O1 Si2 O8 Cu1 -41.5(3) . . . . ?
O2 Si2 O8 Cu1 -159.7(2) . . . . ?
C7 Si2 O8 Cu1 79.8(3) . . . . ?
O1 Si2 O8 Cu1 161.1(2) . . . 2_556 ?
O2 Si2 O8 Cu1 42.9(3) . . . 2_556 ?
C7 Si2 O8 Cu1 -77.6(3) . . . 2_556 ?
O3 Si3 O9 Cu1 -100.4(3) . . . 2_556 ?
O2 Si3 O9 Cu1 19.4(3) . . . 2_556 ?
C13 Si3 O9 Cu1 139.1(3) . . . 2_556 ?
O3 Si3 O9 Li1 62.1(5) . . . 2_556 ?
O2 Si3 O9 Li1 -178.0(4) . . . 2_556 ?
C13 Si3 O9 Li1 -58.4(5) . . . 2_556 ?
O3 Si4 O10 Cu2 -95.6(3) . . . 2_556 ?
O4 Si4 O10 Cu2 23.3(3) . . . 2_556 ?
C19 Si4 O10 Cu2 144.7(3) . . . 2_556 ?
O3 Si4 O10 Li2 54.4(5) . . . 2_556 ?
O4 Si4 O10 Li2 173.3(4) . . . 2_556 ?
C19 Si4 O10 Li2 -65.3(5) . . . 2_556 ?
O4 Si5 O11 Cu2 42.2(3) . . . 2_556 ?
O5 Si5 O11 Cu2 159.6(2) . . . 2_556 ?
C25 Si5 O11 Cu2 -78.7(3) . . . 2_556 ?
O4 Si5 O11 Cu2 -159.3(2) . . . . ?
O5 Si5 O11 Cu2 -41.9(3) . . . . ?
C25 Si5 O11 Cu2 79.7(3) . . . . ?
O6 Si6 O12 Cu2 101.4(3) . . . . ?
O5 Si6 O12 Cu2 -18.0(3) . . . . ?
C31 Si6 O12 Cu2 -139.2(3) . . . . ?
O6 Si6 O12 Li2 -67.2(5) . . . . ?
O5 Si6 O12 Li2 173.4(4) . . . . ?
C31 Si6 O12 Li2 52.2(5) . . . . ?
O7 Si1 C1 C6 176.7(4) . . . . ?
O6 Si1 C1 C6 -60.1(5) 2_556 . . . ?
O1 Si1 C1 C6 55.3(5) . . . . ?
O7 Si1 C1 C2 1.5(5) . . . . ?
O6 Si1 C1 C2 124.7(4) 2_556 . . . ?
O1 Si1 C1 C2 -119.9(4) . . . . ?
C6 C1 C2 C3 1.7(9) . . . . ?
Si1 C1 C2 C3 177.2(5) . . . . ?
C1 C2 C3 C4 -1.0(10) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
C3 C4 C5 C6 0.1(9) . . . . ?
C4 C5 C6 C1 0.7(10) . . . . ?
C2 C1 C6 C5 -1.6(9) . . . . ?
Si1 C1 C6 C5 -176.9(5) . . . . ?
O8 Si2 C7 C8 -145.5(4) . . . . ?
O1 Si2 C7 C8 -23.3(5) . . . . ?
O2 Si2 C7 C8 94.7(4) . . . . ?
O8 Si2 C7 C12 37.5(5) . . . . ?
O1 Si2 C7 C12 159.8(4) . . . . ?
O2 Si2 C7 C12 -82.3(4) . . . . ?
C12 C7 C8 C9 1.2(8) . . . . ?
Si2 C7 C8 C9 -175.8(4) . . . . ?
C7 C8 C9 C10 -0.5(8) . . . . ?
C8 C9 C10 C11 -0.5(9) . . . . ?
C9 C10 C11 C12 0.8(9) . . . . ?
C10 C11 C12 C7 0.0(9) . . . . ?
C8 C7 C12 C11 -1.0(8) . . . . ?
Si2 C7 C12 C11 176.0(4) . . . . ?
O9 Si3 C13 C18 137.7(4) . . . . ?
O3 Si3 C13 C18 13.0(4) . . . . ?
O2 Si3 C13 C18 -101.2(4) . . . . ?
O9 Si3 C13 C14 -44.5(4) . . . . ?
O3 Si3 C13 C14 -169.1(4) . . . . ?
O2 Si3 C13 C14 76.7(4) . . . . ?
C18 C13 C14 C15 0.5(7) . . . . ?
Si3 C13 C14 C15 -177.4(4) . . . . ?
C13 C14 C15 C16 0.7(8) . . . . ?
C14 C15 C16 C17 -1.6(8) . . . . ?
C15 C16 C17 C18 1.2(8) . . . . ?
C16 C17 C18 C13 0.2(8) . . . . ?
C14 C13 C18 C17 -1.0(7) . . . . ?
Si3 C13 C18 C17 176.9(4) . . . . ?
O10 Si4 C19 C24 -9.7(5) . . . . ?
O3 Si4 C19 C24 -133.5(4) . . . . ?
O4 Si4 C19 C24 113.0(4) . . . . ?
O10 Si4 C19 C20 171.3(4) . . . . ?
O3 Si4 C19 C20 47.5(5) . . . . ?
O4 Si4 C19 C20 -66.0(5) . . . . ?
C24 C19 C20 C21 1.1(9) . . . . ?
Si4 C19 C20 C21 -179.8(5) . . . . ?
C19 C20 C21 C22 0.9(10) . . . . ?
C20 C21 C22 C23 -1.6(10) . . . . ?
C21 C22 C23 C24 0.3(9) . . . . ?
C20 C19 C24 C23 -2.4(8) . . . . ?
Si4 C19 C24 C23 178.5(4) . . . . ?
C22 C23 C24 C19 1.8(9) . . . . ?
O11 Si5 C25 C26 138.6(4) . . . . ?
O4 Si5 C25 C26 17.4(5) . . . . ?
O5 Si5 C25 C26 -99.8(4) . . . . ?
O11 Si5 C25 C30 -44.9(5) . . . . ?
O4 Si5 C25 C30 -166.1(4) . . . . ?
O5 Si5 C25 C30 76.7(4) . . . . ?
C30 C25 C26 C27 -0.4(7) . . . . ?
Si5 C25 C26 C27 176.2(4) . . . . ?
C25 C26 C27 C28 -0.9(8) . . . . ?
C26 C27 C28 C29 1.5(8) . . . . ?
C27 C28 C29 C30 -0.9(8) . . . . ?
C28 C29 C30 C25 -0.4(8) . . . . ?
C26 C25 C30 C29 1.1(8) . . . . ?
Si5 C25 C30 C29 -175.6(4) . . . . ?
O12 Si6 C31 C36 45.1(5) . . . . ?
O6 Si6 C31 C36 169.4(4) . . . . ?
O5 Si6 C31 C36 -75.8(5) . . . . ?
O12 Si6 C31 C32 -132.1(4) . . . . ?
O6 Si6 C31 C32 -7.7(5) . . . . ?
O5 Si6 C31 C32 107.0(4) . . . . ?
C36 C31 C32 C33 0.1(8) . . . . ?
Si6 C31 C32 C33 177.3(4) . . . . ?
C31 C32 C33 C34 0.8(9) . . . . ?
C32 C33 C34 C35 -0.8(9) . . . . ?
C33 C34 C35 C36 -0.1(9) . . . . ?
C34 C35 C36 C31 0.9(9) . . . . ?
C32 C31 C36 C35 -0.9(8) . . . . ?
Si6 C31 C36 C35 -178.3(4) . . . . ?
O20 Si8 O13 Si7 -29.8(3) . . . . ?
O14 Si8 O13 Si7 -147.5(2) . . . . ?
C43 Si8 O13 Si7 94.3(3) . . . . ?
O19 Si7 O13 Si8 2.8(3) . . . . ?
O18 Si7 O13 Si8 126.9(3) 2_656 . . . ?
C37 Si7 O13 Si8 -117.7(3) . . . . ?
O20 Si8 O14 Si9 34.6(3) . . . . ?
O13 Si8 O14 Si9 153.4(2) . . . . ?
C43 Si8 O14 Si9 -89.0(3) . . . . ?
O21 Si9 O14 Si8 -7.3(3) . . . . ?
O15 Si9 O14 Si8 -132.1(2) . . . . ?
C49 Si9 O14 Si8 112.8(3) . . . . ?
O21 Si9 O15 Si10 -42.5(4) . . . . ?
O14 Si9 O15 Si10 80.3(4) . . . . ?
C49 Si9 O15 Si10 -163.9(4) . . . . ?
O22 Si10 O15 Si9 -61.6(4) . . . . ?
O16 Si10 O15 Si9 60.9(4) . . . . ?
C55 Si10 O15 Si9 174.6(4) . . . . ?
O23 Si11 O16 Si10 34.5(3) . . . . ?
O17 Si11 O16 Si10 153.0(2) . . . . ?
C61 Si11 O16 Si10 -88.9(3) . . . . ?
O22 Si10 O16 Si11 -3.9(3) . . . . ?
O15 Si10 O16 Si11 -128.4(3) . . . . ?
C55 Si10 O16 Si11 119.2(3) . . . . ?
O23 Si11 O17 Si12 -34.5(3) . . . . ?
O16 Si11 O17 Si12 -153.7(2) . . . . ?
C61 Si11 O17 Si12 87.8(3) . . . . ?
O24 Si12 O17 Si11 7.8(3) . . . . ?
O18 Si12 O17 Si11 133.5(2) . . . . ?
C67 Si12 O17 Si11 -112.8(3) . . . . ?
O24 Si12 O18 Si7 53.2(4) . . . 2_656 ?
O17 Si12 O18 Si7 -69.2(4) . . . 2_656 ?
C67 Si12 O18 Si7 174.2(4) . . . 2_656 ?
O18 Si7 O19 Cu3 -96.1(3) 2_656 . . . ?
O13 Si7 O19 Cu3 23.8(3) . . . . ?
C37 Si7 O19 Cu3 143.6(3) . . . . ?
O18 Si7 O19 Li3 58.9(5) 2_656 . . . ?
O13 Si7 O19 Li3 178.8(4) . . . . ?
C37 Si7 O19 Li3 -61.4(5) . . . . ?
O13 Si8 O20 Cu3 37.3(3) . . . . ?
O14 Si8 O20 Cu3 154.6(2) . . . . ?
C43 Si8 O20 Cu3 -84.1(3) . . . . ?
O13 Si8 O20 Cu3 -158.7(2) . . . 2_656 ?
O14 Si8 O20 Cu3 -41.5(3) . . . 2_656 ?
C43 Si8 O20 Cu3 79.8(3) . . . 2_656 ?
O15 Si9 O21 Cu3 99.6(3) . . . 2_656 ?
O14 Si9 O21 Cu3 -20.7(3) . . . 2_656 ?
C49 Si9 O21 Cu3 -140.2(3) . . . 2_656 ?
O15 Si9 O21 Li3 -62.4(4) . . . 2_656 ?
O14 Si9 O21 Li3 177.3(4) . . . 2_656 ?
C49 Si9 O21 Li3 57.8(5) . . . 2_656 ?
O15 Si10 O22 Cu4 90.9(3) . . . 2_656 ?
O16 Si10 O22 Cu4 -30.0(3) . . . 2_656 ?
C55 Si10 O22 Cu4 -149.7(2) . . . 2_656 ?
O15 Si10 O22 Li4 -50.0(4) . . . 2_656 ?
O16 Si10 O22 Li4 -170.9(4) . . . 2_656 ?
C55 Si10 O22 Li4 69.4(4) . . . 2_656 ?
O16 Si11 O23 Cu4 -37.2(3) . . . 2_656 ?
O17 Si11 O23 Cu4 -155.7(2) . . . 2_656 ?
C61 Si11 O23 Cu4 84.3(3) . . . 2_656 ?
O16 Si11 O23 Cu4 158.7(2) . . . . ?
O17 Si11 O23 Cu4 40.2(3) . . . . ?
C61 Si11 O23 Cu4 -79.8(3) . . . . ?
O18 Si12 O24 Cu4 -98.5(3) . . . . ?
O17 Si12 O24 Cu4 21.7(3) . . . . ?
C67 Si12 O24 Cu4 142.6(3) . . . . ?
O18 Si12 O24 Li4 62.6(5) . . . . ?
O17 Si12 O24 Li4 -177.3(4) . . . . ?
C67 Si12 O24 Li4 -56.4(5) . . . . ?
O19 Si7 C37 C42 136.9(4) . . . . ?
O18 Si7 C37 C42 12.9(5) 2_656 . . . ?
O13 Si7 C37 C42 -101.8(4) . . . . ?
O19 Si7 C37 C38 -42.7(4) . . . . ?
O18 Si7 C37 C38 -166.7(4) 2_656 . . . ?
O13 Si7 C37 C38 78.6(4) . . . . ?
C42 C37 C38 C39 -2.0(8) . . . . ?
Si7 C37 C38 C39 177.6(4) . . . . ?
C37 C38 C39 C40 -0.3(9) . . . . ?
C38 C39 C40 C41 1.7(9) . . . . ?
C39 C40 C41 C42 -0.8(9) . . . . ?
C40 C41 C42 C37 -1.6(8) . . . . ?
C38 C37 C42 C41 2.9(7) . . . . ?
Si7 C37 C42 C41 -176.7(4) . . . . ?
O20 Si8 C43 C44 138.6(4) . . . . ?
O13 Si8 C43 C44 16.3(5) . . . . ?
O14 Si8 C43 C44 -100.8(4) . . . . ?
O20 Si8 C43 C48 -42.9(5) . . . . ?
O13 Si8 C43 C48 -165.2(4) . . . . ?
O14 Si8 C43 C48 77.8(4) . . . . ?
C48 C43 C44 C45 -0.4(7) . . . . ?
Si8 C43 C44 C45 178.2(4) . . . . ?
C43 C44 C45 C46 0.0(8) . . . . ?
C44 C45 C46 C47 -0.1(8) . . . . ?
C45 C46 C47 C48 0.7(8) . . . . ?
C46 C47 C48 C43 -1.1(8) . . . . ?
C44 C43 C48 C47 0.9(7) . . . . ?
Si8 C43 C48 C47 -177.6(4) . . . . ?
O21 Si9 C49 C54 -153.6(4) . . . . ?
O15 Si9 C49 C54 -29.2(5) . . . . ?
O14 Si9 C49 C54 85.2(4) . . . . ?
O21 Si9 C49 C50 28.5(4) . . . . ?
O15 Si9 C49 C50 152.8(4) . . . . ?
O14 Si9 C49 C50 -92.7(4) . . . . ?
C54 C49 C50 C51 -1.0(7) . . . . ?
Si9 C49 C50 C51 177.1(4) . . . . ?
C49 C50 C51 C52 0.5(8) . . . . ?
C50 C51 C52 C53 0.6(8) . . . . ?
C51 C52 C53 C54 -1.4(8) . . . . ?
C52 C53 C54 C49 0.9(8) . . . . ?
C50 C49 C54 C53 0.2(8) . . . . ?
Si9 C49 C54 C53 -177.7(4) . . . . ?
O22 Si10 C55 C60 40.1(5) . . . . ?
O15 Si10 C55 C60 164.4(4) . . . . ?
O16 Si10 C55 C60 -81.5(5) . . . . ?
O22 Si10 C55 C56 -143.2(4) . . . . ?
O15 Si10 C55 C56 -18.9(5) . . . . ?
O16 Si10 C55 C56 95.2(4) . . . . ?
C60 C55 C56 C57 -2.1(8) . . . . ?
Si10 C55 C56 C57 -179.0(4) . . . . ?
C55 C56 C57 C58 1.7(9) . . . . ?
C56 C57 C58 C59 -1.0(9) . . . . ?
C57 C58 C59 C60 0.7(9) . . . . ?
C56 C55 C60 C59 1.9(8) . . . . ?
Si10 C55 C60 C59 178.7(4) . . . . ?
C58 C59 C60 C55 -1.2(9) . . . . ?
O23 Si11 C61 C66 34.3(5) . . . . ?
O16 Si11 C61 C66 156.2(4) . . . . ?
O17 Si11 C61 C66 -85.7(4) . . . . ?
O23 Si11 C61 C62 -146.1(4) . . . . ?
O16 Si11 C61 C62 -24.2(5) . . . . ?
O17 Si11 C61 C62 93.9(4) . . . . ?
C66 C61 C62 C63 1.3(8) . . . . ?
Si11 C61 C62 C63 -178.3(4) . . . . ?
C61 C62 C63 C64 -1.8(8) . . . . ?
C62 C63 C64 C65 1.5(9) . . . . ?
C63 C64 C65 C66 -0.6(9) . . . . ?
C64 C65 C66 C61 0.0(9) . . . . ?
C62 C61 C66 C65 -0.4(8) . . . . ?
Si11 C61 C66 C65 179.2(4) . . . . ?
O24 Si12 C67 C72 -34.1(5) . . . . ?
O18 Si12 C67 C72 -159.0(4) . . . . ?
O17 Si12 C67 C72 87.0(5) . . . . ?
O24 Si12 C67 C68 142.4(4) . . . . ?
O18 Si12 C67 C68 17.6(5) . . . . ?
O17 Si12 C67 C68 -96.5(4) . . . . ?
C72 C67 C68 C69 -1.2(8) . . . . ?
Si12 C67 C68 C69 -177.8(4) . . . . ?
C67 C68 C69 C70 1.0(9) . . . . ?
C68 C69 C70 C71 0.8(10) . . . . ?
C69 C70 C71 C72 -2.5(11) . . . . ?
C70 C71 C72 C67 2.4(11) . . . . ?
C68 C67 C72 C71 -0.5(9) . . . . ?
Si12 C67 C72 C71 176.1(5) . . . . ?
Li1 O25 C73 C74 -157.8(5) . . . . ?
Li1 O26 C75 C76 -159.4(5) . . . . ?
Li2 O27 C77 C78 9.9(7) . . . . ?
Li2 O28 C79 C80 158.5(5) . . . . ?
Li3 O29 C81 C82 28.4(8) . . . . ?
Li3 O30 C83 C84 153.2(5) . . . . ?
Li4 O31 C85 C86 175.8(5) . . . . ?

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
O25 H25O O5 0.90 2.01 2.889(5) 164 2_556
O27 H27O O2 0.90 2.14 2.838(5) 133 2_556
O29 H29O O17 0.90 1.99 2.821(5) 154 2_656
O31 H31O O14 0.90 2.05 2.896(5) 155 2_656
O32 H32B O25 0.90 2.06 2.872(5) 149 2_656

_refine_diff_density_max         1.171
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.126

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PLAT420_1                   
;
PROBLEM: D-H Bond Without Acceptor  O26      --H26O     .     Please Check 
RESPONSE: This OH-group forms the intramolecular O-H...pi(Ph) 
hydrogen bond.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 2355321'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H96 Cu4 Na4 O30 Si12, 2(C2 H6 O)'
_chemical_formula_sum            'C88 H108 Cu4 Na4 O32 Si12'
_chemical_formula_weight         2360.99

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   21.04564(12)
_cell_length_b                   19.44883(9)
_cell_length_c                   12.70519(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5200.40(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    78257
_cell_measurement_theta_min      3.063
_cell_measurement_theta_max      77.668

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             2440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    3.069
_shelx_estimated_absorpt_T_min   0.579
_shelx_estimated_absorpt_T_max   0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_T_max  1.000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            138074
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.094
_diffrn_reflns_theta_max         77.943
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11026
_reflns_number_gt                10531
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.810
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.995

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0805P)²+4.7647P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4609 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.034(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         11026
_refine_ls_number_parameters     635
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1192
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.44900(3) 0.44585(3) 0.47286(4) 0.02126(14) Uani 1 1 d . . . . .
Cu2 Cu 0.45024(3) 0.55507(3) 0.16779(5) 0.02154(14) Uani 1 1 d . . . . .
Si1 Si 0.30809(5) 0.49857(6) 0.20214(8) 0.0223(2) Uani 1 1 d . . . . .
Si2 Si 0.30674(5) 0.50397(6) 0.44307(8) 0.0229(2) Uani 1 1 d . . . . .
Si3 Si 0.40573(5) 0.60148(5) 0.51263(8) 0.0210(2) Uani 1 1 d . . . . .
Si4 Si 0.49716(5) 0.70778(6) 0.44044(8) 0.0227(2) Uani 1 1 d . . . . .
Si5 Si 0.50274(5) 0.70880(6) 0.19894(8) 0.0227(2) Uani 1 1 d . . . . .
Si6 Si 0.59451(5) 0.60213(5) 0.13454(8) 0.0214(2) Uani 1 1 d . . . . .
Na1 Na 0.35718(8) 0.34845(9) 0.36065(14) 0.0307(4) Uani 1 1 d . . . . .
Na2 Na 0.34530(9) 0.66856(10) 0.17030(19) 0.0390(4) Uani 1 1 d . . . . .
O1 O 0.28135(15) 0.50439(16) 0.3219(2) 0.0282(6) Uani 1 1 d . . . . .
O2 O 0.33623(14) 0.58102(15) 0.4670(2) 0.0245(6) Uani 1 1 d . . . . .
O3 O 0.42533(14) 0.67664(15) 0.4642(2) 0.0250(6) Uani 1 1 d . . . . .
O4 O 0.49598(15) 0.73541(16) 0.3198(2) 0.0296(6) Uani 1 1 d . . . . .
O5 O 0.57520(14) 0.67567(15) 0.1885(2) 0.0246(6) Uani 1 1 d . . . . .
O6 O 0.33764(14) 0.41978(15) 0.1889(2) 0.0246(6) Uani 1 1 d . . . . .
O7 O 0.36041(14) 0.55461(16) 0.1741(3) 0.0279(6) Uani 1 1 d . . . . .
O8 O 0.35844(14) 0.44598(16) 0.4632(2) 0.0270(6) Uani 1 1 d . . . . .
O9 O 0.45851(14) 0.54549(14) 0.4798(2) 0.0256(6) Uani 1 1 d . . . . .
O10 O 0.55051(14) 0.65199(14) 0.4607(2) 0.0254(6) Uani 1 1 d . . . . .
O11 O 0.45167(15) 0.65326(15) 0.1649(3) 0.0278(6) Uani 1 1 d . . . . .
O12 O 0.54196(14) 0.54475(15) 0.1619(3) 0.0265(6) Uani 1 1 d . . . . .
C1 C 0.2374(2) 0.5134(2) 0.1150(3) 0.0259(8) Uani 1 1 d . . . . .
C2 C 0.2408(2) 0.5026(3) 0.0071(4) 0.0359(10) Uani 1 1 d . . . . .
H2 H 0.2770 0.4801 -0.0214 0.043 Uiso 1 1 calc R U . . .
C3 C 0.1929(3) 0.5237(3) -0.0601(4) 0.0425(12) Uani 1 1 d . . . . .
H3 H 0.1966 0.5160 -0.1337 0.051 Uiso 1 1 calc R U . . .
C4 C 0.1394(2) 0.5563(3) -0.0203(4) 0.0384(10) Uani 1 1 d . . . . .
H4 H 0.1067 0.5715 -0.0662 0.046 Uiso 1 1 calc R U . . .
C5 C 0.1343(3) 0.5662(3) 0.0875(4) 0.0433(12) Uani 1 1 d . . . . .
H5 H 0.0976 0.5879 0.1159 0.052 Uiso 1 1 calc R U . . .
C6 C 0.1830(2) 0.5444(3) 0.1545(4) 0.0367(10) Uani 1 1 d . . . . .
H6 H 0.1788 0.5510 0.2283 0.044 Uiso 1 1 calc R U . . .
C7 C 0.2341(2) 0.4932(2) 0.5255(3) 0.0263(8) Uani 1 1 d . . . . .
C8 C 0.1789(2) 0.5314(3) 0.5043(4) 0.0334(9) Uani 1 1 d . . . . .
H8 H 0.1788 0.5622 0.4463 0.040 Uiso 1 1 calc R U . . .
C9 C 0.1248(2) 0.5255(3) 0.5650(4) 0.0373(11) Uani 1 1 d . . . . .
H9 H 0.0887 0.5532 0.5505 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1235(3) 0.4784(3) 0.6480(4) 0.0413(11) Uani 1 1 d . . . . .
H10 H 0.0862 0.4733 0.6894 0.050 Uiso 1 1 calc R U . . .
C11 C 0.1758(3) 0.4400(3) 0.6693(5) 0.0471(12) Uani 1 1 d . . . . .
H11 H 0.1748 0.4077 0.7253 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2317(2) 0.4476(3) 0.6089(4) 0.0384(10) Uani 1 1 d . . . . .
H12 H 0.2681 0.4209 0.6258 0.046 Uiso 1 1 calc R U . . .
C13 C 0.40067(19) 0.6108(2) 0.6580(3) 0.0247(8) Uani 1 1 d . . . . .
C14 C 0.4556(2) 0.6281(2) 0.7147(4) 0.0312(9) Uani 1 1 d . . . . .
H14 H 0.4945 0.6348 0.6783 0.037 Uiso 1 1 calc R U . . .
C15 C 0.4537(3) 0.6355(3) 0.8237(4) 0.0375(10) Uani 1 1 d . . . . .
H15 H 0.4912 0.6476 0.8609 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3974(3) 0.6253(3) 0.8782(4) 0.0354(10) Uani 1 1 d . . . . .
H16 H 0.3963 0.6301 0.9526 0.043 Uiso 1 1 calc R U . . .
C17 C 0.3423(2) 0.6080(3) 0.8234(4) 0.0361(10) Uani 1 1 d . . . . .
H17 H 0.3036 0.6015 0.8604 0.043 Uiso 1 1 calc R U . . .
C18 C 0.3440(2) 0.6003(2) 0.7149(4) 0.0307(9) Uani 1 1 d . . . . .
H18 H 0.3063 0.5877 0.6783 0.037 Uiso 1 1 calc R U . . .
C19 C 0.5082(2) 0.7857(2) 0.5250(3) 0.0250(8) Uani 1 1 d . . . . .
C20 C 0.4736(2) 0.8460(2) 0.5073(4) 0.0303(9) Uani 1 1 d . . . . .
H20 H 0.4444 0.8480 0.4504 0.036 Uiso 1 1 calc R U . . .
C21 C 0.4813(2) 0.9028(2) 0.5716(4) 0.0334(9) Uani 1 1 d . . . . .
H21 H 0.4569 0.9431 0.5594 0.040 Uiso 1 1 calc R U . . .
C22 C 0.5249(2) 0.9011(2) 0.6541(4) 0.0346(10) Uani 1 1 d . . . . .
H22 H 0.5305 0.9402 0.6980 0.042 Uiso 1 1 calc R U . . .
C23 C 0.5599(2) 0.8422(2) 0.6716(4) 0.0357(10) Uani 1 1 d . . . . .
H23 H 0.5898 0.8408 0.7275 0.043 Uiso 1 1 calc R U . . .
C24 C 0.5515(2) 0.7847(2) 0.6078(4) 0.0316(9) Uani 1 1 d . . . . .
H24 H 0.5756 0.7443 0.6209 0.038 Uiso 1 1 calc R U . . .
C25 C 0.49270(19) 0.7881(2) 0.1171(3) 0.0245(8) Uani 1 1 d . . . . .
C26 C 0.4907(2) 0.7836(3) 0.0073(4) 0.0338(9) Uani 1 1 d . . . . .
H26 H 0.4986 0.7405 -0.0254 0.041 Uiso 1 1 calc R U . . .
C27 C 0.4774(2) 0.8403(3) -0.0551(4) 0.0366(10) Uani 1 1 d . . . . .
H27 H 0.4773 0.8361 -0.1296 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4643(2) 0.9026(3) -0.0086(4) 0.0377(11) Uani 1 1 d . . . . .
H28 H 0.4543 0.9413 -0.0510 0.045 Uiso 1 1 calc R U . . .
C29 C 0.4657(3) 0.9087(3) 0.0999(4) 0.0441(13) Uani 1 1 d . . . . .
H29 H 0.4569 0.9517 0.1321 0.053 Uiso 1 1 calc R U . . .
C30 C 0.4801(3) 0.8518(2) 0.1618(4) 0.0358(10) Uani 1 1 d . . . . .
H30 H 0.4813 0.8566 0.2362 0.043 Uiso 1 1 calc R U . . .
C31 C 0.60475(19) 0.6140(2) -0.0099(3) 0.0274(8) Uani 1 1 d . . . . .
C32 C 0.5973(3) 0.5592(3) -0.0796(4) 0.0407(11) Uani 1 1 d . . . . .
H32 H 0.5848 0.5155 -0.0534 0.049 Uiso 1 1 calc R U . . .
C33 C 0.6080(3) 0.5675(3) -0.1874(4) 0.0511(16) Uani 1 1 d . . . . .
H33 H 0.6037 0.5293 -0.2334 0.061 Uiso 1 1 calc R U . . .
C34 C 0.6248(3) 0.6304(4) -0.2272(4) 0.0496(15) Uani 1 1 d . . . . .
H34 H 0.6317 0.6359 -0.3006 0.059 Uiso 1 1 calc R U . . .
C35 C 0.6318(3) 0.6863(3) -0.1600(4) 0.0459(13) Uani 1 1 d . . . . .
H35 H 0.6432 0.7300 -0.1874 0.055 Uiso 1 1 calc R U . . .
C36 C 0.6219(2) 0.6780(3) -0.0522(4) 0.0359(10) Uani 1 1 d . . . . .
H36 H 0.6268 0.7163 -0.0066 0.043 Uiso 1 1 calc R U . . .
O13 O 0.2918(2) 0.2603(2) 0.3741(4) 0.0568(12) Uani 1 1 d . . . . .
H13O H 0.2491 0.2599 0.3781 0.085 Uiso 1 1 d R U . . .
C37 C 0.3146(3) 0.1916(3) 0.3673(6) 0.0555(15) Uani 1 1 d . . . . .
H37A H 0.2828 0.1602 0.3983 0.067 Uiso 1 1 calc R U . . .
H37B H 0.3542 0.1875 0.4091 0.067 Uiso 1 1 calc R U . . .
C38 C 0.3278(4) 0.1702(4) 0.2562(6) 0.0628(17) Uani 1 1 d . . . . .
H38A H 0.2897 0.1775 0.2132 0.094 Uiso 1 1 calc R U . . .
H38B H 0.3394 0.1214 0.2547 0.094 Uiso 1 1 calc R U . . .
H38C H 0.3629 0.1976 0.2279 0.094 Uiso 1 1 calc R U . . .
O14 O 0.33842(19) 0.7401(2) 0.3112(4) 0.0482(9) Uani 1 1 d . . . . .
H14O H 0.3612 0.7215 0.3639 0.072 Uiso 1 1 d R U . . .
C39 C 0.2781(3) 0.7613(4) 0.3506(6) 0.0568(15) Uani 1 1 d . . . . .
H39A H 0.2608 0.7980 0.3048 0.068 Uiso 1 1 calc R U . . .
H39B H 0.2834 0.7807 0.4221 0.068 Uiso 1 1 calc R U . . .
C40 C 0.2323(3) 0.7034(4) 0.3548(7) 0.0675(19) Uani 1 1 d . . . . .
H40A H 0.2131 0.6969 0.2853 0.101 Uiso 1 1 calc R U . . .
H40B H 0.1990 0.7137 0.4063 0.101 Uiso 1 1 calc R U . . .
H40C H 0.2547 0.6613 0.3756 0.101 Uiso 1 1 calc R U . . .
O15 O 0.2675(2) 0.6949(2) 0.0498(4) 0.0579(11) Uani 1 1 d . . . . .
H15O H 0.2506 0.6597 0.0135 0.087 Uiso 1 1 d R U . . .
C41 C 0.2753(4) 0.7532(4) -0.0207(6) 0.0645(19) Uani 1 1 d . . . . .
H41A H 0.2336 0.7666 -0.0503 0.077 Uiso 1 1 calc R U . . .
H41B H 0.3036 0.7403 -0.0798 0.077 Uiso 1 1 calc R U . . .
C42 C 0.3034(4) 0.8123(4) 0.0389(8) 0.072(2) Uani 1 1 d . . . . .
H42A H 0.3104 0.8510 -0.0092 0.107 Uiso 1 1 calc R U . . .
H42B H 0.3440 0.7982 0.0699 0.107 Uiso 1 1 calc R U . . .
H42C H 0.2741 0.8263 0.0949 0.107 Uiso 1 1 calc R U . . .
O16 O 0.1618(3) 0.2710(3) 0.3860(6) 0.0803(17) Uani 1 1 d . . . . .
H16O H 0.1408 0.2351 0.4142 0.121 Uiso 1 1 d R U . . .
C43 C 0.1328(3) 0.2994(3) 0.2897(6) 0.0548(16) Uani 1 1 d . . . . .
H43A H 0.1373 0.2664 0.2308 0.066 Uiso 1 1 calc R U . . .
H43B H 0.0870 0.3082 0.3012 0.066 Uiso 1 1 calc R U . . .
C44 C 0.1656(4) 0.3640(4) 0.2644(7) 0.070(2) Uani 1 1 d . . . . .
H44A H 0.1383 0.3923 0.2194 0.105 Uiso 1 1 calc R U . . .
H44B H 0.2053 0.3538 0.2272 0.105 Uiso 1 1 calc R U . . .
H44C H 0.1751 0.3889 0.3295 0.105 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O10 1.909(3) 2_665 ?
Cu1 O8 1.910(3) . ?
Cu1 O9 1.950(3) . ?
Cu1 O9 1.956(3) 2_665 ?
Cu1 Cu1 3.0076(11) 2_665 ?
Cu2 O7 1.892(3) . ?
Cu2 O11 1.910(3) . ?
Cu2 O12 1.942(3) . ?
Cu2 O12 1.950(3) 2_665 ?
Cu2 Cu2 2.9957(11) 2_665 ?
Si1 O7 1.590(3) . ?
Si1 O1 1.626(3) . ?
Si1 O6 1.662(3) . ?
Si1 C1 1.876(4) . ?
Si2 O8 1.588(3) . ?
Si2 O1 1.629(3) . ?
Si2 O2 1.650(3) . ?
Si2 C7 1.865(4) . ?
Si3 O9 1.610(3) . ?
Si3 O2 1.623(3) . ?
Si3 O3 1.639(3) . ?
Si3 C13 1.859(4) . ?
Si4 O10 1.582(3) . ?
Si4 O4 1.624(3) . ?
Si4 O3 1.656(3) . ?
Si4 C19 1.871(4) . ?
Si5 O11 1.584(3) . ?
Si5 O4 1.627(3) . ?
Si5 O5 1.661(3) . ?
Si5 C25 1.872(4) . ?
Si6 O12 1.609(3) . ?
Si6 O5 1.637(3) . ?
Si6 O6 1.643(3) 2_665 ?
Si6 C31 1.862(4) . ?
Na1 O13 2.205(4) . ?
Na1 O8 2.301(3) . ?
Na1 O10 2.322(3) 2_665 ?
Na1 O6 2.618(3) . ?
Na1 O5 2.651(3) 2_665 ?
Na2 O7 2.239(4) . ?
Na2 O11 2.260(4) . ?
Na2 O14 2.272(5) . ?
Na2 O15 2.299(5) . ?
C1 C6 1.388(6) . ?
C1 C2 1.389(6) . ?
C2 C3 1.384(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.384(6) . ?
C7 C8 1.405(6) . ?
C8 C9 1.380(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.358(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.411(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.403(6) . ?
C13 C18 1.410(6) . ?
C14 C15 1.393(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(6) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.391(6) . ?
C19 C20 1.400(6) . ?
C20 C21 1.383(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.390(6) . ?
C25 C26 1.397(6) . ?
C26 C27 1.386(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.376(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.394(7) . ?
C31 C36 1.404(7) . ?
C32 C33 1.397(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.371(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O13 C37 1.422(7) . ?
O13 H13O 0.8999 . ?
C37 C38 1.499(10) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O14 C39 1.426(8) . ?
O14 H14O 0.8999 . ?
C39 C40 1.483(10) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O15 C41 1.454(9) . ?
O15 H15O 0.8999 . ?
C41 C42 1.498(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O16 C43 1.475(10) . ?
O16 H16O 0.9002 . ?
C43 C44 1.467(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 Cu1 O8 90.09(14) 2_665 . ?
O10 Cu1 O9 173.47(13) 2_665 . ?
O8 Cu1 O9 95.97(13) . . ?
O10 Cu1 O9 94.82(13) 2_665 2_665 ?
O8 Cu1 O9 174.86(12) . 2_665 ?
O9 Cu1 O9 79.06(14) . 2_665 ?
O7 Cu2 O11 91.22(14) . . ?
O7 Cu2 O12 173.80(13) . . ?
O11 Cu2 O12 94.99(13) . . ?
O7 Cu2 O12 94.65(13) . 2_665 ?
O11 Cu2 O12 173.38(13) . 2_665 ?
O12 Cu2 O12 79.16(13) . 2_665 ?
O7 Si1 O1 113.67(17) . . ?
O7 Si1 O6 110.50(16) . . ?
O1 Si1 O6 106.75(16) . . ?
O7 Si1 C1 108.15(18) . . ?
O1 Si1 C1 105.50(18) . . ?
O6 Si1 C1 112.24(17) . . ?
O8 Si2 O1 112.36(17) . . ?
O8 Si2 O2 110.94(16) . . ?
O1 Si2 O2 107.04(16) . . ?
O8 Si2 C7 113.07(19) . . ?
O1 Si2 C7 105.21(18) . . ?
O2 Si2 C7 107.85(17) . . ?
O9 Si3 O2 111.30(16) . . ?
O9 Si3 O3 109.41(16) . . ?
O2 Si3 O3 108.15(16) . . ?
O9 Si3 C13 111.28(18) . . ?
O2 Si3 C13 109.09(17) . . ?
O3 Si3 C13 107.50(17) . . ?
O10 Si4 O4 113.03(17) . . ?
O10 Si4 O3 111.54(16) . . ?
O4 Si4 O3 106.19(17) . . ?
O10 Si4 C19 111.91(18) . . ?
O4 Si4 C19 106.00(18) . . ?
O3 Si4 C19 107.77(17) . . ?
O11 Si5 O4 114.54(17) . . ?
O11 Si5 O5 109.67(16) . . ?
O4 Si5 O5 106.21(16) . . ?
O11 Si5 C25 109.48(18) . . ?
O4 Si5 C25 104.64(18) . . ?
O5 Si5 C25 112.26(17) . . ?
O12 Si6 O5 110.17(16) . . ?
O12 Si6 O6 109.08(16) . 2_665 ?
O5 Si6 O6 105.44(16) . 2_665 ?
O12 Si6 C31 112.22(19) . . ?
O5 Si6 C31 109.48(18) . . ?
O6 Si6 C31 110.24(17) 2_665 . ?
O13 Na1 O8 127.16(18) . . ?
O13 Na1 O10 118.48(16) . 2_665 ?
O8 Na1 O10 71.54(12) . 2_665 ?
O13 Na1 O6 112.24(17) . . ?
O8 Na1 O6 92.12(12) . . ?
O10 Na1 O6 126.14(12) 2_665 . ?
O13 Na1 O5 105.16(16) . 2_665 ?
O8 Na1 O5 127.35(12) . 2_665 ?
O10 Na1 O5 90.11(12) 2_665 2_665 ?
O6 Na1 O5 59.37(10) . 2_665 ?
O7 Na2 O11 74.31(12) . . ?
O7 Na2 O14 126.73(17) . . ?
O11 Na2 O14 99.65(15) . . ?
O7 Na2 O15 109.66(17) . . ?
O11 Na2 O15 135.63(18) . . ?
O14 Na2 O15 110.03(18) . . ?
Si1 O1 Si2 140.4(2) . . ?
Si3 O2 Si2 128.87(19) . . ?
Si3 O3 Si4 128.63(19) . . ?
Si4 O4 Si5 141.6(2) . . ?
Si6 O5 Si5 126.89(19) . . ?
Si6 O5 Na1 93.30(14) . 2_665 ?
Si5 O5 Na1 119.71(15) . 2_665 ?
Si6 O6 Si1 127.36(19) 2_665 . ?
Si6 O6 Na1 94.40(14) 2_665 . ?
Si1 O6 Na1 117.58(15) . . ?
Si1 O7 Cu2 134.81(19) . . ?
Si1 O7 Na2 125.80(17) . . ?
Cu2 O7 Na2 97.84(14) . . ?
Si2 O8 Cu1 134.04(19) . . ?
Si2 O8 Na1 119.10(17) . . ?
Cu1 O8 Na1 92.68(13) . . ?
Si3 O9 Cu1 127.80(17) . . ?
Si3 O9 Cu1 129.78(17) . 2_665 ?
Cu1 O9 Cu1 100.70(13) . 2_665 ?
Si4 O10 Cu1 134.46(18) . 2_665 ?
Si4 O10 Na1 120.47(17) . 2_665 ?
Cu1 O10 Na1 92.07(13) 2_665 2_665 ?
Si5 O11 Cu2 133.42(19) . . ?
Si5 O11 Na2 125.04(17) . . ?
Cu2 O11 Na2 96.63(13) . . ?
Si6 O12 Cu2 128.30(17) . . ?
Si6 O12 Cu2 129.86(18) . 2_665 ?
Cu2 O12 Cu2 100.67(13) . 2_665 ?
C6 C1 C2 117.7(4) . . ?
C6 C1 Si1 120.5(3) . . ?
C2 C1 Si1 121.2(3) . . ?
C3 C2 C1 121.8(5) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 120.2(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 119.1(5) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 121.1(5) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C12 C7 C8 117.1(4) . . ?
C12 C7 Si2 122.2(4) . . ?
C8 C7 Si2 120.8(3) . . ?
C9 C8 C7 122.1(5) . . ?
C9 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
C8 C9 C10 119.5(5) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 119.7(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.7(5) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 120.9(5) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C18 118.0(4) . . ?
C14 C13 Si3 119.1(3) . . ?
C18 C13 Si3 122.9(3) . . ?
C15 C14 C13 120.8(5) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 120.4(5) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.8(4) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C13 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C24 C19 C20 118.2(4) . . ?
C24 C19 Si4 120.3(3) . . ?
C20 C19 Si4 121.5(3) . . ?
C21 C20 C19 120.9(4) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.1(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.5(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.4(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.9(4) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C30 C25 C26 117.3(4) . . ?
C30 C25 Si5 121.9(3) . . ?
C26 C25 Si5 120.4(3) . . ?
C27 C26 C25 121.8(4) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C28 C27 C26 119.7(5) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.0(5) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.3(5) . . ?
C25 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C32 C31 C36 117.6(4) . . ?
C32 C31 Si6 121.3(4) . . ?
C36 C31 Si6 121.1(3) . . ?
C31 C32 C33 121.1(5) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.9(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 119.8(6) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 121.2(5) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?
C37 O13 Na1 121.0(4) . . ?
C37 O13 H13O 109.4 . . ?
Na1 O13 H13O 129.5 . . ?
O13 C37 C38 112.4(6) . . ?
O13 C37 H37A 109.1 . . ?
C38 C37 H37A 109.1 . . ?
O13 C37 H37B 109.1 . . ?
C38 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C39 O14 Na2 120.7(4) . . ?
C39 O14 H14O 109.3 . . ?
Na2 O14 H14O 107.8 . . ?
O14 C39 C40 111.8(6) . . ?
O14 C39 H39A 109.3 . . ?
C40 C39 H39A 109.3 . . ?
O14 C39 H39B 109.3 . . ?
C40 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 O15 Na2 120.2(4) . . ?
C41 O15 H15O 108.8 . . ?
Na2 O15 H15O 116.9 . . ?
O15 C41 C42 109.3(6) . . ?
O15 C41 H41A 109.8 . . ?
C42 C41 H41A 109.8 . . ?
O15 C41 H41B 109.8 . . ?
C42 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 O16 H16O 114.8 . . ?
C44 C43 O16 108.0(6) . . ?
C44 C43 H43A 110.1 . . ?
O16 C43 H43A 110.1 . . ?
C44 C43 H43B 110.1 . . ?
O16 C43 H43B 110.1 . . ?
H43A C43 H43B 108.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Si1 O1 Si2 -56.6(4) . . . . ?
O6 Si1 O1 Si2 65.5(3) . . . . ?
C1 Si1 O1 Si2 -175.0(3) . . . . ?
O8 Si2 O1 Si1 -43.4(4) . . . . ?
O2 Si2 O1 Si1 78.6(3) . . . . ?
C7 Si2 O1 Si1 -166.8(3) . . . . ?
O9 Si3 O2 Si2 29.7(3) . . . . ?
O3 Si3 O2 Si2 149.9(2) . . . . ?
C13 Si3 O2 Si2 -93.5(3) . . . . ?
O8 Si2 O2 Si3 -4.1(3) . . . . ?
O1 Si2 O2 Si3 -127.0(2) . . . . ?
C7 Si2 O2 Si3 120.3(3) . . . . ?
O9 Si3 O3 Si4 -30.2(3) . . . . ?
O2 Si3 O3 Si4 -151.6(2) . . . . ?
C13 Si3 O3 Si4 90.8(3) . . . . ?
O10 Si4 O3 Si3 5.4(3) . . . . ?
O4 Si4 O3 Si3 128.9(2) . . . . ?
C19 Si4 O3 Si3 -117.8(2) . . . . ?
O10 Si4 O4 Si5 40.6(4) . . . . ?
O3 Si4 O4 Si5 -82.0(4) . . . . ?
C19 Si4 O4 Si5 163.6(3) . . . . ?
O11 Si5 O4 Si4 59.9(4) . . . . ?
O5 Si5 O4 Si4 -61.3(4) . . . . ?
C25 Si5 O4 Si4 179.8(3) . . . . ?
O12 Si6 O5 Si5 -38.7(3) . . . . ?
O6 Si6 O5 Si5 -156.2(2) 2_665 . . . ?
C31 Si6 O5 Si5 85.2(3) . . . . ?
O12 Si6 O5 Na1 92.95(16) . . . 2_665 ?
O6 Si6 O5 Na1 -24.61(16) 2_665 . . 2_665 ?
C31 Si6 O5 Na1 -143.19(16) . . . 2_665 ?
O11 Si5 O5 Si6 9.1(3) . . . . ?
O4 Si5 O5 Si6 133.4(2) . . . . ?
C25 Si5 O5 Si6 -112.8(2) . . . . ?
O11 Si5 O5 Na1 -111.66(18) . . . 2_665 ?
O4 Si5 O5 Na1 12.6(2) . . . 2_665 ?
C25 Si5 O5 Na1 126.41(19) . . . 2_665 ?
O7 Si1 O6 Si6 -10.9(3) . . . 2_665 ?
O1 Si1 O6 Si6 -134.9(2) . . . 2_665 ?
C1 Si1 O6 Si6 109.9(2) . . . 2_665 ?
O7 Si1 O6 Na1 109.64(18) . . . . ?
O1 Si1 O6 Na1 -14.4(2) . . . . ?
C1 Si1 O6 Na1 -129.55(18) . . . . ?
O1 Si1 O7 Cu2 99.0(3) . . . . ?
O6 Si1 O7 Cu2 -21.0(3) . . . . ?
C1 Si1 O7 Cu2 -144.2(3) . . . . ?
O1 Si1 O7 Na2 -63.4(3) . . . . ?
O6 Si1 O7 Na2 176.61(19) . . . . ?
C1 Si1 O7 Na2 53.4(3) . . . . ?
O11 Cu2 O7 Si1 -165.2(3) . . . . ?
O12 Cu2 O7 Si1 17.9(3) 2_665 . . . ?
O11 Cu2 O7 Na2 0.54(16) . . . . ?
O12 Cu2 O7 Na2 -176.40(15) 2_665 . . . ?
O1 Si2 O8 Cu1 100.7(3) . . . . ?
O2 Si2 O8 Cu1 -19.1(3) . . . . ?
C7 Si2 O8 Cu1 -140.4(2) . . . . ?
O1 Si2 O8 Na1 -27.1(2) . . . . ?
O2 Si2 O8 Na1 -146.86(17) . . . . ?
C7 Si2 O8 Na1 91.8(2) . . . . ?
O2 Si3 O9 Cu1 -38.7(3) . . . . ?
O3 Si3 O9 Cu1 -158.1(2) . . . . ?
C13 Si3 O9 Cu1 83.2(3) . . . . ?
O2 Si3 O9 Cu1 159.3(2) . . . 2_665 ?
O3 Si3 O9 Cu1 39.8(3) . . . 2_665 ?
C13 Si3 O9 Cu1 -78.8(3) . . . 2_665 ?
O4 Si4 O10 Cu1 -101.6(3) . . . 2_665 ?
O3 Si4 O10 Cu1 18.0(3) . . . 2_665 ?
C19 Si4 O10 Cu1 138.8(2) . . . 2_665 ?
O4 Si4 O10 Na1 27.9(2) . . . 2_665 ?
O3 Si4 O10 Na1 147.47(17) . . . 2_665 ?
C19 Si4 O10 Na1 -91.7(2) . . . 2_665 ?
O4 Si5 O11 Cu2 -91.1(3) . . . . ?
O5 Si5 O11 Cu2 28.1(3) . . . . ?
C25 Si5 O11 Cu2 151.7(2) . . . . ?
O4 Si5 O11 Na2 57.9(3) . . . . ?
O5 Si5 O11 Na2 177.19(19) . . . . ?
C25 Si5 O11 Na2 -59.2(3) . . . . ?
O5 Si6 O12 Cu2 39.7(3) . . . . ?
O6 Si6 O12 Cu2 155.0(2) 2_665 . . . ?
C31 Si6 O12 Cu2 -82.6(3) . . . . ?
O5 Si6 O12 Cu2 -155.1(2) . . . 2_665 ?
O6 Si6 O12 Cu2 -39.8(3) 2_665 . . 2_665 ?
C31 Si6 O12 Cu2 82.6(3) . . . 2_665 ?
O7 Si1 C1 C6 -103.9(4) . . . . ?
O1 Si1 C1 C6 18.1(4) . . . . ?
O6 Si1 C1 C6 134.0(4) . . . . ?
O7 Si1 C1 C2 67.2(4) . . . . ?
O1 Si1 C1 C2 -170.8(4) . . . . ?
O6 Si1 C1 C2 -54.9(4) . . . . ?
C6 C1 C2 C3 2.0(8) . . . . ?
Si1 C1 C2 C3 -169.3(4) . . . . ?
C1 C2 C3 C4 -0.5(9) . . . . ?
C2 C3 C4 C5 -1.0(9) . . . . ?
C3 C4 C5 C6 0.8(9) . . . . ?
C2 C1 C6 C5 -2.2(8) . . . . ?
Si1 C1 C6 C5 169.2(4) . . . . ?
C4 C5 C6 C1 0.8(9) . . . . ?
O8 Si2 C7 C12 11.8(5) . . . . ?
O1 Si2 C7 C12 134.7(4) . . . . ?
O2 Si2 C7 C12 -111.3(4) . . . . ?
O8 Si2 C7 C8 -167.7(3) . . . . ?
O1 Si2 C7 C8 -44.7(4) . . . . ?
O2 Si2 C7 C8 69.3(4) . . . . ?
C12 C7 C8 C9 1.7(7) . . . . ?
Si2 C7 C8 C9 -178.8(4) . . . . ?
C7 C8 C9 C10 -2.4(8) . . . . ?
C8 C9 C10 C11 1.2(8) . . . . ?
C9 C10 C11 C12 0.6(9) . . . . ?
C8 C7 C12 C11 0.2(7) . . . . ?
Si2 C7 C12 C11 -179.3(4) . . . . ?
C10 C11 C12 C7 -1.3(9) . . . . ?
O9 Si3 C13 C14 56.5(4) . . . . ?
O2 Si3 C13 C14 179.6(3) . . . . ?
O3 Si3 C13 C14 -63.3(4) . . . . ?
O9 Si3 C13 C18 -122.6(4) . . . . ?
O2 Si3 C13 C18 0.6(4) . . . . ?
O3 Si3 C13 C18 117.6(4) . . . . ?
C18 C13 C14 C15 -0.9(7) . . . . ?
Si3 C13 C14 C15 -180.0(4) . . . . ?
C13 C14 C15 C16 0.5(7) . . . . ?
C14 C15 C16 C17 -0.4(8) . . . . ?
C15 C16 C17 C18 0.7(8) . . . . ?
C16 C17 C18 C13 -1.0(7) . . . . ?
C14 C13 C18 C17 1.1(7) . . . . ?
Si3 C13 C18 C17 -179.8(4) . . . . ?
O10 Si4 C19 C24 -11.6(4) . . . . ?
O4 Si4 C19 C24 -135.2(4) . . . . ?
O3 Si4 C19 C24 111.4(4) . . . . ?
O10 Si4 C19 C20 168.6(3) . . . . ?
O4 Si4 C19 C20 44.9(4) . . . . ?
O3 Si4 C19 C20 -68.4(4) . . . . ?
C24 C19 C20 C21 -1.1(7) . . . . ?
Si4 C19 C20 C21 178.7(4) . . . . ?
C19 C20 C21 C22 1.2(7) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C21 C22 C23 C24 -0.4(8) . . . . ?
C20 C19 C24 C23 0.3(7) . . . . ?
Si4 C19 C24 C23 -179.6(4) . . . . ?
C22 C23 C24 C19 0.5(7) . . . . ?
O11 Si5 C25 C30 121.2(4) . . . . ?
O4 Si5 C25 C30 -2.0(4) . . . . ?
O5 Si5 C25 C30 -116.8(4) . . . . ?
O11 Si5 C25 C26 -51.6(4) . . . . ?
O4 Si5 C25 C26 -174.8(4) . . . . ?
O5 Si5 C25 C26 70.4(4) . . . . ?
C30 C25 C26 C27 0.7(7) . . . . ?
Si5 C25 C26 C27 173.8(4) . . . . ?
C25 C26 C27 C28 -1.5(8) . . . . ?
C26 C27 C28 C29 1.3(8) . . . . ?
C27 C28 C29 C30 -0.3(9) . . . . ?
C26 C25 C30 C29 0.3(7) . . . . ?
Si5 C25 C30 C29 -172.7(4) . . . . ?
C28 C29 C30 C25 -0.5(9) . . . . ?
O12 Si6 C31 C32 -32.7(4) . . . . ?
O5 Si6 C31 C32 -155.4(4) . . . . ?
O6 Si6 C31 C32 89.1(4) 2_665 . . . ?
O12 Si6 C31 C36 149.0(3) . . . . ?
O5 Si6 C31 C36 26.3(4) . . . . ?
O6 Si6 C31 C36 -89.2(4) 2_665 . . . ?
C36 C31 C32 C33 1.4(7) . . . . ?
Si6 C31 C32 C33 -176.9(4) . . . . ?
C31 C32 C33 C34 -1.4(9) . . . . ?
C32 C33 C34 C35 0.5(9) . . . . ?
C33 C34 C35 C36 0.3(8) . . . . ?
C34 C35 C36 C31 -0.2(8) . . . . ?
C32 C31 C36 C35 -0.6(7) . . . . ?
Si6 C31 C36 C35 177.7(4) . . . . ?
Na1 O13 C37 C38 -77.8(7) . . . . ?
Na2 O14 C39 C40 42.9(8) . . . . ?
Na2 O15 C41 C42 -41.3(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H13O O16 0.90 1.85 2.748(7) 172.7 .
O14 H14O O3 0.90 2.05 2.940(5) 169.8 .
O16 H16O O3 0.90 2.37 3.217(6) 156.7 3_546

_refine_diff_density_max         0.864
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.096

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PLAT420_2                   
;
PROBLEM: D-H Bond Without Acceptor  O15      --H15O     .     Please Check 
RESPONSE: This OH-group forms the intramolecular O-H...pi(Ph) hydrogen bond.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 2355323'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C86.40 H98.80 Cu4 N2 Na4 O30 Si12, C84 H94 Cu4 N2 Na4 O30 Si12'
_chemical_formula_sum            'C170.40 H192.80 Cu8 N4 Na8 O60 Si24'
_chemical_formula_weight         4623.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0021 '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 0.2762 1.5416 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0086 0.0042 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0457 0.0316 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0148 0.0078 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0997 0.0882 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           3
_space_group_name_H-M_alt        'P 2'
_space_group_name_Hall           'P 2y'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'

_cell_length_a                   19.8450(18)
_cell_length_b                   12.7240(11)
_cell_length_c                   20.3720(19)
_cell_angle_alpha                90
_cell_angle_beta                 90.369(9)
_cell_angle_gamma                90
_cell_volume                     5144.0(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3425
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.41

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_F_000             2379
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    1.410
_shelx_estimated_absorpt_T_min   0.872
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_process_details   'Scala (Evans, 2006)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.79313
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41393
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.145
_diffrn_reflns_theta_max         31.015
_diffrn_reflns_theta_full        28.417
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             23286
_reflns_number_gt                15908
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_max     0.972
_reflns_Friedel_fraction_full    0.977

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_reduction        iMosflm
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.099P)²+5.5P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 6068 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.031(5)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         23286
_refine_ls_number_parameters     1229
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1816
_refine_ls_wR_factor_gt          0.1576
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.06129(6) 0.54743(9) 0.54439(5) 0.0307(3) Uani 1 1 d . . . . .
Cu2 Cu 0.04433(5) 0.23789(9) 0.44054(5) 0.0305(3) Uani 1 1 d . . . . .
Cu3 Cu 0.45424(6) 0.45609(9) 0.05875(5) 0.0314(3) Uani 1 1 d . . . . .
Cu4 Cu 0.56098(6) 0.76029(9) 0.04404(5) 0.0307(3) Uani 1 1 d . . . . .
Si1 Si 0.02882(13) 0.5201(2) 0.69720(12) 0.0323(5) Uani 1 1 d . . . . .
Si2 Si 0.03628(13) 0.2768(2) 0.69456(12) 0.0318(5) Uani 1 1 d . . . . .
Si3 Si 0.11530(13) 0.2036(2) 0.58112(12) 0.0311(5) Uani 1 1 d . . . . .
Si4 Si 0.20189(13) 0.2680(2) 0.47179(12) 0.0332(5) Uani 1 1 d . . . . .
Si5 Si 0.20045(13) 0.5101(2) 0.46676(12) 0.0323(5) Uani 1 1 d . . . . .
Si6 Si 0.08262(13) 0.5841(2) 0.38985(12) 0.0313(5) Uani 1 1 d . . . . .
Si7 Si 0.53227(13) 0.4914(2) 0.19654(12) 0.0322(5) Uani 1 1 d . . . . .
Si8 Si 0.52815(13) 0.7319(2) 0.19749(12) 0.0320(5) Uani 1 1 d . . . . .
Si9 Si 0.41634(13) 0.7972(2) 0.11073(12) 0.0311(5) Uani 1 1 d . . . . .
Si10 Si 0.29966(13) 0.72449(19) 0.03263(12) 0.0311(5) Uani 1 1 d . . . . .
Si11 Si 0.29735(13) 0.4827(2) 0.02418(13) 0.0329(5) Uani 1 1 d . . . . .
Si12 Si 0.38708(13) 0.4208(2) -0.08319(13) 0.0332(5) Uani 1 1 d . . . . .
Na1 Na 0.1865(2) 0.5274(5) 0.6353(2) 0.0623(13) Uani 1 1 d . . . . .
Na2 Na 0.1354(2) 0.2557(4) 0.31703(19) 0.0466(10) Uani 1 1 d . . . . .
Na3 Na 0.3607(2) 0.4731(4) 0.1802(2) 0.0592(12) Uani 1 1 d . . . . .
Na4 Na 0.3125(2) 0.7362(4) -0.1345(2) 0.0550(12) Uani 1 1 d . . . . .
O1 O 0.0379(3) 0.3984(5) 0.7189(3) 0.0389(15) Uani 1 1 d . . . . .
O2 O 0.1055(3) 0.2564(5) 0.6532(3) 0.0348(14) Uani 1 1 d . . . . .
O3 O 0.1836(3) 0.2537(5) 0.5501(3) 0.0350(14) Uani 1 1 d . . . . .
O4 O 0.2264(3) 0.3883(5) 0.4631(3) 0.0409(15) Uani 1 1 d . . . . .
O5 O 0.1575(3) 0.5323(5) 0.3984(3) 0.0327(13) Uani 1 1 d . . . . .
O6 O 0.0514(3) 0.5363(5) 0.3216(3) 0.0358(14) Uani 1 1 d . . . . .
O7 O 0.0754(3) 0.5543(5) 0.6376(3) 0.0359(14) Uani 1 1 d . . . . .
O8 O -0.0275(3) 0.2464(5) 0.6515(3) 0.0375(15) Uani 1 1 d . . . . .
O9 O 0.0510(3) 0.2307(6) 0.5356(3) 0.0354(14) Uani 1 1 d . . . . .
O10 O 0.1391(3) 0.2381(5) 0.4263(3) 0.0366(15) Uani 1 1 d . . . . .
O11 O 0.1554(3) 0.5357(5) 0.5289(3) 0.0358(14) Uani 1 1 d . . . . .
O12 O 0.0370(3) 0.5520(6) 0.4513(3) 0.0390(16) Uani 1 1 d . . . . .
O13 O 0.5352(3) 0.6123(5) 0.2238(3) 0.0365(14) Uani 1 1 d . . . . .
O14 O 0.4480(3) 0.7474(5) 0.1788(3) 0.0329(13) Uani 1 1 d . . . . .
O15 O 0.3421(3) 0.7441(5) 0.1006(3) 0.0350(14) Uani 1 1 d . . . . .
O16 O 0.2735(3) 0.6036(5) 0.0352(3) 0.0410(16) Uani 1 1 d . . . . .
O17 O 0.3170(3) 0.4704(5) -0.0544(3) 0.0365(14) Uani 1 1 d . . . . .
O18 O 0.3969(3) 0.4714(5) -0.1557(3) 0.0320(13) Uani 1 1 d . . . . .
O19 O 0.4688(3) 0.4676(5) 0.1508(3) 0.0388(15) Uani 1 1 d . . . . .
O20 O 0.5746(3) 0.7582(6) 0.1368(3) 0.0364(15) Uani 1 1 d . . . . .
O21 O 0.4625(3) 0.7667(6) 0.0490(3) 0.0362(15) Uani 1 1 d . . . . .
O22 O 0.3439(3) 0.7531(5) -0.0291(3) 0.0356(14) Uani 1 1 d . . . . .
O23 O 0.3579(3) 0.4487(6) 0.0707(3) 0.0373(15) Uani 1 1 d . . . . .
O24 O 0.4502(3) 0.4517(6) -0.0370(3) 0.0380(16) Uani 1 1 d . . . . .
C1 C 0.0469(5) 0.5991(8) 0.7736(4) 0.038(2) Uani 1 1 d . . . . .
C2 C 0.0385(6) 0.5522(8) 0.8361(5) 0.049(3) Uani 1 1 d . . . . .
H2 H 0.0242 0.4811 0.8389 0.059 Uiso 1 1 calc R U . . .
C3 C 0.0507(7) 0.6076(11) 0.8927(6) 0.063(3) Uani 1 1 d . . . . .
H3 H 0.0458 0.5751 0.9344 0.076 Uiso 1 1 calc R U . . .
C4 C 0.0706(6) 0.7139(10) 0.8879(6) 0.059(3) Uani 1 1 d . . . . .
H4 H 0.0795 0.7535 0.9265 0.071 Uiso 1 1 calc R U . . .
C5 C 0.0769(6) 0.7593(8) 0.8282(6) 0.052(3) Uani 1 1 d . . . . .
H5 H 0.0891 0.8313 0.8249 0.063 Uiso 1 1 calc R U . . .
C6 C 0.0656(5) 0.7005(8) 0.7720(5) 0.043(2) Uani 1 1 d . . . . .
H6 H 0.0713 0.7334 0.7305 0.052 Uiso 1 1 calc R U . . .
C7 C 0.0396(5) 0.1979(8) 0.7713(5) 0.040(2) Uani 1 1 d . . . . .
C8 C 0.0751(6) 0.2301(8) 0.8264(4) 0.044(2) Uani 1 1 d . . . . .
H8 H 0.0984 0.2954 0.8261 0.053 Uiso 1 1 calc R U . . .
C9 C 0.0768(6) 0.1657(10) 0.8836(5) 0.053(3) Uani 1 1 d . . . . .
H9 H 0.1023 0.1875 0.9208 0.064 Uiso 1 1 calc R U . . .
C10 C 0.0433(6) 0.0757(12) 0.8853(6) 0.066(4) Uani 1 1 d . . . . .
H10 H 0.0448 0.0339 0.9240 0.079 Uiso 1 1 calc R U . . .
C11 C 0.0064(6) 0.0421(11) 0.8320(7) 0.063(3) Uani 1 1 d . . . . .
H11 H -0.0178 -0.0222 0.8341 0.076 Uiso 1 1 calc R U . . .
C12 C 0.0044(5) 0.1023(8) 0.7750(6) 0.048(2) Uani 1 1 d . . . . .
H12 H -0.0211 0.0785 0.7382 0.057 Uiso 1 1 calc R U . . .
C13 C 0.1274(5) 0.0597(8) 0.5903(4) 0.037(2) Uani 1 1 d . . . . .
C14 C 0.0741(6) -0.0051(8) 0.6064(5) 0.042(2) Uani 1 1 d . . . . .
H14 H 0.0306 0.0249 0.6118 0.050 Uiso 1 1 calc R U . . .
C15 C 0.0823(6) -0.1131(8) 0.6149(5) 0.046(2) Uani 1 1 d . . . . .
H15 H 0.0446 -0.1558 0.6255 0.055 Uiso 1 1 calc R U . . .
C16 C 0.1460(6) -0.1587(8) 0.6078(5) 0.048(3) Uani 1 1 d . . . . .
H16 H 0.1520 -0.2322 0.6137 0.058 Uiso 1 1 calc R U . . .
C17 C 0.2016(6) -0.0937(8) 0.5917(6) 0.048(3) Uani 1 1 d . . . . .
H17 H 0.2452 -0.1235 0.5871 0.058 Uiso 1 1 calc R U . . .
C18 C 0.1924(5) 0.0129(8) 0.5828(5) 0.042(2) Uani 1 1 d . . . . .
H18 H 0.2298 0.0558 0.5715 0.050 Uiso 1 1 calc R U . . .
C19 C 0.2763(5) 0.1845(7) 0.4526(5) 0.0335(19) Uani 1 1 d . . . . .
C20 C 0.2700(6) 0.1019(9) 0.4063(6) 0.056(3) Uani 1 1 d . . . . .
H20 H 0.2278 0.0883 0.3858 0.067 Uiso 1 1 calc R U . . .
C21 C 0.3260(7) 0.0407(10) 0.3907(7) 0.065(3) Uani 1 1 d . . . . .
H21 H 0.3215 -0.0124 0.3582 0.078 Uiso 1 1 calc R U . . .
C22 C 0.3856(7) 0.0542(10) 0.4200(6) 0.060(3) Uani 1 1 d . . . . .
H22 H 0.4226 0.0104 0.4091 0.072 Uiso 1 1 calc R U . . .
C23 C 0.3930(6) 0.1334(11) 0.4669(7) 0.060(3) Uani 1 1 d . . . . .
H23 H 0.4353 0.1443 0.4879 0.072 Uiso 1 1 calc R U . . .
C24 C 0.3386(5) 0.1956(9) 0.4826(5) 0.047(2) Uani 1 1 d . . . . .
H24 H 0.3442 0.2482 0.5152 0.056 Uiso 1 1 calc R U . . .
C25 C 0.2781(5) 0.5922(8) 0.4663(5) 0.039(2) Uani 1 1 d . . . . .
C26 C 0.3416(6) 0.5497(11) 0.4650(7) 0.060(3) Uani 1 1 d . . . . .
H26 H 0.3464 0.4754 0.4634 0.072 Uiso 1 1 calc R U . . .
C27 C 0.3996(7) 0.6127(17) 0.4660(8) 0.087(5) Uani 1 1 d . . . . .
H27 H 0.4432 0.5819 0.4659 0.105 Uiso 1 1 calc R U . . .
C28 C 0.3917(8) 0.7227(14) 0.4673(7) 0.078(5) Uani 1 1 d . . . . .
H28 H 0.4301 0.7671 0.4665 0.094 Uiso 1 1 calc R U . . .
C29 C 0.3306(8) 0.7638(11) 0.4695(6) 0.067(4) Uani 1 1 d . . . . .
H29 H 0.3260 0.8380 0.4718 0.081 Uiso 1 1 calc R U . . .
C30 C 0.2729(6) 0.7018(9) 0.4687(6) 0.053(3) Uani 1 1 d . . . . .
H30 H 0.2297 0.7340 0.4697 0.064 Uiso 1 1 calc R U . . .
C31 C 0.0891(5) 0.7296(8) 0.3802(5) 0.037(2) Uani 1 1 d . . . . .
C32 C 0.0939(6) 0.7957(8) 0.4346(5) 0.046(2) Uani 1 1 d . . . . .
H32 H 0.0916 0.7666 0.4775 0.055 Uiso 1 1 calc R U . . .
C33 C 0.1021(6) 0.9039(8) 0.4270(6) 0.054(3) Uani 1 1 d . . . . .
H33 H 0.1058 0.9473 0.4648 0.064 Uiso 1 1 calc R U . . .
C34 C 0.1049(6) 0.9482(8) 0.3661(6) 0.053(3) Uani 1 1 d . . . . .
H34 H 0.1105 1.0220 0.3616 0.063 Uiso 1 1 calc R U . . .
C35 C 0.0995(6) 0.8833(8) 0.3098(6) 0.049(3) Uani 1 1 d . . . . .
H35 H 0.1012 0.9131 0.2671 0.058 Uiso 1 1 calc R U . . .
C36 C 0.0917(5) 0.7749(8) 0.3180(5) 0.043(2) Uani 1 1 d . . . . .
H36 H 0.0882 0.7311 0.2803 0.051 Uiso 1 1 calc R U . . .
C37 C 0.5318(5) 0.4077(8) 0.2717(5) 0.044(2) Uani 1 1 d . . . . .
C38 C 0.5364(8) 0.4494(11) 0.3343(6) 0.073(4) Uani 1 1 d . . . . .
H38 H 0.5398 0.5236 0.3388 0.088 Uiso 1 1 calc R U . . .
C39 C 0.5363(10) 0.3885(17) 0.3911(8) 0.099(6) Uani 1 1 d . . . . .
H39 H 0.5393 0.4189 0.4336 0.119 Uiso 1 1 calc R U . . .
C40 C 0.5311(10) 0.2737(16) 0.3813(9) 0.099(6) Uani 1 1 d . . . . .
H40 H 0.5305 0.2279 0.4181 0.119 Uiso 1 1 calc R U . . .
C41 C 0.5274(7) 0.2348(11) 0.3206(8) 0.075(4) Uani 1 1 d . . . . .
H41 H 0.5230 0.1609 0.3154 0.090 Uiso 1 1 calc R U . . .
C42 C 0.5295(6) 0.2968(9) 0.2650(6) 0.053(3) Uani 1 1 d . . . . .
H42 H 0.5293 0.2654 0.2227 0.064 Uiso 1 1 calc R U . . .
C43 C 0.5494(5) 0.8181(7) 0.2691(5) 0.036(2) Uani 1 1 d . . . . .
C44 C 0.5934(6) 0.9019(8) 0.2614(6) 0.049(3) Uani 1 1 d . . . . .
H44 H 0.6102 0.9167 0.2189 0.058 Uiso 1 1 calc R U . . .
C45 C 0.6138(7) 0.9651(10) 0.3138(7) 0.064(3) Uani 1 1 d . . . . .
H45 H 0.6456 1.0197 0.3071 0.076 Uiso 1 1 calc R U . . .
C46 C 0.5878(6) 0.9482(9) 0.3747(6) 0.055(3) Uani 1 1 d . . . . .
H46 H 0.6008 0.9913 0.4107 0.066 Uiso 1 1 calc R U . . .
C47 C 0.5424(7) 0.8672(10) 0.3833(6) 0.056(3) Uani 1 1 d . . . . .
H47 H 0.5239 0.8552 0.4255 0.068 Uiso 1 1 calc R U . . .
C48 C 0.5233(6) 0.8030(8) 0.3310(5) 0.044(2) Uani 1 1 d . . . . .
H48 H 0.4918 0.7479 0.3382 0.052 Uiso 1 1 calc R U . . .
C49 C 0.4087(5) 0.9412(8) 0.1223(5) 0.038(2) Uani 1 1 d . . . . .
C50 C 0.3926(5) 1.0060(8) 0.0686(5) 0.039(2) Uani 1 1 d . . . . .
H50 H 0.3871 0.9764 0.0261 0.047 Uiso 1 1 calc R U . . .
C51 C 0.3847(6) 1.1147(8) 0.0778(6) 0.048(3) Uani 1 1 d . . . . .
H51 H 0.3751 1.1585 0.0412 0.058 Uiso 1 1 calc R U . . .
C52 C 0.3908(6) 1.1588(9) 0.1398(6) 0.053(3) Uani 1 1 d . . . . .
H52 H 0.3840 1.2321 0.1459 0.064 Uiso 1 1 calc R U . . .
C53 C 0.4070(6) 1.0950(8) 0.1928(6) 0.051(3) Uani 1 1 d . . . . .
H53 H 0.4113 1.1248 0.2354 0.061 Uiso 1 1 calc R U . . .
C54 C 0.4167(5) 0.9886(7) 0.1842(5) 0.041(2) Uani 1 1 d . . . . .
H54 H 0.4291 0.9465 0.2208 0.049 Uiso 1 1 calc R U . . .
C55 C 0.2207(5) 0.8055(7) 0.0336(4) 0.036(2) Uani 1 1 d . . . . .
C56 C 0.1638(5) 0.7742(8) 0.0671(5) 0.039(2) Uani 1 1 d . . . . .
H56 H 0.1644 0.7087 0.0894 0.047 Uiso 1 1 calc R U . . .
C57 C 0.1058(5) 0.8351(9) 0.0692(6) 0.049(3) Uani 1 1 d . . . . .
H57 H 0.0669 0.8111 0.0916 0.059 Uiso 1 1 calc R U . . .
C58 C 0.1062(6) 0.9309(10) 0.0383(5) 0.052(3) Uani 1 1 d . . . . .
H58 H 0.0674 0.9745 0.0402 0.063 Uiso 1 1 calc R U . . .
C59 C 0.1619(6) 0.9648(9) 0.0046(5) 0.050(3) Uani 1 1 d . . . . .
H59 H 0.1612 1.0306 -0.0174 0.060 Uiso 1 1 calc R U . . .
C60 C 0.2192(5) 0.9025(7) 0.0026(5) 0.039(2) Uani 1 1 d . . . . .
H60 H 0.2579 0.9266 -0.0201 0.047 Uiso 1 1 calc R U . . .
C61 C 0.2200(5) 0.4013(7) 0.0377(5) 0.038(2) Uani 1 1 d . . . . .
C62 C 0.2226(6) 0.3010(8) 0.0623(5) 0.043(2) Uani 1 1 d . . . . .
H62 H 0.2652 0.2711 0.0729 0.051 Uiso 1 1 calc R U . . .
C63 C 0.1640(6) 0.2413(8) 0.0723(5) 0.046(2) Uani 1 1 d . . . . .
H63 H 0.1677 0.1712 0.0881 0.056 Uiso 1 1 calc R U . . .
C64 C 0.1029(7) 0.2825(11) 0.0598(7) 0.070(4) Uani 1 1 d . . . . .
H64 H 0.0634 0.2421 0.0669 0.085 Uiso 1 1 calc R U . . .
C65 C 0.0982(7) 0.3848(13) 0.0364(10) 0.092(6) Uani 1 1 d . . . . .
H65 H 0.0552 0.4147 0.0275 0.110 Uiso 1 1 calc R U . . .
C66 C 0.1563(6) 0.4433(10) 0.0261(8) 0.066(4) Uani 1 1 d . . . . .
H66 H 0.1524 0.5136 0.0108 0.079 Uiso 1 1 calc R U . . .
C67 C 0.3763(5) 0.2755(7) -0.0883(5) 0.037(2) Uani 1 1 d . . . . .
C68 C 0.3111(5) 0.2300(8) -0.0915(5) 0.039(2) Uani 1 1 d . . . . .
H68 H 0.2724 0.2737 -0.0887 0.047 Uiso 1 1 calc R U . . .
C69 C 0.3033(6) 0.1224(8) -0.0989(5) 0.044(2) Uani 1 1 d . . . . .
H69 H 0.2595 0.0924 -0.1010 0.053 Uiso 1 1 calc R U . . .
C70 C 0.3601(6) 0.0583(8) -0.1031(5) 0.050(3) Uani 1 1 d . . . . .
H70 H 0.3549 -0.0155 -0.1080 0.060 Uiso 1 1 calc R U . . .
C71 C 0.4223(6) 0.1004(8) -0.1003(6) 0.052(3) Uani 1 1 d . . . . .
H71 H 0.4606 0.0558 -0.1034 0.062 Uiso 1 1 calc R U . . .
C72 C 0.4314(5) 0.2084(7) -0.0928(5) 0.043(2) Uani 1 1 d . . . . .
H72 H 0.4757 0.2364 -0.0907 0.052 Uiso 1 1 calc R U . . .
O25 O 0.2527(6) 0.3819(7) 0.6390(5) 0.092(3) Uani 1 1 d D . . . .
H25O H 0.2343 0.3306 0.6143 0.138 Uiso 1 1 d R U . A .
C73 C 0.3006(11) 0.3470(16) 0.6867(13) 0.092(3) Uani 0.6 1 d D . P A 1
H73A H 0.3037 0.3990 0.7228 0.111 Uiso 0.6 1 calc R U P A 1
H73B H 0.3456 0.3410 0.6663 0.111 Uiso 0.6 1 calc R U P A 1
C74 C 0.2797(14) 0.2406(14) 0.7143(12) 0.092(3) Uani 0.6 1 d D . P A 1
H74A H 0.3133 0.2170 0.7465 0.138 Uiso 0.6 1 calc R U P A 1
H74B H 0.2765 0.1894 0.6785 0.138 Uiso 0.6 1 calc R U P A 1
H74C H 0.2357 0.2472 0.7356 0.138 Uiso 0.6 1 calc R U P A 1
C73A C 0.2850(16) 0.315(2) 0.6857(10) 0.092(3) Uani 0.4 1 d D . P A 2
H73C H 0.3339 0.3302 0.6872 0.111 Uiso 0.4 1 calc R U P A 2
H73D H 0.2793 0.2403 0.6721 0.111 Uiso 0.4 1 calc R U P A 2
C74A C 0.255(2) 0.331(3) 0.7534(7) 0.092(3) Uani 0.4 1 d D . P A 2
H74D H 0.2772 0.2847 0.7851 0.138 Uiso 0.4 1 calc R U P A 2
H74E H 0.2064 0.3141 0.7518 0.138 Uiso 0.4 1 calc R U P A 2
H74F H 0.2606 0.4042 0.7668 0.138 Uiso 0.4 1 calc R U P A 2
O26 O 0.2322(7) 0.6146(14) 0.7185(7) 0.075(3) Uani 0.6 1 d D . P B 1
H26O H 0.2312 0.6093 0.7625 0.113 Uiso 0.6 1 d R U P B 1
C75 C 0.2989(8) 0.655(2) 0.7112(7) 0.075(3) Uani 0.6 1 d D . P B 1
H75A H 0.3311 0.6116 0.7366 0.090 Uiso 0.6 1 calc R U P B 1
H75B H 0.3010 0.7279 0.7286 0.090 Uiso 0.6 1 calc R U P B 1
C76 C 0.3183(10) 0.655(2) 0.6389(8) 0.075(3) Uani 0.6 1 d D . P B 1
H76A H 0.2786 0.6391 0.6120 0.113 Uiso 0.6 1 calc R U P B 1
H76B H 0.3531 0.6018 0.6314 0.113 Uiso 0.6 1 calc R U P B 1
H76C H 0.3359 0.7244 0.6269 0.113 Uiso 0.6 1 calc R U P B 1
O27 O 0.2547(13) 0.651(2) 0.6832(12) 0.075(3) Uani 0.4 1 d . . P B 2
H27A H 0.2634 0.6339 0.7253 0.113 Uiso 0.4 1 d R U P B 2
H27B H 0.2326 0.7127 0.6857 0.113 Uiso 0.4 1 d R U P B 2
O28 O 0.1775(6) 0.4070(9) 0.2791(5) 0.062(2) Uani 0.7 1 d D . P C 1
H28O H 0.1857 0.4546 0.3109 0.092 Uiso 0.7 1 d R U P C 1
C77 C 0.1453(8) 0.4310(10) 0.2180(6) 0.062(2) Uani 0.7 1 d D . P C 1
H77A H 0.0958 0.4260 0.2229 0.074 Uiso 0.7 1 calc R U P C 1
H77B H 0.1593 0.3795 0.1843 0.074 Uiso 0.7 1 calc R U P C 1
C78 C 0.1644(10) 0.5416(10) 0.1961(7) 0.062(2) Uani 0.7 1 d D . P C 1
H78A H 0.1420 0.5576 0.1543 0.092 Uiso 0.7 1 calc R U P C 1
H78B H 0.2134 0.5458 0.1906 0.092 Uiso 0.7 1 calc R U P C 1
H78C H 0.1502 0.5924 0.2294 0.092 Uiso 0.7 1 calc R U P C 1
O28A O 0.1351(16) 0.410(2) 0.2498(12) 0.062(2) Uani 0.3 1 d D . P C 2
H28A H 0.1167 0.4617 0.2735 0.092 Uiso 0.3 1 d R U P C 2
C77A C 0.109(2) 0.424(2) 0.1849(13) 0.062(2) Uani 0.3 1 d D . P C 2
H77C H 0.0597 0.4132 0.1847 0.074 Uiso 0.3 1 calc R U P C 2
H77D H 0.1295 0.3720 0.1549 0.074 Uiso 0.3 1 calc R U P C 2
C78A C 0.125(2) 0.535(2) 0.1610(16) 0.062(2) Uani 0.3 1 d D . P C 2
H78D H 0.1091 0.5433 0.1157 0.092 Uiso 0.3 1 calc R U P C 2
H78E H 0.1738 0.5466 0.1630 0.092 Uiso 0.3 1 calc R U P C 2
H78F H 0.1023 0.5863 0.1892 0.092 Uiso 0.3 1 calc R U P C 2
N1 N 0.1826(5) 0.1279(8) 0.2474(5) 0.055(2) Uani 1 1 d . . . . .
C79 C 0.2071(5) 0.0658(9) 0.2135(5) 0.047(2) Uani 1 1 d . . . . .
C80 C 0.2363(7) -0.0114(11) 0.1700(6) 0.063(3) Uani 1 1 d . . . . .
H80A H 0.2727 0.0211 0.1449 0.095 Uiso 1 1 calc R U . . .
H80B H 0.2015 -0.0376 0.1398 0.095 Uiso 1 1 calc R U . . .
H80C H 0.2544 -0.0699 0.1960 0.095 Uiso 1 1 calc R U . . .
O29 O 0.3535(5) 0.6169(6) 0.2441(5) 0.076(3) Uani 1 1 d D . . . .
H29O H 0.3811 0.6666 0.2278 0.114 Uiso 1 1 d R U . . .
C81 C 0.3154(8) 0.6575(10) 0.2975(5) 0.085(5) Uani 1 1 d D . . . .
H81A H 0.3450 0.6657 0.3365 0.102 Uiso 1 1 calc R U . . .
H81B H 0.2790 0.6076 0.3088 0.102 Uiso 1 1 calc R U . . .
C82 C 0.2850(8) 0.7635(10) 0.2792(8) 0.089(5) Uani 1 1 d D . . . .
H82A H 0.2600 0.7569 0.2378 0.133 Uiso 1 1 calc R U . . .
H82B H 0.3211 0.8154 0.2742 0.133 Uiso 1 1 calc R U . . .
H82C H 0.2543 0.7863 0.3139 0.133 Uiso 1 1 calc R U . . .
O30 O 0.3074(10) 0.3548(17) 0.2379(9) 0.104(4) Uani 0.65 1 d D . P D 1
H30O H 0.2657 0.3714 0.2513 0.156 Uiso 0.65 1 d R U P D 1
C83 C 0.3433(14) 0.3062(14) 0.2907(11) 0.104(4) Uani 0.65 1 d D . P D 1
H83A H 0.3874 0.2804 0.2749 0.125 Uiso 0.65 1 calc R U P D 1
H83B H 0.3174 0.2452 0.3071 0.125 Uiso 0.65 1 calc R U P D 1
C84 C 0.3544(13) 0.384(2) 0.3463(10) 0.104(4) Uani 0.65 1 d D . P D 1
H84A H 0.3795 0.3504 0.3820 0.156 Uiso 0.65 1 calc R U P D 1
H84B H 0.3107 0.4085 0.3626 0.156 Uiso 0.65 1 calc R U P D 1
H84C H 0.3801 0.4447 0.3300 0.156 Uiso 0.65 1 calc R U P D 1
O30A O 0.2804(18) 0.387(3) 0.2365(17) 0.104(4) Uani 0.35 1 d D . P D 2
H30A H 0.2354 0.3895 0.2309 0.156 Uiso 0.35 1 d R U P D 2
C83A C 0.2882(15) 0.349(4) 0.3020(17) 0.104(4) Uani 0.35 1 d D . P D 2
H83C H 0.2671 0.2786 0.3057 0.125 Uiso 0.35 1 calc R U P D 2
H83D H 0.2654 0.3968 0.3330 0.125 Uiso 0.35 1 calc R U P D 2
C84A C 0.3628(18) 0.341(4) 0.320(2) 0.104(4) Uani 0.35 1 d D . P D 2
H84D H 0.3678 0.3161 0.3648 0.156 Uiso 0.35 1 calc R U P D 2
H84E H 0.3837 0.4107 0.3156 0.156 Uiso 0.35 1 calc R U P D 2
H84F H 0.3850 0.2919 0.2897 0.156 Uiso 0.35 1 calc R U P D 2
O31 O 0.2280(6) 0.5878(10) -0.1427(6) 0.048(2) Uani 0.6 1 d . . P E 1
H31A H 0.2421 0.5334 -0.1180 0.071 Uiso 0.6 1 d R U P E 1
H31B H 0.2277 0.5628 -0.1840 0.071 Uiso 0.6 1 d R U P E 1
O31A O 0.2831(9) 0.5943(15) -0.1847(9) 0.048(2) Uani 0.4 1 d . . P E 2
H31C H 0.3157 0.5456 -0.1800 0.071 Uiso 0.4 1 d R U P E 2
H31D H 0.2473 0.5665 -0.1641 0.071 Uiso 0.4 1 d R U P E 2
N2 N 0.2472(5) 0.8703(9) -0.1800(5) 0.059(3) Uani 1 1 d . . . . .
C85 C 0.2171(6) 0.9354(10) -0.2073(6) 0.051(3) Uani 1 1 d . . . . .
C86 C 0.1782(8) 1.0130(13) -0.2414(7) 0.076(4) Uani 1 1 d . . . . .
H86A H 0.1507 0.9789 -0.2754 0.114 Uiso 1 1 calc R U . . .
H86B H 0.2084 1.0641 -0.2617 0.114 Uiso 1 1 calc R U . . .
H86C H 0.1486 1.0491 -0.2103 0.114 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O11 1.902(7) . ?
Cu1 O7 1.920(6) . ?
Cu1 O12 1.954(6) . ?
Cu1 O12 1.954(7) 2_556 ?
Cu2 O8 1.905(6) 2_556 ?
Cu2 O10 1.905(7) . ?
Cu2 O9 1.942(6) . ?
Cu2 O9 1.959(7) 2_556 ?
Cu3 O19 1.901(7) . ?
Cu3 O23 1.931(6) . ?
Cu3 O24 1.952(7) 2_655 ?
Cu3 O24 1.953(6) . ?
Cu4 O20 1.908(6) . ?
Cu4 O22 1.917(6) 2_655 ?
Cu4 O21 1.950(7) 2_655 ?
Cu4 O21 1.960(7) . ?
Si1 O7 1.591(7) . ?
Si1 O1 1.621(7) . ?
Si1 O6 1.648(7) 2_556 ?
Si1 C1 1.886(10) . ?
Si2 O8 1.584(7) . ?
Si2 O1 1.625(7) . ?
Si2 O2 1.637(7) . ?
Si2 C7 1.859(10) . ?
Si3 O9 1.610(7) . ?
Si3 O2 1.628(7) . ?
Si3 O3 1.629(7) . ?
Si3 C13 1.855(11) . ?
Si4 O10 1.594(7) . ?
Si4 O4 1.616(7) . ?
Si4 O3 1.649(7) . ?
Si4 C19 1.862(9) . ?
Si5 O11 1.589(7) . ?
Si5 O4 1.635(7) . ?
Si5 O5 1.652(7) . ?
Si5 C25 1.861(11) . ?
Si6 O12 1.603(7) . ?
Si6 O5 1.635(7) . ?
Si6 O6 1.636(7) . ?
Si6 C31 1.867(10) . ?
Si7 O19 1.592(7) . ?
Si7 O13 1.637(7) . ?
Si7 O18 1.658(6) 2_655 ?
Si7 C37 1.865(11) . ?
Si8 O20 1.583(7) . ?
Si8 O13 1.619(7) . ?
Si8 O14 1.644(7) . ?
Si8 C43 1.871(9) . ?
Si9 O21 1.608(7) . ?
Si9 O15 1.633(7) . ?
Si9 O14 1.646(7) . ?
Si9 C49 1.853(10) . ?
Si10 O22 1.581(6) . ?
Si10 O16 1.625(7) . ?
Si10 O15 1.635(7) . ?
Si10 C55 1.876(10) . ?
Si11 O23 1.585(7) . ?
Si11 O16 1.625(7) . ?
Si11 O17 1.658(7) . ?
Si11 C61 1.873(10) . ?
Si12 O24 1.609(7) . ?
Si12 O18 1.625(6) . ?
Si12 O17 1.639(7) . ?
Si12 C67 1.864(9) . ?
Na1 O26 2.214(16) . ?
Na1 O7 2.232(8) . ?
Na1 O11 2.253(8) . ?
Na1 O25 2.271(12) . ?
Na1 O27 2.29(2) . ?
Na2 O10 2.238(7) . ?
Na2 O28 2.238(12) . ?
Na2 O8 2.242(8) 2_556 ?
Na2 N1 2.356(11) . ?
Na2 O28A 2.39(3) . ?
Na3 O30 2.19(2) . ?
Na3 O19 2.231(8) . ?
Na3 O30A 2.25(4) . ?
Na3 O29 2.252(10) . ?
Na3 O23 2.253(8) . ?
Na4 O31A 2.15(2) . ?
Na4 O22 2.242(7) . ?
Na4 O20 2.258(8) 2_655 ?
Na4 N2 2.331(12) . ?
Na4 O31 2.531(14) . ?
C1 C6 1.344(14) . ?
C1 C2 1.416(13) . ?
C2 C3 1.372(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.412(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.353(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(14) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.383(14) . ?
C7 C12 1.406(14) . ?
C8 C9 1.425(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.325(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(15) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.383(13) . ?
C13 C18 1.429(14) . ?
C14 C15 1.395(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.419(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(14) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.383(14) . ?
C19 C20 1.417(14) . ?
C20 C21 1.394(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.332(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(15) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.371(15) . ?
C25 C30 1.399(15) . ?
C26 C27 1.404(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.41(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.32(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(17) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.393(14) . ?
C31 C32 1.394(13) . ?
C32 C33 1.394(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.364(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.417(17) . ?
C34 H34 0.9500 . ?
C35 C36 1.399(14) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.385(17) . ?
C37 C42 1.418(16) . ?
C38 C39 1.392(19) . ?
C38 H38 0.9500 . ?
C39 C40 1.48(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.33(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(17) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.381(13) . ?
C43 C44 1.387(14) . ?
C44 C45 1.395(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.363(17) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(17) . ?
C46 H46 0.9500 . ?
C47 C48 1.393(15) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.406(13) . ?
C49 C54 1.406(14) . ?
C50 C51 1.405(14) . ?
C50 H50 0.9500 . ?
C51 C52 1.386(16) . ?
C51 H51 0.9500 . ?
C52 C53 1.388(16) . ?
C52 H52 0.9500 . ?
C53 C54 1.379(14) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.381(13) . ?
C55 C60 1.386(13) . ?
C56 C57 1.389(14) . ?
C56 H56 0.9500 . ?
C57 C58 1.372(16) . ?
C57 H57 0.9500 . ?
C58 C59 1.376(16) . ?
C58 H58 0.9500 . ?
C59 C60 1.386(14) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.372(13) . ?
C61 C66 1.392(15) . ?
C62 C63 1.404(14) . ?
C62 H62 0.9500 . ?
C63 C64 1.344(18) . ?
C63 H63 0.9500 . ?
C64 C65 1.389(19) . ?
C64 H64 0.9500 . ?
C65 C66 1.389(17) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.390(13) . ?
C67 C68 1.418(14) . ?
C68 C69 1.387(14) . ?
C68 H68 0.9500 . ?
C69 C70 1.394(16) . ?
C69 H69 0.9500 . ?
C70 C71 1.346(16) . ?
C70 H70 0.9500 . ?
C71 C72 1.394(14) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
O25 C73 1.428(4) . ?
O25 C73A 1.430(4) . ?
O25 H25O 0.8999 . ?
C73 C74 1.524(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C73A C74A 1.524(4) . ?
C73A H73C 0.9900 . ?
C73A H73D 0.9900 . ?
C74A H74D 0.9800 . ?
C74A H74E 0.9800 . ?
C74A H74F 0.9800 . ?
O26 C75 1.430(4) . ?
O26 H26O 0.9003 . ?
C75 C76 1.525(4) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
O27 H27A 0.8999 . ?
O27 H27B 0.8999 . ?
O28 C77 1.430(4) . ?
O28 H28O 0.9001 . ?
C77 C78 1.525(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O28A C77A 1.429(4) . ?
O28A H28A 0.9000 . ?
C77A C78A 1.525(4) . ?
C77A H77C 0.9900 . ?
C77A H77D 0.9900 . ?
C78A H78D 0.9800 . ?
C78A H78E 0.9800 . ?
C78A H78F 0.9800 . ?
N1 C79 1.159(14) . ?
C79 C80 1.445(16) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
O29 C81 1.426(4) . ?
O29 H29O 0.9001 . ?
C81 C82 1.522(4) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
O30 C83 1.427(4) . ?
O30 H30O 0.8999 . ?
C83 C84 1.522(4) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
O30A C83A 1.430(4) . ?
O30A H30A 0.9001 . ?
C83A C84A 1.524(4) . ?
C83A H83C 0.9900 . ?
C83A H83D 0.9900 . ?
C84A H84D 0.9800 . ?
C84A H84E 0.9800 . ?
C84A H84F 0.9800 . ?
O31 H31A 0.9000 . ?
O31 H31B 0.9000 . ?
O31A H31C 0.9000 . ?
O31A H31D 0.9002 . ?
N2 C85 1.161(15) . ?
C85 C86 1.430(18) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?

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
O11 Cu1 O7 91.7(3) . . ?
O11 Cu1 O12 94.5(3) . . ?
O7 Cu1 O12 172.7(3) . . ?
O11 Cu1 O12 172.5(3) . 2_556 ?
O7 Cu1 O12 95.4(3) . 2_556 ?
O12 Cu1 O12 78.6(3) . 2_556 ?
O8 Cu2 O10 91.0(3) 2_556 . ?
O8 Cu2 O9 173.8(3) 2_556 . ?
O10 Cu2 O9 95.2(3) . . ?
O8 Cu2 O9 94.8(3) 2_556 2_556 ?
O10 Cu2 O9 173.8(3) . 2_556 ?
O9 Cu2 O9 79.0(3) . 2_556 ?
O19 Cu3 O23 91.4(3) . . ?
O19 Cu3 O24 94.8(3) . 2_655 ?
O23 Cu3 O24 172.6(3) . 2_655 ?
O19 Cu3 O24 173.1(3) . . ?
O23 Cu3 O24 95.1(3) . . ?
O24 Cu3 O24 78.9(3) 2_655 . ?
O20 Cu4 O22 91.3(3) . 2_655 ?
O20 Cu4 O21 174.1(3) . 2_655 ?
O22 Cu4 O21 94.4(3) 2_655 2_655 ?
O20 Cu4 O21 94.9(3) . . ?
O22 Cu4 O21 173.8(3) 2_655 . ?
O21 Cu4 O21 79.4(3) 2_655 . ?
O7 Si1 O1 113.9(4) . . ?
O7 Si1 O6 110.7(3) . 2_556 ?
O1 Si1 O6 106.8(4) . 2_556 ?
O7 Si1 C1 112.1(4) . . ?
O1 Si1 C1 105.3(4) . . ?
O6 Si1 C1 107.7(4) 2_556 . ?
O8 Si2 O1 114.6(4) . . ?
O8 Si2 O2 110.3(3) . . ?
O1 Si2 O2 107.0(4) . . ?
O8 Si2 C7 111.0(4) . . ?
O1 Si2 C7 104.9(4) . . ?
O2 Si2 C7 108.7(4) . . ?
O9 Si3 O2 109.5(4) . . ?
O9 Si3 O3 110.5(3) . . ?
O2 Si3 O3 107.0(4) . . ?
O9 Si3 C13 111.8(4) . . ?
O2 Si3 C13 109.4(4) . . ?
O3 Si3 C13 108.5(4) . . ?
O10 Si4 O4 113.4(4) . . ?
O10 Si4 O3 111.2(3) . . ?
O4 Si4 O3 106.1(4) . . ?
O10 Si4 C19 111.1(4) . . ?
O4 Si4 C19 106.1(4) . . ?
O3 Si4 C19 108.6(4) . . ?
O11 Si5 O4 114.1(4) . . ?
O11 Si5 O5 110.3(3) . . ?
O4 Si5 O5 106.6(4) . . ?
O11 Si5 C25 111.0(4) . . ?
O4 Si5 C25 105.7(4) . . ?
O5 Si5 C25 108.8(4) . . ?
O12 Si6 O5 109.4(4) . . ?
O12 Si6 O6 110.9(4) . . ?
O5 Si6 O6 106.2(3) . . ?
O12 Si6 C31 112.0(4) . . ?
O5 Si6 C31 110.4(4) . . ?
O6 Si6 C31 107.8(4) . . ?
O19 Si7 O13 113.8(4) . . ?
O19 Si7 O18 110.4(3) . 2_655 ?
O13 Si7 O18 106.7(3) . 2_655 ?
O19 Si7 C37 111.3(5) . . ?
O13 Si7 C37 105.0(4) . . ?
O18 Si7 C37 109.4(4) 2_655 . ?
O20 Si8 O13 114.1(4) . . ?
O20 Si8 O14 111.2(3) . . ?
O13 Si8 O14 105.7(4) . . ?
O20 Si8 C43 110.8(4) . . ?
O13 Si8 C43 105.9(4) . . ?
O14 Si8 C43 108.8(4) . . ?
O21 Si9 O15 108.6(4) . . ?
O21 Si9 O14 110.5(3) . . ?
O15 Si9 O14 106.7(3) . . ?
O21 Si9 C49 112.7(4) . . ?
O15 Si9 C49 110.5(4) . . ?
O14 Si9 C49 107.7(4) . . ?
O22 Si10 O16 115.0(4) . . ?
O22 Si10 O15 110.7(3) . . ?
O16 Si10 O15 106.3(4) . . ?
O22 Si10 C55 110.5(4) . . ?
O16 Si10 C55 104.7(4) . . ?
O15 Si10 C55 109.4(4) . . ?
O23 Si11 O16 113.4(4) . . ?
O23 Si11 O17 111.6(3) . . ?
O16 Si11 O17 107.0(4) . . ?
O23 Si11 C61 112.3(4) . . ?
O16 Si11 C61 105.3(4) . . ?
O17 Si11 C61 106.7(4) . . ?
O24 Si12 O18 109.7(4) . . ?
O24 Si12 O17 110.8(4) . . ?
O18 Si12 O17 106.2(3) . . ?
O24 Si12 C67 111.3(4) . . ?
O18 Si12 C67 110.9(4) . . ?
O17 Si12 C67 107.7(4) . . ?
O26 Na1 O7 107.9(5) . . ?
O26 Na1 O11 145.2(5) . . ?
O7 Na1 O11 75.4(3) . . ?
O26 Na1 O25 98.6(6) . . ?
O7 Na1 O25 134.1(4) . . ?
O11 Na1 O25 103.0(4) . . ?
O7 Na1 O27 117.9(8) . . ?
O11 Na1 O27 122.4(7) . . ?
O25 Na1 O27 101.9(8) . . ?
O10 Na2 O28 114.8(4) . . ?
O10 Na2 O8 74.7(3) . 2_556 ?
O28 Na2 O8 120.3(4) . 2_556 ?
O10 Na2 N1 121.2(4) . . ?
O28 Na2 N1 103.6(4) . . ?
O8 Na2 N1 121.3(4) 2_556 . ?
O10 Na2 O28A 130.7(7) . . ?
O8 Na2 O28A 102.0(8) 2_556 . ?
N1 Na2 O28A 102.7(7) . . ?
O30 Na3 O19 126.3(6) . . ?
O19 Na3 O30A 143.7(10) . . ?
O30 Na3 O29 102.4(5) . . ?
O19 Na3 O29 104.2(4) . . ?
O30A Na3 O29 92.9(10) . . ?
O30 Na3 O23 115.4(6) . . ?
O19 Na3 O23 75.4(3) . . ?
O30A Na3 O23 115.1(10) . . ?
O29 Na3 O23 133.1(4) . . ?
O31A Na4 O22 127.4(5) . . ?
O31A Na4 O20 111.1(5) . 2_655 ?
O22 Na4 O20 74.9(3) . 2_655 ?
O31A Na4 N2 106.1(5) . . ?
O22 Na4 N2 117.4(4) . . ?
O20 Na4 N2 116.8(4) 2_655 . ?
O22 Na4 O31 108.3(4) . . ?
O20 Na4 O31 138.5(4) 2_655 . ?
N2 Na4 O31 98.8(4) . . ?
Si1 O1 Si2 145.5(4) . . ?
Si3 O2 Si2 129.4(4) . . ?
Si3 O3 Si4 127.4(4) . . ?
Si4 O4 Si5 142.9(5) . . ?
Si6 O5 Si5 128.5(4) . . ?
Si6 O6 Si1 127.1(4) . 2_556 ?
Si1 O7 Cu1 131.4(4) . . ?
Si1 O7 Na1 123.6(4) . . ?
Cu1 O7 Na1 96.3(3) . . ?
Si2 O8 Cu2 133.9(4) . 2_556 ?
Si2 O8 Na2 126.1(4) . 2_556 ?
Cu2 O8 Na2 97.1(3) 2_556 2_556 ?
Si3 O9 Cu2 129.3(4) . . ?
Si3 O9 Cu2 129.0(4) . 2_556 ?
Cu2 O9 Cu2 100.7(3) . 2_556 ?
Si4 O10 Cu2 132.9(4) . . ?
Si4 O10 Na2 125.1(4) . . ?
Cu2 O10 Na2 97.2(3) . . ?
Si5 O11 Cu1 135.0(4) . . ?
Si5 O11 Na1 127.3(4) . . ?
Cu1 O11 Na1 96.2(3) . . ?
Si6 O12 Cu1 127.7(4) . 2_556 ?
Si6 O12 Cu1 129.0(4) . . ?
Cu1 O12 Cu1 101.3(3) 2_556 . ?
Si8 O13 Si7 140.1(4) . . ?
Si8 O14 Si9 127.2(4) . . ?
Si9 O15 Si10 129.0(4) . . ?
Si10 O16 Si11 143.0(5) . . ?
Si12 O17 Si11 126.0(4) . . ?
Si12 O18 Si7 128.6(4) . 2_655 ?
Si7 O19 Cu3 134.9(4) . . ?
Si7 O19 Na3 126.6(4) . . ?
Cu3 O19 Na3 97.3(3) . . ?
Si8 O20 Cu4 134.2(4) . . ?
Si8 O20 Na4 125.0(4) . 2_655 ?
Cu4 O20 Na4 96.6(3) . 2_655 ?
Si9 O21 Cu4 129.6(4) . 2_655 ?
Si9 O21 Cu4 128.6(4) . . ?
Cu4 O21 Cu4 100.4(3) 2_655 . ?
Si10 O22 Cu4 133.6(4) . 2_655 ?
Si10 O22 Na4 126.0(4) . . ?
Cu4 O22 Na4 96.9(3) 2_655 . ?
Si11 O23 Cu3 131.2(4) . . ?
Si11 O23 Na3 124.6(4) . . ?
Cu3 O23 Na3 95.7(3) . . ?
Si12 O24 Cu3 128.9(4) . 2_655 ?
Si12 O24 Cu3 128.1(4) . . ?
Cu3 O24 Cu3 101.0(3) 2_655 . ?
C6 C1 C2 117.4(9) . . ?
C6 C1 Si1 122.8(8) . . ?
C2 C1 Si1 119.7(8) . . ?
C3 C2 C1 121.2(11) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 118.8(11) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 120.0(10) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.8(10) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 122.8(10) . . ?
C1 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
C8 C7 C12 117.7(10) . . ?
C8 C7 Si2 122.5(8) . . ?
C12 C7 Si2 119.8(8) . . ?
C7 C8 C9 120.2(11) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.6(11) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.8(11) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 120.1(12) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 120.6(11) . . ?
C11 C12 H12 119.7 . . ?
C7 C12 H12 119.7 . . ?
C14 C13 C18 118.0(10) . . ?
C14 C13 Si3 120.9(8) . . ?
C18 C13 Si3 121.1(7) . . ?
C13 C14 C15 121.8(10) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C14 C15 C16 120.1(10) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 119.1(10) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 120.1(10) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.9(10) . . ?
C17 C18 H18 119.5 . . ?
C13 C18 H18 119.5 . . ?
C24 C19 C20 116.3(9) . . ?
C24 C19 Si4 123.9(8) . . ?
C20 C19 Si4 119.8(8) . . ?
C21 C20 C19 120.0(11) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 122.2(12) . . ?
C22 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 119.3(11) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 119.6(12) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C19 122.6(11) . . ?
C23 C24 H24 118.7 . . ?
C19 C24 H24 118.7 . . ?
C26 C25 C30 117.5(11) . . ?
C26 C25 Si5 122.6(9) . . ?
C30 C25 Si5 119.9(8) . . ?
C25 C26 C27 121.9(14) . . ?
C25 C26 H26 119.0 . . ?
C27 C26 H26 119.0 . . ?
C26 C27 C28 118.4(15) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C29 C28 C27 119.8(13) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 122.0(13) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C25 120.3(12) . . ?
C29 C30 H30 119.9 . . ?
C25 C30 H30 119.9 . . ?
C36 C31 C32 118.1(9) . . ?
C36 C31 Si6 120.6(7) . . ?
C32 C31 Si6 121.3(8) . . ?
C33 C32 C31 121.0(11) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 121.0(11) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 119.4(10) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 119.1(10) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C31 C36 C35 121.4(10) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C38 C37 C42 118.1(11) . . ?
C38 C37 Si7 122.4(9) . . ?
C42 C37 Si7 119.4(8) . . ?
C37 C38 C39 123.4(15) . . ?
C37 C38 H38 118.3 . . ?
C39 C38 H38 118.3 . . ?
C38 C39 C40 116.0(16) . . ?
C38 C39 H39 122.0 . . ?
C40 C39 H39 122.0 . . ?
C41 C40 C39 119.8(14) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 123.1(15) . . ?
C40 C41 H41 118.5 . . ?
C42 C41 H41 118.5 . . ?
C41 C42 C37 119.4(13) . . ?
C41 C42 H42 120.3 . . ?
C37 C42 H42 120.3 . . ?
C48 C43 C44 116.8(9) . . ?
C48 C43 Si8 123.2(7) . . ?
C44 C43 Si8 120.1(7) . . ?
C43 C44 C45 122.4(11) . . ?
C43 C44 H44 118.8 . . ?
C45 C44 H44 118.8 . . ?
C46 C45 C44 119.8(11) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 118.9(10) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C46 C47 C48 121.1(11) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C43 C48 C47 121.0(11) . . ?
C43 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C50 C49 C54 118.0(9) . . ?
C50 C49 Si9 120.0(8) . . ?
C54 C49 Si9 122.0(7) . . ?
C51 C50 C49 119.9(10) . . ?
C51 C50 H50 120.0 . . ?
C49 C50 H50 120.0 . . ?
C52 C51 C50 120.8(10) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 119.4(10) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C54 C53 C52 120.5(11) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C49 121.4(10) . . ?
C53 C54 H54 119.3 . . ?
C49 C54 H54 119.3 . . ?
C56 C55 C60 117.8(9) . . ?
C56 C55 Si10 122.1(7) . . ?
C60 C55 Si10 120.0(7) . . ?
C55 C56 C57 122.3(10) . . ?
C55 C56 H56 118.8 . . ?
C57 C56 H56 118.8 . . ?
C58 C57 C56 118.3(10) . . ?
C58 C57 H57 120.8 . . ?
C56 C57 H57 120.8 . . ?
C57 C58 C59 121.0(10) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
C58 C59 C60 119.8(11) . . ?
C58 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C59 C60 C55 120.7(10) . . ?
C59 C60 H60 119.6 . . ?
C55 C60 H60 119.6 . . ?
C62 C61 C66 116.8(10) . . ?
C62 C61 Si11 122.6(8) . . ?
C66 C61 Si11 120.5(8) . . ?
C61 C62 C63 121.8(10) . . ?
C61 C62 H62 119.1 . . ?
C63 C62 H62 119.1 . . ?
C64 C63 C62 120.5(10) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 119.3(11) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C64 C65 C66 120.0(12) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 121.5(11) . . ?
C65 C66 H66 119.2 . . ?
C61 C66 H66 119.2 . . ?
C72 C67 C68 117.6(9) . . ?
C72 C67 Si12 121.5(8) . . ?
C68 C67 Si12 120.7(7) . . ?
C69 C68 C67 120.6(10) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C70 119.6(10) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C71 C70 C69 120.4(10) . . ?
C71 C70 H70 119.8 . . ?
C69 C70 H70 119.8 . . ?
C70 C71 C72 121.0(11) . . ?
C70 C71 H71 119.5 . . ?
C72 C71 H71 119.5 . . ?
C67 C72 C71 120.8(10) . . ?
C67 C72 H72 119.6 . . ?
C71 C72 H72 119.6 . . ?
C73 O25 Na1 131.2(15) . . ?
C73A O25 Na1 140.2(11) . . ?
C73 O25 H25O 114.9 . . ?
C73A O25 H25O 96.7 . . ?
Na1 O25 H25O 109.9 . . ?
O25 C73 C74 110.2(4) . . ?
O25 C73 H73A 109.6 . . ?
C74 C73 H73A 109.6 . . ?
O25 C73 H73B 109.6 . . ?
C74 C73 H73B 109.6 . . ?
H73A C73 H73B 108.1 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O25 C73A C74A 110.0(4) . . ?
O25 C73A H73C 109.7 . . ?
C74A C73A H73C 109.7 . . ?
O25 C73A H73D 109.7 . . ?
C74A C73A H73D 109.7 . . ?
H73C C73A H73D 108.2 . . ?
C73A C74A H74D 109.5 . . ?
C73A C74A H74E 109.5 . . ?
H74D C74A H74E 109.5 . . ?
C73A C74A H74F 109.5 . . ?
H74D C74A H74F 109.5 . . ?
H74E C74A H74F 109.5 . . ?
C75 O26 Na1 118.6(9) . . ?
C75 O26 H26O 99.0 . . ?
Na1 O26 H26O 135.5 . . ?
O26 C75 C76 109.8(4) . . ?
O26 C75 H75A 109.7 . . ?
C76 C75 H75A 109.7 . . ?
O26 C75 H75B 109.7 . . ?
C76 C75 H75B 109.7 . . ?
H75A C75 H75B 108.2 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
Na1 C76 H76B 103.2 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
Na1 C76 H76C 140.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Na1 O27 H27A 110.3 . . ?
Na1 O27 H27B 109.5 . . ?
H27A O27 H27B 104.5 . . ?
C77 O28 Na2 108.5(8) . . ?
C77 O28 H28O 124.0 . . ?
Na2 O28 H28O 113.4 . . ?
O28 C77 C78 109.9(4) . . ?
O28 C77 H77A 109.7 . . ?
C78 C77 H77A 109.7 . . ?
O28 C77 H77B 109.7 . . ?
C78 C77 H77B 109.7 . . ?
H77A C77 H77B 108.2 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77A O28A Na2 129.6(17) . . ?
C77A O28A H28A 104.8 . . ?
Na2 O28A H28A 107.3 . . ?
O28A C77A C78A 109.9(4) . . ?
O28A C77A H77C 109.7 . . ?
C78A C77A H77C 109.7 . . ?
O28A C77A H77D 109.7 . . ?
C78A C77A H77D 109.7 . . ?
H77C C77A H77D 108.2 . . ?
C77A C78A H78D 109.5 . . ?
C77A C78A H78E 109.5 . . ?
H78D C78A H78E 109.5 . . ?
C77A C78A H78F 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
C79 N1 Na2 178.7(10) . . ?
N1 C79 C80 178.6(13) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 O29 Na3 140.5(9) . . ?
C81 O29 H29O 110.7 . . ?
Na3 O29 H29O 108.5 . . ?
O29 C81 C82 110.2(4) . . ?
O29 C81 H81A 109.6 . . ?
C82 C81 H81A 109.6 . . ?
O29 C81 H81B 109.6 . . ?
C82 C81 H81B 109.6 . . ?
H81A C81 H81B 108.1 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C83 O30 Na3 117.6(16) . . ?
C83 O30 H30O 109.2 . . ?
Na3 O30 H30O 116.8 . . ?
O30 C83 C84 110.3(4) . . ?
O30 C83 H83A 109.6 . . ?
C84 C83 H83A 109.6 . . ?
O30 C83 H83B 109.6 . . ?
C84 C83 H83B 109.6 . . ?
Na3 C83 H83B 146.9 . . ?
H83A C83 H83B 108.1 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83A O30A Na3 125(2) . . ?
C83A O30A H30A 103.4 . . ?
Na3 O30A H30A 128.7 . . ?
O30A C83A C84A 109.9(4) . . ?
O30A C83A H83C 109.7 . . ?
C84A C83A H83C 109.7 . . ?
O30A C83A H83D 109.7 . . ?
C84A C83A H83D 109.7 . . ?
H83C C83A H83D 108.2 . . ?
C83A C84A H84D 109.5 . . ?
C83A C84A H84E 109.5 . . ?
H84D C84A H84E 109.5 . . ?
C83A C84A H84F 109.5 . . ?
H84D C84A H84F 109.5 . . ?
H84E C84A H84F 109.5 . . ?
Na4 O31 H31A 109.5 . . ?
Na4 O31 H31B 109.0 . . ?
H31A O31 H31B 104.5 . . ?
Na4 O31A H31C 109.6 . . ?
Na4 O31A H31D 108.7 . . ?
H31C O31A H31D 104.5 . . ?
C85 N2 Na4 174.7(10) . . ?
N2 C85 C86 178.0(14) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?

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 -55.1(9) . . . . ?
O6 Si1 O1 Si2 67.4(9) 2_556 . . . ?
C1 Si1 O1 Si2 -178.3(8) . . . . ?
O8 Si2 O1 Si1 -47.3(10) . . . . ?
O2 Si2 O1 Si1 75.3(9) . . . . ?
C7 Si2 O1 Si1 -169.3(8) . . . . ?
O9 Si3 O2 Si2 32.6(6) . . . . ?
O3 Si3 O2 Si2 152.4(5) . . . . ?
C13 Si3 O2 Si2 -90.2(6) . . . . ?
O8 Si2 O2 Si3 -5.3(7) . . . . ?
O1 Si2 O2 Si3 -130.6(5) . . . . ?
C7 Si2 O2 Si3 116.7(6) . . . . ?
O9 Si3 O3 Si4 -34.2(6) . . . . ?
O2 Si3 O3 Si4 -153.3(5) . . . . ?
C13 Si3 O3 Si4 88.8(6) . . . . ?
O10 Si4 O3 Si3 6.8(6) . . . . ?
O4 Si4 O3 Si3 130.6(5) . . . . ?
C19 Si4 O3 Si3 -115.7(5) . . . . ?
O10 Si4 O4 Si5 55.9(9) . . . . ?
O3 Si4 O4 Si5 -66.4(8) . . . . ?
C19 Si4 O4 Si5 178.2(7) . . . . ?
O11 Si5 O4 Si4 44.8(9) . . . . ?
O5 Si5 O4 Si4 -77.2(8) . . . . ?
C25 Si5 O4 Si4 167.1(8) . . . . ?
O12 Si6 O5 Si5 -33.2(6) . . . . ?
O6 Si6 O5 Si5 -152.9(5) . . . . ?
C31 Si6 O5 Si5 90.5(6) . . . . ?
O11 Si5 O5 Si6 6.0(6) . . . . ?
O4 Si5 O5 Si6 130.4(5) . . . . ?
C25 Si5 O5 Si6 -116.0(5) . . . . ?
O12 Si6 O6 Si1 34.3(6) . . . 2_556 ?
O5 Si6 O6 Si1 153.1(5) . . . 2_556 ?
C31 Si6 O6 Si1 -88.6(6) . . . 2_556 ?
O1 Si1 O7 Cu1 87.9(6) . . . . ?
O6 Si1 O7 Cu1 -32.4(7) 2_556 . . . ?
C1 Si1 O7 Cu1 -152.7(5) . . . . ?
O1 Si1 O7 Na1 -51.6(6) . . . . ?
O6 Si1 O7 Na1 -172.0(4) 2_556 . . . ?
C1 Si1 O7 Na1 67.7(6) . . . . ?
O1 Si2 O8 Cu2 96.1(6) . . . 2_556 ?
O2 Si2 O8 Cu2 -24.7(7) . . . 2_556 ?
C7 Si2 O8 Cu2 -145.3(5) . . . 2_556 ?
O1 Si2 O8 Na2 -60.2(6) . . . 2_556 ?
O2 Si2 O8 Na2 179.0(4) . . . 2_556 ?
C7 Si2 O8 Na2 58.4(6) . . . 2_556 ?
O2 Si3 O9 Cu2 155.0(5) . . . . ?
O3 Si3 O9 Cu2 37.4(6) . . . . ?
C13 Si3 O9 Cu2 -83.6(6) . . . . ?
O2 Si3 O9 Cu2 -38.4(6) . . . 2_556 ?
O3 Si3 O9 Cu2 -156.0(5) . . . 2_556 ?
C13 Si3 O9 Cu2 83.0(6) . . . 2_556 ?
O4 Si4 O10 Cu2 -93.9(6) . . . . ?
O3 Si4 O10 Cu2 25.6(7) . . . . ?
C19 Si4 O10 Cu2 146.7(5) . . . . ?
O4 Si4 O10 Na2 55.6(6) . . . . ?
O3 Si4 O10 Na2 175.1(4) . . . . ?
C19 Si4 O10 Na2 -63.8(6) . . . . ?
O4 Si5 O11 Cu1 -99.2(6) . . . . ?
O5 Si5 O11 Cu1 20.8(7) . . . . ?
C25 Si5 O11 Cu1 141.5(6) . . . . ?
O4 Si5 O11 Na1 62.7(6) . . . . ?
O5 Si5 O11 Na1 -177.4(4) . . . . ?
C25 Si5 O11 Na1 -56.7(6) . . . . ?
O5 Si6 O12 Cu1 -157.1(5) . . . 2_556 ?
O6 Si6 O12 Cu1 -40.3(6) . . . 2_556 ?
C31 Si6 O12 Cu1 80.2(6) . . . 2_556 ?
O5 Si6 O12 Cu1 42.3(6) . . . . ?
O6 Si6 O12 Cu1 159.2(5) . . . . ?
C31 Si6 O12 Cu1 -80.4(6) . . . . ?
O20 Si8 O13 Si7 -52.0(8) . . . . ?
O14 Si8 O13 Si7 70.5(7) . . . . ?
C43 Si8 O13 Si7 -174.1(7) . . . . ?
O19 Si7 O13 Si8 -48.1(8) . . . . ?
O18 Si7 O13 Si8 73.9(7) 2_655 . . . ?
C37 Si7 O13 Si8 -170.1(7) . . . . ?
O20 Si8 O14 Si9 -7.2(6) . . . . ?
O13 Si8 O14 Si9 -131.6(5) . . . . ?
C43 Si8 O14 Si9 115.1(5) . . . . ?
O21 Si9 O14 Si8 34.6(6) . . . . ?
O15 Si9 O14 Si8 152.4(4) . . . . ?
C49 Si9 O14 Si8 -88.9(5) . . . . ?
O21 Si9 O15 Si10 -34.4(6) . . . . ?
O14 Si9 O15 Si10 -153.5(5) . . . . ?
C49 Si9 O15 Si10 89.7(6) . . . . ?
O22 Si10 O15 Si9 6.6(7) . . . . ?
O16 Si10 O15 Si9 132.1(5) . . . . ?
C55 Si10 O15 Si9 -115.4(6) . . . . ?
O22 Si10 O16 Si11 44.0(10) . . . . ?
O15 Si10 O16 Si11 -78.8(9) . . . . ?
C55 Si10 O16 Si11 165.4(8) . . . . ?
O23 Si11 O16 Si10 59.5(9) . . . . ?
O17 Si11 O16 Si10 -64.0(9) . . . . ?
C61 Si11 O16 Si10 -177.3(8) . . . . ?
O24 Si12 O17 Si11 -36.4(6) . . . . ?
O18 Si12 O17 Si11 -155.5(4) . . . . ?
C67 Si12 O17 Si11 85.6(6) . . . . ?
O23 Si11 O17 Si12 4.7(6) . . . . ?
O16 Si11 O17 Si12 129.3(5) . . . . ?
C61 Si11 O17 Si12 -118.4(5) . . . . ?
O24 Si12 O18 Si7 33.4(6) . . . 2_655 ?
O17 Si12 O18 Si7 153.3(5) . . . 2_655 ?
C67 Si12 O18 Si7 -89.9(6) . . . 2_655 ?
O13 Si7 O19 Cu3 101.3(6) . . . . ?
O18 Si7 O19 Cu3 -18.6(7) 2_655 . . . ?
C37 Si7 O19 Cu3 -140.3(6) . . . . ?
O13 Si7 O19 Na3 -63.3(6) . . . . ?
O18 Si7 O19 Na3 176.8(4) 2_655 . . . ?
C37 Si7 O19 Na3 55.0(6) . . . . ?
O13 Si8 O20 Cu4 96.0(6) . . . . ?
O14 Si8 O20 Cu4 -23.5(7) . . . . ?
C43 Si8 O20 Cu4 -144.6(6) . . . . ?
O13 Si8 O20 Na4 -55.2(6) . . . 2_655 ?
O14 Si8 O20 Na4 -174.6(4) . . . 2_655 ?
C43 Si8 O20 Na4 64.2(6) . . . 2_655 ?
O15 Si9 O21 Cu4 40.8(6) . . . 2_655 ?
O14 Si9 O21 Cu4 157.5(5) . . . 2_655 ?
C49 Si9 O21 Cu4 -82.0(6) . . . 2_655 ?
O15 Si9 O21 Cu4 -156.0(5) . . . . ?
O14 Si9 O21 Cu4 -39.3(6) . . . . ?
C49 Si9 O21 Cu4 81.2(6) . . . . ?
O16 Si10 O22 Cu4 -96.5(6) . . . 2_655 ?
O15 Si10 O22 Cu4 23.9(7) . . . 2_655 ?
C55 Si10 O22 Cu4 145.3(5) . . . 2_655 ?
O16 Si10 O22 Na4 57.4(6) . . . . ?
O15 Si10 O22 Na4 177.8(4) . . . . ?
C55 Si10 O22 Na4 -60.8(6) . . . . ?
O16 Si11 O23 Cu3 -89.9(6) . . . . ?
O17 Si11 O23 Cu3 31.1(7) . . . . ?
C61 Si11 O23 Cu3 150.9(5) . . . . ?
O16 Si11 O23 Na3 49.9(6) . . . . ?
O17 Si11 O23 Na3 170.9(4) . . . . ?
C61 Si11 O23 Na3 -69.3(6) . . . . ?
O18 Si12 O24 Cu3 -41.1(6) . . . 2_655 ?
O17 Si12 O24 Cu3 -158.1(5) . . . 2_655 ?
C67 Si12 O24 Cu3 82.0(6) . . . 2_655 ?
O18 Si12 O24 Cu3 157.6(5) . . . . ?
O17 Si12 O24 Cu3 40.6(7) . . . . ?
C67 Si12 O24 Cu3 -79.3(6) . . . . ?
O7 Si1 C1 C6 33.7(10) . . . . ?
O1 Si1 C1 C6 158.1(9) . . . . ?
O6 Si1 C1 C6 -88.3(9) 2_556 . . . ?
O7 Si1 C1 C2 -148.5(8) . . . . ?
O1 Si1 C1 C2 -24.2(10) . . . . ?
O6 Si1 C1 C2 89.4(9) 2_556 . . . ?
C6 C1 C2 C3 -1.6(18) . . . . ?
Si1 C1 C2 C3 -179.4(10) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C4 C5 C6 -1.7(19) . . . . ?
C2 C1 C6 C5 0.3(16) . . . . ?
Si1 C1 C6 C5 178.0(9) . . . . ?
C4 C5 C6 C1 1.4(18) . . . . ?
O8 Si2 C7 C8 -158.1(8) . . . . ?
O1 Si2 C7 C8 -33.8(9) . . . . ?
O2 Si2 C7 C8 80.4(9) . . . . ?
O8 Si2 C7 C12 21.0(10) . . . . ?
O1 Si2 C7 C12 145.2(8) . . . . ?
O2 Si2 C7 C12 -100.6(9) . . . . ?
C12 C7 C8 C9 1.9(15) . . . . ?
Si2 C7 C8 C9 -179.0(8) . . . . ?
C7 C8 C9 C10 -1.7(17) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C10 C11 C12 C7 -0.3(19) . . . . ?
C8 C7 C12 C11 -1.0(16) . . . . ?
Si2 C7 C12 C11 179.9(9) . . . . ?
O9 Si3 C13 C14 -48.2(8) . . . . ?
O2 Si3 C13 C14 73.2(8) . . . . ?
O3 Si3 C13 C14 -170.4(7) . . . . ?
O9 Si3 C13 C18 133.5(7) . . . . ?
O2 Si3 C13 C18 -105.1(8) . . . . ?
O3 Si3 C13 C18 11.3(8) . . . . ?
C18 C13 C14 C15 -0.3(14) . . . . ?
Si3 C13 C14 C15 -178.7(8) . . . . ?
C13 C14 C15 C16 0.6(16) . . . . ?
C14 C15 C16 C17 -0.2(16) . . . . ?
C15 C16 C17 C18 -0.5(16) . . . . ?
C16 C17 C18 C13 0.8(16) . . . . ?
C14 C13 C18 C17 -0.4(14) . . . . ?
Si3 C13 C18 C17 177.9(8) . . . . ?
O10 Si4 C19 C24 177.3(8) . . . . ?
O4 Si4 C19 C24 53.6(9) . . . . ?
O3 Si4 C19 C24 -60.1(9) . . . . ?
O10 Si4 C19 C20 -4.6(10) . . . . ?
O4 Si4 C19 C20 -128.3(8) . . . . ?
O3 Si4 C19 C20 118.0(8) . . . . ?
C24 C19 C20 C21 -3.2(17) . . . . ?
Si4 C19 C20 C21 178.6(10) . . . . ?
C19 C20 C21 C22 3(2) . . . . ?
C20 C21 C22 C23 -1(2) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C22 C23 C24 C19 -1.3(19) . . . . ?
C20 C19 C24 C23 2.6(16) . . . . ?
Si4 C19 C24 C23 -179.3(9) . . . . ?
O11 Si5 C25 C26 122.7(9) . . . . ?
O4 Si5 C25 C26 -1.6(10) . . . . ?
O5 Si5 C25 C26 -115.8(9) . . . . ?
O11 Si5 C25 C30 -56.0(9) . . . . ?
O4 Si5 C25 C30 179.7(8) . . . . ?
O5 Si5 C25 C30 65.6(9) . . . . ?
C30 C25 C26 C27 0.0(18) . . . . ?
Si5 C25 C26 C27 -178.7(11) . . . . ?
C25 C26 C27 C28 -1(2) . . . . ?
C26 C27 C28 C29 2(2) . . . . ?
C27 C28 C29 C30 -2(2) . . . . ?
C28 C29 C30 C25 1(2) . . . . ?
C26 C25 C30 C29 0.1(17) . . . . ?
Si5 C25 C30 C29 178.9(9) . . . . ?
O12 Si6 C31 C36 -144.6(8) . . . . ?
O5 Si6 C31 C36 93.3(8) . . . . ?
O6 Si6 C31 C36 -22.3(9) . . . . ?
O12 Si6 C31 C32 37.9(10) . . . . ?
O5 Si6 C31 C32 -84.2(9) . . . . ?
O6 Si6 C31 C32 160.1(8) . . . . ?
C36 C31 C32 C33 -0.8(16) . . . . ?
Si6 C31 C32 C33 176.8(9) . . . . ?
C31 C32 C33 C34 0.6(19) . . . . ?
C32 C33 C34 C35 -0.1(18) . . . . ?
C33 C34 C35 C36 -0.3(17) . . . . ?
C32 C31 C36 C35 0.4(16) . . . . ?
Si6 C31 C36 C35 -177.2(8) . . . . ?
C34 C35 C36 C31 0.1(17) . . . . ?
O19 Si7 C37 C38 -126.2(11) . . . . ?
O13 Si7 C37 C38 -2.6(12) . . . . ?
O18 Si7 C37 C38 111.5(11) 2_655 . . . ?
O19 Si7 C37 C42 56.4(10) . . . . ?
O13 Si7 C37 C42 -180.0(9) . . . . ?
O18 Si7 C37 C42 -65.9(10) 2_655 . . . ?
C42 C37 C38 C39 -2(2) . . . . ?
Si7 C37 C38 C39 -179.9(14) . . . . ?
C37 C38 C39 C40 0(3) . . . . ?
C38 C39 C40 C41 0(3) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C40 C41 C42 C37 -4(2) . . . . ?
C38 C37 C42 C41 4.2(18) . . . . ?
Si7 C37 C42 C41 -178.3(10) . . . . ?
O20 Si8 C43 C48 -170.9(8) . . . . ?
O13 Si8 C43 C48 -46.7(10) . . . . ?
O14 Si8 C43 C48 66.5(9) . . . . ?
O20 Si8 C43 C44 8.9(10) . . . . ?
O13 Si8 C43 C44 133.2(8) . . . . ?
O14 Si8 C43 C44 -113.6(9) . . . . ?
C48 C43 C44 C45 3.4(17) . . . . ?
Si8 C43 C44 C45 -176.4(10) . . . . ?
C43 C44 C45 C46 -3(2) . . . . ?
C44 C45 C46 C47 1(2) . . . . ?
C45 C46 C47 C48 0.4(19) . . . . ?
C44 C43 C48 C47 -2.0(16) . . . . ?
Si8 C43 C48 C47 177.8(9) . . . . ?
C46 C47 C48 C43 0.2(18) . . . . ?
O21 Si9 C49 C50 48.2(9) . . . . ?
O15 Si9 C49 C50 -73.5(8) . . . . ?
O14 Si9 C49 C50 170.3(7) . . . . ?
O21 Si9 C49 C54 -133.5(8) . . . . ?
O15 Si9 C49 C54 104.8(8) . . . . ?
O14 Si9 C49 C54 -11.4(9) . . . . ?
C54 C49 C50 C51 -0.4(15) . . . . ?
Si9 C49 C50 C51 178.0(8) . . . . ?
C49 C50 C51 C52 -1.7(16) . . . . ?
C50 C51 C52 C53 2.0(18) . . . . ?
C51 C52 C53 C54 -0.2(18) . . . . ?
C52 C53 C54 C49 -1.9(17) . . . . ?
C50 C49 C54 C53 2.2(15) . . . . ?
Si9 C49 C54 C53 -176.1(9) . . . . ?
O22 Si10 C55 C56 157.5(7) . . . . ?
O16 Si10 C55 C56 33.2(9) . . . . ?
O15 Si10 C55 C56 -80.4(8) . . . . ?
O22 Si10 C55 C60 -25.6(9) . . . . ?
O16 Si10 C55 C60 -149.9(8) . . . . ?
O15 Si10 C55 C60 96.5(8) . . . . ?
C60 C55 C56 C57 1.5(15) . . . . ?
Si10 C55 C56 C57 178.4(8) . . . . ?
C55 C56 C57 C58 -1.8(16) . . . . ?
C56 C57 C58 C59 1.6(17) . . . . ?
C57 C58 C59 C60 -1.3(18) . . . . ?
C58 C59 C60 C55 1.0(16) . . . . ?
C56 C55 C60 C59 -1.0(15) . . . . ?
Si10 C55 C60 C59 -178.1(8) . . . . ?
O23 Si11 C61 C62 -25.4(10) . . . . ?
O16 Si11 C61 C62 -149.2(9) . . . . ?
O17 Si11 C61 C62 97.2(9) . . . . ?
O23 Si11 C61 C66 151.1(10) . . . . ?
O16 Si11 C61 C66 27.3(11) . . . . ?
O17 Si11 C61 C66 -86.3(11) . . . . ?
C66 C61 C62 C63 3.1(16) . . . . ?
Si11 C61 C62 C63 179.8(8) . . . . ?
C61 C62 C63 C64 -2.1(18) . . . . ?
C62 C63 C64 C65 0(2) . . . . ?
C63 C64 C65 C66 0(3) . . . . ?
C64 C65 C66 C61 1(3) . . . . ?
C62 C61 C66 C65 -3(2) . . . . ?
Si11 C61 C66 C65 -179.3(13) . . . . ?
O24 Si12 C67 C72 -39.8(9) . . . . ?
O18 Si12 C67 C72 82.6(9) . . . . ?
O17 Si12 C67 C72 -161.5(8) . . . . ?
O24 Si12 C67 C68 143.9(8) . . . . ?
O18 Si12 C67 C68 -93.6(8) . . . . ?
O17 Si12 C67 C68 22.2(9) . . . . ?
C72 C67 C68 C69 0.1(15) . . . . ?
Si12 C67 C68 C69 176.5(8) . . . . ?
C67 C68 C69 C70 0.0(15) . . . . ?
C68 C69 C70 C71 -0.2(17) . . . . ?
C69 C70 C71 C72 0.3(18) . . . . ?
C68 C67 C72 C71 0.0(15) . . . . ?
Si12 C67 C72 C71 -176.4(9) . . . . ?
C70 C71 C72 C67 -0.2(18) . . . . ?
C73A O25 C73 C74 -5(4) . . . . ?
Na1 O25 C73 C74 120(2) . . . . ?
Na1 O25 C73A C74A 17(4) . . . . ?
Na1 O26 C75 C76 15(3) . . . . ?
Na2 O28 C77 C78 171.0(11) . . . . ?
Na2 O28A C77A C78A -176(2) . . . . ?
Na3 O29 C81 C82 -124.5(13) . . . . ?
Na3 O30 C83 C84 70(2) . . . . ?
Na3 O30A C83A C84A -19(6) . . . . ?

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
O25 H25O O3 0.90 1.91 2.790(12) 164.2 .
O26 H26O O31 0.90 1.95 2.851(19) 176.2 1_556
O28 H28O O5 0.90 2.12 2.936(13) 150.7 .
O28A H28A O6 0.90 1.88 2.74(3) 158.9 .
O30 H30O O28 0.90 1.90 2.80(2) 179.6 .
O30A H30A O28A 0.90 2.05 2.91(5) 161.0 .
O31 H31A O17 0.90 2.12 2.924(13) 147.8 .
O31 H31B O26 0.90 2.10 2.851(19) 140.9 1_554

_refine_diff_density_max         1.286
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.110

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PLAT341_4                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01649 Ang.  
RESPONSE: The quality of the single-crystal was quite low.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 2355324'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H108 Cu4 Na4 O32 Si12'
_chemical_formula_sum            'C92 H108 Cu4 Na4 O32 Si12'
_chemical_formula_weight         2409.03

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   39.983(4)
_cell_length_b                   12.6858(4)
_cell_length_c                   28.308(3)
_cell_angle_alpha                90
_cell_angle_beta                 132.083(16)
_cell_angle_gamma                90
_cell_volume                     10656(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10388
_cell_measurement_theta_min      2.937
_cell_measurement_theta_max      76.823

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_F_000             4976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    3.009
_shelx_estimated_absorpt_T_min   0.508
_shelx_estimated_absorpt_T_max   0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_T_max  1.000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66088
_diffrn_reflns_av_unetI/netI     0.0678
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         4.867
_diffrn_reflns_theta_max         69.998
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             10030
_reflns_number_gt                7370
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+450P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10030
_refine_ls_number_parameters     595
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1523
_refine_ls_R_factor_gt           0.1205
_refine_ls_wR_factor_ref         0.2734
_refine_ls_wR_factor_gt          0.2508
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.49697(4) 0.22807(10) 0.69365(6) 0.0329(3) Uani 1 1 d . . . . .
Cu2 Cu 0.44930(4) 0.53972(11) 0.70489(6) 0.0327(3) Uani 1 1 d . . . . .
Si1 Si 0.40537(8) 0.20286(19) 0.66483(11) 0.0317(5) Uani 1 1 d . . . . .
Si2 Si 0.39755(8) 0.2653(2) 0.55774(11) 0.0335(5) Uani 1 1 d . . . . .
Si3 Si 0.40201(8) 0.5066(2) 0.55883(11) 0.0338(5) Uani 1 1 d . . . . .
Si4 Si 0.49671(8) 0.58260(19) 0.64770(11) 0.0310(5) Uani 1 1 d . . . . .
Si5 Si 0.59030(8) 0.50518(19) 0.72735(11) 0.0333(5) Uani 1 1 d . . . . .
Si6 Si 0.59230(8) 0.26471(19) 0.73249(11) 0.0334(5) Uani 1 1 d . . . . .
Na1 Na 0.49199(14) 0.2502(4) 0.57933(19) 0.0578(12) Uani 1 1 d . . . . .
Na2 Na 0.35342(15) 0.4285(4) 0.6164(2) 0.0541(11) Uani 1 1 d . . . . .
O1 O 0.3800(2) 0.2586(5) 0.5966(3) 0.0369(14) Uani 1 1 d . . . . .
O2 O 0.3899(2) 0.3860(5) 0.5323(3) 0.0397(15) Uani 1 1 d . . . . .
O3 O 0.4512(2) 0.5314(5) 0.5811(3) 0.0366(14) Uani 1 1 d . . . . .
O4 O 0.5396(2) 0.5348(5) 0.6603(3) 0.0371(14) Uani 1 1 d . . . . .
O5 O 0.5997(2) 0.3832(5) 0.7210(3) 0.0417(15) Uani 1 1 d . . . . .
O6 O 0.3846(2) 0.2580(5) 0.6923(3) 0.0369(14) Uani 1 1 d . . . . .
O7 O 0.4583(2) 0.2262(5) 0.7129(3) 0.0355(14) Uani 1 1 d . . . . .
O8 O 0.4477(2) 0.2269(6) 0.6022(3) 0.0404(15) Uani 1 1 d . . . . .
O9 O 0.4027(2) 0.5263(6) 0.6155(3) 0.0410(15) Uani 1 1 d . . . . .
O10 O 0.49806(19) 0.5515(5) 0.7040(3) 0.0307(13) Uani 1 1 d . . . . .
O11 O 0.5942(2) 0.5245(5) 0.7862(3) 0.0380(15) Uani 1 1 d . . . . .
O12 O 0.5409(2) 0.2297(5) 0.6859(3) 0.0382(14) Uani 1 1 d . . . . .
C1 C 0.3944(3) 0.0593(7) 0.6555(4) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.3587(3) 0.0121(8) 0.5966(5) 0.042(2) Uani 1 1 d . . . . .
H2 H 0.3393 0.0551 0.5597 0.050 Uiso 1 1 calc R U . . .
C3 C 0.3514(4) -0.0954(8) 0.5913(5) 0.050(3) Uani 1 1 d . . . . .
H3 H 0.3272 -0.1251 0.5509 0.060 Uiso 1 1 calc R U . . .
C4 C 0.3789(4) -0.1611(9) 0.6446(5) 0.051(3) Uani 1 1 d . . . . .
H4 H 0.3734 -0.2347 0.6414 0.061 Uiso 1 1 calc R U . . .
C5 C 0.4148(4) -0.1144(8) 0.7029(5) 0.050(3) Uani 1 1 d . . . . .
H5 H 0.4347 -0.1576 0.7395 0.060 Uiso 1 1 calc R U . . .
C6 C 0.4217(4) -0.0098(8) 0.7080(5) 0.044(2) Uani 1 1 d . . . . .
H6 H 0.4459 0.0189 0.7487 0.053 Uiso 1 1 calc R U . . .
C7 C 0.3593(4) 0.1867(8) 0.4843(5) 0.049(3) Uani 1 1 d . . . . .
C8 C 0.3168(4) 0.2366(13) 0.4296(5) 0.068(4) Uani 1 1 d . . . . .
H8 H 0.3106 0.3072 0.4327 0.082 Uiso 1 1 calc R U . . .
C9 C 0.2860(5) 0.1813(17) 0.3738(7) 0.098(6) Uani 1 1 d . . . . .
H9 H 0.2596 0.2165 0.3383 0.117 Uiso 1 1 calc R U . . .
C10 C 0.2917(5) 0.0815(18) 0.3679(8) 0.101(7) Uani 1 1 d . . . . .
H10 H 0.2682 0.0437 0.3305 0.122 Uiso 1 1 calc R U . . .
C11 C 0.3315(6) 0.0325(11) 0.4155(7) 0.077(4) Uani 1 1 d . . . . .
H11 H 0.3374 -0.0368 0.4099 0.092 Uiso 1 1 calc R U . . .
C12 C 0.3638(5) 0.0877(10) 0.4737(6) 0.063(3) Uani 1 1 d . . . . .
H12 H 0.3906 0.0512 0.5076 0.075 Uiso 1 1 calc R U . . .
C13 C 0.3607(3) 0.5921(8) 0.4887(4) 0.040(2) Uani 1 1 d . . . . .
C14 C 0.3535(4) 0.6933(10) 0.4991(5) 0.065(4) Uani 1 1 d . . . . .
H14 H 0.3681 0.7154 0.5411 0.078 Uiso 1 1 calc R U . . .
C15 C 0.3247(4) 0.7629(11) 0.4480(6) 0.073(4) Uani 1 1 d . . . . .
H15 H 0.3206 0.8324 0.4557 0.088 Uiso 1 1 calc R U . . .
C16 C 0.3033(4) 0.7324(10) 0.3891(6) 0.064(3) Uani 1 1 d . . . . .
H16 H 0.2830 0.7798 0.3549 0.077 Uiso 1 1 calc R U . . .
C17 C 0.3095(4) 0.6363(10) 0.3766(5) 0.064(3) Uani 1 1 d . . . . .
H17 H 0.2946 0.6165 0.3342 0.077 Uiso 1 1 calc R U . . .
C18 C 0.3385(4) 0.5646(8) 0.4270(5) 0.050(3) Uani 1 1 d . . . . .
H18 H 0.3427 0.4962 0.4180 0.060 Uiso 1 1 calc R U . . .
C19 C 0.4955(3) 0.7265(8) 0.6374(4) 0.039(2) Uani 1 1 d . . . . .
C20 C 0.5197(3) 0.7761(8) 0.6245(5) 0.043(2) Uani 1 1 d . . . . .
H20 H 0.5381 0.7341 0.6217 0.051 Uiso 1 1 calc R U . . .
C21 C 0.5182(4) 0.8837(9) 0.6155(5) 0.052(3) Uani 1 1 d . . . . .
H21 H 0.5351 0.9145 0.6065 0.062 Uiso 1 1 calc R U . . .
C22 C 0.4922(4) 0.9456(8) 0.6197(5) 0.048(3) Uani 1 1 d . . . . .
H22 H 0.4906 1.0195 0.6129 0.057 Uiso 1 1 calc R U . . .
C23 C 0.4680(4) 0.8998(10) 0.6339(5) 0.053(3) Uani 1 1 d . . . . .
H23 H 0.4503 0.9426 0.6375 0.063 Uiso 1 1 calc R U . . .
C24 C 0.4700(4) 0.7915(8) 0.6428(5) 0.045(2) Uani 1 1 d . . . . .
H24 H 0.4536 0.7610 0.6527 0.054 Uiso 1 1 calc R U . . .
C25 C 0.6327(3) 0.5830(7) 0.7329(4) 0.036(2) Uani 1 1 d . . . . .
C26 C 0.6536(4) 0.5416(8) 0.7124(5) 0.047(2) Uani 1 1 d . . . . .
H26 H 0.6463 0.4723 0.6953 0.057 Uiso 1 1 calc R U . . .
C27 C 0.6848(4) 0.6004(9) 0.7167(6) 0.054(3) Uani 1 1 d . . . . .
H27 H 0.6991 0.5702 0.7034 0.064 Uiso 1 1 calc R U . . .
C28 C 0.6951(4) 0.7006(10) 0.7396(5) 0.057(3) Uani 1 1 d . . . . .
H28 H 0.7160 0.7409 0.7413 0.069 Uiso 1 1 calc R U . . .
C29 C 0.6753(4) 0.7436(9) 0.7604(5) 0.053(3) Uani 1 1 d . . . . .
H29 H 0.6829 0.8132 0.7772 0.063 Uiso 1 1 calc R U . . .
C30 C 0.6440(4) 0.6855(8) 0.7570(5) 0.046(2) Uani 1 1 d . . . . .
H30 H 0.6304 0.7159 0.7713 0.056 Uiso 1 1 calc R U . . .
C31 C 0.6254(3) 0.1773(8) 0.7238(4) 0.041(2) Uani 1 1 d . . . . .
C32 C 0.6134(4) 0.0736(9) 0.7069(5) 0.054(3) Uani 1 1 d . . . . .
H32 H 0.5872 0.0484 0.6975 0.065 Uiso 1 1 calc R U . . .
C33 C 0.6385(5) 0.0042(12) 0.7032(6) 0.076(4) Uani 1 1 d . . . . .
H33 H 0.6285 -0.0664 0.6897 0.091 Uiso 1 1 calc R U . . .
C34 C 0.6768(5) 0.0366(13) 0.7188(7) 0.075(4) Uani 1 1 d . . . . .
H34 H 0.6948 -0.0116 0.7185 0.090 Uiso 1 1 calc R U . . .
C35 C 0.6892(5) 0.1373(13) 0.7345(7) 0.074(4) Uani 1 1 d . . . . .
H35 H 0.7158 0.1610 0.7444 0.088 Uiso 1 1 calc R U . . .
C36 C 0.6631(4) 0.2097(11) 0.7367(6) 0.060(3) Uani 1 1 d . . . . .
H36 H 0.6722 0.2814 0.7473 0.073 Uiso 1 1 calc R U . . .
O13 O 0.5240(3) 0.1616(8) 0.5488(4) 0.091(2) Uani 1 1 d D . . . .
C37 C 0.5535(2) 0.1871(7) 0.5487(3) 0.091(2) Uani 1 1 d D . . . .
C38 C 0.5789(4) 0.1064(10) 0.5449(6) 0.091(2) Uani 1 1 d D . . . .
H38A H 0.5609 0.0417 0.5257 0.137 Uiso 1 1 calc R U . . .
H38B H 0.6075 0.0909 0.5878 0.137 Uiso 1 1 calc R U . . .
H38C H 0.5848 0.1336 0.5187 0.137 Uiso 1 1 calc R U . . .
C39 C 0.5658(4) 0.3001(8) 0.5525(6) 0.091(2) Uani 1 1 d D . . . .
H39A H 0.5474 0.3450 0.5557 0.137 Uiso 1 1 calc R U . . .
H39B H 0.5602 0.3189 0.5142 0.137 Uiso 1 1 calc R U . . .
H39C H 0.5977 0.3106 0.5901 0.137 Uiso 1 1 calc R U . . .
O14 O 0.4707(3) 0.3995(6) 0.5199(3) 0.0651(16) Uani 1 1 d D . . . .
H14O H 0.4616 0.4428 0.5346 0.098 Uiso 1 1 d R U . . .
C40 C 0.4375(4) 0.3981(7) 0.4519(3) 0.0651(16) Uani 1 1 d D . . . .
H40A H 0.4514 0.4205 0.4348 0.078 Uiso 1 1 calc R U . . .
H40B H 0.4130 0.4482 0.4364 0.078 Uiso 1 1 calc R U . . .
C41 C 0.4182(4) 0.2873(8) 0.4284(4) 0.0651(16) Uani 1 1 d D . . . .
H41A H 0.4011 0.2827 0.3826 0.098 Uiso 1 1 calc R U . . .
H41B H 0.3983 0.2721 0.4363 0.098 Uiso 1 1 calc R U . . .
H41C H 0.4429 0.2360 0.4511 0.098 Uiso 1 1 calc R U . . .
O15 O 0.2903(3) 0.4234(12) 0.5038(4) 0.140(4) Uani 1 1 d D . . . .
C42 C 0.2550(2) 0.4187(10) 0.4481(4) 0.140(4) Uani 1 1 d D . . . .
C43 C 0.2373(5) 0.5114(12) 0.4045(6) 0.140(4) Uani 1 1 d D . . . .
H43A H 0.2528 0.5754 0.4297 0.210 Uiso 1 1 calc R U . . .
H43B H 0.2049 0.5186 0.3795 0.210 Uiso 1 1 calc R U . . .
H43C H 0.2427 0.5009 0.3757 0.210 Uiso 1 1 calc R U . . .
C44 C 0.2275(4) 0.3198(11) 0.4206(7) 0.140(4) Uani 1 1 d D . . . .
H44A H 0.2473 0.2594 0.4337 0.210 Uiso 1 1 calc R U . . .
H44B H 0.2052 0.3248 0.3741 0.210 Uiso 1 1 calc R U . . .
H44C H 0.2120 0.3106 0.4362 0.210 Uiso 1 1 calc R U . . .
O16 O 0.2950(4) 0.4580(11) 0.6164(6) 0.137(4) Uani 1 1 d D . . . .
H16O H 0.3086 0.4612 0.6576 0.206 Uiso 1 1 d R U . . .
C45 C 0.2646(5) 0.5455(14) 0.5876(10) 0.137(4) Uani 1 1 d D . . . .
H45A H 0.2620 0.5746 0.6175 0.165 Uiso 1 1 calc R U . . .
H45B H 0.2343 0.5218 0.5487 0.165 Uiso 1 1 calc R U . . .
C46 C 0.2817(6) 0.6307(12) 0.5702(10) 0.137(4) Uani 1 1 d D . . . .
H46A H 0.2641 0.6952 0.5580 0.206 Uiso 1 1 calc R U . . .
H46B H 0.2785 0.6065 0.5345 0.206 Uiso 1 1 calc R U . . .
H46C H 0.3135 0.6452 0.6070 0.206 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O12 1.912(6) . ?
Cu1 O8 1.937(6) . ?
Cu1 O7 1.955(6) . ?
Cu1 O7 1.963(6) 2_656 ?
Cu2 O9 1.893(6) . ?
Cu2 O11 1.927(7) 2_656 ?
Cu2 O10 1.957(6) 2_656 ?
Cu2 O10 1.973(6) . ?
Si1 O7 1.599(6) . ?
Si1 O1 1.622(6) . ?
Si1 O6 1.629(7) . ?
Si1 C1 1.850(9) . ?
Si2 O8 1.567(7) . ?
Si2 O2 1.631(7) . ?
Si2 O1 1.656(7) . ?
Si2 C7 1.843(11) . ?
Si3 O9 1.606(7) . ?
Si3 O2 1.628(7) . ?
Si3 O3 1.645(7) . ?
Si3 C13 1.858(10) . ?
Si4 O10 1.607(6) . ?
Si4 O4 1.619(7) . ?
Si4 O3 1.640(7) . ?
Si4 C19 1.845(10) . ?
Si5 O11 1.584(7) . ?
Si5 O5 1.630(7) . ?
Si5 O4 1.641(7) . ?
Si5 C25 1.875(10) . ?
Si6 O12 1.588(7) . ?
Si6 O5 1.607(7) . ?
Si6 O6 1.660(6) 2_656 ?
Si6 C31 1.865(10) . ?
Na1 O12 2.256(7) . ?
Na1 O13 2.264(10) . ?
Na1 O8 2.276(8) . ?
Na1 O14 2.285(9) . ?
Na2 O9 2.343(8) . ?
Na2 O16 2.366(14) . ?
Na2 O11 2.395(7) 2_656 ?
Na2 O15 2.398(9) . ?
Na2 O1 2.624(8) . ?
Na2 O6 2.695(8) . ?
C1 C6 1.413(13) . ?
C1 C2 1.409(13) . ?
C2 C3 1.382(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.399(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.343(14) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.330(16) . ?
C7 C8 1.470(18) . ?
C8 C9 1.376(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.32(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.36(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.422(17) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.371(14) . ?
C13 C14 1.391(15) . ?
C14 C15 1.402(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.322(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.339(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.409(15) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.394(14) . ?
C19 C24 1.398(14) . ?
C20 C21 1.382(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.371(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(15) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.395(14) . ?
C25 C26 1.401(14) . ?
C26 C27 1.386(15) . ?
C26 H26 0.9500 . ?
C27 C28 1.361(17) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.398(15) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.355(16) . ?
C31 C32 1.371(15) . ?
C32 C33 1.390(17) . ?
C32 H32 0.9500 . ?
C33 C34 1.34(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.33(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.421(18) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O13 C37 1.225(3) . ?
C37 C38 1.496(3) . ?
C37 C39 1.495(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O14 C40 1.430(3) . ?
O14 H14O 0.8997 . ?
C40 C41 1.525(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O15 C42 1.225(3) . ?
C42 C43 1.495(3) . ?
C42 C44 1.496(3) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O16 C45 1.429(3) . ?
O16 H16O 0.9000 . ?
C45 C46 1.525(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

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
O12 Cu1 O8 92.1(3) . . ?
O12 Cu1 O7 172.9(3) . . ?
O8 Cu1 O7 95.0(3) . . ?
O12 Cu1 O7 94.4(3) . 2_656 ?
O8 Cu1 O7 173.4(3) . 2_656 ?
O7 Cu1 O7 78.5(3) . 2_656 ?
O9 Cu2 O11 90.0(3) . 2_656 ?
O9 Cu2 O10 173.9(3) . 2_656 ?
O11 Cu2 O10 95.9(2) 2_656 2_656 ?
O9 Cu2 O10 94.9(3) . . ?
O11 Cu2 O10 174.8(3) 2_656 . ?
O10 Cu2 O10 79.2(3) 2_656 . ?
O7 Si1 O1 110.3(3) . . ?
O7 Si1 O6 108.8(3) . . ?
O1 Si1 O6 105.6(3) . . ?
O7 Si1 C1 110.8(4) . . ?
O1 Si1 C1 111.1(4) . . ?
O6 Si1 C1 110.0(4) . . ?
O8 Si2 O2 114.0(4) . . ?
O8 Si2 O1 109.5(3) . . ?
O2 Si2 O1 107.6(4) . . ?
O8 Si2 C7 112.6(5) . . ?
O2 Si2 C7 104.0(4) . . ?
O1 Si2 C7 108.8(4) . . ?
O9 Si3 O2 114.0(4) . . ?
O9 Si3 O3 111.8(3) . . ?
O2 Si3 O3 105.5(3) . . ?
O9 Si3 C13 112.6(4) . . ?
O2 Si3 C13 106.2(4) . . ?
O3 Si3 C13 106.0(4) . . ?
O10 Si4 O4 111.4(3) . . ?
O10 Si4 O3 108.5(3) . . ?
O4 Si4 O3 107.5(3) . . ?
O10 Si4 C19 112.3(4) . . ?
O4 Si4 C19 108.5(4) . . ?
O3 Si4 C19 108.6(4) . . ?
O11 Si5 O5 113.3(4) . . ?
O11 Si5 O4 110.9(3) . . ?
O5 Si5 O4 106.7(4) . . ?
O11 Si5 C25 112.6(4) . . ?
O5 Si5 C25 104.3(4) . . ?
O4 Si5 C25 108.7(4) . . ?
O12 Si6 O5 113.9(4) . . ?
O12 Si6 O6 110.4(3) . 2_656 ?
O5 Si6 O6 106.7(4) . 2_656 ?
O12 Si6 C31 111.2(4) . . ?
O5 Si6 C31 106.6(4) . . ?
O6 Si6 C31 107.7(4) 2_656 . ?
O12 Na1 O13 104.3(3) . . ?
O12 Na1 O8 75.4(3) . . ?
O13 Na1 O8 142.2(4) . . ?
O12 Na1 O14 129.9(3) . . ?
O13 Na1 O14 99.1(4) . . ?
O8 Na1 O14 109.9(3) . . ?
O9 Na2 O16 138.9(4) . . ?
O9 Na2 O11 69.5(2) . 2_656 ?
O16 Na2 O11 91.2(4) . 2_656 ?
O9 Na2 O15 98.2(4) . . ?
O16 Na2 O15 81.1(5) . . ?
O11 Na2 O15 150.9(4) 2_656 . ?
O9 Na2 O1 88.2(3) . . ?
O16 Na2 O1 132.2(4) . . ?
O11 Na2 O1 119.8(3) 2_656 . ?
O15 Na2 O1 84.8(4) . . ?
O9 Na2 O6 119.4(3) . . ?
O16 Na2 O6 93.2(4) . . ?
O11 Na2 O6 84.8(2) 2_656 . ?
O15 Na2 O6 123.4(4) . . ?
O1 Na2 O6 58.3(2) . . ?
Si1 O1 Si2 127.5(4) . . ?
Si1 O1 Na2 97.1(3) . . ?
Si2 O1 Na2 120.8(3) . . ?
Si2 O2 Si3 140.3(4) . . ?
Si4 O3 Si3 129.6(4) . . ?
Si4 O4 Si5 130.1(4) . . ?
Si6 O5 Si5 141.1(4) . . ?
Si1 O6 Si6 127.6(4) . 2_656 ?
Si1 O6 Na2 94.3(3) . . ?
Si6 O6 Na2 122.9(3) 2_656 . ?
Si1 O7 Cu1 127.4(3) . . ?
Si1 O7 Cu1 129.8(4) . 2_656 ?
Cu1 O7 Cu1 101.4(3) . 2_656 ?
Si2 O8 Cu1 132.7(4) . . ?
Si2 O8 Na1 123.5(4) . . ?
Cu1 O8 Na1 95.2(3) . . ?
Si3 O9 Cu2 133.8(4) . . ?
Si3 O9 Na2 118.5(4) . . ?
Cu2 O9 Na2 96.6(3) . . ?
Si4 O10 Cu2 128.1(4) . 2_656 ?
Si4 O10 Cu2 130.9(3) . . ?
Cu2 O10 Cu2 100.2(3) 2_656 . ?
Si5 O11 Cu2 133.8(4) . 2_656 ?
Si5 O11 Na2 121.7(4) . 2_656 ?
Cu2 O11 Na2 94.0(3) 2_656 2_656 ?
Si6 O12 Cu1 133.2(4) . . ?
Si6 O12 Na1 123.9(4) . . ?
Cu1 O12 Na1 96.6(3) . . ?
C6 C1 C2 115.9(9) . . ?
C6 C1 Si1 121.2(7) . . ?
C2 C1 Si1 122.9(7) . . ?
C3 C2 C1 121.4(10) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C4 C3 C2 121.0(10) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 117.6(10) . . ?
C5 C4 H4 121.2 . . ?
C3 C4 H4 121.2 . . ?
C6 C5 C4 121.3(10) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C1 122.8(10) . . ?
C5 C6 H6 118.6 . . ?
C1 C6 H6 118.6 . . ?
C12 C7 C8 113.9(11) . . ?
C12 C7 Si2 129.0(11) . . ?
C8 C7 Si2 117.0(9) . . ?
C9 C8 C7 120.2(15) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 122.5(18) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 120.0(14) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 118.2(13) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C7 C12 C11 124.7(14) . . ?
C7 C12 H12 117.6 . . ?
C11 C12 H12 117.6 . . ?
C18 C13 C14 117.1(10) . . ?
C18 C13 Si3 124.5(8) . . ?
C14 C13 Si3 118.3(8) . . ?
C15 C14 C13 120.3(11) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 120.5(12) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 121.4(11) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 119.6(11) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 121.0(11) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C24 116.7(9) . . ?
C20 C19 Si4 122.6(8) . . ?
C24 C19 Si4 120.7(8) . . ?
C21 C20 C19 122.8(10) . . ?
C21 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C20 C21 C22 119.4(11) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 119.9(10) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 119.7(10) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C23 121.4(10) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C30 C25 C26 117.7(9) . . ?
C30 C25 Si5 120.6(8) . . ?
C26 C25 Si5 121.7(7) . . ?
C27 C26 C25 120.9(10) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C26 120.9(11) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 119.7(11) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 120.4(11) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.4(11) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C36 C31 C32 116.7(11) . . ?
C36 C31 Si6 122.9(9) . . ?
C32 C31 Si6 120.2(9) . . ?
C31 C32 C33 122.2(13) . . ?
C31 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C34 C33 C32 120.2(15) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.3(13) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 121.0(14) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 120.5(13) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C37 O13 Na1 131.4(6) . . ?
O13 C37 C38 121.3(3) . . ?
O13 C37 C39 121.5(3) . . ?
C38 C37 C39 117.1(3) . . ?
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 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 O14 Na1 122.2(5) . . ?
C40 O14 H14O 109.5 . . ?
Na1 O14 H14O 103.4 . . ?
O14 C40 C41 109.9(3) . . ?
O14 C40 H40A 109.7 . . ?
C41 C40 H40A 109.7 . . ?
O14 C40 H40B 109.7 . . ?
C41 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 O15 Na2 172.2(7) . . ?
O15 C42 C43 121.5(3) . . ?
O15 C42 C44 121.4(3) . . ?
C43 C42 C44 117.1(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 O16 Na2 125.7(7) . . ?
C45 O16 H16O 104.4 . . ?
Na2 O16 H16O 105.6 . . ?
O16 C45 C46 110.0(3) . . ?
O16 C45 H45A 109.7 . . ?
C46 C45 H45A 109.7 . . ?
O16 C45 H45B 109.7 . . ?
C46 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
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_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 40.9(6) . . . . ?
O6 Si1 O1 Si2 158.3(5) . . . . ?
C1 Si1 O1 Si2 -82.4(6) . . . . ?
O7 Si1 O1 Na2 -97.3(3) . . . . ?
O6 Si1 O1 Na2 20.1(4) . . . . ?
C1 Si1 O1 Na2 139.4(4) . . . . ?
O8 Si2 O1 Si1 -10.3(6) . . . . ?
O2 Si2 O1 Si1 -134.8(5) . . . . ?
C7 Si2 O1 Si1 113.1(6) . . . . ?
O8 Si2 O1 Na2 119.3(4) . . . . ?
O2 Si2 O1 Na2 -5.1(5) . . . . ?
C7 Si2 O1 Na2 -117.2(5) . . . . ?
O8 Si2 O2 Si3 -68.2(8) . . . . ?
O1 Si2 O2 Si3 53.5(8) . . . . ?
C7 Si2 O2 Si3 168.8(7) . . . . ?
O9 Si3 O2 Si2 -34.8(8) . . . . ?
O3 Si3 O2 Si2 88.3(7) . . . . ?
C13 Si3 O2 Si2 -159.4(7) . . . . ?
O10 Si4 O3 Si3 30.2(6) . . . . ?
O4 Si4 O3 Si3 150.7(5) . . . . ?
C19 Si4 O3 Si3 -92.2(6) . . . . ?
O9 Si3 O3 Si4 -6.8(6) . . . . ?
O2 Si3 O3 Si4 -131.3(5) . . . . ?
C13 Si3 O3 Si4 116.3(5) . . . . ?
O10 Si4 O4 Si5 -27.2(7) . . . . ?
O3 Si4 O4 Si5 -145.9(5) . . . . ?
C19 Si4 O4 Si5 96.9(6) . . . . ?
O11 Si5 O4 Si4 2.7(7) . . . . ?
O5 Si5 O4 Si4 126.4(5) . . . . ?
C25 Si5 O4 Si4 -121.7(6) . . . . ?
O12 Si6 O5 Si5 67.0(8) . . . . ?
O6 Si6 O5 Si5 -55.1(8) 2_656 . . . ?
C31 Si6 O5 Si5 -170.0(7) . . . . ?
O11 Si5 O5 Si6 34.9(9) . . . . ?
O4 Si5 O5 Si6 -87.4(8) . . . . ?
C25 Si5 O5 Si6 157.6(7) . . . . ?
O7 Si1 O6 Si6 -39.3(6) . . . 2_656 ?
O1 Si1 O6 Si6 -157.7(5) . . . 2_656 ?
C1 Si1 O6 Si6 82.3(6) . . . 2_656 ?
O7 Si1 O6 Na2 99.0(3) . . . . ?
O1 Si1 O6 Na2 -19.5(3) . . . . ?
C1 Si1 O6 Na2 -139.4(3) . . . . ?
O1 Si1 O7 Cu1 -40.3(6) . . . . ?
O6 Si1 O7 Cu1 -155.7(4) . . . . ?
C1 Si1 O7 Cu1 83.2(6) . . . . ?
O1 Si1 O7 Cu1 155.2(4) . . . 2_656 ?
O6 Si1 O7 Cu1 39.8(6) . . . 2_656 ?
C1 Si1 O7 Cu1 -81.3(6) . . . 2_656 ?
O2 Si2 O8 Cu1 92.4(6) . . . . ?
O1 Si2 O8 Cu1 -28.2(7) . . . . ?
C7 Si2 O8 Cu1 -149.4(5) . . . . ?
O2 Si2 O8 Na1 -47.0(6) . . . . ?
O1 Si2 O8 Na1 -167.6(4) . . . . ?
C7 Si2 O8 Na1 71.2(6) . . . . ?
O2 Si3 O9 Cu2 102.4(6) . . . . ?
O3 Si3 O9 Cu2 -17.2(7) . . . . ?
C13 Si3 O9 Cu2 -136.5(6) . . . . ?
O2 Si3 O9 Na2 -32.1(5) . . . . ?
O3 Si3 O9 Na2 -151.7(4) . . . . ?
C13 Si3 O9 Na2 89.0(5) . . . . ?
O11 Cu2 O9 Si3 -166.7(6) 2_656 . . . ?
O10 Cu2 O9 Si3 11.4(6) . . . . ?
Cu2 Cu2 O9 Si3 2.5(8) 2_656 . . . ?
O11 Cu2 O9 Na2 -25.9(3) 2_656 . . . ?
O10 Cu2 O9 Na2 152.3(3) . . . . ?
Cu2 Cu2 O9 Na2 143.37(17) 2_656 . . . ?
O4 Si4 O10 Cu2 36.5(5) . . . 2_656 ?
O3 Si4 O10 Cu2 154.6(4) . . . 2_656 ?
C19 Si4 O10 Cu2 -85.3(5) . . . 2_656 ?
O4 Si4 O10 Cu2 -155.7(4) . . . . ?
O3 Si4 O10 Cu2 -37.7(6) . . . . ?
C19 Si4 O10 Cu2 82.4(6) . . . . ?
O5 Si5 O11 Cu2 -101.4(6) . . . 2_656 ?
O4 Si5 O11 Cu2 18.5(7) . . . 2_656 ?
C25 Si5 O11 Cu2 140.6(5) . . . 2_656 ?
O5 Si5 O11 Na2 33.4(5) . . . 2_656 ?
O4 Si5 O11 Na2 153.4(4) . . . 2_656 ?
C25 Si5 O11 Na2 -84.5(5) . . . 2_656 ?
O5 Si6 O12 Cu1 -95.6(6) . . . . ?
O6 Si6 O12 Cu1 24.5(7) 2_656 . . . ?
C31 Si6 O12 Cu1 144.0(5) . . . . ?
O5 Si6 O12 Na1 49.6(6) . . . . ?
O6 Si6 O12 Na1 169.6(4) 2_656 . . . ?
C31 Si6 O12 Na1 -70.9(6) . . . . ?
O7 Si1 C1 C6 39.8(10) . . . . ?
O1 Si1 C1 C6 162.8(8) . . . . ?
O6 Si1 C1 C6 -80.5(9) . . . . ?
O7 Si1 C1 C2 -140.5(8) . . . . ?
O1 Si1 C1 C2 -17.4(10) . . . . ?
O6 Si1 C1 C2 99.2(9) . . . . ?
C6 C1 C2 C3 0.0(15) . . . . ?
Si1 C1 C2 C3 -179.7(9) . . . . ?
C1 C2 C3 C4 0.7(17) . . . . ?
C2 C3 C4 C5 -1.8(17) . . . . ?
C3 C4 C5 C6 2.4(18) . . . . ?
C4 C5 C6 C1 -1.9(19) . . . . ?
C2 C1 C6 C5 0.6(16) . . . . ?
Si1 C1 C6 C5 -179.6(9) . . . . ?
O8 Si2 C7 C12 25.5(12) . . . . ?
O2 Si2 C7 C12 149.5(11) . . . . ?
O1 Si2 C7 C12 -96.1(11) . . . . ?
O8 Si2 C7 C8 -157.3(8) . . . . ?
O2 Si2 C7 C8 -33.4(9) . . . . ?
O1 Si2 C7 C8 81.1(9) . . . . ?
C12 C7 C8 C9 -0.3(18) . . . . ?
Si2 C7 C8 C9 -177.9(12) . . . . ?
C7 C8 C9 C10 4(3) . . . . ?
C8 C9 C10 C11 -8(3) . . . . ?
C9 C10 C11 C12 7(3) . . . . ?
C8 C7 C12 C11 0.5(19) . . . . ?
Si2 C7 C12 C11 177.7(11) . . . . ?
C10 C11 C12 C7 -4(2) . . . . ?
O9 Si3 C13 C18 -149.6(9) . . . . ?
O2 Si3 C13 C18 -24.1(11) . . . . ?
O3 Si3 C13 C18 87.8(10) . . . . ?
O9 Si3 C13 C14 34.1(11) . . . . ?
O2 Si3 C13 C14 159.6(10) . . . . ?
O3 Si3 C13 C14 -88.5(10) . . . . ?
C18 C13 C14 C15 0(2) . . . . ?
Si3 C13 C14 C15 176.2(11) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C14 C15 C16 C17 -2(2) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C14 C13 C18 C17 -0.1(18) . . . . ?
Si3 C13 C18 C17 -176.4(10) . . . . ?
C16 C17 C18 C13 -1(2) . . . . ?
O10 Si4 C19 C20 140.2(8) . . . . ?
O4 Si4 C19 C20 16.7(9) . . . . ?
O3 Si4 C19 C20 -99.8(8) . . . . ?
O10 Si4 C19 C24 -39.3(9) . . . . ?
O4 Si4 C19 C24 -162.8(7) . . . . ?
O3 Si4 C19 C24 80.7(8) . . . . ?
C24 C19 C20 C21 -1.7(15) . . . . ?
Si4 C19 C20 C21 178.7(8) . . . . ?
C19 C20 C21 C22 0.4(16) . . . . ?
C20 C21 C22 C23 1.0(16) . . . . ?
C21 C22 C23 C24 -1.0(16) . . . . ?
C20 C19 C24 C23 1.7(15) . . . . ?
Si4 C19 C24 C23 -178.7(8) . . . . ?
C22 C23 C24 C19 -0.4(16) . . . . ?
O11 Si5 C25 C30 -38.0(9) . . . . ?
O5 Si5 C25 C30 -161.2(8) . . . . ?
O4 Si5 C25 C30 85.3(8) . . . . ?
O11 Si5 C25 C26 142.8(8) . . . . ?
O5 Si5 C25 C26 19.7(9) . . . . ?
O4 Si5 C25 C26 -93.9(8) . . . . ?
C30 C25 C26 C27 0.6(15) . . . . ?
Si5 C25 C26 C27 179.8(8) . . . . ?
C25 C26 C27 C28 -1.4(17) . . . . ?
C26 C27 C28 C29 1.6(17) . . . . ?
C27 C28 C29 C30 -1.1(17) . . . . ?
C26 C25 C30 C29 -0.1(14) . . . . ?
Si5 C25 C30 C29 -179.3(8) . . . . ?
C28 C29 C30 C25 0.4(16) . . . . ?
O12 Si6 C31 C36 153.1(9) . . . . ?
O5 Si6 C31 C36 28.4(10) . . . . ?
O6 Si6 C31 C36 -85.8(10) 2_656 . . . ?
O12 Si6 C31 C32 -30.5(9) . . . . ?
O5 Si6 C31 C32 -155.2(8) . . . . ?
O6 Si6 C31 C32 90.6(9) 2_656 . . . ?
C36 C31 C32 C33 0.1(17) . . . . ?
Si6 C31 C32 C33 -176.5(9) . . . . ?
C31 C32 C33 C34 2.7(19) . . . . ?
C32 C33 C34 C35 -3(2) . . . . ?
C33 C34 C35 C36 2(2) . . . . ?
C32 C31 C36 C35 -1.9(17) . . . . ?
Si6 C31 C36 C35 174.6(10) . . . . ?
C34 C35 C36 C31 1(2) . . . . ?
Na1 O13 C37 C38 161.5(7) . . . . ?
Na1 O13 C37 C39 -18.5(7) . . . . ?
Na1 O14 C40 C41 3.5(14) . . . . ?
Na2 O16 C45 C46 -13(2) . . . . ?

_refine_diff_density_max         2.630
_refine_diff_density_min         -1.264
_refine_diff_density_rms         0.176

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PLAT341_5                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01921 Ang.  
RESPONSE: The quality of the single-crystal was quite low.
;
_vrf_PLAT420_5                   
;
PROBLEM: D-H Bond Without Acceptor  O16      --H16O     .     Please Check 
RESPONSE: This OH-group forms the intramolecular O-H...pi(Ph) hydrogen bond.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2355325'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H112 Cu4 Na4 O30 Si12'
_chemical_formula_sum            'C92 H112 Cu4 Na4 O30 Si12'
_chemical_formula_weight         2381.06

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   39.0587(14)
_cell_length_b                   12.8552(2)
_cell_length_c                   29.1768(10)
_cell_angle_alpha                90
_cell_angle_beta                 133.137(6)
_cell_angle_gamma                90
_cell_volume                     10690.3(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25286
_cell_measurement_theta_min      3.057
_cell_measurement_theta_max      77.456

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             4928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.976
_shelx_estimated_absorpt_T_min   0.535
_shelx_estimated_absorpt_T_max   0.664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  1.000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72407
_diffrn_reflns_av_unetI/netI     0.0607
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.041
_diffrn_reflns_theta_max         78.186
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11225
_reflns_number_gt                8422
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.099P)²+36.3P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11225
_refine_ls_number_parameters     590
_refine_ls_number_restraints     85
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0715
_refine_ls_wR_factor_ref         0.2004
_refine_ls_wR_factor_gt          0.1823
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

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 .

_refine_diff_density_max         1.391
_refine_diff_density_min         -0.897
_refine_diff_density_rms         0.137

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2355322'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H108 Cu4 Na4 O32 Si12'
_chemical_formula_sum            'C96 H108 Cu4 Na4 O32 Si12'
_chemical_formula_weight         2457.07

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   43.4569(2)
_cell_length_b                   40.1289(2)
_cell_length_c                   12.69074(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22131.1(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    123124
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      77.73

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_F_000             10144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    2.910
_shelx_estimated_absorpt_T_min   0.760
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_T_max  1.000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            240680
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.998
_diffrn_reflns_theta_max         78.919
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             5861
_reflns_number_gt                5461
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.075P)²+800P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5861
_refine_ls_number_parameters     263
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0966
_refine_ls_wR_factor_ref         0.2351
_refine_ls_wR_factor_gt          0.2326
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.35093(2) 0.34798(2) 0.71923(7) 0.0300(2) Uani 1 1 d . . . . .
Si1 Si 0.28168(3) 0.37509(4) 0.75678(13) 0.0356(4) Uani 1 1 d . . . . .
Si2 Si 0.32859(3) 0.42399(4) 0.68576(12) 0.0311(3) Uani 1 1 d . . . . .
Si3 Si 0.37227(4) 0.47576(4) 0.75433(13) 0.0365(4) Uani 1 1 d . . . . .
Na1 Na 0.30670(6) 0.29746(6) 0.8303(2) 0.0421(6) Uani 1 1 d . . . . .
O1 O 0.26693(13) 0.3750 0.8750 0.0370(13) Uani 1 2 d S T P A .
O2 O 0.29583(9) 0.41289(11) 0.7372(3) 0.0371(9) Uani 1 1 d . . . . .
O3 O 0.33766(9) 0.45886(10) 0.7438(3) 0.0363(9) Uani 1 1 d . . . . .
O4 O 0.3750 0.48891(15) 0.8750 0.0443(15) Uani 1 2 d S T P . .
O5 O 0.30742(9) 0.34786(10) 0.7407(4) 0.0398(10) Uani 1 1 d . . . . .
O6 O 0.35453(9) 0.39635(10) 0.7093(3) 0.0355(9) Uani 1 1 d . . . . .
O7 O 0.39813(9) 0.44961(10) 0.7236(4) 0.0385(9) Uani 1 1 d . . . . .
C1 C 0.24909(17) 0.36440(8) 0.6639(7) 0.0504(10) Uani 0.5 1 d D . P A 1
C2 C 0.21847(19) 0.3603(2) 0.6947(6) 0.0504(10) Uani 0.5 1 d D . P A 1
H2 H 0.2129 0.3629 0.7666 0.060 Uiso 0.5 1 calc R U P A 1
C3 C 0.19610(15) 0.3524(2) 0.6200(7) 0.0504(10) Uani 0.5 1 d D . P A 1
H3 H 0.1753 0.3496 0.6410 0.060 Uiso 0.5 1 calc R U P A 1
C4 C 0.20425(17) 0.3486(2) 0.5143(6) 0.0504(10) Uani 0.5 1 d D . P A 1
H4 H 0.1890 0.3432 0.4635 0.060 Uiso 0.5 1 calc R U P A 1
C5 C 0.2348(2) 0.3527(3) 0.4834(6) 0.0504(10) Uani 0.5 1 d D . P A 1
H5 H 0.2404 0.3501 0.4115 0.060 Uiso 0.5 1 calc R U P A 1
C6 C 0.25721(15) 0.3606(2) 0.5582(7) 0.0504(10) Uani 0.5 1 d D . P A 1
H6 H 0.2780 0.3634 0.5371 0.060 Uiso 0.5 1 calc R U P A 1
C1A C 0.24699(14) 0.37327(13) 0.6692(6) 0.0504(10) Uani 0.5 1 d D . P A 2
C2A C 0.21963(18) 0.3891(2) 0.6978(6) 0.0504(10) Uani 0.5 1 d D . P A 2
H2A H 0.2184 0.4011 0.7623 0.060 Uiso 0.5 1 calc R U P A 2
C3A C 0.19407(15) 0.3875(2) 0.6315(7) 0.0504(10) Uani 0.5 1 d D . P A 2
H3A H 0.1755 0.3983 0.6509 0.060 Uiso 0.5 1 calc R U P A 2
C4A C 0.19579(15) 0.3700(2) 0.5366(6) 0.0504(10) Uani 0.5 1 d D . P A 2
H4A H 0.1784 0.3689 0.4915 0.060 Uiso 0.5 1 calc R U P A 2
C5A C 0.22313(19) 0.3541(2) 0.5081(6) 0.0504(10) Uani 0.5 1 d D . P A 2
H5A H 0.2243 0.3422 0.4436 0.060 Uiso 0.5 1 calc R U P A 2
C6A C 0.24870(15) 0.3558(2) 0.5744(7) 0.0504(10) Uani 0.5 1 d D . P A 2
H6A H 0.2673 0.3450 0.5549 0.060 Uiso 0.5 1 calc R U P A 2
C7 C 0.32457(4) 0.42996(5) 0.5395(3) 0.0413(7) Uani 1 1 d D . . . .
C8 C 0.29540(8) 0.43375(17) 0.4945(3) 0.0413(7) Uani 0.5 1 d D . P B 1
H8 H 0.2776 0.4333 0.5379 0.050 Uiso 0.5 1 calc R U P B 1
C9 C 0.29245(10) 0.43818(18) 0.3860(3) 0.0413(7) Uani 0.5 1 d D . P B 1
H9 H 0.2726 0.4408 0.3555 0.050 Uiso 0.5 1 calc R U P B 1
C8A C 0.32411(15) 0.40236(9) 0.4727(3) 0.0413(7) Uani 0.5 1 d D . P B 2
H8A H 0.3258 0.3805 0.5012 0.050 Uiso 0.5 1 calc R U P B 2
C9A C 0.32113(16) 0.40673(11) 0.3641(3) 0.0413(7) Uani 0.5 1 d D . P B 2
H9A H 0.3208 0.3879 0.3188 0.050 Uiso 0.5 1 calc R U P B 2
C10 C 0.31859(10) 0.43881(11) 0.3221(3) 0.0413(7) Uani 1 1 d D . . . .
H10 H 0.3166 0.4418 0.2482 0.050 Uiso 1 1 calc R U . B 1
C11 C 0.34768(10) 0.43505(18) 0.3670(3) 0.0413(7) Uani 0.5 1 d D . P B 1
H11 H 0.3655 0.4355 0.3236 0.050 Uiso 0.5 1 calc R U P B 1
C12 C 0.35062(8) 0.43062(17) 0.4755(3) 0.0413(7) Uani 0.5 1 d D . P B 1
H12 H 0.3705 0.4280 0.5059 0.050 Uiso 0.5 1 calc R U P B 1
C11A C 0.31907(16) 0.46638(10) 0.3889(3) 0.0413(7) Uani 0.5 1 d D . P B 2
H11A H 0.3174 0.4882 0.3605 0.050 Uiso 0.5 1 calc R U P B 2
C12A C 0.32205(15) 0.46199(8) 0.4975(3) 0.0413(7) Uani 0.5 1 d D . P B 2
H12A H 0.3224 0.4808 0.5428 0.050 Uiso 0.5 1 calc R U P B 2
C13 C 0.37377(6) 0.51503(9) 0.6730(3) 0.0520(7) Uani 1 1 d D . . . .
C14 C 0.36275(10) 0.54486(11) 0.7151(3) 0.0520(7) Uani 1 1 d D . . . .
H14 H 0.3545 0.5453 0.7845 0.062 Uiso 1 1 calc R U . . .
C15 C 0.36377(12) 0.57405(10) 0.6555(4) 0.0520(7) Uani 1 1 d D . . . .
H15 H 0.3563 0.5943 0.6843 0.062 Uiso 1 1 calc R U . . .
C16 C 0.37582(11) 0.57350(10) 0.5536(4) 0.0520(7) Uani 1 1 d D . . . .
H16 H 0.3765 0.5934 0.5130 0.062 Uiso 1 1 calc R U . . .
C17 C 0.38684(12) 0.54368(11) 0.5115(3) 0.0520(7) Uani 1 1 d D . . . .
H17 H 0.3951 0.5433 0.4421 0.062 Uiso 1 1 calc R U . . .
C18 C 0.38580(10) 0.51453(10) 0.5711(4) 0.0520(7) Uani 1 1 d D . . . .
H18 H 0.3933 0.4943 0.5422 0.062 Uiso 1 1 calc R U . . .
O8 O 0.2525(2) 0.2933(4) 0.8112(12) 0.0702(14) Uani 0.5 1 d D . P C 1
C19 C 0.2265(2) 0.2992(2) 0.8378(9) 0.0702(14) Uani 0.5 1 d D . P C 1
C20 C 0.2187(3) 0.3037(4) 0.9525(9) 0.0702(14) Uani 0.5 1 d D . P C 1
H20A H 0.2374 0.3012 0.9950 0.105 Uiso 0.5 1 calc R U P C 1
H20B H 0.2035 0.2869 0.9737 0.105 Uiso 0.5 1 calc R U P C 1
H20C H 0.2101 0.3260 0.9634 0.105 Uiso 0.5 1 calc R U P C 1
C21 C 0.2013(3) 0.3020(4) 0.7568(11) 0.0702(14) Uani 0.5 1 d D . P C 1
H21A H 0.2100 0.2986 0.6864 0.105 Uiso 0.5 1 calc R U P C 1
H21B H 0.1919 0.3242 0.7610 0.105 Uiso 0.5 1 calc R U P C 1
H21C H 0.1856 0.2850 0.7705 0.105 Uiso 0.5 1 calc R U P C 1
O8A O 0.2547(2) 0.2894(4) 0.8077(12) 0.0702(14) Uani 0.5 1 d D . P C 2
C19A C 0.23021(19) 0.2780(2) 0.8345(9) 0.0702(14) Uani 0.5 1 d D . P C 2
C20A C 0.2254(3) 0.2664(4) 0.9461(10) 0.0702(14) Uani 0.5 1 d D . P C 2
H20D H 0.2443 0.2699 0.9867 0.105 Uiso 0.5 1 calc R U P C 2
H20E H 0.2202 0.2427 0.9460 0.105 Uiso 0.5 1 calc R U P C 2
H20F H 0.2085 0.2791 0.9781 0.105 Uiso 0.5 1 calc R U P C 2
C21A C 0.2041(3) 0.2753(4) 0.7568(11) 0.0702(14) Uani 0.5 1 d D . P C 2
H21D H 0.2109 0.2835 0.6880 0.105 Uiso 0.5 1 calc R U P C 2
H21E H 0.1867 0.2886 0.7815 0.105 Uiso 0.5 1 calc R U P C 2
H21F H 0.1979 0.2519 0.7505 0.105 Uiso 0.5 1 calc R U P C 2
O9 O 0.2989(3) 0.2403(3) 0.8003(10) 0.0659(16) Uani 0.5 1 d D . P C 1
C22 C 0.28130(19) 0.2301(2) 0.7345(8) 0.0659(16) Uani 0.5 1 d D . P C 1
C23 C 0.2595(3) 0.2021(3) 0.7597(11) 0.0659(16) Uani 0.5 1 d D . P C 1
H23A H 0.2622 0.1953 0.8333 0.099 Uiso 0.5 1 calc R U P C 1
H23B H 0.2637 0.1832 0.7133 0.099 Uiso 0.5 1 calc R U P C 1
H23C H 0.2382 0.2097 0.7491 0.099 Uiso 0.5 1 calc R U P C 1
C24 C 0.2808(4) 0.2452(4) 0.6259(9) 0.0659(16) Uani 0.5 1 d D . P C 1
H24A H 0.2962 0.2631 0.6218 0.099 Uiso 0.5 1 calc R U P C 1
H24B H 0.2603 0.2544 0.6117 0.099 Uiso 0.5 1 calc R U P C 1
H24C H 0.2856 0.2281 0.5736 0.099 Uiso 0.5 1 calc R U P C 1
O9A O 0.3085(3) 0.2393(3) 0.8226(10) 0.0659(16) Uani 0.5 1 d D . P C 2
C22A C 0.30197(19) 0.2213(2) 0.7499(8) 0.0659(16) Uani 0.5 1 d D . P C 2
C23A C 0.3061(4) 0.1842(2) 0.7590(12) 0.0659(16) Uani 0.5 1 d D . P C 2
H23D H 0.3142 0.1788 0.8291 0.099 Uiso 0.5 1 calc R U P C 2
H23E H 0.3207 0.1766 0.7052 0.099 Uiso 0.5 1 calc R U P C 2
H23F H 0.2863 0.1731 0.7488 0.099 Uiso 0.5 1 calc R U P C 2
C24A C 0.2896(4) 0.2357(3) 0.6489(10) 0.0659(16) Uani 0.5 1 d D . P C 2
H24D H 0.2879 0.2599 0.6555 0.099 Uiso 0.5 1 calc R U P C 2
H24E H 0.2692 0.2262 0.6347 0.099 Uiso 0.5 1 calc R U P C 2
H24F H 0.3035 0.2302 0.5907 0.099 Uiso 0.5 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O5 1.910(4) . ?
Cu1 O7 1.911(4) 2 ?
Cu1 O6 1.951(4) . ?
Cu1 O6 1.953(4) 2 ?
Si1 O5 1.577(4) . ?
Si1 O1 1.631(3) . ?
Si1 O2 1.655(5) . ?
Si1 C1A 1.874(6) . ?
Si1 C1 1.892(6) . ?
Si2 O6 1.609(4) . ?
Si2 O2 1.629(4) . ?
Si2 O3 1.630(4) . ?
Si2 C7 1.880(4) . ?
Si3 O7 1.586(5) . ?
Si3 O4 1.624(3) . ?
Si3 O3 1.655(4) . ?
Si3 C13 1.885(4) . ?
Na1 O8A 2.303(10) . ?
Na1 O5 2.320(5) . ?
Na1 O9A 2.337(11) . ?
Na1 O9 2.349(12) . ?
Na1 O8 2.372(10) . ?
Na1 O7 2.387(5) 2 ?
Na1 O3 2.618(5) 4_556 ?
Na1 O2 2.849(5) 4_556 ?
C1 C6 1.395(3) . ?
C1 C2 1.397(3) . ?
C2 C3 1.395(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C1A C6A 1.395(3) . ?
C1A C2A 1.397(3) . ?
C2A C3A 1.395(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.395(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.396(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.395(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7 C12 1.393(3) . ?
C7 C8A 1.395(2) . ?
C7 C12A 1.396(2) . ?
C7 C8 1.399(2) . ?
C8 C9 1.395(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(3) . ?
C9 H9 0.9500 . ?
C8A C9A 1.395(3) . ?
C8A H8A 0.9500 . ?
C9A C10 1.398(3) . ?
C9A H9A 0.9500 . ?
C10 C11A 1.394(3) . ?
C10 C11 1.394(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C11A C12A 1.395(3) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13 C18 1.395(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.395(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
O8 C19 1.205(3) . ?
C19 C20 1.505(3) . ?
C19 C21 1.506(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O8A C19A 1.205(3) . ?
C19A C20A 1.505(3) . ?
C19A C21A 1.506(3) . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
O9 C22 1.206(3) . ?
C22 C23 1.505(3) . ?
C22 C24 1.505(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
O9A C22A 1.205(3) . ?
C22A C24A 1.505(3) . ?
C22A C23A 1.506(3) . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?

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
O5 Cu1 O7 90.82(18) . 2 ?
O5 Cu1 O6 95.22(17) . . ?
O7 Cu1 O6 173.84(17) 2 . ?
O5 Cu1 O6 172.09(18) . 2 ?
O7 Cu1 O6 95.58(17) 2 2 ?
O6 Cu1 O6 78.50(18) . 2 ?
O5 Si1 O1 113.3(2) . . ?
O5 Si1 O2 110.6(2) . . ?
O1 Si1 O2 106.62(18) . . ?
O5 Si1 C1A 117.8(3) . . ?
O1 Si1 C1A 103.2(3) . . ?
O2 Si1 C1A 104.21(19) . . ?
O5 Si1 C1 107.0(3) . . ?
O1 Si1 C1 106.2(3) . . ?
O2 Si1 C1 113.1(2) . . ?
O6 Si2 O2 110.5(2) . . ?
O6 Si2 O3 109.8(2) . . ?
O2 Si2 O3 105.4(2) . . ?
O6 Si2 C7 109.64(18) . . ?
O2 Si2 C7 110.45(17) . . ?
O3 Si2 C7 111.08(17) . . ?
O7 Si3 O4 113.2(2) . . ?
O7 Si3 O3 110.7(2) . . ?
O4 Si3 O3 105.98(19) . . ?
O7 Si3 C13 113.2(2) . . ?
O4 Si3 C13 104.0(3) . . ?
O3 Si3 C13 109.28(17) . . ?
O8A Na1 O5 94.3(4) . . ?
O8A Na1 O9A 83.5(5) . . ?
O5 Na1 O9A 148.1(3) . . ?
O5 Na1 O9 140.7(3) . . ?
O5 Na1 O8 91.4(4) . . ?
O9 Na1 O8 76.9(5) . . ?
O8A Na1 O7 138.1(4) . 2 ?
O5 Na1 O7 70.61(16) . 2 ?
O9A Na1 O7 89.9(4) . 2 ?
O9 Na1 O7 94.3(3) . 2 ?
O8 Na1 O7 139.6(4) . 2 ?
O8A Na1 O3 126.7(4) . 4_556 ?
O5 Na1 O3 119.68(17) . 4_556 ?
O9A Na1 O3 85.5(3) . 4_556 ?
O9 Na1 O3 96.7(3) . 4_556 ?
O8 Na1 O3 126.2(4) . 4_556 ?
O7 Na1 O3 93.75(17) 2 4_556 ?
O8A Na1 O2 91.0(4) . 4_556 ?
O5 Na1 O2 85.06(16) . 4_556 ?
O9A Na1 O2 126.7(3) . 4_556 ?
O9 Na1 O2 130.8(3) . 4_556 ?
O8 Na1 O2 87.6(4) . 4_556 ?
O7 Na1 O2 124.73(16) 2 4_556 ?
O3 Na1 O2 56.40(13) 4_556 4_556 ?
Si1 O1 Si1 133.7(4) 4_556 . ?
Si2 O2 Si1 129.5(3) . . ?
Si2 O2 Na1 91.6(2) . 4_556 ?
Si1 O2 Na1 116.8(2) . 4_556 ?
Si2 O3 Si3 127.4(3) . . ?
Si2 O3 Na1 100.3(2) . 4_556 ?
Si3 O3 Na1 116.0(2) . 4_556 ?
Si3 O4 Si3 142.1(4) 3_556 . ?
Si1 O5 Cu1 136.0(3) . . ?
Si1 O5 Na1 122.1(2) . . ?
Cu1 O5 Na1 94.91(19) . . ?
Si2 O6 Cu1 129.9(2) . . ?
Si2 O6 Cu1 128.7(2) . 2 ?
Cu1 O6 Cu1 101.01(18) . 2 ?
Si3 O7 Cu1 133.1(3) . 2 ?
Si3 O7 Na1 114.3(2) . 2 ?
Cu1 O7 Na1 92.77(17) 2 2 ?
C6 C1 C2 119.9(2) . . ?
C6 C1 Si1 115.8(5) . . ?
C2 C1 Si1 124.4(5) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.1(2) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C6A C1A C2A 119.9(2) . . ?
C6A C1A Si1 119.2(5) . . ?
C2A C1A Si1 120.9(5) . . ?
C3A C2A C1A 120.0(2) . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C3A C4A 120.1(2) . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A C5A 119.9(2) . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C6A C5A C4A 120.0(2) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C1A C6A C5A 120.1(2) . . ?
C1A C6A H6A 119.9 . . ?
C5A C6A H6A 119.9 . . ?
C8A C7 C12A 119.84(18) . . ?
C12 C7 C8 119.77(18) . . ?
C12 C7 Si2 120.16(12) . . ?
C8A C7 Si2 120.02(12) . . ?
C12A C7 Si2 120.14(12) . . ?
C8 C7 Si2 120.07(12) . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C7 C8A C9A 120.1(2) . . ?
C7 C8A H8A 119.9 . . ?
C9A C8A H8A 119.9 . . ?
C8A C9A C10 120.0(2) . . ?
C8A C9A H9A 120.0 . . ?
C10 C9A H9A 120.0 . . ?
C11 C10 C9 119.92(18) . . ?
C11A C10 C9A 119.84(18) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.2(2) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C10 C11A C12A 120.1(2) . . ?
C10 C11A H11A 119.9 . . ?
C12A C11A H11A 119.9 . . ?
C11A C12A C7 120.1(2) . . ?
C11A C12A H12A 120.0 . . ?
C7 C12A H12A 120.0 . . ?
C18 C13 C14 119.7(2) . . ?
C18 C13 Si3 120.6(3) . . ?
C14 C13 Si3 119.7(3) . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C19 O8 Na1 152.9(8) . . ?
O8 C19 C20 120.4(3) . . ?
O8 C19 C21 120.4(3) . . ?
C20 C19 C21 119.1(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19A O8A Na1 152.1(8) . . ?
O8A C19A C20A 120.4(3) . . ?
O8A C19A C21A 120.4(3) . . ?
C20A C19A C21A 119.2(3) . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C19A C21A H21D 109.5 . . ?
C19A C21A H21E 109.5 . . ?
H21D C21A H21E 109.5 . . ?
C19A C21A H21F 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C22 O9 Na1 122.3(7) . . ?
O9 C22 C23 120.4(3) . . ?
O9 C22 C24 120.5(3) . . ?
C23 C22 C24 119.1(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22A O9A Na1 128.5(7) . . ?
O9A C22A C24A 120.5(3) . . ?
O9A C22A C23A 120.4(3) . . ?
C24A C22A C23A 119.1(3) . . ?
C22A C23A H23D 109.5 . . ?
C22A C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C22A C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C22A C24A H24D 109.5 . . ?
C22A C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C22A C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?

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
O5 Si1 O1 Si1 49.01(18) . . . 4_556 ?
O2 Si1 O1 Si1 -72.90(16) . . . 4_556 ?
C1A Si1 O1 Si1 177.62(19) . . . 4_556 ?
C1 Si1 O1 Si1 166.24(13) . . . 4_556 ?
O6 Si2 O2 Si1 -30.8(4) . . . . ?
O3 Si2 O2 Si1 -149.3(3) . . . . ?
C7 Si2 O2 Si1 90.7(3) . . . . ?
O6 Si2 O2 Na1 96.6(2) . . . 4_556 ?
O3 Si2 O2 Na1 -21.9(2) . . . 4_556 ?
C7 Si2 O2 Na1 -141.90(10) . . . 4_556 ?
O5 Si1 O2 Si2 12.2(4) . . . . ?
O1 Si1 O2 Si2 135.9(3) . . . . ?
C1A Si1 O2 Si2 -115.3(4) . . . . ?
C1 Si1 O2 Si2 -107.8(4) . . . . ?
O5 Si1 O2 Na1 -105.0(3) . . . 4_556 ?
O1 Si1 O2 Na1 18.7(3) . . . 4_556 ?
C1A Si1 O2 Na1 127.5(3) . . . 4_556 ?
C1 Si1 O2 Na1 135.0(3) . . . 4_556 ?
O6 Si2 O3 Si3 39.7(4) . . . . ?
O2 Si2 O3 Si3 158.7(3) . . . . ?
C7 Si2 O3 Si3 -81.7(3) . . . . ?
O6 Si2 O3 Na1 -94.6(2) . . . 4_556 ?
O2 Si2 O3 Na1 24.3(2) . . . 4_556 ?
C7 Si2 O3 Na1 143.94(12) . . . 4_556 ?
O7 Si3 O3 Si2 -13.6(4) . . . . ?
O4 Si3 O3 Si2 -136.7(3) . . . . ?
C13 Si3 O3 Si2 111.8(3) . . . . ?
O7 Si3 O3 Na1 114.9(2) . . . 4_556 ?
O4 Si3 O3 Na1 -8.2(3) . . . 4_556 ?
C13 Si3 O3 Na1 -119.7(2) . . . 4_556 ?
O7 Si3 O4 Si3 -52.13(19) . . . 3_556 ?
O3 Si3 O4 Si3 69.37(17) . . . 3_556 ?
C13 Si3 O4 Si3 -175.45(11) . . . 3_556 ?
O1 Si1 O5 Cu1 -111.6(4) . . . . ?
O2 Si1 O5 Cu1 8.0(5) . . . . ?
C1A Si1 O5 Cu1 127.7(4) . . . . ?
C1 Si1 O5 Cu1 131.7(4) . . . . ?
O1 Si1 O5 Na1 30.8(4) . . . . ?
O2 Si1 O5 Na1 150.5(3) . . . . ?
C1A Si1 O5 Na1 -89.8(3) . . . . ?
C1 Si1 O5 Na1 -85.9(4) . . . . ?
O2 Si2 O6 Cu1 34.5(4) . . . . ?
O3 Si2 O6 Cu1 150.3(3) . . . . ?
C7 Si2 O6 Cu1 -87.4(3) . . . . ?
O2 Si2 O6 Cu1 -153.5(3) . . . 2 ?
O3 Si2 O6 Cu1 -37.7(4) . . . 2 ?
C7 Si2 O6 Cu1 84.6(3) . . . 2 ?
O4 Si3 O7 Cu1 96.9(4) . . . 2 ?
O3 Si3 O7 Cu1 -21.9(4) . . . 2 ?
C13 Si3 O7 Cu1 -145.0(3) . . . 2 ?
O4 Si3 O7 Na1 -22.7(3) . . . 2 ?
O3 Si3 O7 Na1 -141.5(2) . . . 2 ?
C13 Si3 O7 Na1 95.4(2) . . . 2 ?
O5 Si1 C1 C6 -53.9(4) . . . . ?
O1 Si1 C1 C6 -175.3(4) . . . . ?
O2 Si1 C1 C6 68.2(4) . . . . ?
C1A Si1 C1 C6 108.2(19) . . . . ?
O5 Si1 C1 C2 126.1(4) . . . . ?
O1 Si1 C1 C2 4.7(4) . . . . ?
O2 Si1 C1 C2 -111.8(4) . . . . ?
C1A Si1 C1 C2 -71.8(19) . . . . ?
O5 Si1 C1A C6A -19.9(4) . . . . ?
O1 Si1 C1A C6A -145.6(4) . . . . ?
O2 Si1 C1A C6A 103.1(4) . . . . ?
C1 Si1 C1A C6A -39.3(19) . . . . ?
O5 Si1 C1A C2A 160.1(4) . . . . ?
O1 Si1 C1A C2A 34.4(4) . . . . ?
O2 Si1 C1A C2A -76.9(4) . . . . ?
C1 Si1 C1A C2A 140.7(19) . . . . ?
O6 Si2 C7 C12 -40.8(3) . . . . ?
O2 Si2 C7 C12 -162.7(3) . . . . ?
O3 Si2 C7 C12 80.7(3) . . . . ?
O6 Si2 C7 C8A 43.4(3) . . . . ?
O2 Si2 C7 C8A -78.5(3) . . . . ?
O3 Si2 C7 C8A 164.9(3) . . . . ?
O6 Si2 C7 C12A -136.6(3) . . . . ?
O2 Si2 C7 C12A 101.5(3) . . . . ?
O3 Si2 C7 C12A -15.1(3) . . . . ?
O6 Si2 C7 C8 139.2(3) . . . . ?
O2 Si2 C7 C8 17.3(3) . . . . ?
O3 Si2 C7 C8 -99.3(3) . . . . ?
C12 C7 C8A C9A -65.5(2) . . . . ?
C8 C7 C8A C9A 61.0(2) . . . . ?
C8 C9 C10 C11A -65.7(2) . . . . ?
C8 C9 C10 C9A 60.9(2) . . . . ?
C8A C9A C10 C11 65.7(2) . . . . ?
C8A C9A C10 C9 -61.0(2) . . . . ?
C11A C10 C11 C12 61.0(2) . . . . ?
C9A C10 C11 C12 -65.6(2) . . . . ?
C8A C7 C12 C11 65.7(2) . . . . ?
C12A C7 C12 C11 -60.9(2) . . . . ?
C9 C10 C11A C12A 65.7(2) . . . . ?
C12 C7 C12A C11A 60.9(2) . . . . ?
C8 C7 C12A C11A -65.7(2) . . . . ?
O7 Si3 C13 C18 27.3(3) . . . . ?
O4 Si3 C13 C18 150.7(2) . . . . ?
O3 Si3 C13 C18 -96.5(3) . . . . ?
O7 Si3 C13 C14 -152.7(3) . . . . ?
O4 Si3 C13 C14 -29.4(2) . . . . ?
O3 Si3 C13 C14 83.5(3) . . . . ?

_refine_diff_density_max         1.072
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.136

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11
_database_code_depnum_ccdc_archive 'CCDC 2355331'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H45 Cu2 K2 N O14 Si6'
_chemical_formula_sum            'C42 H45 Cu2 K2 N O14 Si6'
_chemical_formula_weight         1161.63

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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   30.83614(11)
_cell_length_b                   12.82684(4)
_cell_length_c                   25.03897(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.0014(3)
_cell_angle_gamma                90
_cell_volume                     9781.70(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    139819
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      77.48

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_F_000             4768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    4.563
_shelx_estimated_absorpt_T_min   0.478
_shelx_estimated_absorpt_T_max   0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_T_max  1.000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            222459
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.902
_diffrn_reflns_theta_max         77.819
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10393
_reflns_number_gt                9781
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0655P)²+21.404P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10393
_refine_ls_number_parameters     697
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.1077
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.54823(2) 0.78871(2) 0.24514(2) 0.01884(8) Uani 1 1 d . . . . .
Cu2 Cu 0.51140(2) 0.48790(2) 0.31153(2) 0.01885(8) Uani 1 1 d . . . . .
K1 K 0.65407(2) 0.68547(4) 0.24266(2) 0.02825(11) Uani 1 1 d . . . . .
K2 K 0.53602(2) 0.61077(4) 0.44812(2) 0.02787(11) Uani 1 1 d . . . . .
Si1 Si 0.61317(2) 0.52561(4) 0.35412(2) 0.02023(12) Uani 1 1 d . . . . .
Si2 Si 0.61202(2) 0.76610(5) 0.35824(2) 0.02083(12) Uani 1 1 d . . . . .
Si3 Si 0.52073(2) 0.82882(4) 0.36254(2) 0.01980(12) Uani 1 1 d . . . . .
Si4 Si 0.43264(2) 0.75443(4) 0.37622(2) 0.02007(12) Uani 1 1 d . . . . .
Si5 Si 0.42865(2) 0.51696(4) 0.37375(2) 0.01941(12) Uani 1 1 d . . . . .
Si6 Si 0.41053(2) 0.45529(5) 0.25848(2) 0.01996(12) Uani 1 1 d . . . . .
O1 O 0.62741(5) 0.64551(13) 0.36948(6) 0.0276(3) Uani 1 1 d . . . . .
O2 O 0.56891(5) 0.78363(11) 0.38899(6) 0.0217(3) Uani 1 1 d . . . . .
O3 O 0.48570(5) 0.77517(12) 0.39700(6) 0.0220(3) Uani 1 1 d . . . . .
O4 O 0.42337(5) 0.63539(12) 0.39574(6) 0.0236(3) Uani 1 1 d . . . . .
O5 O 0.39779(5) 0.50705(12) 0.31375(6) 0.0217(3) Uani 1 1 d . . . . .
O6 O 0.62202(5) 0.50969(12) 0.29130(6) 0.0225(3) Uani 1 1 d . . . . .
O7 O 0.56421(5) 0.49981(13) 0.36125(6) 0.0267(3) Uani 1 1 d . . . . .
O8 O 0.60078(5) 0.79407(13) 0.29596(6) 0.0259(3) Uani 1 1 d . . . . .
O9 O 0.50954(5) 0.79540(12) 0.30027(6) 0.0213(3) Uani 1 1 d . . . . .
O10 O 0.41957(5) 0.77031(13) 0.31305(6) 0.0244(3) Uani 1 1 d . . . . .
O11 O 0.47819(5) 0.48458(12) 0.37062(6) 0.0240(3) Uani 1 1 d . . . . .
O12 O 0.46066(5) 0.48193(12) 0.25428(6) 0.0227(3) Uani 1 1 d . . . . .
C1 C 0.65828(11) 0.4584(2) 0.40105(8) 0.0316(17) Uani 0.5 1 d D . P A 1
C2 C 0.70115(12) 0.4961(2) 0.40473(13) 0.0298(12) Uani 0.5 1 d D . P A 1
H2 H 0.7072 0.5546 0.3838 0.036 Uiso 0.5 1 calc R U P A 1
C3 C 0.73508(10) 0.4477(3) 0.43919(15) 0.0340(10) Uani 0.5 1 d D . P A 1
H3 H 0.7642 0.4733 0.4417 0.041 Uiso 0.5 1 calc R U P A 1
C4 C 0.72632(12) 0.3620(3) 0.46991(13) 0.0395(15) Uani 0.5 1 d D . P A 1
H4 H 0.7495 0.3292 0.4934 0.047 Uiso 0.5 1 calc R U P A 1
C5 C 0.68363(14) 0.3240(3) 0.46643(15) 0.0340(13) Uani 0.5 1 d D . P A 1
H5 H 0.6777 0.2655 0.4874 0.041 Uiso 0.5 1 calc R U P A 1
C6 C 0.64957(11) 0.3725(3) 0.43186(14) 0.0283(11) Uani 0.5 1 d D . P A 1
H6 H 0.6204 0.3468 0.4293 0.034 Uiso 0.5 1 calc R U P A 1
C1A C 0.64841(12) 0.4383(2) 0.40199(8) 0.0237(14) Uani 0.5 1 d D . P A 2
C2A C 0.69377(12) 0.4527(3) 0.41296(14) 0.0268(11) Uani 0.5 1 d D . P A 2
H2A H 0.7071 0.5077 0.3959 0.032 Uiso 0.5 1 calc R U P A 2
C3A C 0.71950(11) 0.3864(3) 0.44898(15) 0.0367(14) Uani 0.5 1 d D . P A 2
H3A H 0.7504 0.3962 0.4565 0.044 Uiso 0.5 1 calc R U P A 2
C4A C 0.70003(15) 0.3056(3) 0.47406(14) 0.049(2) Uani 0.5 1 d D . P A 2
H4A H 0.7177 0.2605 0.4986 0.059 Uiso 0.5 1 calc R U P A 2
C5A C 0.65474(15) 0.2910(3) 0.46318(17) 0.0544(17) Uani 0.5 1 d D . P A 2
H5A H 0.6415 0.2360 0.4803 0.065 Uiso 0.5 1 calc R U P A 2
C6A C 0.62895(12) 0.3573(3) 0.42717(16) 0.0349(13) Uani 0.5 1 d D . P A 2
H6A H 0.5981 0.3474 0.4197 0.042 Uiso 0.5 1 calc R U P A 2
C7 C 0.66018(7) 0.84385(19) 0.39072(8) 0.0264(4) Uani 1 1 d . . . . .
C8 C 0.66117(9) 0.9520(2) 0.38669(10) 0.0345(5) Uani 1 1 d . . . . .
H8 H 0.6360 0.9881 0.3692 0.041 Uiso 1 1 calc R U . . .
C9 C 0.69879(11) 1.0084(2) 0.40798(12) 0.0462(7) Uani 1 1 d . . . . .
H9 H 0.6990 1.0822 0.4050 0.055 Uiso 1 1 calc R U . . .
C10 C 0.73565(10) 0.9565(3) 0.43328(11) 0.0490(8) Uani 1 1 d . . . . .
H10 H 0.7612 0.9950 0.4476 0.059 Uiso 1 1 calc R U . . .
C11 C 0.73571(9) 0.8499(3) 0.43795(11) 0.0434(7) Uani 1 1 d . . . . .
H11 H 0.7611 0.8146 0.4556 0.052 Uiso 1 1 calc R U . . .
C12 C 0.69821(8) 0.7934(2) 0.41659(9) 0.0327(5) Uani 1 1 d . . . . .
H12 H 0.6984 0.7196 0.4196 0.039 Uiso 1 1 calc R U . . .
C13 C 0.52039(8) 0.97253(18) 0.37082(9) 0.0283(5) Uani 1 1 d . . . . .
C14 C 0.50269(10) 1.0213(2) 0.41288(10) 0.0363(5) Uani 1 1 d . . . . .
H14 H 0.4892 0.9803 0.4373 0.044 Uiso 1 1 calc R U . . .
C15 C 0.50481(11) 1.1292(2) 0.41910(11) 0.0441(7) Uani 1 1 d . . . . .
H15 H 0.4926 1.1614 0.4475 0.053 Uiso 1 1 calc R U . . .
C16 C 0.52470(10) 1.1900(2) 0.38386(12) 0.0426(6) Uani 1 1 d . . . . .
H16 H 0.5261 1.2636 0.3882 0.051 Uiso 1 1 calc R U . . .
C17 C 0.54243(10) 1.1432(2) 0.34238(12) 0.0399(6) Uani 1 1 d . . . . .
H17 H 0.5563 1.1845 0.3184 0.048 Uiso 1 1 calc R U . . .
C18 C 0.53993(9) 1.03582(19) 0.33586(10) 0.0337(5) Uani 1 1 d . . . . .
H18 H 0.5518 1.0046 0.3069 0.040 Uiso 1 1 calc R U . . .
C19 C 0.40243(3) 0.84789(9) 0.41475(4) 0.0242(4) Uani 1 1 d D . . . .
C20 C 0.40472(11) 0.8378(2) 0.47102(10) 0.0408(17) Uani 0.5 1 d D . P B 1
H20 H 0.4217 0.7834 0.4897 0.049 Uiso 0.5 1 calc R U P B 1
C21 C 0.38226(12) 0.9073(3) 0.49952(10) 0.0394(15) Uani 0.5 1 d D . P B 1
H21 H 0.3839 0.9001 0.5376 0.047 Uiso 0.5 1 calc R U P B 1
C20A C 0.41872(9) 0.8725(3) 0.46869(11) 0.0416(16) Uani 0.5 1 d D . P B 2
H20A H 0.4453 0.8416 0.4859 0.050 Uiso 0.5 1 calc R U P B 2
C21A C 0.39623(10) 0.9420(3) 0.49724(11) 0.0394(15) Uani 0.5 1 d D . P B 2
H21A H 0.4075 0.9582 0.5338 0.047 Uiso 0.5 1 calc R U P B 2
C22 C 0.35727(6) 0.98760(14) 0.47236(7) 0.0328(5) Uani 1 1 d D . . . .
H22 H 0.3419 1.0351 0.4918 0.039 Uiso 1 1 calc R U . B 1
C23 C 0.35506(12) 0.9973(2) 0.41656(11) 0.0371(14) Uani 0.5 1 d D . P B 1
H23 H 0.3381 1.0517 0.3978 0.044 Uiso 0.5 1 calc R U P B 1
C24 C 0.37755(11) 0.9277(2) 0.38813(10) 0.0302(12) Uani 0.5 1 d D . P B 1
H24 H 0.3758 0.9350 0.3501 0.036 Uiso 0.5 1 calc R U P B 1
C23A C 0.34088(10) 0.9634(3) 0.41862(11) 0.0403(15) Uani 0.5 1 d D . P B 2
H23A H 0.3143 0.9943 0.4015 0.048 Uiso 0.5 1 calc R U P B 2
C24A C 0.36343(9) 0.8939(2) 0.39011(10) 0.0294(12) Uani 0.5 1 d D . P B 2
H24A H 0.3521 0.8778 0.3535 0.035 Uiso 0.5 1 calc R U P B 2
C25 C 0.40551(7) 0.42827(17) 0.42110(8) 0.0227(4) Uani 1 1 d . . . . .
C26 C 0.41749(8) 0.32290(19) 0.42341(9) 0.0276(4) Uani 1 1 d . . . . .
H26 H 0.4379 0.2988 0.4015 0.033 Uiso 1 1 calc R U . . .
C27 C 0.40031(8) 0.2524(2) 0.45682(9) 0.0319(5) Uani 1 1 d . . . . .
H27 H 0.4091 0.1814 0.4578 0.038 Uiso 1 1 calc R U . . .
C28 C 0.37021(8) 0.2867(2) 0.48877(9) 0.0318(5) Uani 1 1 d . . . . .
H28 H 0.3581 0.2389 0.5114 0.038 Uiso 1 1 calc R U . . .
C29 C 0.35787(7) 0.3908(2) 0.48769(9) 0.0294(5) Uani 1 1 d . . . . .
H29 H 0.3374 0.4142 0.5098 0.035 Uiso 1 1 calc R U . . .
C30 C 0.37536(7) 0.46134(19) 0.45428(8) 0.0258(4) Uani 1 1 d . . . . .
H30 H 0.3668 0.5325 0.4540 0.031 Uiso 1 1 calc R U . . .
C31 C 0.40006(8) 0.31235(18) 0.25691(9) 0.0272(4) Uani 1 1 d . . . . .
C32 C 0.42874(9) 0.24498(19) 0.28913(10) 0.0330(5) Uani 1 1 d . . . . .
H32 H 0.4540 0.2730 0.3111 0.040 Uiso 1 1 calc R U . . .
C33 C 0.42128(10) 0.1377(2) 0.28985(11) 0.0399(6) Uani 1 1 d . . . . .
H33 H 0.4410 0.0937 0.3126 0.048 Uiso 1 1 calc R U . . .
C34 C 0.38525(11) 0.0958(2) 0.25747(12) 0.0437(6) Uani 1 1 d . . . . .
H34 H 0.3801 0.0228 0.2578 0.052 Uiso 1 1 calc R U . . .
C35 C 0.35642(10) 0.1603(2) 0.22435(11) 0.0427(6) Uani 1 1 d . . . . .
H35 H 0.3318 0.1313 0.2017 0.051 Uiso 1 1 calc R U . . .
C36 C 0.36366(9) 0.2679(2) 0.22436(10) 0.0334(5) Uani 1 1 d . . . . .
H36 H 0.3436 0.3116 0.2020 0.040 Uiso 1 1 calc R U . . .
O13 O 0.71448(6) 0.79083(15) 0.19681(8) 0.0419(4) Uani 1 1 d D . . . .
C37 C 0.72737(13) 0.7523(3) 0.14763(16) 0.0795(14) Uani 1 1 d D . . . .
H37A H 0.7592 0.7370 0.1534 0.095 Uiso 1 1 calc R U . . .
H37B H 0.7211 0.8051 0.1186 0.095 Uiso 1 1 calc R U . . .
C38 C 0.70140(10) 0.6539(3) 0.13186(15) 0.0567(8) Uani 1 1 d D . . . .
H38A H 0.7078 0.6022 0.1608 0.085 Uiso 1 1 calc R U . . .
H38B H 0.7096 0.6257 0.0985 0.085 Uiso 1 1 calc R U . . .
H38C H 0.6700 0.6700 0.1261 0.085 Uiso 1 1 calc R U . . .
C39 C 0.73723(15) 0.8862(3) 0.21408(17) 0.0814(14) Uani 1 1 d D . . . .
H39A H 0.7324 0.9386 0.1847 0.098 Uiso 1 1 calc R U . . .
H39B H 0.7692 0.8730 0.2233 0.098 Uiso 1 1 calc R U . . .
C40 C 0.71936(12) 0.9258(3) 0.26323(14) 0.0605(9) Uani 1 1 d D . . . .
H40A H 0.7253 0.8745 0.2925 0.091 Uiso 1 1 calc R U . . .
H40B H 0.6876 0.9366 0.2540 0.091 Uiso 1 1 calc R U . . .
H40C H 0.7336 0.9920 0.2751 0.091 Uiso 1 1 calc R U . . .
N1 N 0.74208(9) 0.6502(3) 0.30808(12) 0.0588(7) Uani 1 1 d . . . . .
C41 C 0.77347(10) 0.6945(3) 0.32478(12) 0.0567(9) Uani 1 1 d . . . . .
C42 C 0.81293(12) 0.7523(5) 0.34570(15) 0.0814(15) Uani 1 1 d . . . . .
H42A H 0.8170 0.7523 0.3853 0.122 Uiso 1 1 calc R U . . .
H42B H 0.8101 0.8242 0.3324 0.122 Uiso 1 1 calc R U . . .
H42C H 0.8383 0.7193 0.3335 0.122 Uiso 1 1 calc R U . . .
O14 O 0.51854(6) 0.40146(14) 0.47052(7) 0.0362(4) Uani 1 1 d . . . . .
H14A H 0.5425 0.3697 0.4811 0.054 Uiso 1 1 d R U . . .
H14B H 0.5059 0.3719 0.4419 0.054 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.8985(15) . ?
Cu1 O10 1.9019(15) 2_655 ?
Cu1 O9 1.9596(14) 2_655 ?
Cu1 O9 1.9624(14) . ?
Cu1 Cu1 3.0223(6) 2_655 ?
Cu2 O7 1.8948(16) . ?
Cu2 O11 1.9272(15) . ?
Cu2 O12 1.9511(14) . ?
Cu2 O12 1.9765(14) 2_655 ?
Cu2 Cu2 3.0512(6) 2_655 ?
K1 O8 2.6660(16) . ?
K1 O13 2.6987(18) . ?
K1 O10 2.7010(16) 2_655 ?
K1 O6 2.8143(16) . ?
K1 N1 2.977(3) . ?
K1 O5 3.0139(16) 2_655 ?
K1 C38 3.355(3) . ?
K2 O3 2.8056(16) . ?
K2 O14 2.812(2) . ?
K2 O14 2.8421(19) 5_666 ?
K2 O7 2.8466(16) . ?
K2 O11 2.9127(16) . ?
K2 O2 2.9337(15) . ?
K2 C27 3.337(2) 5_666 ?
K2 C28 3.340(2) 5_666 ?
K2 C29 3.412(2) 5_666 ?
K2 C26 3.418(2) 5_666 ?
K2 C30 3.494(2) 5_666 ?
Si1 O7 1.5828(16) . ?
Si1 O1 1.6289(17) . ?
Si1 O6 1.6508(15) . ?
Si1 C1A 1.861(3) . ?
Si1 C1 1.883(3) . ?
Si2 O8 1.5848(15) . ?
Si2 O1 1.6294(17) . ?
Si2 O2 1.6525(15) . ?
Si2 C7 1.866(2) . ?
Si3 O9 1.6019(15) . ?
Si3 O2 1.6352(15) . ?
Si3 O3 1.6360(15) . ?
Si3 C13 1.855(2) . ?
Si4 O10 1.5831(15) . ?
Si4 O4 1.6419(16) . ?
Si4 O3 1.6589(15) . ?
Si4 C19 1.8755(16) . ?
Si5 O11 1.5969(15) . ?
Si5 O4 1.6325(16) . ?
Si5 O5 1.6527(15) . ?
Si5 C25 1.864(2) . ?
Si6 O12 1.6027(15) . ?
Si6 O6 1.6300(15) 2_655 ?
Si6 O5 1.6372(15) . ?
Si6 C31 1.861(2) . ?
C1 C6 1.396(2) . ?
C1 C2 1.397(2) . ?
C2 C3 1.393(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C1A C2A 1.395(2) . ?
C1A C6A 1.399(2) . ?
C2A C3A 1.394(2) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.395(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.393(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.394(2) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7 C8 1.392(4) . ?
C7 C12 1.405(3) . ?
C8 C9 1.400(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.398(3) . ?
C13 C14 1.407(3) . ?
C14 C15 1.394(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.386(2) . ?
C19 C24A 1.394(2) . ?
C19 C20A 1.402(2) . ?
C19 C20 1.406(2) . ?
C20 C21 1.392(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.398(2) . ?
C21 H21 0.9500 . ?
C20A C21A 1.393(2) . ?
C20A H20A 0.9500 . ?
C21A C22 1.393(2) . ?
C21A H21A 0.9500 . ?
C22 C23 1.394(2) . ?
C22 C23A 1.396(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C23A C24A 1.394(2) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C25 C26 1.400(3) . ?
C25 C30 1.406(3) . ?
C26 C27 1.391(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.399(3) . ?
C31 C36 1.401(3) . ?
C32 C33 1.396(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O13 C37 1.439(2) . ?
O13 C39 1.442(2) . ?
C37 C38 1.514(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.513(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N1 C41 1.144(5) . ?
C41 C42 1.451(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O14 H14A 0.8492 . ?
O14 H14B 0.8499 . ?

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 O10 91.42(6) . 2_655 ?
O8 Cu1 O9 172.07(6) . 2_655 ?
O10 Cu1 O9 95.57(6) 2_655 2_655 ?
O8 Cu1 O9 94.37(6) . . ?
O10 Cu1 O9 172.73(6) 2_655 . ?
O9 Cu1 O9 78.97(6) 2_655 . ?
O7 Cu2 O11 90.15(6) . . ?
O7 Cu2 O12 173.62(6) . . ?
O11 Cu2 O12 95.84(6) . . ?
O7 Cu2 O12 96.27(6) . 2_655 ?
O11 Cu2 O12 172.92(6) . 2_655 ?
O12 Cu2 O12 77.88(7) . 2_655 ?
O8 K1 O13 118.15(6) . . ?
O8 K1 O10 60.91(5) . 2_655 ?
O13 K1 O10 99.15(6) . 2_655 ?
O8 K1 O6 85.20(5) . . ?
O13 K1 O6 153.86(6) . . ?
O10 K1 O6 102.86(5) 2_655 . ?
O8 K1 N1 112.59(7) . . ?
O13 K1 N1 71.31(8) . . ?
O10 K1 N1 164.97(8) 2_655 . ?
O6 K1 N1 89.53(7) . . ?
O8 K1 O5 107.94(5) . 2_655 ?
O13 K1 O5 122.13(5) . 2_655 ?
O10 K1 O5 73.88(5) 2_655 2_655 ?
O6 K1 O5 52.98(4) . 2_655 ?
N1 K1 O5 120.91(7) . 2_655 ?
O8 K1 C38 149.19(7) . . ?
O13 K1 C38 44.79(6) . . ?
O10 K1 C38 93.49(7) 2_655 . ?
O6 K1 C38 119.25(7) . . ?
N1 K1 C38 87.69(8) . . ?
O5 K1 C38 77.78(6) 2_655 . ?
O3 K2 O14 134.34(5) . . ?
O3 K2 O14 91.22(5) . 5_666 ?
O14 K2 O14 69.56(6) . 5_666 ?
O3 K2 O7 103.91(5) . . ?
O14 K2 O7 76.47(5) . . ?
O14 K2 O7 143.69(5) 5_666 . ?
O3 K2 O11 82.90(4) . . ?
O14 K2 O11 59.06(5) . . ?
O14 K2 O11 94.44(5) 5_666 . ?
O7 K2 O11 56.04(4) . . ?
O3 K2 O2 53.98(4) . . ?
O14 K2 O2 156.13(5) . . ?
O14 K2 O2 133.92(5) 5_666 . ?
O7 K2 O2 79.71(4) . . ?
O11 K2 O2 107.92(4) . . ?
O3 K2 C27 98.74(6) . 5_666 ?
O14 K2 C27 118.00(6) . 5_666 ?
O14 K2 C27 82.30(6) 5_666 5_666 ?
O7 K2 C27 126.30(6) . 5_666 ?
O11 K2 C27 176.36(5) . 5_666 ?
O2 K2 C27 75.60(5) . 5_666 ?
O3 K2 C28 107.22(6) . 5_666 ?
O14 K2 C28 117.41(6) . 5_666 ?
O14 K2 C28 104.38(6) 5_666 5_666 ?
O7 K2 C28 102.31(6) . 5_666 ?
O11 K2 C28 158.20(6) . 5_666 ?
O2 K2 C28 66.37(5) . 5_666 ?
C27 K2 C28 24.00(6) 5_666 5_666 ?
O3 K2 C29 129.82(6) . 5_666 ?
O14 K2 C29 95.75(6) . 5_666 ?
O14 K2 C29 107.07(5) 5_666 5_666 ?
O7 K2 C29 88.40(5) . 5_666 ?
O11 K2 C29 138.82(5) . 5_666 ?
O2 K2 C29 81.97(5) . 5_666 ?
C27 K2 C29 41.69(6) 5_666 5_666 ?
C28 K2 C29 23.68(6) 5_666 5_666 ?
O3 K2 C26 111.28(5) . 5_666 ?
O14 K2 C26 96.62(5) . 5_666 ?
O14 K2 C26 63.08(5) 5_666 5_666 ?
O7 K2 C26 135.26(5) . 5_666 ?
O11 K2 C26 152.66(5) . 5_666 ?
O2 K2 C26 99.18(5) . 5_666 ?
C27 K2 C26 23.73(6) 5_666 5_666 ?
C28 K2 C26 41.60(5) 5_666 5_666 ?
C29 K2 C26 47.79(5) 5_666 5_666 ?
O3 K2 C30 146.55(5) . 5_666 ?
O14 K2 C30 76.18(5) . 5_666 ?
O14 K2 C30 88.28(5) 5_666 5_666 ?
O7 K2 C30 95.93(5) . 5_666 ?
O11 K2 C30 130.49(5) . 5_666 ?
O2 K2 C30 105.00(5) . 5_666 ?
C27 K2 C30 48.07(6) 5_666 5_666 ?
C28 K2 C30 41.31(6) 5_666 5_666 ?
C29 K2 C30 23.30(5) 5_666 5_666 ?
C26 K2 C30 40.59(5) 5_666 5_666 ?
O7 Si1 O1 113.42(9) . . ?
O7 Si1 O6 112.62(8) . . ?
O1 Si1 O6 105.25(8) . . ?
O7 Si1 C1A 105.83(14) . . ?
O1 Si1 C1A 107.90(11) . . ?
O6 Si1 C1A 111.86(8) . . ?
O7 Si1 C1 117.29(13) . . ?
O1 Si1 C1 98.00(11) . . ?
O6 Si1 C1 108.77(8) . . ?
O8 Si2 O1 113.44(9) . . ?
O8 Si2 O2 111.09(8) . . ?
O1 Si2 O2 106.41(8) . . ?
O8 Si2 C7 110.14(9) . . ?
O1 Si2 C7 103.98(10) . . ?
O2 Si2 C7 111.55(9) . . ?
O9 Si3 O2 110.07(8) . . ?
O9 Si3 O3 109.96(8) . . ?
O2 Si3 O3 105.69(8) . . ?
O9 Si3 C13 111.75(9) . . ?
O2 Si3 C13 109.12(9) . . ?
O3 Si3 C13 110.07(9) . . ?
O10 Si4 O4 112.84(8) . . ?
O10 Si4 O3 112.17(8) . . ?
O4 Si4 O3 105.36(8) . . ?
O10 Si4 C19 111.24(7) . . ?
O4 Si4 C19 108.52(6) . . ?
O3 Si4 C19 106.32(6) . . ?
O11 Si5 O4 113.90(8) . . ?
O11 Si5 O5 110.76(8) . . ?
O4 Si5 O5 107.74(8) . . ?
O11 Si5 C25 109.69(9) . . ?
O4 Si5 C25 106.57(9) . . ?
O5 Si5 C25 107.94(9) . . ?
O12 Si6 O6 110.09(8) . 2_655 ?
O12 Si6 O5 109.31(8) . . ?
O6 Si6 O5 105.80(8) 2_655 . ?
O12 Si6 C31 112.00(10) . . ?
O6 Si6 C31 108.75(9) 2_655 . ?
O5 Si6 C31 110.71(9) . . ?
Si1 O1 Si2 142.66(10) . . ?
Si3 O2 Si2 127.27(9) . . ?
Si3 O2 K2 96.22(6) . . ?
Si2 O2 K2 119.94(7) . . ?
Si3 O3 Si4 127.02(9) . . ?
Si3 O3 K2 101.13(7) . . ?
Si4 O3 K2 118.07(7) . . ?
Si5 O4 Si4 137.20(10) . . ?
Si6 O5 Si5 128.27(9) . . ?
Si6 O5 K1 95.26(6) . 2_655 ?
Si5 O5 K1 123.74(7) . 2_655 ?
Si6 O6 Si1 127.43(10) 2_655 . ?
Si6 O6 K1 103.17(7) 2_655 . ?
Si1 O6 K1 115.78(8) . . ?
Si1 O7 Cu2 132.81(9) . . ?
Si1 O7 K2 113.10(8) . . ?
Cu2 O7 K2 102.05(6) . . ?
Si2 O8 Cu1 133.12(9) . . ?
Si2 O8 K1 108.50(8) . . ?
Cu1 O8 K1 100.02(6) . . ?
Si3 O9 Cu1 127.90(8) . 2_655 ?
Si3 O9 Cu1 129.37(9) . . ?
Cu1 O9 Cu1 100.81(6) 2_655 . ?
Si4 O10 Cu1 134.38(9) . 2_655 ?
Si4 O10 K1 121.76(8) . 2_655 ?
Cu1 O10 K1 98.73(6) 2_655 2_655 ?
Si5 O11 Cu2 131.26(9) . . ?
Si5 O11 K2 108.27(7) . . ?
Cu2 O11 K2 98.95(6) . . ?
Si6 O12 Cu2 129.12(8) . . ?
Si6 O12 Cu2 127.85(8) . 2_655 ?
Cu2 O12 Cu2 101.94(7) . 2_655 ?
C6 C1 C2 119.9(2) . . ?
C6 C1 Si1 121.3(2) . . ?
C2 C1 Si1 118.8(2) . . ?
C3 C2 C1 119.9(2) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.2(2) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C2A C1A C6A 119.8(2) . . ?
C2A C1A Si1 120.9(2) . . ?
C6A C1A Si1 119.3(3) . . ?
C3A C2A C1A 119.9(2) . . ?
C3A C2A H2A 120.1 . . ?
C1A C2A H2A 120.1 . . ?
C2A C3A C4A 120.2(2) . . ?
C2A C3A H3A 119.9 . . ?
C4A C3A H3A 119.9 . . ?
C5A C4A C3A 120.0(2) . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 119.8(2) . . ?
C4A C5A H5A 120.1 . . ?
C6A C5A H5A 120.1 . . ?
C5A C6A C1A 120.2(2) . . ?
C5A C6A H6A 119.9 . . ?
C1A C6A H6A 119.9 . . ?
C8 C7 C12 117.8(2) . . ?
C8 C7 Si2 121.75(19) . . ?
C12 C7 Si2 120.31(19) . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 120.0(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.6(2) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.6(3) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 121.3(3) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C18 C13 C14 117.8(2) . . ?
C18 C13 Si3 119.77(18) . . ?
C14 C13 Si3 122.37(19) . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 121.6(2) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C24A C19 C20A 119.05(16) . . ?
C24 C19 C20 119.14(15) . . ?
C24 C19 Si4 120.46(11) . . ?
C24A C19 Si4 120.44(11) . . ?
C20A C19 Si4 120.51(11) . . ?
C20 C19 Si4 120.40(11) . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21A C20A C19 120.4(2) . . ?
C21A C20A H20A 119.8 . . ?
C19 C20A H20A 119.8 . . ?
C22 C21A C20A 120.2(2) . . ?
C22 C21A H21A 119.9 . . ?
C20A C21A H21A 119.9 . . ?
C21A C22 C23A 119.62(16) . . ?
C23 C22 C21 119.39(16) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C19 C24 C23 120.7(2) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24A C23A C22 120.1(2) . . ?
C24A C23A H23A 119.9 . . ?
C22 C23A H23A 119.9 . . ?
C23A C24A C19 120.6(2) . . ?
C23A C24A H24A 119.7 . . ?
C19 C24A H24A 119.7 . . ?
C26 C25 C30 117.5(2) . . ?
C26 C25 Si5 119.39(16) . . ?
C30 C25 Si5 123.10(17) . . ?
C26 C25 K2 74.38(12) . 5_666 ?
C30 C25 K2 77.47(12) . 5_666 ?
Si5 C25 K2 119.18(9) . 5_666 ?
C27 C26 C25 121.9(2) . . ?
C27 C26 K2 74.86(13) . 5_666 ?
C25 C26 K2 82.39(13) . 5_666 ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
K2 C26 H26 113.9 5_666 . ?
C28 C27 C26 119.5(2) . . ?
C28 C27 K2 78.12(14) . 5_666 ?
C26 C27 K2 81.40(14) . 5_666 ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
K2 C27 H27 110.7 5_666 . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 K2 81.08(14) . 5_666 ?
C27 C28 K2 77.88(14) . 5_666 ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
K2 C28 H28 111.4 5_666 . ?
C28 C29 C30 120.3(2) . . ?
C28 C29 K2 75.24(14) . 5_666 ?
C30 C29 K2 81.62(13) . 5_666 ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
K2 C29 H29 113.7 5_666 . ?
C29 C30 C25 120.8(2) . . ?
C29 C30 K2 75.08(13) . 5_666 ?
C25 C30 K2 79.41(12) . 5_666 ?
C29 C30 H30 119.6 . . ?
C25 C30 H30 119.6 . . ?
K2 C30 H30 116.5 5_666 . ?
C32 C31 C36 117.4(2) . . ?
C32 C31 Si6 120.30(18) . . ?
C36 C31 Si6 122.25(19) . . ?
C33 C32 C31 121.7(3) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.0(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 C31 121.0(3) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C37 O13 C39 111.2(2) . . ?
C37 O13 K1 119.57(16) . . ?
C39 O13 K1 129.26(16) . . ?
O13 C37 C38 107.7(2) . . ?
O13 C37 H37A 110.2 . . ?
C38 C37 H37A 110.2 . . ?
O13 C37 H37B 110.2 . . ?
C38 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C37 C38 K1 87.96(16) . . ?
C37 C38 H38A 109.5 . . ?
K1 C38 H38A 62.2 . . ?
C37 C38 H38B 109.5 . . ?
K1 C38 H38B 162.6 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
K1 C38 H38C 63.2 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O13 C39 C40 107.9(2) . . ?
O13 C39 H39A 110.1 . . ?
C40 C39 H39A 110.1 . . ?
O13 C39 H39B 110.1 . . ?
C40 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 N1 K1 140.6(3) . . ?
N1 C41 C42 179.1(5) . . ?
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 . . ?
K2 O14 K2 110.44(6) . 5_666 ?
K2 O14 H14A 109.6 . . ?
K2 O14 H14A 109.5 5_666 . ?
K2 O14 H14B 109.5 . . ?
K2 O14 H14B 109.5 5_666 . ?
H14A O14 H14B 108.1 . . ?

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 -50.3(2) . . . . ?
O6 Si1 O1 Si2 73.20(19) . . . . ?
C1A Si1 O1 Si2 -167.23(19) . . . . ?
C1 Si1 O1 Si2 -174.77(19) . . . . ?
O8 Si2 O1 Si1 -51.8(2) . . . . ?
O2 Si2 O1 Si1 70.64(19) . . . . ?
C7 Si2 O1 Si1 -171.45(17) . . . . ?
O9 Si3 O2 Si2 32.36(14) . . . . ?
O3 Si3 O2 Si2 151.05(11) . . . . ?
C13 Si3 O2 Si2 -90.61(13) . . . . ?
O9 Si3 O2 K2 -103.19(7) . . . . ?
O3 Si3 O2 K2 15.51(8) . . . . ?
C13 Si3 O2 K2 133.85(8) . . . . ?
O8 Si2 O2 Si3 -2.85(15) . . . . ?
O1 Si2 O2 Si3 -126.77(11) . . . . ?
C7 Si2 O2 Si3 120.46(13) . . . . ?
O8 Si2 O2 K2 123.69(9) . . . . ?
O1 Si2 O2 K2 -0.23(10) . . . . ?
C7 Si2 O2 K2 -113.00(10) . . . . ?
O9 Si3 O3 Si4 -36.20(14) . . . . ?
O2 Si3 O3 Si4 -154.96(11) . . . . ?
C13 Si3 O3 Si4 87.34(14) . . . . ?
O9 Si3 O3 K2 102.31(7) . . . . ?
O2 Si3 O3 K2 -16.45(8) . . . . ?
C13 Si3 O3 K2 -134.15(9) . . . . ?
O10 Si4 O3 Si3 12.34(15) . . . . ?
O4 Si4 O3 Si3 135.47(11) . . . . ?
C19 Si4 O3 Si3 -109.47(11) . . . . ?
O10 Si4 O3 K2 -120.21(9) . . . . ?
O4 Si4 O3 K2 2.92(9) . . . . ?
C19 Si4 O3 K2 117.98(6) . . . . ?
O11 Si5 O4 Si4 62.95(17) . . . . ?
O5 Si5 O4 Si4 -60.34(16) . . . . ?
C25 Si5 O4 Si4 -175.97(14) . . . . ?
O10 Si4 O4 Si5 40.13(17) . . . . ?
O3 Si4 O4 Si5 -82.58(15) . . . . ?
C19 Si4 O4 Si5 163.89(13) . . . . ?
O12 Si6 O5 Si5 -37.78(14) . . . . ?
O6 Si6 O5 Si5 -156.30(11) 2_655 . . . ?
C31 Si6 O5 Si5 86.05(14) . . . . ?
O12 Si6 O5 K1 103.76(7) . . . 2_655 ?
O6 Si6 O5 K1 -14.76(8) 2_655 . . 2_655 ?
C31 Si6 O5 K1 -132.41(9) . . . 2_655 ?
O11 Si5 O5 Si6 9.25(15) . . . . ?
O4 Si5 O5 Si6 134.43(11) . . . . ?
C25 Si5 O5 Si6 -110.85(13) . . . . ?
O11 Si5 O5 K1 -122.61(9) . . . 2_655 ?
O4 Si5 O5 K1 2.57(11) . . . 2_655 ?
C25 Si5 O5 K1 117.29(10) . . . 2_655 ?
O7 Si1 O6 Si6 -10.33(15) . . . 2_655 ?
O1 Si1 O6 Si6 -134.38(12) . . . 2_655 ?
C1A Si1 O6 Si6 108.71(16) . . . 2_655 ?
C1 Si1 O6 Si6 121.44(15) . . . 2_655 ?
O7 Si1 O6 K1 123.17(9) . . . . ?
O1 Si1 O6 K1 -0.87(10) . . . . ?
C1A Si1 O6 K1 -117.78(13) . . . . ?
C1 Si1 O6 K1 -105.06(13) . . . . ?
O1 Si1 O7 Cu2 101.42(14) . . . . ?
O6 Si1 O7 Cu2 -17.98(17) . . . . ?
C1A Si1 O7 Cu2 -140.48(12) . . . . ?
C1 Si1 O7 Cu2 -145.37(12) . . . . ?
O1 Si1 O7 K2 -33.35(11) . . . . ?
O6 Si1 O7 K2 -152.75(7) . . . . ?
C1A Si1 O7 K2 84.75(9) . . . . ?
C1 Si1 O7 K2 79.86(10) . . . . ?
O11 Cu2 O7 Si1 -169.08(14) . . . . ?
O12 Cu2 O7 Si1 13.91(15) 2_655 . . . ?
O11 Cu2 O7 K2 -30.97(7) . . . . ?
O12 Cu2 O7 K2 152.02(6) 2_655 . . . ?
O1 Si2 O8 Cu1 90.38(14) . . . . ?
O2 Si2 O8 Cu1 -29.43(16) . . . . ?
C7 Si2 O8 Cu1 -153.55(13) . . . . ?
K1 Si2 O8 Cu1 124.37(16) . . . . ?
O1 Si2 O8 K1 -33.99(10) . . . . ?
O2 Si2 O8 K1 -153.81(7) . . . . ?
C7 Si2 O8 K1 82.08(11) . . . . ?
O10 Cu1 O8 Si2 -152.78(14) 2_655 . . . ?
O9 Cu1 O8 Si2 22.81(14) . . . . ?
O10 Cu1 O8 K1 -25.42(7) 2_655 . . . ?
O9 Cu1 O8 K1 150.17(6) . . . . ?
O2 Si3 O9 Cu1 159.58(10) . . . 2_655 ?
O3 Si3 O9 Cu1 43.55(13) . . . 2_655 ?
C13 Si3 O9 Cu1 -79.00(13) . . . 2_655 ?
O2 Si3 O9 Cu1 -39.28(14) . . . . ?
O3 Si3 O9 Cu1 -155.31(10) . . . . ?
C13 Si3 O9 Cu1 82.13(14) . . . . ?
O4 Si4 O10 Cu1 -108.42(14) . . . 2_655 ?
O3 Si4 O10 Cu1 10.39(17) . . . 2_655 ?
C19 Si4 O10 Cu1 129.34(12) . . . 2_655 ?
O4 Si4 O10 K1 40.41(12) . . . 2_655 ?
O3 Si4 O10 K1 159.22(8) . . . 2_655 ?
C19 Si4 O10 K1 -81.83(9) . . . 2_655 ?
O4 Si5 O11 Cu2 -95.35(13) . . . . ?
O5 Si5 O11 Cu2 26.27(15) . . . . ?
C25 Si5 O11 Cu2 145.32(12) . . . . ?
O4 Si5 O11 K2 25.15(10) . . . . ?
O5 Si5 O11 K2 146.77(7) . . . . ?
C25 Si5 O11 K2 -94.18(9) . . . . ?
O6 Si6 O12 Cu2 154.10(10) 2_655 . . . ?
O5 Si6 O12 Cu2 38.30(14) . . . . ?
C31 Si6 O12 Cu2 -84.77(13) . . . . ?
O6 Si6 O12 Cu2 -39.97(14) 2_655 . . 2_655 ?
O5 Si6 O12 Cu2 -155.78(10) . . . 2_655 ?
C31 Si6 O12 Cu2 81.16(13) . . . 2_655 ?
O7 Si1 C1 C6 14.64(15) . . . . ?
O1 Si1 C1 C6 136.25(14) . . . . ?
O6 Si1 C1 C6 -114.58(15) . . . . ?
O7 Si1 C1 C2 -165.38(15) . . . . ?
O1 Si1 C1 C2 -43.77(14) . . . . ?
O6 Si1 C1 C2 65.39(15) . . . . ?
O7 Si1 C1A C2A -168.95(15) . . . . ?
O1 Si1 C1A C2A -47.23(16) . . . . ?
O6 Si1 C1A C2A 68.07(16) . . . . ?
O7 Si1 C1A C6A 11.07(16) . . . . ?
O1 Si1 C1A C6A 132.79(16) . . . . ?
O6 Si1 C1A C6A -111.91(16) . . . . ?
O8 Si2 C7 C8 53.6(2) . . . . ?
O1 Si2 C7 C8 175.42(18) . . . . ?
O2 Si2 C7 C8 -70.3(2) . . . . ?
O8 Si2 C7 C12 -121.39(18) . . . . ?
O1 Si2 C7 C12 0.5(2) . . . . ?
O2 Si2 C7 C12 114.76(18) . . . . ?
C12 C7 C8 C9 -0.3(4) . . . . ?
Si2 C7 C8 C9 -175.4(2) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C10 C11 C12 C7 -0.5(4) . . . . ?
C8 C7 C12 C11 0.5(3) . . . . ?
Si2 C7 C12 C11 175.60(19) . . . . ?
O9 Si3 C13 C18 -43.0(2) . . . . ?
O2 Si3 C13 C18 79.0(2) . . . . ?
O3 Si3 C13 C18 -165.45(19) . . . . ?
O9 Si3 C13 C14 139.9(2) . . . . ?
O2 Si3 C13 C14 -98.2(2) . . . . ?
O3 Si3 C13 C14 17.4(2) . . . . ?
C18 C13 C14 C15 -0.1(4) . . . . ?
Si3 C13 C14 C15 177.2(2) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C15 C16 C17 C18 0.6(5) . . . . ?
C16 C17 C18 C13 -1.0(4) . . . . ?
C14 C13 C18 C17 0.7(4) . . . . ?
Si3 C13 C18 C17 -176.6(2) . . . . ?
O10 Si4 C19 C24 -8.54(19) . . . . ?
O4 Si4 C19 C24 -133.25(19) . . . . ?
O3 Si4 C19 C24 113.85(18) . . . . ?
O10 Si4 C19 C24A 21.53(18) . . . . ?
O4 Si4 C19 C24A -103.18(18) . . . . ?
O3 Si4 C19 C24A 143.92(18) . . . . ?
O10 Si4 C19 C20A -158.44(18) . . . . ?
O4 Si4 C19 C20A 76.85(18) . . . . ?
O3 Si4 C19 C20A -36.05(18) . . . . ?
O10 Si4 C19 C20 171.43(19) . . . . ?
O4 Si4 C19 C20 46.73(18) . . . . ?
O3 Si4 C19 C20 -66.17(18) . . . . ?
O11 Si5 C25 C26 -36.1(2) . . . . ?
O4 Si5 C25 C26 -159.86(17) . . . . ?
O5 Si5 C25 C26 84.65(18) . . . . ?
O11 Si5 C25 C30 145.48(17) . . . . ?
O4 Si5 C25 C30 21.7(2) . . . . ?
O5 Si5 C25 C30 -93.75(18) . . . . ?
O11 Si5 C25 K2 51.62(12) . . . 5_666 ?
O4 Si5 C25 K2 -72.12(11) . . . 5_666 ?
O5 Si5 C25 K2 172.39(8) . . . 5_666 ?
C30 C25 C26 C27 0.4(3) . . . . ?
Si5 C25 C26 C27 -178.13(18) . . . . ?
K2 C25 C26 C27 66.8(2) 5_666 . . . ?
C30 C25 C26 K2 -66.45(18) . . . 5_666 ?
Si5 C25 C26 K2 115.06(13) . . . 5_666 ?
C25 C26 C27 C28 0.3(4) . . . . ?
K2 C26 C27 C28 71.0(2) 5_666 . . . ?
C25 C26 C27 K2 -70.7(2) . . . 5_666 ?
C26 C27 C28 C29 -0.7(4) . . . . ?
K2 C27 C28 C29 72.1(2) 5_666 . . . ?
C26 C27 C28 K2 -72.9(2) . . . 5_666 ?
C27 C28 C29 C30 0.4(3) . . . . ?
K2 C28 C29 C30 70.8(2) 5_666 . . . ?
C27 C28 C29 K2 -70.4(2) . . . 5_666 ?
C28 C29 C30 C25 0.3(3) . . . . ?
K2 C29 C30 C25 67.67(19) 5_666 . . . ?
C28 C29 C30 K2 -67.4(2) . . . 5_666 ?
C26 C25 C30 C29 -0.7(3) . . . . ?
Si5 C25 C30 C29 177.77(16) . . . . ?
K2 C25 C30 C29 -65.41(19) 5_666 . . . ?
C26 C25 C30 K2 64.75(18) . . . 5_666 ?
Si5 C25 C30 K2 -116.83(15) . . . 5_666 ?
O12 Si6 C31 C32 46.7(2) . . . . ?
O6 Si6 C31 C32 168.63(17) 2_655 . . . ?
O5 Si6 C31 C32 -75.5(2) . . . . ?
K1 Si6 C31 C32 -139.68(16) 2_655 . . . ?
O12 Si6 C31 C36 -133.72(19) . . . . ?
O6 Si6 C31 C36 -11.8(2) 2_655 . . . ?
O5 Si6 C31 C36 104.01(19) . . . . ?
K1 Si6 C31 C36 39.9(2) 2_655 . . . ?
C36 C31 C32 C33 -1.1(4) . . . . ?
Si6 C31 C32 C33 178.5(2) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
C33 C34 C35 C36 -0.8(4) . . . . ?
C34 C35 C36 C31 0.8(4) . . . . ?
C32 C31 C36 C35 0.1(4) . . . . ?
Si6 C31 C36 C35 -179.4(2) . . . . ?
C39 O13 C37 C38 -178.9(4) . . . . ?
K1 O13 C37 C38 0.5(5) . . . . ?
O13 C37 C38 K1 -0.3(3) . . . . ?
C37 O13 C39 C40 175.7(4) . . . . ?
K1 O13 C39 C40 -3.6(6) . . . . ?

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 H14B O11 0.85 2.35 2.823(2) 115.5 .

_refine_diff_density_max         1.018
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.081

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PLAT420_11                  
;
PROBLEM: D-H Bond Without Acceptor  O14      --H14A     .     Please Check 
RESPONSE: This is the intrinsic feature of the crystal structure.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10
_database_code_depnum_ccdc_archive 'CCDC 2355330'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C321 H328 Cu16 K16 N8 O111 Si48'
_chemical_formula_sum            'C321 H328 Cu16 K16 N8 O111 Si48'
_chemical_formula_weight         9064.65

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'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   14.3054(7)
_cell_length_b                   27.8536(13)
_cell_length_c                   26.1938(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.087(4)
_cell_angle_gamma                90
_cell_volume                     10333.3(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9248
_cell_measurement_theta_min      3.163
_cell_measurement_theta_max      77.207

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             4638
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    4.303
_shelx_estimated_absorpt_T_min   0.680
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.109a (Rigaku Oxford Diffraction, 2024).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
;

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -2 0.0019
-1 2 2 0.0076
1 0 2 0.0477
-1 0 -2 0.0477
0 -1 0 0.0019
0 1 0 0.0191
1 -2 -2 0.0019
1 0 1 0.0481
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54192
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         4.660
_diffrn_reflns_theta_max         89.539
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             11008
_reflns_number_gt                7651
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.01P)²+180P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11008
_refine_ls_number_parameters     419
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.1151
_refine_ls_wR_factor_ref         0.2231
_refine_ls_wR_factor_gt          0.2079
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.48272(9) 0.49821(4) 0.69127(4) 0.0534(3) Uani 1 1 d . . . . .
Cu2 Cu 0.60632(9) 0.38075(4) 0.75095(4) 0.0525(3) Uani 1 1 d . . . . .
K1 K 0.45217(14) 0.46056(6) 0.55995(6) 0.0554(4) Uani 1 1 d . . . . .
K2 K 0.85716(16) 0.41621(8) 0.75423(8) 0.0718(6) Uani 1 1 d . . . . .
Si1 Si 0.69095(18) 0.51966(8) 0.75080(8) 0.0547(6) Uani 1 1 d . . . . .
Si2 Si 0.67372(18) 0.49745(8) 0.63968(8) 0.0544(5) Uani 1 1 d . . . . .
Si3 Si 0.67289(18) 0.39102(8) 0.63898(8) 0.0555(6) Uani 1 1 d . . . . .
Si4 Si 0.47893(18) 0.36070(8) 0.64457(8) 0.0538(6) Uani 1 1 d . . . . .
Si5 Si 0.27780(18) 0.38102(8) 0.63561(8) 0.0559(6) Uani 1 1 d . . . . .
Si6 Si 0.26385(18) 0.48951(8) 0.64239(8) 0.0554(6) Uani 1 1 d . . . . .
O1 O 0.7326(4) 0.5055(2) 0.69793(19) 0.0562(14) Uani 1 1 d . . . . .
O2 O 0.7022(4) 0.44441(19) 0.6197(2) 0.0580(14) Uani 1 1 d . . . . .
O3 O 0.5610(4) 0.38314(19) 0.61467(18) 0.0541(13) Uani 1 1 d . . . . .
O4 O 0.3785(4) 0.37874(19) 0.61310(19) 0.0548(14) Uani 1 1 d . . . . .
O5 O 0.2340(4) 0.4345(2) 0.6246(2) 0.0621(15) Uani 1 1 d . . . . .
O6 O 0.2379(4) 0.4957(2) 0.7014(2) 0.0574(14) Uani 1 1 d . . . . .
O7 O 0.5862(4) 0.4988(2) 0.74931(18) 0.0581(14) Uani 1 1 d . . . . .
O8 O 0.5645(4) 0.5025(2) 0.63960(18) 0.0569(14) Uani 1 1 d . . . . .
O9 O 0.6880(4) 0.3849(2) 0.6994(2) 0.0583(14) Uani 1 1 d . . . . .
O10 O 0.4895(4) 0.3817(2) 0.70216(19) 0.0570(14) Uani 1 1 d . . . . .
O11 O 0.2909(4) 0.3679(2) 0.69544(19) 0.0615(15) Uani 1 1 d . . . . .
O12 O 0.3725(4) 0.5007(2) 0.64061(18) 0.0593(15) Uani 1 1 d . . . . .
C1 C 0.6965(5) 0.5865(2) 0.75805(18) 0.124(2) Uani 1 1 d D . . . .
C2 C 0.7764(5) 0.6091(3) 0.7839(3) 0.124(2) Uani 1 1 d D . . . .
H2 H 0.8293 0.5905 0.7982 0.148 Uiso 1 1 calc R U . . .
C3 C 0.7787(6) 0.6590(3) 0.7888(4) 0.124(2) Uani 1 1 d D . . . .
H3 H 0.8333 0.6743 0.8064 0.148 Uiso 1 1 calc R U . . .
C4 C 0.7011(6) 0.6863(2) 0.7678(3) 0.124(2) Uani 1 1 d D . . . .
H4 H 0.7027 0.7203 0.7711 0.148 Uiso 1 1 calc R U . . .
C5 C 0.6211(6) 0.6638(3) 0.7419(4) 0.124(2) Uani 1 1 d D . . . .
H5 H 0.5682 0.6824 0.7276 0.148 Uiso 1 1 calc R U . . .
C6 C 0.6188(5) 0.6139(3) 0.7371(3) 0.124(2) Uani 1 1 d D . . . .
H6 H 0.5643 0.5985 0.7195 0.148 Uiso 1 1 calc R U . . .
C7 C 0.7166(2) 0.54329(19) 0.59584(19) 0.0755(12) Uani 1 1 d D . . . .
C8 C 0.7327(4) 0.53145(18) 0.5461(2) 0.0755(12) Uani 1 1 d D . . . .
H8 H 0.7219 0.4996 0.5337 0.091 Uiso 1 1 calc R U . . .
C9 C 0.7645(5) 0.5664(2) 0.51442(18) 0.0755(12) Uani 1 1 d D . . . .
H9 H 0.7755 0.5582 0.4805 0.091 Uiso 1 1 calc R U . . .
C10 C 0.7803(4) 0.6132(2) 0.5325(2) 0.0755(12) Uani 1 1 d D . . . .
H10 H 0.8020 0.6369 0.5109 0.091 Uiso 1 1 calc R U . . .
C11 C 0.7643(5) 0.62503(18) 0.5823(2) 0.0755(12) Uani 1 1 d D . . . .
H11 H 0.7751 0.6569 0.5946 0.091 Uiso 1 1 calc R U . . .
C12 C 0.7325(4) 0.5901(2) 0.61388(17) 0.0755(12) Uani 1 1 d D . . . .
H12 H 0.7215 0.5983 0.6478 0.091 Uiso 1 1 calc R U . . .
C13 C 0.7345(3) 0.3438(2) 0.6067(3) 0.1019(16) Uani 1 1 d D . . . .
C14 C 0.7738(5) 0.3048(3) 0.6357(2) 0.1019(16) Uani 1 1 d D . . . .
H14 H 0.7688 0.3029 0.6714 0.122 Uiso 1 1 calc R U . . .
C15 C 0.8205(6) 0.2688(2) 0.6123(3) 0.1019(16) Uani 1 1 d D . . . .
H15 H 0.8473 0.2423 0.6320 0.122 Uiso 1 1 calc R U . . .
C16 C 0.8279(5) 0.2716(2) 0.5599(3) 0.1019(16) Uani 1 1 d D . . . .
H16 H 0.8597 0.2471 0.5439 0.122 Uiso 1 1 calc R U . . .
C17 C 0.7886(6) 0.3105(3) 0.5308(2) 0.1019(16) Uani 1 1 d D . . . .
H17 H 0.7936 0.3125 0.4951 0.122 Uiso 1 1 calc R U . . .
C18 C 0.7419(5) 0.3466(2) 0.5543(3) 0.1019(16) Uani 1 1 d D . . . .
H18 H 0.7152 0.3731 0.5345 0.122 Uiso 1 1 calc R U . . .
C19 C 0.4820(3) 0.29341(18) 0.6415(2) 0.0979(16) Uani 1 1 d D . . . .
C20 C 0.4383(5) 0.2659(2) 0.6758(3) 0.0979(16) Uani 1 1 d D . . . .
H20 H 0.4067 0.2812 0.7010 0.117 Uiso 1 1 calc R U . . .
C21 C 0.4409(6) 0.2158(2) 0.6733(3) 0.0979(16) Uani 1 1 d D . . . .
H21 H 0.4111 0.1971 0.6967 0.117 Uiso 1 1 calc R U . . .
C22 C 0.4872(5) 0.19338(18) 0.6364(3) 0.0979(16) Uani 1 1 d D . . . .
H22 H 0.4889 0.1593 0.6346 0.117 Uiso 1 1 calc R U . . .
C23 C 0.5309(6) 0.2209(2) 0.6021(3) 0.0979(16) Uani 1 1 d D . . . .
H23 H 0.5625 0.2055 0.5769 0.117 Uiso 1 1 calc R U . . .
C24 C 0.5284(5) 0.2709(2) 0.6046(3) 0.0979(16) Uani 1 1 d D . . . .
H24 H 0.5582 0.2896 0.5812 0.117 Uiso 1 1 calc R U . . .
C25 C 0.1963(5) 0.3398(2) 0.59585(14) 0.1000(17) Uani 1 1 d D . . . .
C26 C 0.1018(5) 0.3533(2) 0.5838(3) 0.1000(17) Uani 1 1 d D . . . .
H26 H 0.0810 0.3830 0.5960 0.120 Uiso 1 1 calc R U . . .
C27 C 0.0381(4) 0.3232(3) 0.5539(3) 0.1000(17) Uani 1 1 d D . . . .
H27 H -0.0262 0.3324 0.5458 0.120 Uiso 1 1 calc R U . . .
C28 C 0.0688(5) 0.2796(2) 0.5361(2) 0.1000(17) Uani 1 1 d D . . . .
H28 H 0.0254 0.2591 0.5157 0.120 Uiso 1 1 calc R U . . .
C29 C 0.1632(6) 0.2660(2) 0.5481(3) 0.1000(17) Uani 1 1 d D . . . .
H29 H 0.1840 0.2363 0.5359 0.120 Uiso 1 1 calc R U . . .
C30 C 0.2270(4) 0.2961(3) 0.5780(3) 0.1000(17) Uani 1 1 d D . . . .
H30 H 0.2913 0.2869 0.5862 0.120 Uiso 1 1 calc R U . . .
C31 C 0.1710(7) 0.5254(2) 0.5985(3) 0.086(3) Uani 0.5 1 d D . P A 1
C32 C 0.1929(7) 0.5558(4) 0.5596(4) 0.086(3) Uani 0.5 1 d D . P A 1
H32 H 0.2566 0.5595 0.5539 0.103 Uiso 0.5 1 calc R U P A 1
C33 C 0.1213(8) 0.5809(4) 0.5290(4) 0.086(3) Uani 0.5 1 d D . P A 1
H33 H 0.1364 0.6016 0.5025 0.103 Uiso 0.5 1 calc R U P A 1
C34 C 0.0276(7) 0.5755(4) 0.5373(4) 0.086(3) Uani 0.5 1 d D . P A 1
H34 H -0.0211 0.5926 0.5165 0.103 Uiso 0.5 1 calc R U P A 1
C35 C 0.0057(7) 0.5451(5) 0.5762(5) 0.086(3) Uani 0.5 1 d D . P A 1
H35 H -0.0581 0.5414 0.5819 0.103 Uiso 0.5 1 calc R U P A 1
C36 C 0.0772(8) 0.5200(4) 0.6068(4) 0.086(3) Uani 0.5 1 d D . P A 1
H36 H 0.0622 0.4993 0.6332 0.103 Uiso 0.5 1 calc R U P A 1
C31A C 0.1871(7) 0.5307(5) 0.6023(3) 0.118(4) Uani 0.5 1 d D . P A 2
C32A C 0.2082(9) 0.5796(5) 0.6012(5) 0.118(4) Uani 0.5 1 d D . P A 2
H32A H 0.2633 0.5917 0.6217 0.141 Uiso 0.5 1 calc R U P A 2
C33A C 0.1485(12) 0.6107(4) 0.5702(6) 0.118(4) Uani 0.5 1 d D . P A 2
H33A H 0.1629 0.6439 0.5695 0.141 Uiso 0.5 1 calc R U P A 2
C34A C 0.0676(10) 0.5929(5) 0.5402(4) 0.118(4) Uani 0.5 1 d D . P A 2
H34A H 0.0269 0.6141 0.5190 0.141 Uiso 0.5 1 calc R U P A 2
C35A C 0.0464(9) 0.5440(6) 0.5412(6) 0.118(4) Uani 0.5 1 d D . P A 2
H35A H -0.0086 0.5319 0.5208 0.141 Uiso 0.5 1 calc R U P A 2
C36A C 0.1062(9) 0.5130(4) 0.5722(5) 0.118(4) Uani 0.5 1 d D . P A 2
H36A H 0.0918 0.4797 0.5729 0.141 Uiso 0.5 1 calc R U P A 2
O13 O 0.5470(5) 0.44751(17) 0.4797(2) 0.0750(11) Uani 1 1 d D . . . .
N1 N 0.5231(4) 0.37641(15) 0.43777(17) 0.0750(11) Uani 1 1 d D . . . .
C37 C 0.5457(4) 0.42291(16) 0.4406(2) 0.0750(11) Uani 1 1 d D . . . .
H37 H 0.5617 0.4380 0.4105 0.090 Uiso 1 1 calc R U . . .
C38 C 0.5231(7) 0.3498(2) 0.3901(2) 0.0750(11) Uani 1 1 d D . . . .
H38A H 0.5408 0.3712 0.3634 0.112 Uiso 1 1 calc R U . . .
H38B H 0.4598 0.3368 0.3790 0.112 Uiso 1 1 calc R U . . .
H38C H 0.5686 0.3233 0.3958 0.112 Uiso 1 1 calc R U . . .
C39 C 0.4978(7) 0.3509(2) 0.4822(2) 0.0750(11) Uani 1 1 d D . . . .
H39A H 0.5010 0.3729 0.5116 0.112 Uiso 1 1 calc R U . . .
H39B H 0.5418 0.3242 0.4909 0.112 Uiso 1 1 calc R U . . .
H39C H 0.4334 0.3383 0.4740 0.112 Uiso 1 1 calc R U . . .
O14 O 0.8461(11) 0.3087(6) 0.7715(6) 0.096(4) Uani 0.5 1 d D . P . .
H14O H 0.7885 0.3027 0.7800 0.145 Uiso 0.5 1 d R U P . .
C40 C 0.9092(15) 0.2834(8) 0.8092(7) 0.096(4) Uani 0.5 1 d D . P . .
H40A H 0.8921 0.2493 0.8084 0.145 Uiso 0.5 1 calc R U P . .
H40B H 0.9048 0.2965 0.8435 0.145 Uiso 0.5 1 calc R U P . .
H40C H 0.9740 0.2869 0.8016 0.145 Uiso 0.5 1 calc R U P . .
O15 O 0.955(4) 0.413(2) 0.670(2) 0.096(4) Uani 0.125 1 d D . P . .
H15O H 0.9593 0.3822 0.6610 0.145 Uiso 0.125 1 d R U P . .
C41 C 0.922(7) 0.436(3) 0.622(2) 0.096(4) Uani 0.125 1 d D . P . .
H41A H 0.9658 0.4292 0.5974 0.145 Uiso 0.125 1 calc R U P . .
H41B H 0.9191 0.4709 0.6274 0.145 Uiso 0.125 1 calc R U P . .
H41C H 0.8591 0.4241 0.6085 0.145 Uiso 0.125 1 calc R U P . .
O16 O 1.013(2) 0.4781(9) 0.7863(11) 0.096(4) Uani 0.25 1 d D . P . .
H16O H 1.0673 0.4645 0.7805 0.145 Uiso 0.25 1 d R U P B .
C42 C 1.026(6) 0.5279(9) 0.7984(8) 0.096(4) Uani 0.125 1 d D . P B 1
H42A H 1.0910 0.5336 0.8125 0.116 Uiso 0.125 1 d R U P B 1
H42B H 0.9874 0.5369 0.8238 0.116 Uiso 0.125 1 d R U P B 1
C43 C 1.0000 0.5581(10) 0.7500 0.096(4) Uani 0.25 2 d DS T P B 1
H43A H 1.0091 0.5915 0.7585 0.145 Uiso 0.125 1 d R U P B 1
H43B H 1.0396 0.5493 0.7248 0.145 Uiso 0.125 1 d R U P B 1
H43C H 0.9351 0.5527 0.7362 0.145 Uiso 0.125 1 d R U P B 1
C42A C 1.008(6) 0.5255(12) 0.7649(18) 0.096(4) Uani 0.125 1 d D . P B 2
H42C H 0.9436 0.5349 0.7564 0.116 Uiso 0.125 1 d R U P B 2
H42D H 1.0370 0.5258 0.7339 0.116 Uiso 0.125 1 d R U P B 2
C43A C 1.057(6) 0.5609(12) 0.805(3) 0.096(4) Uani 0.125 1 d D . P B 2
H43F H 1.0530 0.5933 0.7898 0.145 Uiso 0.125 1 calc R U P B 2
H43G H 1.1228 0.5518 0.8141 0.145 Uiso 0.125 1 calc R U P B 2
H43D H 1.0246 0.5604 0.8353 0.145 Uiso 0.125 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.913(6) . ?
Cu1 O12 1.914(6) . ?
Cu1 O7 1.957(5) 2_656 ?
Cu1 O7 1.968(5) . ?
Cu2 O9 1.910(6) . ?
Cu2 O11 1.919(6) 2_656 ?
Cu2 O10 1.956(5) . ?
Cu2 O10 1.965(6) 2_656 ?
K1 O13 2.682(6) . ?
K1 O8 2.712(5) . ?
K1 O13 2.764(5) 5_666 ?
K1 O12 2.773(6) . ?
K1 O3 2.916(5) . ?
K1 O4 2.942(6) . ?
K2 O15 2.77(6) . ?
K2 O9 2.775(6) . ?
K2 O16 2.85(3) . ?
K2 O6 2.924(6) 2_656 ?
K2 O11 2.970(7) 2_656 ?
K2 O14 3.036(17) . ?
K2 O1 3.286(6) . ?
Si1 O7 1.602(6) . ?
Si1 O1 1.631(6) . ?
Si1 O6 1.639(6) 2_656 ?
Si1 C1 1.872(6) . ?
Si2 O8 1.569(6) . ?
Si2 O2 1.638(6) . ?
Si2 O1 1.651(5) . ?
Si2 C7 1.877(5) . ?
Si3 O9 1.576(6) . ?
Si3 O2 1.644(6) . ?
Si3 O3 1.652(6) . ?
Si3 C13 1.852(6) . ?
Si4 O10 1.605(5) . ?
Si4 O3 1.626(6) . ?
Si4 O4 1.631(6) . ?
Si4 C19 1.877(6) . ?
Si5 O11 1.594(5) . ?
Si5 O5 1.626(6) . ?
Si5 O4 1.633(6) . ?
Si5 C25 1.850(5) . ?
Si6 O12 1.592(7) . ?
Si6 O5 1.640(6) . ?
Si6 O6 1.649(6) . ?
Si6 C31A 1.817(9) . ?
Si6 C31 1.912(8) . ?
C1 C2 1.394(3) . ?
C1 C6 1.395(3) . ?
C2 C3 1.396(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.395(3) . ?
C7 C12 1.395(3) . ?
C8 C9 1.395(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.395(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.395(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.395(3) . ?
C19 C24 1.396(3) . ?
C20 C21 1.396(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.395(3) . ?
C25 C30 1.395(3) . ?
C26 C27 1.395(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.395(3) . ?
C31 C36 1.396(3) . ?
C32 C33 1.395(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C31A C36A 1.395(3) . ?
C31A C32A 1.396(3) . ?
C32A C33A 1.395(3) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.395(3) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.396(3) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.395(3) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
O13 C37 1.229(3) . ?
N1 C37 1.334(2) . ?
N1 C39 1.453(3) . ?
N1 C38 1.453(2) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O14 C40 1.428(5) . ?
O14 H14O 0.9000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O15 C41 1.431(5) . ?
O15 H15O 0.8999 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O16 C42 1.430(5) . ?
O16 C42A 1.431(5) . ?
O16 H16O 0.9000 . ?
C42 C43 1.525(3) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9599 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C42A C43A 1.525(3) . ?
C42A H42C 0.9600 . ?
C42A H42D 0.9600 . ?
C43A H43F 0.9800 . ?
C43A H43G 0.9800 . ?
C43A H43D 0.9800 . ?

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 91.9(2) . . ?
O8 Cu1 O7 171.6(2) . 2_656 ?
O12 Cu1 O7 95.3(2) . 2_656 ?
O8 Cu1 O7 94.4(2) . . ?
O12 Cu1 O7 173.0(2) . . ?
O7 Cu1 O7 78.1(3) 2_656 . ?
O9 Cu2 O11 92.7(2) . 2_656 ?
O9 Cu2 O10 95.1(2) . . ?
O11 Cu2 O10 167.7(3) 2_656 . ?
O9 Cu2 O10 172.4(2) . 2_656 ?
O11 Cu2 O10 94.3(2) 2_656 2_656 ?
O10 Cu2 O10 78.5(2) . 2_656 ?
O13 K1 O8 110.55(19) . . ?
O13 K1 O13 78.56(17) . 5_666 ?
O8 K1 O13 81.75(17) . 5_666 ?
O13 K1 O12 163.57(17) . . ?
O8 K1 O12 60.18(18) . . ?
O13 K1 O12 86.38(16) 5_666 . ?
O13 K1 O3 89.48(17) . . ?
O8 K1 O3 73.92(17) . . ?
O13 K1 O3 147.1(2) 5_666 . ?
O12 K1 O3 99.90(15) . . ?
O13 K1 O4 121.34(16) . . ?
O8 K1 O4 100.52(16) . . ?
O13 K1 O4 156.39(19) 5_666 . ?
O12 K1 O4 74.86(16) . . ?
O3 K1 O4 52.87(16) . . ?
O15 K2 O9 94.5(13) . . ?
O15 K2 O16 78.1(15) . . ?
O9 K2 O16 158.6(6) . . ?
O15 K2 O6 130.8(13) . 2_656 ?
O9 K2 O6 91.31(17) . 2_656 ?
O16 K2 O6 79.2(5) . 2_656 ?
O15 K2 O11 144.0(14) . 2_656 ?
O9 K2 O11 57.53(16) . 2_656 ?
O16 K2 O11 136.1(6) . 2_656 ?
O6 K2 O11 76.49(17) 2_656 2_656 ?
O15 K2 O14 97.5(13) . . ?
O9 K2 O14 73.0(3) . . ?
O16 K2 O14 127.5(6) . . ?
O6 K2 O14 130.6(3) 2_656 . ?
O11 K2 O14 55.3(3) 2_656 . ?
O15 K2 O1 88.2(12) . . ?
O9 K2 O1 68.10(16) . . ?
O16 K2 O1 91.5(6) . . ?
O6 K2 O1 49.59(14) 2_656 . ?
O11 K2 O1 99.61(17) 2_656 . ?
O14 K2 O1 141.0(3) . . ?
O7 Si1 O1 110.1(3) . . ?
O7 Si1 O6 110.4(3) . 2_656 ?
O1 Si1 O6 106.7(3) . 2_656 ?
O7 Si1 C1 112.9(3) . . ?
O1 Si1 C1 108.1(2) . . ?
O6 Si1 C1 108.3(3) 2_656 . ?
O8 Si2 O2 111.9(3) . . ?
O8 Si2 O1 111.6(3) . . ?
O2 Si2 O1 107.5(3) . . ?
O8 Si2 C7 110.4(2) . . ?
O2 Si2 C7 107.5(3) . . ?
O1 Si2 C7 107.7(3) . . ?
O9 Si3 O2 113.6(3) . . ?
O9 Si3 O3 111.2(3) . . ?
O2 Si3 O3 106.1(3) . . ?
O9 Si3 C13 112.0(3) . . ?
O2 Si3 C13 110.2(3) . . ?
O3 Si3 C13 103.1(2) . . ?
O10 Si4 O3 109.5(3) . . ?
O10 Si4 O4 108.8(3) . . ?
O3 Si4 O4 106.4(3) . . ?
O10 Si4 C19 113.9(3) . . ?
O3 Si4 C19 109.9(3) . . ?
O4 Si4 C19 108.1(2) . . ?
O11 Si5 O5 111.9(3) . . ?
O11 Si5 O4 111.0(3) . . ?
O5 Si5 O4 108.0(3) . . ?
O11 Si5 C25 112.9(3) . . ?
O5 Si5 C25 105.8(3) . . ?
O4 Si5 C25 106.9(3) . . ?
O12 Si6 O5 113.0(3) . . ?
O12 Si6 O6 110.9(3) . . ?
O5 Si6 O6 106.3(3) . . ?
O12 Si6 C31A 111.9(4) . . ?
O5 Si6 C31A 108.3(5) . . ?
O6 Si6 C31A 106.2(3) . . ?
O12 Si6 C31 118.6(4) . . ?
O5 Si6 C31 100.7(3) . . ?
O6 Si6 C31 106.3(3) . . ?
Si1 O1 Si2 128.1(4) . . ?
Si1 O1 K2 92.4(2) . . ?
Si2 O1 K2 119.1(3) . . ?
Si2 O2 Si3 129.2(4) . . ?
Si4 O3 Si3 126.3(3) . . ?
Si4 O3 K1 98.6(3) . . ?
Si3 O3 K1 120.8(3) . . ?
Si4 O4 Si5 126.0(3) . . ?
Si4 O4 K1 97.4(3) . . ?
Si5 O4 K1 122.2(3) . . ?
Si5 O5 Si6 136.7(4) . . ?
Si1 O6 Si6 124.1(4) 2_656 . ?
Si1 O6 K2 106.2(3) 2_656 2_656 ?
Si6 O6 K2 118.2(3) . 2_656 ?
Si1 O7 Cu1 123.9(3) . 2_656 ?
Si1 O7 Cu1 128.4(3) . . ?
Cu1 O7 Cu1 101.9(3) 2_656 . ?
Si2 O8 Cu1 134.5(3) . . ?
Si2 O8 K1 116.4(3) . . ?
Cu1 O8 K1 99.3(2) . . ?
Si3 O9 Cu2 134.9(4) . . ?
Si3 O9 K2 118.2(3) . . ?
Cu2 O9 K2 103.2(2) . . ?
Si4 O10 Cu2 124.6(3) . . ?
Si4 O10 Cu2 126.9(3) . 2_656 ?
Cu2 O10 Cu2 101.4(2) . 2_656 ?
Si5 O11 Cu2 130.4(4) . 2_656 ?
Si5 O11 K2 109.9(3) . 2_656 ?
Cu2 O11 K2 96.4(2) 2_656 2_656 ?
Si6 O12 Cu1 133.2(3) . . ?
Si6 O12 K1 116.8(3) . . ?
Cu1 O12 K1 97.3(2) . . ?
C2 C1 C6 119.8(2) . . ?
C2 C1 Si1 121.2(5) . . ?
C6 C1 Si1 118.9(5) . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 119.8(2) . . ?
C8 C7 Si2 121.5(4) . . ?
C12 C7 Si2 118.7(4) . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 120.1(2) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C18 C13 C14 119.9(2) . . ?
C18 C13 Si3 121.0(5) . . ?
C14 C13 Si3 119.1(5) . . ?
C15 C14 C13 120.1(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.0(2) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C24 119.9(2) . . ?
C20 C19 Si4 120.4(4) . . ?
C24 C19 Si4 119.7(4) . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C26 C25 C30 120.0(2) . . ?
C26 C25 Si5 118.2(5) . . ?
C30 C25 Si5 121.7(5) . . ?
C25 C26 C27 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 119.9(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.0(2) . . ?
C25 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C36 119.9(2) . . ?
C32 C31 Si6 123.3(6) . . ?
C36 C31 Si6 116.9(6) . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.0(2) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.1(2) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
C36A C31A C32A 120.0(2) . . ?
C36A C31A Si6 119.2(8) . . ?
C32A C31A Si6 120.8(8) . . ?
C33A C32A C31A 120.0(2) . . ?
C33A C32A H32A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C32A C33A C34A 120.0(2) . . ?
C32A C33A H33A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0(2) . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C36A C35A C34A 120.0(2) . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C36A C31A 120.0(2) . . ?
C35A C36A H36A 120.0 . . ?
C31A C36A H36A 120.0 . . ?
C37 O13 K1 141.0(4) . . ?
C37 O13 K1 101.8(3) . 5_666 ?
K1 O13 K1 101.44(16) . 5_666 ?
C37 N1 C39 121.1(2) . . ?
C37 N1 C38 121.0(3) . . ?
C39 N1 C38 117.9(2) . . ?
O13 C37 N1 124.3(4) . . ?
N1 C38 H38A 109.5 . . ?
N1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C39 H39A 109.5 . . ?
N1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 O14 K2 123.4(14) . . ?
C40 O14 H14O 104.4 . . ?
K2 O14 H14O 106.8 . . ?
O14 C40 H40A 109.5 . . ?
O14 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O14 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 O15 K2 123(5) . . ?
C41 O15 H15O 103.0 . . ?
K2 O15 H15O 107.7 . . ?
O15 C41 H41A 109.5 . . ?
O15 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O15 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 O16 K2 137(4) . . ?
C42A O16 K2 117(3) . . ?
C42 O16 H16O 110.6 . . ?
C42A O16 H16O 108.4 . . ?
K2 O16 H16O 110.8 . . ?
O16 C42 C43 109.9(4) . . ?
O16 C42 H42A 109.9 . . ?
C43 C42 H42A 110.0 . . ?
O16 C42 H42B 109.5 . . ?
C43 C42 H42B 109.4 . . ?
H42A C42 H42B 108.2 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.7 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O16 C42A C43A 109.9(4) . . ?
O16 C42A H42C 109.3 . . ?
C43A C42A H42C 108.1 . . ?
O16 C42A H42D 109.8 . . ?
C43A C42A H42D 111.5 . . ?
H42C C42A H42D 108.2 . . ?
C42A C43A H43F 108.0 . . ?
C42A C43A H43G 109.5 . . ?
H43F C43A H43G 109.5 . . ?
C42A C43A H43D 109.5 . . ?
H43F C43A H43D 109.5 . . ?
H43G C43A H43D 111.0 . . ?

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 30.3(5) . . . . ?
O6 Si1 O1 Si2 150.1(4) 2_656 . . . ?
C1 Si1 O1 Si2 -93.5(5) . . . . ?
O7 Si1 O1 K2 -100.3(3) . . . . ?
O6 Si1 O1 K2 19.5(3) 2_656 . . . ?
C1 Si1 O1 K2 135.9(3) . . . . ?
O8 Si2 O1 Si1 -2.9(6) . . . . ?
O2 Si2 O1 Si1 -126.0(4) . . . . ?
C7 Si2 O1 Si1 118.4(4) . . . . ?
O8 Si2 O1 K2 116.9(3) . . . . ?
O2 Si2 O1 K2 -6.2(4) . . . . ?
C7 Si2 O1 K2 -121.8(3) . . . . ?
O8 Si2 O2 Si3 -51.1(5) . . . . ?
O1 Si2 O2 Si3 71.8(5) . . . . ?
C7 Si2 O2 Si3 -172.5(4) . . . . ?
O9 Si3 O2 Si2 -48.3(6) . . . . ?
O3 Si3 O2 Si2 74.1(5) . . . . ?
C13 Si3 O2 Si2 -174.9(4) . . . . ?
O10 Si4 O3 Si3 41.8(5) . . . . ?
O4 Si4 O3 Si3 159.2(4) . . . . ?
C19 Si4 O3 Si3 -84.0(4) . . . . ?
O10 Si4 O3 K1 -97.1(3) . . . . ?
O4 Si4 O3 K1 20.3(3) . . . . ?
C19 Si4 O3 K1 137.08(16) . . . . ?
O9 Si3 O3 Si4 -12.8(5) . . . . ?
O2 Si3 O3 Si4 -136.8(4) . . . . ?
C13 Si3 O3 Si4 107.4(4) . . . . ?
O9 Si3 O3 K1 118.0(3) . . . . ?
O2 Si3 O3 K1 -6.0(4) . . . . ?
C13 Si3 O3 K1 -121.8(3) . . . . ?
O10 Si4 O4 Si5 -41.7(5) . . . . ?
O3 Si4 O4 Si5 -159.6(4) . . . . ?
C19 Si4 O4 Si5 82.4(5) . . . . ?
O10 Si4 O4 K1 97.8(3) . . . . ?
O3 Si4 O4 K1 -20.1(3) . . . . ?
C19 Si4 O4 K1 -138.1(3) . . . . ?
O11 Si5 O4 Si4 5.5(5) . . . . ?
O5 Si5 O4 Si4 128.6(4) . . . . ?
C25 Si5 O4 Si4 -117.9(4) . . . . ?
O11 Si5 O4 K1 -124.9(3) . . . . ?
O5 Si5 O4 K1 -1.8(4) . . . . ?
C25 Si5 O4 K1 111.7(3) . . . . ?
O11 Si5 O5 Si6 59.2(7) . . . . ?
O4 Si5 O5 Si6 -63.3(6) . . . . ?
C25 Si5 O5 Si6 -177.5(5) . . . . ?
O12 Si6 O5 Si5 44.2(7) . . . . ?
O6 Si6 O5 Si5 -77.5(6) . . . . ?
C31A Si6 O5 Si5 168.7(5) . . . . ?
C31 Si6 O5 Si5 171.8(6) . . . . ?
O12 Si6 O6 Si1 10.5(5) . . . 2_656 ?
O5 Si6 O6 Si1 133.6(4) . . . 2_656 ?
C31A Si6 O6 Si1 -111.2(6) . . . 2_656 ?
C31 Si6 O6 Si1 -119.7(4) . . . 2_656 ?
O12 Si6 O6 K2 -127.6(3) . . . 2_656 ?
O5 Si6 O6 K2 -4.5(4) . . . 2_656 ?
C31A Si6 O6 K2 110.7(5) . . . 2_656 ?
C31 Si6 O6 K2 102.2(4) . . . 2_656 ?
O1 Si1 O7 Cu1 169.8(4) . . . 2_656 ?
O6 Si1 O7 Cu1 52.2(5) 2_656 . . 2_656 ?
C1 Si1 O7 Cu1 -69.2(4) . . . 2_656 ?
O1 Si1 O7 Cu1 -42.1(5) . . . . ?
O6 Si1 O7 Cu1 -159.7(4) 2_656 . . . ?
C1 Si1 O7 Cu1 78.9(4) . . . . ?
O2 Si2 O8 Cu1 99.7(5) . . . . ?
O1 Si2 O8 Cu1 -20.7(6) . . . . ?
C7 Si2 O8 Cu1 -140.5(4) . . . . ?
O2 Si2 O8 K1 -38.2(4) . . . . ?
O1 Si2 O8 K1 -158.7(3) . . . . ?
C7 Si2 O8 K1 81.5(4) . . . . ?
O2 Si3 O9 Cu2 107.7(5) . . . . ?
O3 Si3 O9 Cu2 -11.9(6) . . . . ?
C13 Si3 O9 Cu2 -126.7(4) . . . . ?
O2 Si3 O9 K2 -46.5(4) . . . . ?
O3 Si3 O9 K2 -166.1(3) . . . . ?
C13 Si3 O9 K2 79.2(3) . . . . ?
O3 Si4 O10 Cu2 -52.0(5) . . . . ?
O4 Si4 O10 Cu2 -167.9(4) . . . . ?
C19 Si4 O10 Cu2 71.5(4) . . . . ?
O3 Si4 O10 Cu2 163.0(4) . . . 2_656 ?
O4 Si4 O10 Cu2 47.1(5) . . . 2_656 ?
C19 Si4 O10 Cu2 -73.5(5) . . . 2_656 ?
O5 Si5 O11 Cu2 -86.1(5) . . . 2_656 ?
O4 Si5 O11 Cu2 34.6(6) . . . 2_656 ?
C25 Si5 O11 Cu2 154.6(4) . . . 2_656 ?
O5 Si5 O11 K2 31.4(4) . . . 2_656 ?
O4 Si5 O11 K2 152.2(3) . . . 2_656 ?
C25 Si5 O11 K2 -87.8(4) . . . 2_656 ?
O5 Si6 O12 Cu1 -94.4(5) . . . . ?
O6 Si6 O12 Cu1 24.7(6) . . . . ?
C31A Si6 O12 Cu1 143.1(5) . . . . ?
C31 Si6 O12 Cu1 148.1(4) . . . . ?
O5 Si6 O12 K1 37.7(4) . . . . ?
O6 Si6 O12 K1 156.8(3) . . . . ?
C31A Si6 O12 K1 -84.9(4) . . . . ?
C31 Si6 O12 K1 -79.8(3) . . . . ?
O7 Si1 C1 C2 148.8(4) . . . . ?
O1 Si1 C1 C2 -89.1(5) . . . . ?
O6 Si1 C1 C2 26.2(4) 2_656 . . . ?
O7 Si1 C1 C6 -31.2(4) . . . . ?
O1 Si1 C1 C6 90.9(5) . . . . ?
O6 Si1 C1 C6 -153.8(5) 2_656 . . . ?
O8 Si2 C7 C8 -99.6(3) . . . . ?
O2 Si2 C7 C8 22.8(3) . . . . ?
O1 Si2 C7 C8 138.3(3) . . . . ?
O8 Si2 C7 C12 80.4(3) . . . . ?
O2 Si2 C7 C12 -157.2(3) . . . . ?
O1 Si2 C7 C12 -41.7(3) . . . . ?
O9 Si3 C13 C18 -170.3(4) . . . . ?
O2 Si3 C13 C18 -42.8(4) . . . . ?
O3 Si3 C13 C18 70.0(4) . . . . ?
O9 Si3 C13 C14 9.6(4) . . . . ?
O2 Si3 C13 C14 137.1(4) . . . . ?
O3 Si3 C13 C14 -110.0(4) . . . . ?
O10 Si4 C19 C20 38.3(4) . . . . ?
O3 Si4 C19 C20 161.6(4) . . . . ?
O4 Si4 C19 C20 -82.7(4) . . . . ?
O10 Si4 C19 C24 -141.6(4) . . . . ?
O3 Si4 C19 C24 -18.4(4) . . . . ?
O4 Si4 C19 C24 97.3(4) . . . . ?
O11 Si5 C25 C26 95.4(4) . . . . ?
O5 Si5 C25 C26 -27.3(4) . . . . ?
O4 Si5 C25 C26 -142.3(3) . . . . ?
O11 Si5 C25 C30 -84.6(4) . . . . ?
O5 Si5 C25 C30 152.7(4) . . . . ?
O4 Si5 C25 C30 37.7(4) . . . . ?
O12 Si6 C31A C36A 138.5(7) . . . . ?
O5 Si6 C31A C36A 13.4(7) . . . . ?
O6 Si6 C31A C36A -100.4(7) . . . . ?
O12 Si6 C31A C32A -41.5(7) . . . . ?
O5 Si6 C31A C32A -166.6(7) . . . . ?
O6 Si6 C31A C32A 79.6(7) . . . . ?
K1 O13 C37 N1 -38.4(6) . . . . ?
K1 O13 C37 N1 -163.9(4) 5_666 . . . ?

_refine_diff_density_max         1.546
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.117

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_13
_database_code_depnum_ccdc_archive 'CCDC 2355333'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H21 Cu O7 Rb Si3'
_chemical_formula_sum            'C20 H21 Cu O7 Rb Si3'
_chemical_formula_weight         606.66

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'
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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   25.30185(15)
_cell_length_b                   25.30185(15)
_cell_length_c                   14.96840(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9582.52(15)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    74801
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      33.93

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_F_000             4880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    3.119
_shelx_estimated_absorpt_T_min   0.652
_shelx_estimated_absorpt_T_max   0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_T_max  1.000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            156360
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.256
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5751
_reflns_number_gt                5217
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0342P)²+63.8062P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5751
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Rb1 Rb 0.29891(2) 0.79401(2) 0.65119(2) 0.02455(8) Uani 1 1 d . . . . .
Cu1 Cu 0.48640(2) 0.69076(2) 0.52313(2) 0.01708(9) Uani 1 1 d . . . . .
Si1 Si 0.39507(3) 0.77223(3) 0.48275(5) 0.01793(15) Uani 1 1 d . . . . .
Si2 Si 0.36129(3) 0.66537(3) 0.53256(6) 0.01859(16) Uani 1 1 d . . . . .
Si3 Si 0.36552(3) 0.66076(3) 0.73023(5) 0.01831(15) Uani 1 1 d . . . . .
O1 O 0.35218(7) 0.73004(7) 0.52241(14) 0.0195(4) Uani 1 1 d . . . . .
O2 O 0.33934(8) 0.64881(8) 0.63213(14) 0.0217(4) Uani 1 1 d . . . . .
O3 O 0.41944(8) 0.62414(7) 0.73745(14) 0.0202(4) Uani 1 1 d . . . . .
O4 O 0.45255(8) 0.76070(8) 0.52543(15) 0.0214(4) Uani 1 1 d . . . . .
O5 O 0.42217(8) 0.65130(8) 0.51891(14) 0.0210(4) Uani 1 1 d . . . . .
O6 O 0.37867(8) 0.72176(7) 0.74583(14) 0.0203(4) Uani 1 1 d . . . . .
C1 C 0.39395(12) 0.76753(12) 0.3591(2) 0.0262(6) Uani 1 1 d . . . . .
C2 C 0.43059(14) 0.73777(15) 0.3115(2) 0.0353(7) Uani 1 1 d . . . . .
H2 H 0.4600 0.7231 0.3420 0.042 Uiso 1 1 calc R U . . .
C3 C 0.42514(18) 0.72898(17) 0.2200(3) 0.0466(10) Uani 1 1 d . . . . .
H3 H 0.4509 0.7089 0.1887 0.056 Uiso 1 1 calc R U . . .
C4 C 0.3825(2) 0.74937(19) 0.1757(3) 0.0518(11) Uani 1 1 d . . . . .
H4 H 0.3779 0.7422 0.1139 0.062 Uiso 1 1 calc R U . . .
C5 C 0.3459(2) 0.7805(2) 0.2203(3) 0.0559(12) Uani 1 1 d . . . . .
H5 H 0.3172 0.7958 0.1888 0.067 Uiso 1 1 calc R U . . .
C6 C 0.35153(16) 0.78917(17) 0.3115(3) 0.0428(9) Uani 1 1 d . . . . .
H6 H 0.3262 0.8101 0.3420 0.051 Uiso 1 1 calc R U . . .
C7 C 0.31664(11) 0.63372(11) 0.4487(2) 0.0234(6) Uani 1 1 d . . . . .
C8 C 0.32170(17) 0.64681(17) 0.3600(3) 0.0454(10) Uani 1 1 d . . . . .
H8 H 0.3486 0.6710 0.3431 0.054 Uiso 1 1 calc R U . . .
C9 C 0.28911(19) 0.62618(19) 0.2941(3) 0.0523(11) Uani 1 1 d . . . . .
H9 H 0.2938 0.6367 0.2337 0.063 Uiso 1 1 calc R U . . .
C10 C 0.25044(15) 0.59089(17) 0.3155(3) 0.0448(10) Uani 1 1 d . . . . .
H10 H 0.2278 0.5770 0.2706 0.054 Uiso 1 1 calc R U . . .
C11 C 0.24481(17) 0.57597(18) 0.4021(3) 0.0510(11) Uani 1 1 d . . . . .
H11 H 0.2187 0.5506 0.4175 0.061 Uiso 1 1 calc R U . . .
C12 C 0.27694(15) 0.59739(15) 0.4689(3) 0.0395(8) Uani 1 1 d . . . . .
H12 H 0.2716 0.5870 0.5292 0.047 Uiso 1 1 calc R U . . .
C13 C 0.32020(11) 0.63689(11) 0.8201(2) 0.0227(6) Uani 1 1 d . . . . .
C14 C 0.27777(12) 0.60216(12) 0.8088(2) 0.0283(7) Uani 1 1 d . . . . .
H14 H 0.2694 0.5897 0.7506 0.034 Uiso 1 1 calc R U . . .
C15 C 0.24754(13) 0.58542(13) 0.8813(3) 0.0364(8) Uani 1 1 d . . . . .
H15 H 0.2193 0.5613 0.8722 0.044 Uiso 1 1 calc R U . . .
C16 C 0.25850(14) 0.60373(14) 0.9666(3) 0.0352(8) Uani 1 1 d . . . . .
H16 H 0.2373 0.5928 1.0157 0.042 Uiso 1 1 calc R U . . .
C17 C 0.30021(14) 0.63786(15) 0.9799(2) 0.0347(7) Uani 1 1 d . . . . .
H17 H 0.3082 0.6502 1.0383 0.042 Uiso 1 1 calc R U . . .
C18 C 0.33046(13) 0.65406(13) 0.9074(2) 0.0302(7) Uani 1 1 d . . . . .
H18 H 0.3591 0.6776 0.9173 0.036 Uiso 1 1 calc R U . . .
O7 O 0.29469(9) 0.77010(9) 0.83631(17) 0.0309(5) Uani 1 1 d . . . . .
H7 H 0.3255 0.7468 0.8500 0.037 Uiso 1 1 calc R U . . .
C19 C 0.30069(14) 0.81687(15) 0.8882(2) 0.0349(7) Uani 1 1 d . . . . .
H19A H 0.2655 0.8329 0.8985 0.042 Uiso 1 1 calc R U . . .
H19B H 0.3224 0.8427 0.8546 0.042 Uiso 1 1 calc R U . . .
C20 C 0.3264(2) 0.8060(2) 0.9762(3) 0.0572(12) Uani 1 1 d . . . . .
H20A H 0.3287 0.8389 1.0106 0.086 Uiso 1 1 calc R U . . .
H20B H 0.3619 0.7919 0.9663 0.086 Uiso 1 1 calc R U . . .
H20C H 0.3052 0.7802 1.0094 0.086 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Rb1 O7 2.838(3) . ?
Rb1 O1 2.855(2) . ?
Rb1 O7 2.877(2) 13_566 ?
Rb1 O3 2.964(2) 15_566 ?
Rb1 O5 2.979(2) 15_566 ?
Rb1 O6 3.069(2) . ?
Rb1 C15 3.305(3) 13_566 ?
Rb1 C14 3.320(3) 13_566 ?
Rb1 C16 3.452(3) 13_566 ?
Rb1 C13 3.511(3) 13_566 ?
Rb1 C19 3.595(4) . ?
Cu1 O5 1.9084(19) . ?
Cu1 O6 1.9156(19) 12_767 ?
Cu1 O4 1.9661(19) . ?
Cu1 O4 1.9737(19) 6_564 ?
Si1 O4 1.615(2) . ?
Si1 O3 1.630(2) 15_566 ?
Si1 O1 1.634(2) . ?
Si1 C1 1.855(3) . ?
Si2 O5 1.594(2) . ?
Si2 O2 1.645(2) . ?
Si2 O1 1.659(2) . ?
Si2 C7 1.869(3) . ?
Si3 O6 1.596(2) . ?
Si3 O2 1.639(2) . ?
Si3 O3 1.653(2) . ?
Si3 C13 1.868(3) . ?
C1 C2 1.391(5) . ?
C1 C6 1.400(5) . ?
C2 C3 1.394(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(6) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.374(5) . ?
C7 C12 1.395(4) . ?
C8 C9 1.388(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.363(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.358(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.398(4) . ?
C13 C18 1.400(5) . ?
C14 C15 1.394(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
O7 C19 1.424(4) . ?
O7 H7 1.0000 . ?
C19 C20 1.493(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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 Rb1 O1 123.79(6) . . ?
O7 Rb1 O7 77.61(7) . 13_566 ?
O1 Rb1 O7 96.48(6) . 13_566 ?
O7 Rb1 O3 140.73(6) . 15_566 ?
O1 Rb1 O3 53.20(5) . 15_566 ?
O7 Rb1 O3 138.61(6) 13_566 15_566 ?
O7 Rb1 O5 72.66(6) . 15_566 ?
O1 Rb1 O5 91.34(6) . 15_566 ?
O7 Rb1 O5 148.41(6) 13_566 15_566 ?
O3 Rb1 O5 68.47(6) 15_566 15_566 ?
O7 Rb1 O6 56.44(6) . . ?
O1 Rb1 O6 70.34(6) . . ?
O7 Rb1 O6 100.11(6) 13_566 . ?
O3 Rb1 O6 94.98(5) 15_566 . ?
O5 Rb1 O6 54.12(5) 15_566 . ?
O7 Rb1 C15 109.09(9) . 13_566 ?
O1 Rb1 C15 126.28(8) . 13_566 ?
O7 Rb1 C15 103.73(8) 13_566 13_566 ?
O3 Rb1 C15 80.63(7) 15_566 13_566 ?
O5 Rb1 C15 95.92(7) 15_566 13_566 ?
O6 Rb1 C15 148.36(8) . 13_566 ?
O7 Rb1 C14 88.32(8) . 13_566 ?
O1 Rb1 C14 147.79(8) . 13_566 ?
O7 Rb1 C14 87.33(7) 13_566 13_566 ?
O3 Rb1 C14 104.75(7) 15_566 13_566 ?
O5 Rb1 C14 102.03(7) 15_566 13_566 ?
O6 Rb1 C14 140.55(8) . 13_566 ?
C15 Rb1 C14 24.28(8) 13_566 13_566 ?
O7 Rb1 C16 129.99(8) . 13_566 ?
O1 Rb1 C16 106.18(8) . 13_566 ?
O7 Rb1 C16 96.29(8) 13_566 13_566 ?
O3 Rb1 C16 71.25(7) 15_566 13_566 ?
O5 Rb1 C16 110.84(8) 15_566 13_566 ?
O6 Rb1 C16 163.51(7) . 13_566 ?
C15 Rb1 C16 23.55(10) 13_566 13_566 ?
C14 Rb1 C16 41.68(9) 13_566 13_566 ?
O7 Rb1 C13 87.39(7) . 13_566 ?
O1 Rb1 C13 140.37(7) . 13_566 ?
O7 Rb1 C13 64.29(7) 13_566 13_566 ?
O3 Rb1 C13 118.78(6) 15_566 13_566 ?
O5 Rb1 C13 123.67(6) 15_566 13_566 ?
O6 Rb1 C13 143.58(7) . 13_566 ?
C15 Rb1 C13 41.67(7) 13_566 13_566 ?
C14 Rb1 C13 23.40(7) 13_566 13_566 ?
C16 Rb1 C13 47.77(8) 13_566 13_566 ?
O7 Rb1 C19 21.76(7) . . ?
O1 Rb1 C19 138.72(7) . . ?
O7 Rb1 C19 92.11(8) 13_566 . ?
O3 Rb1 C19 129.25(7) 15_566 . ?
O5 Rb1 C19 63.04(7) 15_566 . ?
O6 Rb1 C19 68.41(7) . . ?
C15 Rb1 C19 90.07(10) 13_566 . ?
C14 Rb1 C19 72.67(9) 13_566 . ?
C16 Rb1 C19 112.88(9) 13_566 . ?
C13 Rb1 C19 79.05(8) 13_566 . ?
O5 Cu1 O6 92.10(8) . 12_767 ?
O5 Cu1 O4 95.77(8) . . ?
O6 Cu1 O4 168.94(9) 12_767 . ?
O5 Cu1 O4 173.02(8) . 6_564 ?
O6 Cu1 O4 94.61(8) 12_767 6_564 ?
O4 Cu1 O4 77.32(9) . 6_564 ?
O4 Si1 O3 110.36(11) . 15_566 ?
O4 Si1 O1 109.65(11) . . ?
O3 Si1 O1 106.03(11) 15_566 . ?
O4 Si1 C1 113.38(13) . . ?
O3 Si1 C1 109.03(13) 15_566 . ?
O1 Si1 C1 108.10(13) . . ?
O5 Si2 O2 112.67(11) . . ?
O5 Si2 O1 110.04(10) . . ?
O2 Si2 O1 106.69(11) . . ?
O5 Si2 C7 113.72(12) . . ?
O2 Si2 C7 107.18(13) . . ?
O1 Si2 C7 106.09(12) . . ?
O6 Si3 O2 113.18(11) . . ?
O6 Si3 O3 111.13(11) . . ?
O2 Si3 O3 106.79(11) . . ?
O6 Si3 C13 109.58(12) . . ?
O2 Si3 C13 109.74(13) . . ?
O3 Si3 C13 106.16(12) . . ?
Si1 O1 Si2 125.82(12) . . ?
Si1 O1 Rb1 100.87(9) . . ?
Si2 O1 Rb1 124.24(10) . . ?
Si3 O2 Si2 128.93(13) . . ?
Si1 O3 Si3 125.66(12) 12_767 . ?
Si1 O3 Rb1 96.76(9) 12_767 12_767 ?
Si3 O3 Rb1 124.88(11) . 12_767 ?
Si1 O4 Cu1 123.23(11) . . ?
Si1 O4 Cu1 125.83(12) . 6_564 ?
Cu1 O4 Cu1 102.64(9) . 6_564 ?
Si2 O5 Cu1 134.57(12) . . ?
Si2 O5 Rb1 114.86(10) . 12_767 ?
Cu1 O5 Rb1 101.36(8) . 12_767 ?
Si3 O6 Cu1 133.14(12) . 15_566 ?
Si3 O6 Rb1 111.79(10) . . ?
Cu1 O6 Rb1 98.14(7) 15_566 . ?
C2 C1 C6 117.5(3) . . ?
C2 C1 Si1 122.4(3) . . ?
C6 C1 Si1 119.6(3) . . ?
C1 C2 C3 121.6(4) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 121.1(4) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C8 C7 C12 115.8(3) . . ?
C8 C7 Si2 119.3(2) . . ?
C12 C7 Si2 124.9(3) . . ?
C7 C8 C9 122.7(4) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 118.8(4) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 121.3(4) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C14 C13 C18 116.8(3) . . ?
C14 C13 Si3 126.0(3) . . ?
C18 C13 Si3 117.2(2) . . ?
C14 C13 Rb1 70.64(16) . 13_566 ?
C18 C13 Rb1 83.72(18) . 13_566 ?
Si3 C13 Rb1 117.00(12) . 13_566 ?
C15 C14 C13 121.2(3) . . ?
C15 C14 Rb1 77.26(19) . 13_566 ?
C13 C14 Rb1 85.96(17) . 13_566 ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
Rb1 C14 H14 107.2 13_566 . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 Rb1 84.2(2) . 13_566 ?
C14 C15 Rb1 78.46(19) . 13_566 ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
Rb1 C15 H15 107.7 13_566 . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 Rb1 85.8(2) . 13_566 ?
C15 C16 Rb1 72.30(19) . 13_566 ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
Rb1 C16 H16 112.1 13_566 . ?
C16 C17 C18 119.6(4) . . ?
C16 C17 Rb1 71.9(2) . 13_566 ?
C18 C17 Rb1 79.5(2) . 13_566 ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
Rb1 C17 H17 119.3 13_566 . ?
C17 C18 C13 122.3(3) . . ?
C17 C18 Rb1 78.4(2) . 13_566 ?
C13 C18 Rb1 73.76(18) . 13_566 ?
C17 C18 H18 118.8 . . ?
C13 C18 H18 118.8 . . ?
Rb1 C18 H18 119.9 13_566 . ?
C19 O7 Rb1 110.6(2) . . ?
C19 O7 Rb1 121.4(2) . 13_566 ?
Rb1 O7 Rb1 102.39(7) . 13_566 ?
C19 O7 H7 107.2 . . ?
Rb1 O7 H7 107.2 . . ?
Rb1 O7 H7 107.2 13_566 . ?
O7 C19 C20 112.0(3) . . ?
O7 C19 Rb1 47.64(16) . . ?
C20 C19 Rb1 147.8(3) . . ?
O7 C19 H19A 109.2 . . ?
C20 C19 H19A 109.2 . . ?
Rb1 C19 H19A 102.0 . . ?
O7 C19 H19B 109.2 . . ?
C20 C19 H19B 109.2 . . ?
Rb1 C19 H19B 67.1 . . ?
H19A C19 H19B 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
O4 Si1 O1 Si2 -45.40(19) . . . . ?
O3 Si1 O1 Si2 -164.54(15) 15_566 . . . ?
C1 Si1 O1 Si2 78.67(19) . . . . ?
O4 Si1 O1 Rb1 102.30(10) . . . . ?
O3 Si1 O1 Rb1 -16.84(11) 15_566 . . . ?
C1 Si1 O1 Rb1 -133.64(12) . . . . ?
O5 Si2 O1 Si1 12.7(2) . . . . ?
O2 Si2 O1 Si1 135.27(15) . . . . ?
C7 Si2 O1 Si1 -110.68(17) . . . . ?
O5 Si2 O1 Rb1 -127.85(12) . . . . ?
O2 Si2 O1 Rb1 -5.31(14) . . . . ?
C7 Si2 O1 Rb1 108.73(14) . . . . ?
O6 Si3 O2 Si2 52.9(2) . . . . ?
O3 Si3 O2 Si2 -69.72(18) . . . . ?
C13 Si3 O2 Si2 175.63(16) . . . . ?
O5 Si2 O2 Si3 48.4(2) . . . . ?
O1 Si2 O2 Si3 -72.49(18) . . . . ?
C7 Si2 O2 Si3 174.21(16) . . . . ?
O6 Si3 O3 Si1 6.4(2) . . . 12_767 ?
O2 Si3 O3 Si1 130.25(16) . . . 12_767 ?
C13 Si3 O3 Si1 -112.71(17) . . . 12_767 ?
O6 Si3 O3 Rb1 -126.23(12) . . . 12_767 ?
O2 Si3 O3 Rb1 -2.35(14) . . . 12_767 ?
C13 Si3 O3 Rb1 114.69(14) . . . 12_767 ?
O3 Si1 O4 Cu1 169.22(13) 15_566 . . . ?
O1 Si1 O4 Cu1 52.78(17) . . . . ?
C1 Si1 O4 Cu1 -68.14(18) . . . . ?
O3 Si1 O4 Cu1 -48.06(18) 15_566 . . 6_564 ?
O1 Si1 O4 Cu1 -164.51(13) . . . 6_564 ?
C1 Si1 O4 Cu1 74.58(18) . . . 6_564 ?
O2 Si2 O5 Cu1 -100.54(19) . . . . ?
O1 Si2 O5 Cu1 18.4(2) . . . . ?
C7 Si2 O5 Cu1 137.24(18) . . . . ?
O2 Si2 O5 Rb1 39.03(14) . . . 12_767 ?
O1 Si2 O5 Rb1 157.96(10) . . . 12_767 ?
C7 Si2 O5 Rb1 -83.19(15) . . . 12_767 ?
O2 Si3 O6 Cu1 -92.68(18) . . . 15_566 ?
O3 Si3 O6 Cu1 27.5(2) . . . 15_566 ?
C13 Si3 O6 Cu1 144.48(17) . . . 15_566 ?
O2 Si3 O6 Rb1 33.04(13) . . . . ?
O3 Si3 O6 Rb1 153.19(10) . . . . ?
C13 Si3 O6 Rb1 -89.80(13) . . . . ?
O4 Si1 C1 C2 24.0(3) . . . . ?
O3 Si1 C1 C2 147.4(3) 15_566 . . . ?
O1 Si1 C1 C2 -97.8(3) . . . . ?
O4 Si1 C1 C6 -163.8(3) . . . . ?
O3 Si1 C1 C6 -40.5(3) 15_566 . . . ?
O1 Si1 C1 C6 74.4(3) . . . . ?
C6 C1 C2 C3 -0.9(5) . . . . ?
Si1 C1 C2 C3 171.4(3) . . . . ?
C1 C2 C3 C4 -0.9(6) . . . . ?
C2 C3 C4 C5 2.7(7) . . . . ?
C3 C4 C5 C6 -2.7(8) . . . . ?
C4 C5 C6 C1 0.8(7) . . . . ?
C2 C1 C6 C5 0.9(6) . . . . ?
Si1 C1 C6 C5 -171.6(4) . . . . ?
O5 Si2 C7 C8 -63.4(3) . . . . ?
O2 Si2 C7 C8 171.3(3) . . . . ?
O1 Si2 C7 C8 57.6(3) . . . . ?
O5 Si2 C7 C12 117.5(3) . . . . ?
O2 Si2 C7 C12 -7.7(3) . . . . ?
O1 Si2 C7 C12 -121.4(3) . . . . ?
C12 C7 C8 C9 1.0(6) . . . . ?
Si2 C7 C8 C9 -178.1(4) . . . . ?
C7 C8 C9 C10 -0.8(8) . . . . ?
C8 C9 C10 C11 -0.7(7) . . . . ?
C9 C10 C11 C12 1.8(7) . . . . ?
C8 C7 C12 C11 0.2(6) . . . . ?
Si2 C7 C12 C11 179.3(3) . . . . ?
C10 C11 C12 C7 -1.6(7) . . . . ?
O6 Si3 C13 C14 140.6(3) . . . . ?
O2 Si3 C13 C14 15.7(3) . . . . ?
O3 Si3 C13 C14 -99.3(3) . . . . ?
O6 Si3 C13 C18 -41.4(3) . . . . ?
O2 Si3 C13 C18 -166.3(2) . . . . ?
O3 Si3 C13 C18 78.7(2) . . . . ?
O6 Si3 C13 Rb1 55.73(16) . . . 13_566 ?
O2 Si3 C13 Rb1 -69.12(15) . . . 13_566 ?
O3 Si3 C13 Rb1 175.83(11) . . . 13_566 ?
C18 C13 C14 C15 -0.4(4) . . . . ?
Si3 C13 C14 C15 177.7(2) . . . . ?
Rb1 C13 C14 C15 -72.5(3) 13_566 . . . ?
C18 C13 C14 Rb1 72.1(3) . . . 13_566 ?
Si3 C13 C14 Rb1 -109.8(2) . . . 13_566 ?
C13 C14 C15 C16 1.1(5) . . . . ?
Rb1 C14 C15 C16 -76.1(3) 13_566 . . . ?
C13 C14 C15 Rb1 77.2(3) . . . 13_566 ?
C14 C15 C16 C17 -1.3(5) . . . . ?
Rb1 C15 C16 C17 -74.3(3) 13_566 . . . ?
C14 C15 C16 Rb1 72.9(3) . . . 13_566 ?
C15 C16 C17 C18 0.8(5) . . . . ?
Rb1 C16 C17 C18 -66.1(3) 13_566 . . . ?
C15 C16 C17 Rb1 66.8(3) . . . 13_566 ?
C16 C17 C18 C13 0.0(5) . . . . ?
Rb1 C17 C18 C13 -62.1(3) 13_566 . . . ?
C16 C17 C18 Rb1 62.1(3) . . . 13_566 ?
C14 C13 C18 C17 -0.2(5) . . . . ?
Si3 C13 C18 C17 -178.4(3) . . . . ?
Rb1 C13 C18 C17 64.4(3) 13_566 . . . ?
C14 C13 C18 Rb1 -64.6(2) . . . 13_566 ?
Si3 C13 C18 Rb1 117.19(19) . . . 13_566 ?
Rb1 O7 C19 C20 -150.0(3) . . . . ?
Rb1 O7 C19 C20 90.1(4) 13_566 . . . ?
Rb1 O7 C19 Rb1 -119.9(2) 13_566 . . . ?

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
O7 H7 O6 1.00 2.15 2.801(3) 121 .

_refine_diff_density_max         3.677
_refine_diff_density_min         -1.439
_refine_diff_density_rms         0.093

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PLAT971_13                  
;
PROBLEM: Check Calcd Resid. Dens.  0.82Ang From Rb1             3.94 eA-3  
RESPONSE: There is the relatively high positive electron density residue 
near the Rb metal atom due to the significant absorption effects, which 
can not be corrected completely.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12
_database_code_depnum_ccdc_archive 'CCDC 2355332'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H108 Cu4 K4 O32 Si12, 2(C3 H6 O)'
_chemical_formula_sum            'C102 H120 Cu4 K4 O34 Si12'
_chemical_formula_weight         2637.67

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'
K K 0.3868 1.0657 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   30.9509(3)
_cell_length_b                   12.22630(13)
_cell_length_c                   34.6851(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.9381(14)
_cell_angle_gamma                90
_cell_volume                     12174.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    38844
_cell_measurement_theta_min      2.765
_cell_measurement_theta_max      79.777

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             5456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    3.769
_shelx_estimated_absorpt_T_min   0.491
_shelx_estimated_absorpt_T_max   0.620
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model.
;

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 -1 0.0458
-1 0 0 0.0425
-2 0 1 0.0733
2 0 -1 0.0627
-1 0 1 0.0982
-2 1 -2 0.0806
0 -1 2 0.1320
-1 2 -2 0.0963
2 -1 -1 0.1083
-1 -1 2 0.1318
-2 1 2 0.0838
-1 1 1 0.0710
-1 1 2 0.0782
-1 -1 1 0.1112
-2 -2 1 0.1011
-1 -2 -1 0.0863
0 -1 -2 0.0848
1 1 1 0.0783
1 1 2 0.0745
2 1 2 0.0760
-1 0 2 0.1220
-2 -1 -1 0.0723
-1 -1 -2 0.0743
0 -2 -1 0.0933
1 2 0 0.0825
1 -2 0 0.1029
-1 2 0 0.0819
1 0 -1 0.0530
1 0 2 0.0992
2 2 -1 0.0867
0 1 1 0.0783

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            81841
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.747
_diffrn_reflns_theta_max         80.362
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13085
_reflns_number_gt                11295
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.099P)²+27.9P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13085
_refine_ls_number_parameters     713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1589
_refine_ls_wR_factor_gt          0.1527
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.48336(2) 0.18562(3) 0.20302(2) 0.02465(11) Uani 1 1 d . . . . .
Cu2 Cu 0.55004(2) 0.52629(3) 0.25232(2) 0.02493(11) Uani 1 1 d . . . . .
K1 K 0.44908(2) 0.31126(5) 0.10444(2) 0.03002(14) Uani 1 1 d . . . . .
K2 K 0.65393(2) 0.39461(5) 0.25747(2) 0.03127(14) Uani 1 1 d . . . . .
Si1 Si 0.56058(3) 0.48531(6) 0.16533(2) 0.02600(16) Uani 1 1 d . . . . .
Si2 Si 0.56529(3) 0.23000(6) 0.16907(2) 0.02574(16) Uani 1 1 d . . . . .
Si3 Si 0.59329(2) 0.14911(6) 0.25570(2) 0.02529(16) Uani 1 1 d . . . . .
Si4 Si 0.62671(2) 0.22531(6) 0.34244(2) 0.02531(16) Uani 1 1 d . . . . .
Si5 Si 0.62480(2) 0.47773(6) 0.34443(2) 0.02540(16) Uani 1 1 d . . . . .
Si6 Si 0.53126(2) 0.55598(6) 0.33746(2) 0.02566(16) Uani 1 1 d . . . . .
O1 O 0.57307(8) 0.35810(18) 0.16036(7) 0.0335(5) Uani 1 1 d . . . . .
O2 O 0.60269(7) 0.20386(17) 0.21653(6) 0.0284(4) Uani 1 1 d . . . . .
O3 O 0.63120(7) 0.20794(17) 0.29678(6) 0.0281(4) Uani 1 1 d . . . . .
O4 O 0.64197(7) 0.35188(17) 0.35626(7) 0.0310(4) Uani 1 1 d . . . . .
O5 O 0.58195(7) 0.49757(17) 0.36115(6) 0.0275(4) Uani 1 1 d . . . . .
O6 O 0.49672(7) 0.49549(17) 0.35673(6) 0.0277(4) Uani 1 1 d . . . . .
O7 O 0.57882(7) 0.52442(18) 0.21217(6) 0.0302(4) Uani 1 1 d . . . . .
O8 O 0.51378(7) 0.20063(18) 0.16465(6) 0.0305(4) Uani 1 1 d . . . . .
O9 O 0.54116(7) 0.17487(18) 0.25234(6) 0.0277(4) Uani 1 1 d . . . . .
O10 O 0.57649(7) 0.19519(18) 0.34098(6) 0.0295(4) Uani 1 1 d . . . . .
O11 O 0.60853(7) 0.50475(18) 0.29648(6) 0.0299(4) Uani 1 1 d . . . . .
O12 O 0.51410(6) 0.53596(17) 0.28839(6) 0.0279(4) Uani 1 1 d . . . . .
C1 C 0.58532(10) 0.5645(2) 0.13234(9) 0.0296(6) Uani 1 1 d . . . . .
C2 C 0.61250(13) 0.6578(3) 0.14594(12) 0.0416(7) Uani 1 1 d . . . . .
H2 H 0.6202 0.6821 0.1737 0.050 Uiso 1 1 calc R U . . .
C3 C 0.62863(15) 0.7161(3) 0.11949(14) 0.0506(9) Uani 1 1 d . . . . .
H3 H 0.6468 0.7801 0.1293 0.061 Uiso 1 1 calc R U . . .
C4 C 0.61847(14) 0.6816(3) 0.07954(13) 0.0492(9) Uani 1 1 d . . . . .
H4 H 0.6293 0.7219 0.0616 0.059 Uiso 1 1 calc R U . . .
C5 C 0.59248(16) 0.5885(4) 0.06552(13) 0.0526(9) Uani 1 1 d . . . . .
H5 H 0.5857 0.5637 0.0379 0.063 Uiso 1 1 calc R U . . .
C6 C 0.57604(13) 0.5306(3) 0.09169(11) 0.0431(8) Uani 1 1 d . . . . .
H6 H 0.5581 0.4664 0.0816 0.052 Uiso 1 1 calc R U . . .
C7 C 0.58250(10) 0.1530(3) 0.13063(9) 0.0312(6) Uani 1 1 d . . . . .
C8 C 0.60690(12) 0.2037(3) 0.10875(11) 0.0400(7) Uani 1 1 d . . . . .
H8 H 0.6152 0.2787 0.1137 0.048 Uiso 1 1 calc R U . . .
C9 C 0.61917(14) 0.1448(4) 0.07964(13) 0.0557(11) Uani 1 1 d . . . . .
H9 H 0.6359 0.1798 0.0651 0.067 Uiso 1 1 calc R U . . .
C10 C 0.60690(15) 0.0358(4) 0.07213(13) 0.0578(11) Uani 1 1 d . . . . .
H10 H 0.6151 -0.0040 0.0523 0.069 Uiso 1 1 calc R U . . .
C11 C 0.58270(15) -0.0153(3) 0.09347(13) 0.0518(9) Uani 1 1 d . . . . .
H11 H 0.5742 -0.0901 0.0883 0.062 Uiso 1 1 calc R U . . .
C12 C 0.57086(12) 0.0429(3) 0.12246(11) 0.0388(7) Uani 1 1 d . . . . .
H12 H 0.5544 0.0069 0.1371 0.047 Uiso 1 1 calc R U . . .
C13 C 0.60552(10) 0.0002(2) 0.25766(9) 0.0278(5) Uani 1 1 d . . . . .
C14 C 0.57343(11) -0.0717(3) 0.22960(10) 0.0342(6) Uani 1 1 d . . . . .
H14 H 0.5448 -0.0436 0.2105 0.041 Uiso 1 1 calc R U . . .
C15 C 0.58279(12) -0.1826(3) 0.22920(11) 0.0388(7) Uani 1 1 d . . . . .
H15 H 0.5606 -0.2294 0.2100 0.047 Uiso 1 1 calc R U . . .
C16 C 0.62396(12) -0.2248(3) 0.25652(11) 0.0386(7) Uani 1 1 d . . . . .
H16 H 0.6303 -0.3007 0.2560 0.046 Uiso 1 1 calc R U . . .
C17 C 0.65633(12) -0.1563(3) 0.28493(11) 0.0405(7) Uani 1 1 d . . . . .
H17 H 0.6848 -0.1854 0.3039 0.049 Uiso 1 1 calc R U . . .
C18 C 0.64701(11) -0.0451(3) 0.28543(10) 0.0344(6) Uani 1 1 d . . . . .
H18 H 0.6692 0.0010 0.3050 0.041 Uiso 1 1 calc R U . . .
C19 C 0.67287(10) 0.1406(2) 0.38143(9) 0.0304(6) Uani 1 1 d . . . . .
C20 C 0.72031(11) 0.1583(3) 0.38886(11) 0.0391(7) Uani 1 1 d . . . . .
H20 H 0.7290 0.2132 0.3738 0.047 Uiso 1 1 calc R U . . .
C21 C 0.75465(12) 0.0951(4) 0.41845(12) 0.0501(10) Uani 1 1 d . . . . .
H21 H 0.7865 0.1067 0.4230 0.060 Uiso 1 1 calc R U . . .
C22 C 0.74272(15) 0.0168(3) 0.44082(13) 0.0546(11) Uani 1 1 d . . . . .
H22 H 0.7662 -0.0257 0.4608 0.066 Uiso 1 1 calc R U . . .
C23 C 0.69622(15) -0.0007(3) 0.43429(12) 0.0492(9) Uani 1 1 d . . . . .
H23 H 0.6880 -0.0544 0.4501 0.059 Uiso 1 1 calc R U . . .
C24 C 0.66156(12) 0.0604(3) 0.40456(10) 0.0374(7) Uani 1 1 d . . . . .
H24 H 0.6298 0.0470 0.4000 0.045 Uiso 1 1 calc R U . . .
C25 C 0.67494(10) 0.5646(3) 0.37619(9) 0.0301(6) Uani 1 1 d . . . . .
C26 C 0.71660(12) 0.5234(3) 0.40443(12) 0.0461(9) Uani 1 1 d . . . . .
H26 H 0.7200 0.4467 0.4089 0.055 Uiso 1 1 calc R U . . .
C27 C 0.75365(14) 0.5929(4) 0.42635(14) 0.0582(11) Uani 1 1 d . . . . .
H27 H 0.7816 0.5631 0.4458 0.070 Uiso 1 1 calc R U . . .
C28 C 0.74982(13) 0.7040(3) 0.41991(12) 0.0476(9) Uani 1 1 d . . . . .
H28 H 0.7751 0.7509 0.4345 0.057 Uiso 1 1 calc R U . . .
C29 C 0.70879(12) 0.7466(3) 0.39205(12) 0.0423(8) Uani 1 1 d . . . . .
H29 H 0.7057 0.8233 0.3875 0.051 Uiso 1 1 calc R U . . .
C30 C 0.67194(11) 0.6776(3) 0.37067(11) 0.0373(7) Uani 1 1 d . . . . .
H30 H 0.6439 0.7084 0.3517 0.045 Uiso 1 1 calc R U . . .
C31 C 0.53420(10) 0.7045(2) 0.35037(9) 0.0292(6) Uani 1 1 d . . . . .
C32 C 0.52144(11) 0.7441(3) 0.38238(10) 0.0346(6) Uani 1 1 d . . . . .
H32 H 0.5107 0.6943 0.3978 0.042 Uiso 1 1 calc R U . . .
C33 C 0.52413(13) 0.8548(3) 0.39211(11) 0.0406(7) Uani 1 1 d . . . . .
H33 H 0.5151 0.8797 0.4139 0.049 Uiso 1 1 calc R U . . .
C34 C 0.53999(12) 0.9289(3) 0.37018(12) 0.0407(7) Uani 1 1 d . . . . .
H34 H 0.5419 1.0046 0.3768 0.049 Uiso 1 1 calc R U . . .
C35 C 0.55316(11) 0.8912(3) 0.33825(12) 0.0400(7) Uani 1 1 d . . . . .
H35 H 0.5642 0.9413 0.3231 0.048 Uiso 1 1 calc R U . . .
C36 C 0.55025(10) 0.7810(3) 0.32863(10) 0.0346(6) Uani 1 1 d . . . . .
H36 H 0.5593 0.7565 0.3068 0.042 Uiso 1 1 calc R U . . .
O13 O 0.38279(9) 0.2303(3) 0.03346(9) 0.0535(7) Uani 1 1 d . . . . .
C37 C 0.34084(12) 0.2292(3) 0.01738(11) 0.0392(7) Uani 1 1 d . . . . .
C38 C 0.31100(12) 0.3012(3) 0.03190(11) 0.0404(7) Uani 1 1 d . . . . .
H38A H 0.3307 0.3426 0.0564 0.061 Uiso 1 1 calc R U . . .
H38B H 0.2890 0.2562 0.0392 0.061 Uiso 1 1 calc R U . . .
H38C H 0.2937 0.3521 0.0097 0.061 Uiso 1 1 calc R U . . .
C39 C 0.31623(13) 0.1539(3) -0.01853(12) 0.0464(8) Uani 1 1 d . . . . .
H39A H 0.3393 0.1121 -0.0255 0.070 Uiso 1 1 calc R U . . .
H39B H 0.2971 0.1972 -0.0427 0.070 Uiso 1 1 calc R U . . .
H39C H 0.2963 0.1034 -0.0108 0.070 Uiso 1 1 calc R U . . .
O14 O 0.48546(10) 0.3375(3) 0.04439(9) 0.0543(7) Uani 1 1 d . . . . .
C40 C 0.49620(12) 0.2756(4) 0.02251(11) 0.0499(9) Uani 1 1 d . . . . .
C41 C 0.52362(18) 0.3166(6) -0.00266(16) 0.0744(15) Uani 1 1 d . . . . .
H41A H 0.5050 0.3078 -0.0323 0.112 Uiso 1 1 calc R U . . .
H41B H 0.5525 0.2744 0.0045 0.112 Uiso 1 1 calc R U . . .
H41C H 0.5312 0.3941 0.0035 0.112 Uiso 1 1 calc R U . . .
C42 C 0.48399(15) 0.1578(4) 0.01936(16) 0.0633(12) Uani 1 1 d . . . . .
H42A H 0.5118 0.1148 0.0348 0.095 Uiso 1 1 calc R U . . .
H42B H 0.4720 0.1355 -0.0099 0.095 Uiso 1 1 calc R U . . .
H42C H 0.4601 0.1452 0.0311 0.095 Uiso 1 1 calc R U . . .
O15 O 0.70589(13) 0.4760(5) 0.22013(13) 0.0981(16) Uani 1 1 d . . . . .
C43 C 0.71696(15) 0.5135(6) 0.19235(16) 0.0733(16) Uani 1 1 d . . . . .
C44 C 0.71004(19) 0.4475(6) 0.1540(2) 0.092(2) Uani 1 1 d . . . . .
H44A H 0.7018 0.3722 0.1581 0.138 Uiso 1 1 calc R U . . .
H44B H 0.7389 0.4476 0.1485 0.138 Uiso 1 1 calc R U . . .
H44C H 0.6849 0.4798 0.1303 0.138 Uiso 1 1 calc R U . . .
C45 C 0.7382(2) 0.6231(6) 0.1965(2) 0.0847(18) Uani 1 1 d . . . . .
H45A H 0.7357 0.6607 0.2205 0.127 Uiso 1 1 calc R U . . .
H45B H 0.7220 0.6656 0.1712 0.127 Uiso 1 1 calc R U . . .
H45C H 0.7712 0.6158 0.2004 0.127 Uiso 1 1 calc R U . . .
O16 O 0.74414(10) 0.4028(3) 0.31399(10) 0.0612(8) Uani 1 1 d . . . . .
C46 C 0.76933(15) 0.4791(4) 0.31222(13) 0.0585(11) Uani 1 1 d . . . . .
C47 C 0.81212(16) 0.4599(7) 0.30334(18) 0.0830(18) Uani 1 1 d . . . . .
H47A H 0.8150 0.3818 0.2985 0.124 Uiso 1 1 calc R U . . .
H47B H 0.8394 0.4840 0.3271 0.124 Uiso 1 1 calc R U . . .
H47C H 0.8102 0.5014 0.2786 0.124 Uiso 1 1 calc R U . . .
C48 C 0.7578(3) 0.5949(5) 0.3189(2) 0.0888(19) Uani 1 1 d . . . . .
H48A H 0.7555 0.6391 0.2947 0.133 Uiso 1 1 calc R U . . .
H48B H 0.7824 0.6245 0.3437 0.133 Uiso 1 1 calc R U . . .
H48C H 0.7280 0.5968 0.3228 0.133 Uiso 1 1 calc R U . . .
O17 O 0.65189(11) 0.6291(3) 0.52731(9) 0.0614(8) Uani 1 1 d . . . . .
C49 C 0.63747(12) 0.6364(4) 0.49007(12) 0.0452(8) Uani 1 1 d . . . . .
C50 C 0.61142(17) 0.5445(4) 0.46280(13) 0.0571(10) Uani 1 1 d . . . . .
H50A H 0.6119 0.4805 0.4800 0.086 Uiso 1 1 calc R U . . .
H50B H 0.6262 0.5260 0.4431 0.086 Uiso 1 1 calc R U . . .
H50C H 0.5791 0.5669 0.4475 0.086 Uiso 1 1 calc R U . . .
C51 C 0.64457(19) 0.7369(5) 0.46921(16) 0.0708(13) Uani 1 1 d . . . . .
H51A H 0.6593 0.7932 0.4901 0.106 Uiso 1 1 calc R U . . .
H51B H 0.6144 0.7635 0.4498 0.106 Uiso 1 1 calc R U . . .
H51C H 0.6647 0.7203 0.4539 0.106 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O8 1.905(2) . ?
Cu1 O10 1.914(2) 2_655 ?
Cu1 O9 1.964(2) . ?
Cu1 O9 1.967(2) 2_655 ?
Cu2 O11 1.903(2) . ?
Cu2 O7 1.913(2) . ?
Cu2 O12 1.9634(19) 2_655 ?
Cu2 O12 1.964(2) . ?
K1 O8 2.660(2) . ?
K1 O10 2.710(2) 2_655 ?
K1 O14 2.732(3) . ?
K1 O13 2.734(3) . ?
K1 O6 2.831(2) 2_655 ?
K1 O5 2.897(2) 2_655 ?
K2 O15 2.609(4) . ?
K2 O11 2.653(2) . ?
K2 O16 2.750(3) . ?
K2 O7 2.768(2) . ?
K2 O3 2.877(2) . ?
K2 O2 2.879(2) . ?
K2 O1 3.392(2) . ?
Si1 O7 1.582(2) . ?
Si1 O1 1.627(2) . ?
Si1 O6 1.653(2) 2_655 ?
Si1 C1 1.867(3) . ?
Si2 O8 1.585(2) . ?
Si2 O1 1.630(2) . ?
Si2 O2 1.652(2) . ?
Si2 C7 1.865(3) . ?
Si3 O9 1.605(2) . ?
Si3 O2 1.635(2) . ?
Si3 O3 1.636(2) . ?
Si3 C13 1.856(3) . ?
Si4 O10 1.580(2) . ?
Si4 O4 1.637(2) . ?
Si4 O3 1.654(2) . ?
Si4 C19 1.870(3) . ?
Si5 O11 1.582(2) . ?
Si5 O4 1.629(2) . ?
Si5 O5 1.652(2) . ?
Si5 C25 1.863(3) . ?
Si6 O12 1.601(2) . ?
Si6 O6 1.634(2) . ?
Si6 O5 1.638(2) . ?
Si6 C31 1.864(3) . ?
C1 C2 1.391(5) . ?
C1 C6 1.393(5) . ?
C2 C3 1.394(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.368(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.395(5) . ?
C7 C8 1.399(5) . ?
C8 C9 1.403(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.399(4) . ?
C13 C14 1.408(4) . ?
C14 C15 1.387(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.392(5) . ?
C19 C20 1.410(4) . ?
C20 C21 1.402(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.367(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.390(4) . ?
C25 C30 1.394(5) . ?
C26 C27 1.402(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.374(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.379(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.397(5) . ?
C31 C36 1.403(4) . ?
C32 C33 1.389(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.386(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O13 C37 1.207(4) . ?
C37 C38 1.493(5) . ?
C37 C39 1.507(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O14 C40 1.204(5) . ?
C40 C42 1.482(7) . ?
C40 C41 1.513(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O15 C43 1.226(6) . ?
C43 C45 1.476(9) . ?
C43 C44 1.501(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O16 C46 1.231(6) . ?
C46 C47 1.486(6) . ?
C46 C48 1.500(8) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
O17 C49 1.202(5) . ?
C49 C51 1.484(6) . ?
C49 C50 1.495(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?

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 O10 91.18(9) . 2_655 ?
O8 Cu1 O9 95.04(9) . . ?
O10 Cu1 O9 173.77(8) 2_655 . ?
O8 Cu1 O9 173.39(8) . 2_655 ?
O10 Cu1 O9 95.09(8) 2_655 2_655 ?
O9 Cu1 O9 78.68(9) . 2_655 ?
O11 Cu2 O7 91.30(9) . . ?
O11 Cu2 O12 171.72(9) . 2_655 ?
O7 Cu2 O12 95.62(9) . 2_655 ?
O11 Cu2 O12 95.19(9) . . ?
O7 Cu2 O12 173.24(9) . . ?
O12 Cu2 O12 78.08(9) 2_655 . ?
O8 K1 O10 61.05(6) . 2_655 ?
O8 K1 O14 104.75(8) . . ?
O10 K1 O14 154.88(9) 2_655 . ?
O8 K1 O13 127.92(9) . . ?
O10 K1 O13 97.06(8) 2_655 . ?
O14 K1 O13 74.95(9) . . ?
O8 K1 O6 83.83(6) . 2_655 ?
O10 K1 O6 111.11(6) 2_655 2_655 ?
O14 K1 O6 85.95(8) . 2_655 ?
O13 K1 O6 145.92(8) . 2_655 ?
O8 K1 O5 110.15(6) . 2_655 ?
O10 K1 O5 84.01(6) 2_655 2_655 ?
O14 K1 O5 121.08(8) . 2_655 ?
O13 K1 O5 113.75(8) . 2_655 ?
O6 K1 O5 53.63(6) 2_655 2_655 ?
O15 K2 O11 126.99(14) . . ?
O15 K2 O16 71.93(11) . . ?
O11 K2 O16 102.01(9) . . ?
O15 K2 O7 92.43(10) . . ?
O11 K2 O7 60.39(6) . . ?
O16 K2 O7 142.90(9) . . ?
O15 K2 O3 147.42(13) . . ?
O11 K2 O3 83.75(6) . . ?
O16 K2 O3 93.09(8) . . ?
O7 K2 O3 114.94(6) . . ?
O15 K2 O2 113.08(14) . . ?
O11 K2 O2 111.33(6) . . ?
O16 K2 O2 127.36(9) . . ?
O7 K2 O2 89.62(6) . . ?
O3 K2 O2 53.42(6) . . ?
O15 K2 O1 85.43(11) . . ?
O11 K2 O1 103.79(6) . . ?
O16 K2 O1 152.71(8) . . ?
O7 K2 O1 50.23(6) . . ?
O3 K2 O1 98.39(6) . . ?
O2 K2 O1 48.51(6) . . ?
O7 Si1 O1 112.95(12) . . ?
O7 Si1 O6 111.23(11) . 2_655 ?
O1 Si1 O6 106.21(12) . 2_655 ?
O7 Si1 C1 113.71(13) . . ?
O1 Si1 C1 105.22(12) . . ?
O6 Si1 C1 106.98(12) 2_655 . ?
O8 Si2 O1 114.37(12) . . ?
O8 Si2 O2 110.95(11) . . ?
O1 Si2 O2 105.88(12) . . ?
O8 Si2 C7 111.24(13) . . ?
O1 Si2 C7 104.55(13) . . ?
O2 Si2 C7 109.50(12) . . ?
O9 Si3 O2 110.21(11) . . ?
O9 Si3 O3 110.58(11) . . ?
O2 Si3 O3 104.55(11) . . ?
O9 Si3 C13 112.40(12) . . ?
O2 Si3 C13 109.57(12) . . ?
O3 Si3 C13 109.23(12) . . ?
O10 Si4 O4 113.74(12) . . ?
O10 Si4 O3 111.90(11) . . ?
O4 Si4 O3 106.47(11) . . ?
O10 Si4 C19 111.76(13) . . ?
O4 Si4 C19 104.65(12) . . ?
O3 Si4 C19 107.85(12) . . ?
O11 Si5 O4 114.06(12) . . ?
O11 Si5 O5 110.88(11) . . ?
O4 Si5 O5 106.22(11) . . ?
O11 Si5 C25 111.72(13) . . ?
O4 Si5 C25 105.56(13) . . ?
O5 Si5 C25 108.02(12) . . ?
O12 Si6 O6 110.97(11) . . ?
O12 Si6 O5 109.99(11) . . ?
O6 Si6 O5 104.35(11) . . ?
O12 Si6 C31 111.79(13) . . ?
O6 Si6 C31 108.86(12) . . ?
O5 Si6 C31 110.63(12) . . ?
Si1 O1 Si2 147.30(15) . . ?
Si1 O1 K2 83.42(9) . . ?
Si2 O1 K2 92.73(9) . . ?
Si3 O2 Si2 129.15(13) . . ?
Si3 O2 K2 99.09(9) . . ?
Si2 O2 K2 112.75(10) . . ?
Si3 O3 Si4 126.93(13) . . ?
Si3 O3 K2 99.14(9) . . ?
Si4 O3 K2 118.34(10) . . ?
Si5 O4 Si4 141.99(14) . . ?
Si6 O5 Si5 129.20(13) . . ?
Si6 O5 K1 98.44(9) . 2_655 ?
Si5 O5 K1 117.54(10) . 2_655 ?
Si6 O6 Si1 126.68(13) . 2_655 ?
Si6 O6 K1 101.11(9) . 2_655 ?
Si1 O6 K1 120.20(10) 2_655 2_655 ?
Si1 O7 Cu2 131.82(12) . . ?
Si1 O7 K2 108.15(10) . . ?
Cu2 O7 K2 96.57(8) . . ?
Si2 O8 Cu1 134.13(13) . . ?
Si2 O8 K1 113.31(11) . . ?
Cu1 O8 K1 100.02(8) . . ?
Si3 O9 Cu1 129.81(12) . . ?
Si3 O9 Cu1 128.99(12) . 2_655 ?
Cu1 O9 Cu1 100.80(9) . 2_655 ?
Si4 O10 Cu1 133.43(13) . 2_655 ?
Si4 O10 K1 113.35(11) . 2_655 ?
Cu1 O10 K1 98.10(8) 2_655 2_655 ?
Si5 O11 Cu2 135.11(13) . . ?
Si5 O11 K2 114.14(10) . . ?
Cu2 O11 K2 100.70(9) . . ?
Si6 O12 Cu2 128.20(11) . 2_655 ?
Si6 O12 Cu2 130.14(11) . . ?
Cu2 O12 Cu2 101.50(9) 2_655 . ?
C2 C1 C6 117.2(3) . . ?
C2 C1 Si1 123.5(2) . . ?
C6 C1 Si1 119.3(2) . . ?
C1 C2 C3 121.1(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 121.5(4) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C12 C7 C8 117.9(3) . . ?
C12 C7 Si2 120.8(3) . . ?
C8 C7 Si2 121.3(3) . . ?
C7 C8 C9 120.6(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C7 121.6(4) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C18 C13 C14 117.3(3) . . ?
C18 C13 Si3 122.4(2) . . ?
C14 C13 Si3 120.3(2) . . ?
C15 C14 C13 121.4(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 121.3(3) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C24 C19 C20 118.2(3) . . ?
C24 C19 Si4 121.2(2) . . ?
C20 C19 Si4 120.6(3) . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 120.9(3) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C30 116.9(3) . . ?
C26 C25 Si5 124.0(3) . . ?
C30 C25 Si5 119.1(2) . . ?
C25 C26 C27 121.2(3) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C28 C27 C26 120.5(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 119.2(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C25 122.0(3) . . ?
C29 C30 H30 119.0 . . ?
C25 C30 H30 119.0 . . ?
C32 C31 C36 117.3(3) . . ?
C32 C31 Si6 121.7(2) . . ?
C36 C31 Si6 121.0(2) . . ?
C33 C32 C31 121.4(3) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.2(3) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 120.1(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
C37 O13 K1 137.4(3) . . ?
O13 C37 C38 122.1(3) . . ?
O13 C37 C39 120.9(3) . . ?
C38 C37 C39 117.0(3) . . ?
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 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 O14 K1 134.1(3) . . ?
O14 C40 C42 122.3(4) . . ?
O14 C40 C41 120.1(5) . . ?
C42 C40 C41 117.5(4) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 O15 K2 159.7(3) . . ?
O15 C43 C45 120.6(6) . . ?
O15 C43 C44 120.4(6) . . ?
C45 C43 C44 118.9(5) . . ?
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 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 O16 K2 119.0(3) . . ?
O16 C46 C47 121.4(5) . . ?
O16 C46 C48 121.0(4) . . ?
C47 C46 C48 117.6(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O17 C49 C51 121.5(4) . . ?
O17 C49 C50 121.3(4) . . ?
C51 C49 C50 117.2(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

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 65.4(3) . . . . ?
O6 Si1 O1 Si2 -56.8(3) 2_655 . . . ?
C1 Si1 O1 Si2 -170.0(3) . . . . ?
O7 Si1 O1 K2 -19.42(11) . . . . ?
O6 Si1 O1 K2 -141.60(8) 2_655 . . . ?
C1 Si1 O1 K2 105.18(11) . . . . ?
O8 Si2 O1 Si1 37.5(3) . . . . ?
O2 Si2 O1 Si1 -85.0(3) . . . . ?
C7 Si2 O1 Si1 159.4(3) . . . . ?
O8 Si2 O1 K2 119.53(10) . . . . ?
O2 Si2 O1 K2 -2.95(10) . . . . ?
C7 Si2 O1 K2 -118.57(10) . . . . ?
O9 Si3 O2 Si2 -28.5(2) . . . . ?
O3 Si3 O2 Si2 -147.35(16) . . . . ?
C13 Si3 O2 Si2 95.68(18) . . . . ?
O9 Si3 O2 K2 100.94(10) . . . . ?
O3 Si3 O2 K2 -17.92(11) . . . . ?
C13 Si3 O2 K2 -134.88(11) . . . . ?
O8 Si2 O2 Si3 3.3(2) . . . . ?
O1 Si2 O2 Si3 127.98(17) . . . . ?
C7 Si2 O2 Si3 -119.82(18) . . . . ?
O8 Si2 O2 K2 -120.87(11) . . . . ?
O1 Si2 O2 K2 3.77(13) . . . . ?
C7 Si2 O2 K2 115.97(13) . . . . ?
O9 Si3 O3 Si4 35.6(2) . . . . ?
O2 Si3 O3 Si4 154.18(15) . . . . ?
C13 Si3 O3 Si4 -88.63(18) . . . . ?
O9 Si3 O3 K2 -100.68(10) . . . . ?
O2 Si3 O3 K2 17.93(11) . . . . ?
C13 Si3 O3 K2 135.12(11) . . . . ?
O10 Si4 O3 Si3 -9.4(2) . . . . ?
O4 Si4 O3 Si3 -134.28(16) . . . . ?
C19 Si4 O3 Si3 113.87(17) . . . . ?
O10 Si4 O3 K2 119.69(12) . . . . ?
O4 Si4 O3 K2 -5.15(13) . . . . ?
C19 Si4 O3 K2 -117.00(13) . . . . ?
O11 Si5 O4 Si4 -48.1(3) . . . . ?
O5 Si5 O4 Si4 74.3(3) . . . . ?
C25 Si5 O4 Si4 -171.2(2) . . . . ?
O10 Si4 O4 Si5 -54.2(3) . . . . ?
O3 Si4 O4 Si5 69.5(3) . . . . ?
C19 Si4 O4 Si5 -176.5(2) . . . . ?
O12 Si6 O5 Si5 31.5(2) . . . . ?
O6 Si6 O5 Si5 150.63(15) . . . . ?
C31 Si6 O5 Si5 -92.45(19) . . . . ?
O12 Si6 O5 K1 -104.86(10) . . . 2_655 ?
O6 Si6 O5 K1 14.23(11) . . . 2_655 ?
C31 Si6 O5 K1 131.15(11) . . . 2_655 ?
O11 Si5 O5 Si6 -10.2(2) . . . . ?
O4 Si5 O5 Si6 -134.60(16) . . . . ?
C25 Si5 O5 Si6 112.55(18) . . . . ?
O11 Si5 O5 K1 119.52(12) . . . 2_655 ?
O4 Si5 O5 K1 -4.90(13) . . . 2_655 ?
C25 Si5 O5 K1 -117.75(13) . . . 2_655 ?
O12 Si6 O6 Si1 -38.04(19) . . . 2_655 ?
O5 Si6 O6 Si1 -156.45(15) . . . 2_655 ?
C31 Si6 O6 Si1 85.40(18) . . . 2_655 ?
O12 Si6 O6 K1 103.73(10) . . . 2_655 ?
O5 Si6 O6 K1 -14.69(11) . . . 2_655 ?
C31 Si6 O6 K1 -132.83(11) . . . 2_655 ?
O1 Si1 O7 Cu2 -91.84(18) . . . . ?
O6 Si1 O7 Cu2 27.5(2) 2_655 . . . ?
C1 Si1 O7 Cu2 148.33(16) . . . . ?
O1 Si1 O7 K2 25.21(14) . . . . ?
O6 Si1 O7 K2 144.53(10) 2_655 . . . ?
C1 Si1 O7 K2 -94.62(13) . . . . ?
O1 Si2 O8 Cu1 -97.1(2) . . . . ?
O2 Si2 O8 Cu1 22.6(2) . . . . ?
C7 Si2 O8 Cu1 144.77(18) . . . . ?
O1 Si2 O8 K1 35.92(15) . . . . ?
O2 Si2 O8 K1 155.60(10) . . . . ?
C7 Si2 O8 K1 -82.24(15) . . . . ?
O2 Si3 O9 Cu1 35.7(2) . . . . ?
O3 Si3 O9 Cu1 150.82(15) . . . . ?
C13 Si3 O9 Cu1 -86.82(18) . . . . ?
O2 Si3 O9 Cu1 -153.02(14) . . . 2_655 ?
O3 Si3 O9 Cu1 -37.92(19) . . . 2_655 ?
C13 Si3 O9 Cu1 84.45(18) . . . 2_655 ?
O4 Si4 O10 Cu1 98.83(19) . . . 2_655 ?
O3 Si4 O10 Cu1 -21.9(2) . . . 2_655 ?
C19 Si4 O10 Cu1 -142.95(17) . . . 2_655 ?
O4 Si4 O10 K1 -29.47(15) . . . 2_655 ?
O3 Si4 O10 K1 -150.17(10) . . . 2_655 ?
C19 Si4 O10 K1 88.75(14) . . . 2_655 ?
O4 Si5 O11 Cu2 105.04(19) . . . . ?
O5 Si5 O11 Cu2 -14.8(2) . . . . ?
C25 Si5 O11 Cu2 -135.35(18) . . . . ?
O4 Si5 O11 K2 -32.53(15) . . . . ?
O5 Si5 O11 K2 -152.37(10) . . . . ?
C25 Si5 O11 K2 87.08(14) . . . . ?
O6 Si6 O12 Cu2 35.87(19) . . . 2_655 ?
O5 Si6 O12 Cu2 150.82(14) . . . 2_655 ?
C31 Si6 O12 Cu2 -85.86(18) . . . 2_655 ?
O6 Si6 O12 Cu2 -149.56(15) . . . . ?
O5 Si6 O12 Cu2 -34.6(2) . . . . ?
C31 Si6 O12 Cu2 88.70(18) . . . . ?
O7 Si1 C1 C2 -7.8(3) . . . . ?
O1 Si1 C1 C2 -131.9(3) . . . . ?
O6 Si1 C1 C2 115.4(3) 2_655 . . . ?
O7 Si1 C1 C6 173.0(3) . . . . ?
O1 Si1 C1 C6 48.9(3) . . . . ?
O6 Si1 C1 C6 -63.8(3) 2_655 . . . ?
C6 C1 C2 C3 1.6(5) . . . . ?
Si1 C1 C2 C3 -177.6(3) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C4 C5 C6 C1 -0.1(6) . . . . ?
C2 C1 C6 C5 -1.2(5) . . . . ?
Si1 C1 C6 C5 178.1(3) . . . . ?
O8 Si2 C7 C12 -41.7(3) . . . . ?
O1 Si2 C7 C12 -165.7(3) . . . . ?
O2 Si2 C7 C12 81.3(3) . . . . ?
O8 Si2 C7 C8 137.5(3) . . . . ?
O1 Si2 C7 C8 13.5(3) . . . . ?
O2 Si2 C7 C8 -99.5(3) . . . . ?
C12 C7 C8 C9 -0.1(5) . . . . ?
Si2 C7 C8 C9 -179.4(3) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C8 C9 C10 C11 -0.3(7) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C10 C11 C12 C7 0.4(6) . . . . ?
C8 C7 C12 C11 -0.3(5) . . . . ?
Si2 C7 C12 C11 178.9(3) . . . . ?
O9 Si3 C13 C18 -136.1(2) . . . . ?
O2 Si3 C13 C18 101.0(3) . . . . ?
O3 Si3 C13 C18 -13.0(3) . . . . ?
O9 Si3 C13 C14 46.4(3) . . . . ?
O2 Si3 C13 C14 -76.5(3) . . . . ?
O3 Si3 C13 C14 169.5(2) . . . . ?
C18 C13 C14 C15 -0.7(5) . . . . ?
Si3 C13 C14 C15 177.0(3) . . . . ?
C13 C14 C15 C16 0.1(5) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C15 C16 C17 C18 -0.3(5) . . . . ?
C16 C17 C18 C13 -0.3(5) . . . . ?
C14 C13 C18 C17 0.8(5) . . . . ?
Si3 C13 C18 C17 -176.8(3) . . . . ?
O10 Si4 C19 C24 1.4(3) . . . . ?
O4 Si4 C19 C24 124.9(3) . . . . ?
O3 Si4 C19 C24 -122.0(3) . . . . ?
O10 Si4 C19 C20 -177.1(2) . . . . ?
O4 Si4 C19 C20 -53.6(3) . . . . ?
O3 Si4 C19 C20 59.5(3) . . . . ?
C24 C19 C20 C21 0.8(5) . . . . ?
Si4 C19 C20 C21 179.4(3) . . . . ?
C19 C20 C21 C22 -0.9(5) . . . . ?
C20 C21 C22 C23 0.0(6) . . . . ?
C21 C22 C23 C24 0.9(6) . . . . ?
C20 C19 C24 C23 0.1(5) . . . . ?
Si4 C19 C24 C23 -178.4(3) . . . . ?
C22 C23 C24 C19 -1.0(6) . . . . ?
O11 Si5 C25 C26 -126.3(3) . . . . ?
O4 Si5 C25 C26 -1.8(3) . . . . ?
O5 Si5 C25 C26 111.4(3) . . . . ?
O11 Si5 C25 C30 51.1(3) . . . . ?
O4 Si5 C25 C30 175.6(3) . . . . ?
O5 Si5 C25 C30 -71.1(3) . . . . ?
C30 C25 C26 C27 0.3(6) . . . . ?
Si5 C25 C26 C27 177.7(3) . . . . ?
C25 C26 C27 C28 -1.0(7) . . . . ?
C26 C27 C28 C29 1.0(7) . . . . ?
C27 C28 C29 C30 -0.3(6) . . . . ?
C28 C29 C30 C25 -0.4(6) . . . . ?
C26 C25 C30 C29 0.4(5) . . . . ?
Si5 C25 C30 C29 -177.2(3) . . . . ?
O12 Si6 C31 C32 142.0(2) . . . . ?
O6 Si6 C31 C32 19.1(3) . . . . ?
O5 Si6 C31 C32 -95.0(3) . . . . ?
O12 Si6 C31 C36 -39.1(3) . . . . ?
O6 Si6 C31 C36 -162.1(2) . . . . ?
O5 Si6 C31 C36 83.8(3) . . . . ?
C36 C31 C32 C33 0.5(5) . . . . ?
Si6 C31 C32 C33 179.4(3) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C32 C33 C34 C35 0.1(5) . . . . ?
C33 C34 C35 C36 0.2(5) . . . . ?
C34 C35 C36 C31 0.0(5) . . . . ?
C32 C31 C36 C35 -0.3(4) . . . . ?
Si6 C31 C36 C35 -179.2(2) . . . . ?
K1 O13 C37 C38 13.3(6) . . . . ?
K1 O13 C37 C39 -166.6(3) . . . . ?
K1 O14 C40 C42 10.1(6) . . . . ?
K1 O14 C40 C41 -169.2(3) . . . . ?
K2 O15 C43 C45 121.4(14) . . . . ?
K2 O15 C43 C44 -59.9(16) . . . . ?
K2 O16 C46 C47 -117.1(4) . . . . ?
K2 O16 C46 C48 62.8(5) . . . . ?

_refine_diff_density_max         1.442
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.134

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PLAT230_12                  
;
PROBLEM: Hirshfeld Test Diff for    C43      --C44      .        9.0 s.u.  
RESPONSE: Apparently, the coordinated acetone molecule is slightly 
disordered, however, it is impossible to split its positions correctly
in the frame of the experiment performed.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_16
_database_code_depnum_ccdc_archive 'CCDC 2355337'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H21 Cs Cu O7 Si3'
_chemical_formula_sum            'C20 H21 Cs Cu O7 Si3'
_chemical_formula_weight         654.10

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'
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'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   26.0490(3)
_cell_length_b                   26.0490(3)
_cell_length_c                   15.7340(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10676.3(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17377
_cell_measurement_theta_min      2.169
_cell_measurement_theta_max      33.836

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_F_000             5168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.332
_shelx_estimated_absorpt_T_min   0.522
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_T_max  1.000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38481
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.175
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             6311
_reflns_number_gt                5462
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6311
_refine_ls_number_parameters     211
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1828
_refine_ls_R_factor_gt           0.1720
_refine_ls_wR_factor_ref         0.3543
_refine_ls_wR_factor_gt          0.3497
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Cs1 Cs 0.29803(4) 0.29435(5) 0.34311(11) 0.0531(4) Uani 1 1 d . . . . .
Cu1 Cu 0.44262(7) 0.26245(7) 0.26840(16) 0.0330(5) Uani 1 1 d . . . . .
Si1 Si 0.37021(17) 0.16321(17) 0.2751(5) 0.0452(15) Uani 1 1 d . . . . .
Si2 Si 0.36766(18) 0.16801(18) 0.4661(5) 0.0478(16) Uani 1 1 d . . . . .
Si3 Si 0.39761(18) 0.27095(18) 0.5182(4) 0.0478(15) Uani 1 1 d D . . . .
O1 O 0.3481(5) 0.1552(5) 0.3685(12) 0.057(5) Uani 1 1 d . . . . .
O2 O 0.3566(4) 0.2296(4) 0.4805(11) 0.047(4) Uani 1 1 d . . . . .
O3 O 0.3780(5) 0.3273(5) 0.4844(13) 0.061(5) Uani 1 1 d . . . . .
O4 O 0.3820(4) 0.2216(4) 0.2527(8) 0.032(3) Uani 1 1 d . . . . .
O5 O 0.4255(4) 0.1541(5) 0.4812(13) 0.061(5) Uani 1 1 d . . . . .
O6 O 0.4531(4) 0.2603(4) 0.4810(9) 0.033(3) Uani 1 1 d . . . . .
C1 C 0.3235(3) 0.1307(3) 0.2013(13) 0.108(6) Uani 1 1 d D . . . .
C2 C 0.2827(5) 0.1014(5) 0.2323(12) 0.108(6) Uani 1 1 d D . . . .
H2 H 0.2780 0.0975 0.2918 0.129 Uiso 1 1 calc R U . . .
C3 C 0.2488(5) 0.0778(5) 0.1758(14) 0.108(6) Uani 1 1 d D . . . .
H3 H 0.2211 0.0579 0.1969 0.129 Uiso 1 1 calc R U . . .
C4 C 0.2557(5) 0.0835(5) 0.0883(13) 0.108(6) Uani 1 1 d D . . . .
H4 H 0.2326 0.0674 0.0499 0.129 Uiso 1 1 calc R U . . .
C5 C 0.2965(7) 0.1127(7) 0.0573(12) 0.108(6) Uani 1 1 d D . . . .
H5 H 0.3012 0.1166 -0.0022 0.129 Uiso 1 1 calc R U . . .
C6 C 0.3304(5) 0.1363(5) 0.1138(13) 0.108(6) Uani 1 1 d D . . . .
H6 H 0.3581 0.1562 0.0927 0.129 Uiso 1 1 calc R U . . .
C7 C 0.3241(7) 0.1306(3) 0.5369(6) 0.167(10) Uani 1 1 d D . . . .
C8 C 0.3446(6) 0.0953(6) 0.5944(12) 0.167(10) Uani 1 1 d D . . . .
H8 H 0.3806 0.0903 0.5975 0.201 Uiso 1 1 calc R U . . .
C9 C 0.3120(8) 0.0673(7) 0.6474(12) 0.167(10) Uani 1 1 d D . . . .
H9 H 0.3259 0.0432 0.6866 0.201 Uiso 1 1 calc R U . . .
C10 C 0.2590(7) 0.0746(6) 0.6429(12) 0.167(10) Uani 1 1 d D . . . .
H10 H 0.2368 0.0555 0.6790 0.201 Uiso 1 1 calc R U . . .
C11 C 0.2386(6) 0.1099(8) 0.5854(16) 0.167(10) Uani 1 1 d D . . . .
H11 H 0.2025 0.1148 0.5824 0.201 Uiso 1 1 calc R U . . .
C12 C 0.2711(7) 0.1379(7) 0.5324(13) 0.167(10) Uani 1 1 d D . . . .
H12 H 0.2572 0.1619 0.4933 0.201 Uiso 1 1 calc R U . . .
C13 C 0.3921(12) 0.2767(3) 0.6363(5) 0.182(15) Uani 0.5 1 d D . P A 1
C14 C 0.4397(10) 0.2690(8) 0.6749(16) 0.182(15) Uani 0.5 1 d D . P A 1
H14 H 0.4691 0.2619 0.6411 0.219 Uiso 0.5 1 calc R U P A 1
C15 C 0.4442(12) 0.2716(10) 0.7631(17) 0.182(15) Uani 0.5 1 d D . P A 1
H15 H 0.4766 0.2663 0.7894 0.219 Uiso 0.5 1 calc R U P A 1
C16 C 0.4011(15) 0.2820(8) 0.8128(6) 0.182(15) Uani 0.5 1 d D . P A 1
H16 H 0.4041 0.2838 0.8729 0.219 Uiso 0.5 1 calc R U P A 1
C17 C 0.3535(12) 0.2898(9) 0.7743(12) 0.182(15) Uani 0.5 1 d D . P A 1
H17 H 0.3241 0.2969 0.8081 0.219 Uiso 0.5 1 calc R U P A 1
C18 C 0.3490(10) 0.2872(8) 0.6860(13) 0.182(15) Uani 0.5 1 d D . P A 1
H18 H 0.3166 0.2925 0.6597 0.219 Uiso 0.5 1 calc R U P A 1
C13A C 0.4048(3) 0.2646(7) 0.6360(5) 0.182(15) Uani 0.5 1 d D . P A 2
C14A C 0.3854(8) 0.2187(7) 0.6683(13) 0.182(15) Uani 0.5 1 d D . P A 2
H14A H 0.3702 0.1942 0.6311 0.219 Uiso 0.5 1 calc R U P A 2
C15A C 0.3881(10) 0.2086(10) 0.7553(14) 0.182(15) Uani 0.5 1 d D . P A 2
H15A H 0.3748 0.1773 0.7773 0.219 Uiso 0.5 1 calc R U P A 2
C16A C 0.4103(9) 0.2444(13) 0.8100(7) 0.182(15) Uani 0.5 1 d D . P A 2
H16A H 0.4122 0.2376 0.8692 0.219 Uiso 0.5 1 calc R U P A 2
C17A C 0.4298(10) 0.2903(11) 0.7777(10) 0.182(15) Uani 0.5 1 d D . P A 2
H17A H 0.4449 0.3148 0.8149 0.219 Uiso 0.5 1 calc R U P A 2
C18A C 0.4271(9) 0.3004(8) 0.6907(11) 0.182(15) Uani 0.5 1 d D . P A 2
H18A H 0.4403 0.3317 0.6687 0.219 Uiso 0.5 1 calc R U P A 2
O7 O 0.3062(9) 0.2648(9) 0.1486(12) 0.103(6) Uani 1 1 d D . . . .
H7O H 0.3343 0.2477 0.1663 0.155 Uiso 1 1 d R U . B .
C19 C 0.3278(15) 0.2808(18) 0.0693(14) 0.103(6) Uani 0.75 1 d D . P B 1
H19A H 0.3642 0.2699 0.0662 0.124 Uiso 0.75 1 calc R U P B 1
H19B H 0.3267 0.3187 0.0652 0.124 Uiso 0.75 1 calc R U P B 1
C20 C 0.2981(17) 0.2573(18) -0.0042(13) 0.103(6) Uani 0.75 1 d D . P B 1
H20A H 0.2943 0.2828 -0.0496 0.155 Uiso 0.75 1 calc R U P B 1
H20B H 0.2640 0.2466 0.0157 0.155 Uiso 0.75 1 calc R U P B 1
H20C H 0.3167 0.2274 -0.0260 0.155 Uiso 0.75 1 calc R U P B 1
C19A C 0.318(3) 0.3133(14) 0.111(5) 0.103(6) Uani 0.25 1 d D . P B 2
H19C H 0.3304 0.3373 0.1549 0.124 Uiso 0.25 1 calc R U P B 2
H19D H 0.2865 0.3281 0.0853 0.124 Uiso 0.25 1 calc R U P B 2
C20A C 0.359(3) 0.307(4) 0.042(4) 0.103(6) Uani 0.25 1 d D . P B 2
H20D H 0.3569 0.2720 0.0191 0.155 Uiso 0.25 1 calc R U P B 2
H20E H 0.3927 0.3125 0.0673 0.155 Uiso 0.25 1 calc R U P B 2
H20F H 0.3528 0.3318 -0.0031 0.155 Uiso 0.25 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cs1 O5 3.102(15) 11_666 ?
Cs1 O7 3.12(2) 13 ?
Cs1 O2 3.137(15) . ?
Cs1 O7 3.16(2) . ?
Cs1 O3 3.165(17) . ?
Cs1 O4 3.224(11) . ?
Cs1 C3 3.560(16) 13 ?
Cs1 C2 3.634(15) 13 ?
Cs1 C4 3.641(13) 13 ?
Cs1 C1 3.785(7) 13 ?
Cs1 C5 3.792(18) 13 ?
Cu1 O5 1.903(12) 11_666 ?
Cu1 O4 1.920(11) . ?
Cu1 O6 1.973(10) 16_656 ?
Cu1 O6 1.979(10) 11_666 ?
Cu1 Cu1 3.059(4) 6_554 ?
Si1 O4 1.592(12) . ?
Si1 O1 1.593(19) . ?
Si1 O3 1.653(13) 16_656 ?
Si1 C1 1.884(13) . ?
Si2 O5 1.566(12) . ?
Si2 O2 1.647(13) . ?
Si2 O1 1.65(2) . ?
Si2 C7 1.866(13) . ?
Si3 O6 1.583(12) . ?
Si3 O2 1.628(13) . ?
Si3 O3 1.643(14) . ?
Si3 C13 1.870(13) . ?
Si3 C13A 1.870(13) . ?
C1 C6 1.395(3) . ?
C1 C2 1.395(3) . ?
C2 C3 1.395(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.395(3) . ?
C7 C8 1.395(3) . ?
C8 C9 1.396(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.395(3) . ?
C13 C18 1.395(3) . ?
C14 C15 1.395(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C13A C14A 1.396(3) . ?
C13A C18A 1.396(3) . ?
C14A C15A 1.395(3) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.395(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.396(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.395(3) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
O7 C19A 1.430(3) . ?
O7 C19 1.430(3) . ?
O7 Cs1 3.12(2) 13 ?
O7 H7O 0.8999 . ?
C19 C20 1.520(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 Cs1 3.81(4) 13 ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19A C20A 1.520(3) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?

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
O5 Cs1 O7 156.2(5) 11_666 13 ?
O5 Cs1 O2 87.9(4) 11_666 . ?
O7 Cs1 O2 97.4(5) 13 . ?
O5 Cs1 O7 68.7(5) 11_666 . ?
O7 Cs1 O7 88.8(5) 13 . ?
O2 Cs1 O7 120.2(5) . . ?
O5 Cs1 O3 67.0(4) 11_666 . ?
O7 Cs1 O3 132.5(5) 13 . ?
O2 Cs1 O3 48.8(3) . . ?
O7 Cs1 O3 134.5(5) . . ?
O5 Cs1 O4 51.6(3) 11_666 . ?
O7 Cs1 O4 108.6(5) 13 . ?
O2 Cs1 O4 70.0(4) . . ?
O7 Cs1 O4 52.0(5) . . ?
O3 Cs1 O4 91.3(3) . . ?
O5 Cs1 C3 92.1(3) 11_666 13 ?
O7 Cs1 C3 99.6(5) 13 13 ?
O2 Cs1 C3 136.6(4) . 13 ?
O7 Cs1 C3 99.8(6) . 13 ?
O3 Cs1 C3 91.7(4) . 13 ?
O4 Cs1 C3 138.2(4) . 13 ?
O5 Cs1 C2 101.7(3) 11_666 13 ?
O7 Cs1 C2 83.1(5) 13 13 ?
O2 Cs1 C2 155.2(4) . 13 ?
O7 Cs1 C2 84.6(5) . 13 ?
O3 Cs1 C2 114.0(3) . 13 ?
O4 Cs1 C2 133.5(4) . 13 ?
C3 Cs1 C2 22.34(11) 13 13 ?
O5 Cs1 C4 103.4(4) 11_666 13 ?
O7 Cs1 C4 94.8(5) 13 13 ?
O2 Cs1 C4 116.9(4) . 13 ?
O7 Cs1 C4 121.7(6) . 13 ?
O3 Cs1 C4 78.9(3) . 13 ?
O4 Cs1 C4 154.9(4) . 13 ?
C3 Cs1 C4 22.31(9) 13 13 ?
C2 Cs1 C4 38.81(13) 13 13 ?
O5 Cs1 C1 123.0(4) 11_666 13 ?
O7 Cs1 C1 62.3(5) 13 13 ?
O2 Cs1 C1 144.2(4) . 13 ?
O7 Cs1 C1 90.2(5) . 13 ?
O3 Cs1 C1 122.7(3) . 13 ?
O4 Cs1 C1 142.1(4) . 13 ?
C3 Cs1 C1 38.27(11) 13 13 ?
C2 Cs1 C1 21.56(6) 13 13 ?
C4 Cs1 C1 44.10(12) 13 13 ?
O5 Cs1 C5 124.9(3) 11_666 13 ?
O7 Cs1 C5 74.5(5) 13 13 ?
O2 Cs1 C5 112.0(4) . 13 ?
O7 Cs1 C5 126.8(5) . 13 ?
O3 Cs1 C5 87.9(4) . 13 ?
O4 Cs1 C5 176.3(3) . 13 ?
C3 Cs1 C5 38.22(13) 13 13 ?
C2 Cs1 C5 44.09(12) 13 13 ?
C4 Cs1 C5 21.52(10) 13 13 ?
C1 Cs1 C5 37.21(11) 13 13 ?
O5 Cu1 O4 92.2(5) 11_666 . ?
O5 Cu1 O6 173.4(5) 11_666 16_656 ?
O4 Cu1 O6 94.5(4) . 16_656 ?
O5 Cu1 O6 94.8(5) 11_666 11_666 ?
O4 Cu1 O6 170.0(5) . 11_666 ?
O6 Cu1 O6 78.6(5) 16_656 11_666 ?
O4 Si1 O1 113.6(7) . . ?
O4 Si1 O3 110.6(7) . 16_656 ?
O1 Si1 O3 108.1(9) . 16_656 ?
O4 Si1 C1 114.7(7) . . ?
O1 Si1 C1 106.0(8) . . ?
O3 Si1 C1 103.2(7) 16_656 . ?
O5 Si2 O2 111.9(7) . . ?
O5 Si2 O1 113.1(10) . . ?
O2 Si2 O1 105.8(8) . . ?
O5 Si2 C7 111.9(9) . . ?
O2 Si2 C7 108.7(7) . . ?
O1 Si2 C7 105.2(6) . . ?
O6 Si3 O2 110.4(7) . . ?
O6 Si3 O3 108.7(7) . . ?
O2 Si3 O3 105.6(8) . . ?
O6 Si3 C13 116.8(11) . . ?
O2 Si3 C13 111.4(9) . . ?
O3 Si3 C13 103.0(9) . . ?
O6 Si3 C13A 105.0(6) . . ?
O2 Si3 C13A 111.6(8) . . ?
O3 Si3 C13A 115.5(9) . . ?
Si1 O1 Si2 135.9(8) . . ?
Si3 O2 Si2 125.4(8) . . ?
Si3 O2 Cs1 102.4(6) . . ?
Si2 O2 Cs1 120.9(8) . . ?
Si3 O3 Si1 126.6(8) . 11_666 ?
Si3 O3 Cs1 100.9(7) . . ?
Si1 O3 Cs1 121.7(9) 11_666 . ?
Si1 O4 Cu1 131.3(7) . . ?
Si1 O4 Cs1 109.5(6) . . ?
Cu1 O4 Cs1 100.1(4) . . ?
Si2 O5 Cu1 134.1(8) . 16_656 ?
Si2 O5 Cs1 113.1(7) . 16_656 ?
Cu1 O5 Cs1 104.8(6) 16_656 16_656 ?
Si3 O6 Cu1 127.2(7) . 11_666 ?
Si3 O6 Cu1 124.6(6) . 16_656 ?
Cu1 O6 Cu1 101.4(5) 11_666 16_656 ?
C6 C1 C2 120.0(2) . . ?
C6 C1 Si1 118.5(10) . . ?
C2 C1 Si1 121.5(10) . . ?
C6 C1 Cs1 82.6(6) . 13 ?
C2 C1 Cs1 73.1(5) . 13 ?
Si1 C1 Cs1 114.9(3) . 13 ?
C3 C2 C1 120.0(2) . . ?
C3 C2 Cs1 75.8(3) . 13 ?
C1 C2 Cs1 85.3(5) . 13 ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
Cs1 C2 H2 109.0 13 . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 Cs1 82.1(6) . 13 ?
C2 C3 Cs1 81.8(3) . 13 ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
Cs1 C3 H3 106.2 13 . ?
C5 C4 C3 120.0(2) . . ?
C5 C4 Cs1 85.3(5) . 13 ?
C3 C4 Cs1 75.6(6) . 13 ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
Cs1 C4 H4 109.3 13 . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 Cs1 73.2(5) . 13 ?
C6 C5 Cs1 82.3(2) . 13 ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
Cs1 C5 H5 115.0 13 . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 Cs1 76.7(3) . 13 ?
C1 C6 Cs1 76.4(5) . 13 ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
Cs1 C6 H6 117.7 13 . ?
C12 C7 C8 120.0(2) . . ?
C12 C7 Si2 120.0(10) . . ?
C8 C7 Si2 120.0(10) . . ?
C9 C8 C7 120.0(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.0(2) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C18 120.0(2) . . ?
C14 C13 Si3 110.7(18) . . ?
C18 C13 Si3 129.3(18) . . ?
C13 C14 C15 120.0(2) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
C14A C13A C18A 120.0(2) . . ?
C14A C13A Si3 113.6(12) . . ?
C18A C13A Si3 126.4(12) . . ?
C15A C14A C13A 120.0(2) . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0(2) . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A C17A 120.0(2) . . ?
C15A C16A H16A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C18A C17A C16A 120.0(2) . . ?
C18A C17A H17A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C17A C18A C13A 120.0(2) . . ?
C17A C18A H18A 120.0 . . ?
C13A C18A H18A 120.0 . . ?
C19A O7 Cs1 130(4) . 13 ?
C19 O7 Cs1 121.5(13) . 13 ?
C19A O7 Cs1 102(4) . . ?
C19 O7 Cs1 143.0(16) . . ?
Cs1 O7 Cs1 91.2(5) 13 . ?
C19A O7 H7O 113.0 . . ?
C19 O7 H7O 95.3 . . ?
Cs1 O7 H7O 116.8 13 . ?
Cs1 O7 H7O 82.8 . . ?
O7 C19 C20 110.2(3) . . ?
O7 C19 H19A 109.6 . . ?
C20 C19 H19A 109.6 . . ?
O7 C19 H19B 109.6 . . ?
C20 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 C19A C20A 110.2(3) . . ?
O7 C19A H19C 109.6 . . ?
C20A C19A H19C 109.6 . . ?
Cs1 C19A H19C 55.9 . . ?
O7 C19A H19D 109.6 . . ?
C20A C19A H19D 109.6 . . ?
Cs1 C19A H19D 109.5 . . ?
H19C C19A H19D 108.1 . . ?
C19A C20A H20D 109.5 . . ?
C19A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C19A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?

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
O4 Si1 O1 Si2 -58.3(14) . . . . ?
O3 Si1 O1 Si2 64.8(14) 16_656 . . . ?
C1 Si1 O1 Si2 174.8(10) . . . . ?
O5 Si2 O1 Si1 -44.2(15) . . . . ?
O2 Si2 O1 Si1 78.6(13) . . . . ?
C7 Si2 O1 Si1 -166.5(12) . . . . ?
O6 Si3 O2 Si2 40.1(15) . . . . ?
O3 Si3 O2 Si2 157.5(12) . . . . ?
C13 Si3 O2 Si2 -91.4(14) . . . . ?
C13A Si3 O2 Si2 -76.2(13) . . . . ?
O6 Si3 O2 Cs1 -103.2(6) . . . . ?
O3 Si3 O2 Cs1 14.2(9) . . . . ?
C13 Si3 O2 Cs1 125.4(9) . . . . ?
C13A Si3 O2 Cs1 140.5(5) . . . . ?
O5 Si2 O2 Si3 -7.8(16) . . . . ?
O1 Si2 O2 Si3 -131.3(12) . . . . ?
C7 Si2 O2 Si3 116.2(11) . . . . ?
O5 Si2 O2 Cs1 129.3(9) . . . . ?
O1 Si2 O2 Cs1 5.8(8) . . . . ?
C7 Si2 O2 Cs1 -106.6(8) . . . . ?
O6 Si3 O3 Si1 -39.6(17) . . . 11_666 ?
O2 Si3 O3 Si1 -158.1(14) . . . 11_666 ?
C13 Si3 O3 Si1 85.0(16) . . . 11_666 ?
C13A Si3 O3 Si1 78.1(15) . . . 11_666 ?
O6 Si3 O3 Cs1 104.5(6) . . . . ?
O2 Si3 O3 Cs1 -14.0(8) . . . . ?
C13 Si3 O3 Cs1 -131.0(10) . . . . ?
C13A Si3 O3 Cs1 -137.8(6) . . . . ?
O1 Si1 O4 Cu1 89.1(11) . . . . ?
O3 Si1 O4 Cu1 -32.6(14) 16_656 . . . ?
C1 Si1 O4 Cu1 -148.8(9) . . . . ?
O1 Si1 O4 Cs1 -34.9(8) . . . . ?
O3 Si1 O4 Cs1 -156.6(8) 16_656 . . . ?
C1 Si1 O4 Cs1 87.2(7) . . . . ?
O2 Si2 O5 Cu1 -21(2) . . . 16_656 ?
O1 Si2 O5 Cu1 98.7(17) . . . 16_656 ?
C7 Si2 O5 Cu1 -142.8(14) . . . 16_656 ?
O2 Si2 O5 Cs1 -163.6(8) . . . 16_656 ?
O1 Si2 O5 Cs1 -44.3(10) . . . 16_656 ?
C7 Si2 O5 Cs1 74.2(9) . . . 16_656 ?
O2 Si3 O6 Cu1 163.5(9) . . . 11_666 ?
O3 Si3 O6 Cu1 48.1(13) . . . 11_666 ?
C13 Si3 O6 Cu1 -67.9(10) . . . 11_666 ?
C13A Si3 O6 Cu1 -76.1(11) . . . 11_666 ?
O2 Si3 O6 Cu1 -50.7(12) . . . 16_656 ?
O3 Si3 O6 Cu1 -166.1(9) . . . 16_656 ?
C13 Si3 O6 Cu1 77.9(9) . . . 16_656 ?
C13A Si3 O6 Cu1 69.7(10) . . . 16_656 ?
O4 Si1 C1 C6 47.1(9) . . . . ?
O1 Si1 C1 C6 173.2(8) . . . . ?
O4 Si1 C1 C2 -132.9(9) . . . . ?
O1 Si1 C1 C2 -6.8(8) . . . . ?
O5 Si2 C7 C12 180.0(12) . . . . ?
O2 Si2 C7 C12 56.0(11) . . . . ?
O1 Si2 C7 C12 -56.9(10) . . . . ?
O2 Si2 C7 C8 -124.0(11) . . . . ?
O1 Si2 C7 C8 123.1(10) . . . . ?
O6 Si3 C13 C14 -1.8(10) . . . . ?
O2 Si3 C13 C14 126.4(11) . . . . ?
O3 Si3 C13 C14 -120.8(10) . . . . ?
O6 Si3 C13 C18 178.2(10) . . . . ?
O2 Si3 C13 C18 -53.6(11) . . . . ?
O3 Si3 C13 C18 59.2(10) . . . . ?
O6 Si3 C13A C14A -103.9(11) . . . . ?
O2 Si3 C13A C14A 15.7(12) . . . . ?
O3 Si3 C13A C14A 136.3(12) . . . . ?
O6 Si3 C13A C18A 76.1(11) . . . . ?
O2 Si3 C13A C18A -164.3(12) . . . . ?
O3 Si3 C13A C18A -43.7(12) . . . . ?
Cs1 Si3 C13A C18A -107.4(13) . . . . ?

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
O7 H7O O4 0.90 1.96 2.80(3) 154 .

_refine_diff_density_max         2.170
_refine_diff_density_min         -2.817
_refine_diff_density_rms         0.309

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PLAT082_16                  
;
PROBLEM: High R1 Value ..................................       0.17 Report
RESPONSE: The quality of the single-crystal was quite low.
;
_vrf_PLAT242_16                  
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Si3 Check 
RESPONSE: It is due to the disorder of the phenyl substituent.
;
_vrf_PLAT342_16                  
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02558 Ang.  
RESPONSE: The quality of the single-crystal was quite low.
;
_vrf_PLAT601_16                  
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        135 Ang**3
RESPONSE: This is the intrinsic feature of the crystal structure.
;
_vrf_PLAT971_16                  
;
PROBLEM: Check Calcd Resid. Dens.  0.09Ang From C7              2.57 eA-3  
RESPONSE: There are the relatively high positive electron density residues 
due to the significant absorption effects, which can not be corrected 
completely.
;
_vrf_PLAT972_16                  
;
PROBLEM: Check Calcd Resid. Dens.  1.94Ang From C17            -3.46 eA-3  
RESPONSE: There are the relatively high negative electron density residues 
due to the significant absorption effects, which can not be corrected 
completely.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_13a
_database_code_depnum_ccdc_archive 'CCDC 2355334'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H84 Cu4 O28 Rb4 Si12'
_chemical_formula_sum            'C80 H84 Cu4 O28 Rb4 Si12'
_chemical_formula_weight         2426.64

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'
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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   35.912(2)
_cell_length_b                   14.9169(7)
_cell_length_c                   25.5340(17)
_cell_angle_alpha                90
_cell_angle_beta                 135.1920(10)
_cell_angle_gamma                90
_cell_volume                     9639.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6012
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.0

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             4880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.101
_shelx_estimated_absorpt_T_min   0.637
_shelx_estimated_absorpt_T_max   0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_process_details   
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10. 
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57156
_diffrn_reflns_av_unetI/netI     0.0956
_diffrn_reflns_av_R_equivalents  0.1122
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.731
_diffrn_reflns_theta_max         27.702
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             10989
_reflns_number_gt                6601
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2018)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.01P)²+600P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00011(1)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         10989
_refine_ls_number_parameters     401
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1749
_refine_ls_R_factor_gt           0.1100
_refine_ls_wR_factor_ref         0.2458
_refine_ls_wR_factor_gt          0.2105
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Rb1 Rb 0.54422(5) 0.40022(8) 0.59314(6) 0.0369(3) Uani 1 1 d . . . . .
Rb2 Rb 0.69829(6) 0.34308(12) 0.99213(8) 0.0620(5) Uani 1 1 d . . . . .
Cu1 Cu 0.51348(5) 0.47538(9) 0.70418(7) 0.0277(3) Uani 1 1 d . . . . .
Cu2 Cu 0.44141(6) 0.27086(9) 0.67791(8) 0.0323(3) Uani 1 1 d . . . . .
Si1 Si 0.39599(12) 0.5148(2) 0.62374(17) 0.0299(6) Uani 1 1 d . . . . .
Si2 Si 0.41188(12) 0.4786(2) 0.52747(17) 0.0309(7) Uani 1 1 d . . . . .
Si3 Si 0.41675(13) 0.2807(2) 0.52777(18) 0.0345(7) Uani 1 1 d . . . . .
Si4 Si 0.52214(14) 0.2298(2) 0.66713(19) 0.0348(7) Uani 1 1 d . . . . .
Si5 Si 0.63302(14) 0.2665(2) 0.79359(19) 0.0355(7) Uani 1 1 d . . . . .
Si6 Si 0.63739(12) 0.4645(2) 0.80267(18) 0.0323(7) Uani 1 1 d . . . . .
O1 O 0.3760(3) 0.4855(5) 0.5457(4) 0.0359(18) Uani 1 1 d . . . . .
O2 O 0.4006(3) 0.3812(5) 0.4901(4) 0.0364(18) Uani 1 1 d . . . . .
O3 O 0.4804(3) 0.2707(5) 0.5823(4) 0.0336(17) Uani 1 1 d . . . . .
O4 O 0.5799(3) 0.2593(5) 0.7040(4) 0.0363(18) Uani 1 1 d . . . . .
O5 O 0.6588(3) 0.3652(6) 0.8073(5) 0.0387(19) Uani 1 1 d . . . . .
O6 O 0.5774(3) 0.4799(5) 0.7286(4) 0.0307(16) Uani 1 1 d . . . . .
O7 O 0.4530(3) 0.4720(5) 0.6924(4) 0.0314(16) Uani 1 1 d . . . . .
O8 O 0.4720(3) 0.4956(5) 0.6011(4) 0.0309(17) Uani 1 1 d . . . . .
O9 O 0.4029(3) 0.2659(5) 0.5748(4) 0.0356(18) Uani 1 1 d . . . . .
O10 O 0.5108(3) 0.2725(5) 0.7133(4) 0.0361(18) Uani 1 1 d . . . . .
O11 O 0.6199(3) 0.2512(5) 0.8414(4) 0.0375(19) Uani 1 1 d . . . . .
O12 O 0.6463(3) 0.4743(6) 0.8761(4) 0.0350(18) Uani 1 1 d . . . . .
O13 O 0.5194(3) 0.5859(5) 0.5626(4) 0.043(2) Uani 1 1 d D . . . .
H13 H 0.4958 0.6006 0.5645 0.065 Uiso 1 1 d R U . B .
O14 O 0.7942(5) 0.3351(7) 1.0245(7) 0.042(3) Uani 0.75 1 d D . P A 1
H14A H 0.8213 0.3499 1.0727 0.063 Uiso 0.75 1 d R U P A 1
O14' O 0.7701(12) 0.363(2) 0.992(2) 0.042(3) Uani 0.25 1 d D . P A 2
H14B H 0.7553 0.3502 0.9461 0.063 Uiso 0.25 1 d R U P A 2
C1 C 0.3944(6) 0.6383(10) 0.6271(9) 0.0576(15) Uani 1 1 d . . . . .
C2 C 0.4316(6) 0.6858(9) 0.6943(9) 0.0576(15) Uani 1 1 d . . . . .
H2 H 0.4615 0.6555 0.7380 0.069 Uiso 1 1 calc R U . . .
C3 C 0.4248(6) 0.7775(10) 0.6972(9) 0.0576(15) Uani 1 1 d . . . . .
H3 H 0.4491 0.8089 0.7431 0.069 Uiso 1 1 calc R U . . .
C4 C 0.3829(6) 0.8216(10) 0.6331(9) 0.0576(15) Uani 1 1 d . . . . .
H4 H 0.3795 0.8843 0.6353 0.069 Uiso 1 1 calc R U . . .
C5 C 0.3450(6) 0.7779(10) 0.5649(9) 0.0576(15) Uani 1 1 d . . . . .
H5 H 0.3154 0.8086 0.5211 0.069 Uiso 1 1 calc R U . . .
C6 C 0.3531(6) 0.6855(10) 0.5648(9) 0.0576(15) Uani 1 1 d . . . . .
H6 H 0.3286 0.6542 0.5189 0.069 Uiso 1 1 calc R U . . .
C7 C 0.3874(5) 0.5689(9) 0.4579(7) 0.0441(12) Uani 1 1 d . . . . .
C8 C 0.4027(5) 0.6540(9) 0.4835(7) 0.0441(12) Uani 1 1 d . . . . .
H8 H 0.4255 0.6648 0.5352 0.053 Uiso 1 1 calc R U . . .
C9 C 0.3854(5) 0.7280(9) 0.4352(7) 0.0441(12) Uani 1 1 d . . . . .
H9 H 0.3973 0.7868 0.4553 0.053 Uiso 1 1 calc R U . . .
C10 C 0.3530(5) 0.7156(9) 0.3624(7) 0.0441(12) Uani 1 1 d . . . . .
H10 H 0.3415 0.7650 0.3303 0.053 Uiso 1 1 calc R U . . .
C11 C 0.3363(5) 0.6290(9) 0.3342(7) 0.0441(12) Uani 1 1 d . . . . .
H11 H 0.3133 0.6190 0.2824 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3533(5) 0.5560(9) 0.3817(7) 0.0441(12) Uani 1 1 d . . . . .
H12 H 0.3414 0.4973 0.3617 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3849(7) 0.1982(10) 0.4516(8) 0.0643(17) Uani 1 1 d . . . . .
C14 C 0.3486(7) 0.2185(11) 0.3768(8) 0.0643(17) Uani 1 1 d . . . . .
H14 H 0.3384 0.2792 0.3614 0.077 Uiso 1 1 calc R U . . .
C15 C 0.3264(7) 0.1514(10) 0.3226(8) 0.0643(17) Uani 1 1 d . . . . .
H15 H 0.3006 0.1675 0.2715 0.077 Uiso 1 1 calc R U . . .
C16 C 0.3410(7) 0.0652(10) 0.3418(8) 0.0643(17) Uani 1 1 d . . . . .
H16 H 0.3262 0.0199 0.3054 0.077 Uiso 1 1 calc R U . . .
C17 C 0.3770(7) 0.0456(11) 0.4141(8) 0.0643(17) Uani 1 1 d . . . . .
H17 H 0.3890 -0.0145 0.4292 0.077 Uiso 1 1 calc R U . . .
C18 C 0.3975(7) 0.1095(10) 0.4677(8) 0.0643(17) Uani 1 1 d . . . . .
H18 H 0.4215 0.0910 0.5182 0.077 Uiso 1 1 calc R U . . .
C19 C 0.5163(7) 0.1063(10) 0.6603(10) 0.0662(18) Uani 1 1 d . . . . .
C20 C 0.4868(7) 0.0581(10) 0.6670(10) 0.0662(18) Uani 1 1 d . . . . .
H20 H 0.4723 0.0885 0.6821 0.079 Uiso 1 1 calc R U . . .
C21 C 0.4777(7) -0.0338(10) 0.6523(9) 0.0662(18) Uani 1 1 d . . . . .
H21 H 0.4576 -0.0655 0.6575 0.079 Uiso 1 1 calc R U . . .
C22 C 0.4978(7) -0.0769(10) 0.6308(9) 0.0662(18) Uani 1 1 d . . . . .
H22 H 0.4903 -0.1388 0.6187 0.079 Uiso 1 1 calc R U . . .
C23 C 0.5291(7) -0.0341(10) 0.6255(9) 0.0662(18) Uani 1 1 d . . . . .
H23 H 0.5445 -0.0668 0.6129 0.079 Uiso 1 1 calc R U . . .
C24 C 0.5379(7) 0.0592(10) 0.6392(9) 0.0662(18) Uani 1 1 d . . . . .
H24 H 0.5584 0.0899 0.6342 0.079 Uiso 1 1 calc R U . . .
C25 C 0.6788(5) 0.1776(10) 0.8154(8) 0.0499(14) Uani 1 1 d . . . . .
C26 C 0.6687(6) 0.0895(9) 0.8200(7) 0.0499(14) Uani 1 1 d . . . . .
H26 H 0.6394 0.0782 0.8132 0.060 Uiso 1 1 calc R U . . .
C27 C 0.6993(5) 0.0166(10) 0.8341(7) 0.0499(14) Uani 1 1 d . . . . .
H27 H 0.6906 -0.0429 0.8357 0.060 Uiso 1 1 calc R U . . .
C28 C 0.7418(5) 0.0336(10) 0.8456(7) 0.0499(14) Uani 1 1 d . . . . .
H28 H 0.7640 -0.0146 0.8571 0.060 Uiso 1 1 calc R U . . .
C29 C 0.7533(6) 0.1189(9) 0.8408(7) 0.0499(14) Uani 1 1 d . . . . .
H29 H 0.7826 0.1296 0.8476 0.060 Uiso 1 1 calc R U . . .
C30 C 0.7211(5) 0.1910(10) 0.8256(7) 0.0499(14) Uani 1 1 d . . . . .
H30 H 0.7292 0.2502 0.8224 0.060 Uiso 1 1 calc R U . . .
C31 C 0.6815(6) 0.5469(11) 0.8151(10) 0.0632(17) Uani 1 1 d . . . . .
C32 C 0.7224(6) 0.5280(11) 0.8228(9) 0.0632(17) Uani 1 1 d . . . . .
H32 H 0.7301 0.4670 0.8227 0.076 Uiso 1 1 calc R U . . .
C33 C 0.7540(6) 0.5959(11) 0.8309(9) 0.0632(17) Uani 1 1 d . . . . .
H33 H 0.7792 0.5804 0.8298 0.076 Uiso 1 1 calc R U . . .
C34 C 0.7484(6) 0.6815(11) 0.8399(9) 0.0632(17) Uani 1 1 d . . . . .
H34 H 0.7715 0.7261 0.8493 0.076 Uiso 1 1 calc R U . . .
C35 C 0.7103(6) 0.7038(11) 0.8355(9) 0.0632(17) Uani 1 1 d . . . . .
H35 H 0.7061 0.7642 0.8424 0.076 Uiso 1 1 calc R U . . .
C36 C 0.6764(6) 0.6363(11) 0.8205(9) 0.0632(17) Uani 1 1 d . . . . .
H36 H 0.6477 0.6543 0.8136 0.076 Uiso 1 1 calc R U . . .
C37 C 0.5675(3) 0.6348(10) 0.6179(13) 0.053(3) Uani 0.8 1 d D . P B 1
H37A H 0.5842 0.6457 0.6001 0.063 Uiso 0.8 1 calc R U P B 1
H37B H 0.5922 0.5983 0.6638 0.063 Uiso 0.8 1 calc R U P B 1
C38 C 0.5579(6) 0.7243(7) 0.6357(9) 0.053(3) Uani 0.8 1 d D . P B 1
H38A H 0.5915 0.7564 0.6727 0.079 Uiso 0.8 1 calc R U P B 1
H38B H 0.5429 0.7136 0.6555 0.079 Uiso 0.8 1 calc R U P B 1
H38C H 0.5333 0.7603 0.5903 0.079 Uiso 0.8 1 calc R U P B 1
C37' C 0.5605(11) 0.650(3) 0.611(5) 0.053(3) Uani 0.2 1 d D . P B 2
H37C H 0.5830 0.6526 0.6019 0.063 Uiso 0.2 1 calc R U P B 2
H37D H 0.5830 0.6314 0.6634 0.063 Uiso 0.2 1 calc R U P B 2
C38' C 0.539(3) 0.7437(13) 0.600(4) 0.053(3) Uani 0.2 1 d D . P B 2
H38D H 0.5620 0.7889 0.6082 0.079 Uiso 0.2 1 calc R U P B 2
H38E H 0.5364 0.7532 0.6360 0.079 Uiso 0.2 1 calc R U P B 2
H38F H 0.5033 0.7491 0.5496 0.079 Uiso 0.2 1 calc R U P B 2
C39 C 0.7994(8) 0.3880(9) 0.9833(8) 0.063(4) Uani 0.75 1 d D . P A 1
H39A H 0.7641 0.3970 0.9322 0.076 Uiso 0.75 1 calc R U P A 1
H39B H 0.8215 0.3554 0.9797 0.076 Uiso 0.75 1 calc R U P A 1
C40 C 0.8243(8) 0.4791(9) 1.0192(10) 0.063(4) Uani 0.75 1 d D . P A 1
H40D H 0.8272 0.5131 0.9895 0.095 Uiso 0.75 1 calc R U P A 1
H40E H 0.8595 0.4705 1.0695 0.095 Uiso 0.75 1 calc R U P A 1
H40F H 0.8020 0.5122 1.0218 0.095 Uiso 0.75 1 calc R U P A 1
C39' C 0.7958(14) 0.4479(19) 1.013(3) 0.063(4) Uani 0.25 1 d D . P A 2
H39C H 0.7992 0.4753 1.0516 0.076 Uiso 0.25 1 calc R U P A 2
H39D H 0.7738 0.4882 0.9693 0.076 Uiso 0.25 1 calc R U P A 2
C40' C 0.8505(13) 0.439(3) 1.043(3) 0.063(4) Uani 0.25 1 d D . P A 2
H40A H 0.8681 0.4979 1.0609 0.095 Uiso 0.25 1 calc R U P A 2
H40B H 0.8469 0.4187 1.0031 0.095 Uiso 0.25 1 calc R U P A 2
H40C H 0.8715 0.3961 1.0838 0.095 Uiso 0.25 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Rb1 O13 2.844(8) . ?
Rb1 O3 2.858(7) . ?
Rb1 O13 2.861(8) 5_666 ?
Rb1 O4 2.988(8) . ?
Rb1 O6 2.991(8) . ?
Rb1 O8 3.088(7) . ?
Rb2 O14' 2.60(3) . ?
Rb2 O14 2.734(11) 7_657 ?
Rb2 O12 2.872(8) . ?
Rb2 O14 2.920(12) . ?
Rb2 O9 2.939(8) 2_656 ?
Rb2 O1 2.985(8) 2_656 ?
Rb2 O11 3.040(9) . ?
Rb2 O14' 3.20(3) 7_657 ?
Cu1 O6 1.905(7) . ?
Cu1 O8 1.918(7) . ?
Cu1 O7 1.970(7) . ?
Cu1 O7 1.980(7) 2_656 ?
Cu2 O11 1.905(8) 2_656 ?
Cu2 O9 1.918(7) . ?
Cu2 O10 1.958(8) . ?
Cu2 O10 1.974(8) 2_656 ?
Cu2 Cu2 3.046(3) 2_656 ?
Si1 O7 1.606(8) . ?
Si1 O1 1.628(8) . ?
Si1 O12 1.639(8) 2_656 ?
Si1 C1 1.847(15) . ?
Si2 O8 1.582(8) . ?
Si2 O2 1.624(8) . ?
Si2 O1 1.655(8) . ?
Si2 C7 1.878(13) . ?
Si3 O9 1.608(8) . ?
Si3 O3 1.633(8) . ?
Si3 O2 1.648(8) . ?
Si3 C13 1.856(15) . ?
Si4 O4 1.616(9) . ?
Si4 O10 1.625(8) . ?
Si4 O3 1.644(8) . ?
Si4 C19 1.848(15) . ?
Si5 O11 1.608(8) . ?
Si5 O5 1.639(9) . ?
Si5 O4 1.640(9) . ?
Si5 C25 1.865(13) . ?
Si6 O6 1.577(7) . ?
Si6 O5 1.634(8) . ?
Si6 O12 1.668(8) . ?
Si6 C31 1.847(15) . ?
O13 C37 1.429(3) . ?
O13 C37' 1.430(3) . ?
O13 H13 0.909 . ?
O14 C39 1.431(3) . ?
O14 H14A 0.9001 . ?
O14' C39' 1.429(3) . ?
O14' H14B 0.900 . ?
C1 C6 1.37(2) . ?
C1 C2 1.41(2) . ?
C2 C3 1.401(19) . ?
C2 H2 0.9500 . ?
C3 C4 1.37(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.40(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(19) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.353(19) . ?
C7 C12 1.393(18) . ?
C8 C9 1.429(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.333(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.407(17) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.37(2) . ?
C13 C14 1.38(2) . ?
C14 C15 1.409(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.34(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.33(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(19) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.39(2) . ?
C19 C24 1.41(2) . ?
C20 C21 1.40(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.34(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.38(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.42(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.361(18) . ?
C25 C26 1.39(2) . ?
C26 C27 1.400(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.360(18) . ?
C27 H27 0.9500 . ?
C28 C29 1.370(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.418(17) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.37(2) . ?
C31 C32 1.366(19) . ?
C32 C33 1.423(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.34(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.335(18) . ?
C34 H34 0.9500 . ?
C35 C36 1.408(19) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.525(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37' C38' 1.525(3) . ?
C37' H37C 0.9900 . ?
C37' H37D 0.9900 . ?
C38' H38D 0.9800 . ?
C38' H38E 1.0000 . ?
C38' H38F 0.9800 . ?
C39 C40 1.524(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40D 0.9800 . ?
C40 H40E 0.9800 . ?
C40 H40F 0.9800 . ?
C39' C40' 1.525(3) . ?
C39' H39C 0.9900 . ?
C39' H39D 0.9900 . ?
C40' H40A 0.9800 . ?
C40' H40B 0.9800 . ?
C40' H40C 0.9800 . ?

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
O13 Rb1 O3 123.9(2) . . ?
O13 Rb1 O13 76.3(2) . 5_666 ?
O3 Rb1 O13 96.9(2) . 5_666 ?
O13 Rb1 O4 141.8(2) . . ?
O3 Rb1 O4 52.5(2) . . ?
O13 Rb1 O4 138.6(2) 5_666 . ?
O13 Rb1 O6 73.8(2) . . ?
O3 Rb1 O6 90.8(2) . . ?
O13 Rb1 O6 148.1(2) 5_666 . ?
O4 Rb1 O6 68.4(2) . . ?
O13 Rb1 O8 57.0(2) . . ?
O3 Rb1 O8 70.4(2) . . ?
O13 Rb1 O8 100.2(2) 5_666 . ?
O4 Rb1 O8 94.46(19) . . ?
O6 Rb1 O8 53.51(19) . . ?
O14' Rb2 O12 80.8(8) . . ?
O14 Rb2 O12 124.4(3) 7_657 . ?
O14 Rb2 O14 77.2(3) 7_657 . ?
O12 Rb2 O14 95.3(3) . . ?
O14' Rb2 O9 149.6(8) . 2_656 ?
O14 Rb2 O9 75.3(3) 7_657 2_656 ?
O12 Rb2 O9 92.1(2) . 2_656 ?
O14 Rb2 O9 150.7(3) . 2_656 ?
O14' Rb2 O1 125.3(8) . 2_656 ?
O14 Rb2 O1 143.6(3) 7_657 2_656 ?
O12 Rb2 O1 53.4(2) . 2_656 ?
O14 Rb2 O1 136.5(3) . 2_656 ?
O9 Rb2 O1 68.8(2) 2_656 2_656 ?
O14' Rb2 O11 94.5(8) . . ?
O14 Rb2 O11 58.0(3) 7_657 . ?
O12 Rb2 O11 70.2(2) . . ?
O14 Rb2 O11 100.8(3) . . ?
O9 Rb2 O11 55.5(2) 2_656 . ?
O1 Rb2 O11 95.7(2) 2_656 . ?
O14' Rb2 O14' 81.2(9) . 7_657 ?
O12 Rb2 O14' 134.2(7) . 7_657 ?
O9 Rb2 O14' 83.1(5) 2_656 7_657 ?
O1 Rb2 O14' 151.6(5) 2_656 7_657 ?
O11 Rb2 O14' 69.8(7) . 7_657 ?
O6 Cu1 O8 91.5(3) . . ?
O6 Cu1 O7 172.8(3) . . ?
O8 Cu1 O7 95.5(3) . . ?
O6 Cu1 O7 96.5(3) . 2_656 ?
O8 Cu1 O7 168.8(3) . 2_656 ?
O7 Cu1 O7 76.3(3) . 2_656 ?
O11 Cu2 O9 93.6(3) 2_656 . ?
O11 Cu2 O10 168.4(3) 2_656 . ?
O9 Cu2 O10 94.4(3) . . ?
O11 Cu2 O10 93.3(3) 2_656 2_656 ?
O9 Cu2 O10 172.6(3) . 2_656 ?
O10 Cu2 O10 78.4(3) . 2_656 ?
O7 Si1 O1 110.0(4) . . ?
O7 Si1 O12 108.5(4) . 2_656 ?
O1 Si1 O12 107.5(4) . 2_656 ?
O7 Si1 C1 113.7(6) . . ?
O1 Si1 C1 108.9(6) . . ?
O12 Si1 C1 108.0(6) 2_656 . ?
O8 Si2 O2 113.8(4) . . ?
O8 Si2 O1 109.6(4) . . ?
O2 Si2 O1 107.5(4) . . ?
O8 Si2 C7 109.7(5) . . ?
O2 Si2 C7 109.4(5) . . ?
O1 Si2 C7 106.6(5) . . ?
O9 Si3 O3 109.7(4) . . ?
O9 Si3 O2 113.1(4) . . ?
O3 Si3 O2 106.3(4) . . ?
O9 Si3 C13 113.9(6) . . ?
O3 Si3 C13 106.4(6) . . ?
O2 Si3 C13 106.9(6) . . ?
O4 Si4 O10 110.4(4) . . ?
O4 Si4 O3 105.2(4) . . ?
O10 Si4 O3 110.2(4) . . ?
O4 Si4 C19 109.8(6) . . ?
O10 Si4 C19 112.9(6) . . ?
O3 Si4 C19 108.0(6) . . ?
O11 Si5 O5 113.0(4) . . ?
O11 Si5 O4 111.8(4) . . ?
O5 Si5 O4 106.2(4) . . ?
O11 Si5 C25 110.2(5) . . ?
O5 Si5 C25 109.3(6) . . ?
O4 Si5 C25 106.1(5) . . ?
O6 Si6 O5 113.0(5) . . ?
O6 Si6 O12 110.2(4) . . ?
O5 Si6 O12 106.9(4) . . ?
O6 Si6 C31 112.7(6) . . ?
O5 Si6 C31 106.8(6) . . ?
O12 Si6 C31 106.9(6) . . ?
Si1 O1 Si2 127.3(5) . . ?
Si1 O1 Rb2 95.9(3) . 2_656 ?
Si2 O1 Rb2 124.1(4) . 2_656 ?
Si2 O2 Si3 129.3(5) . . ?
Si3 O3 Si4 125.1(5) . . ?
Si3 O3 Rb1 124.2(4) . . ?
Si4 O3 Rb1 101.7(3) . . ?
Si4 O4 Si5 124.9(5) . . ?
Si4 O4 Rb1 97.4(4) . . ?
Si5 O4 Rb1 124.6(4) . . ?
Si6 O5 Si5 129.4(5) . . ?
Si6 O6 Cu1 133.7(4) . . ?
Si6 O6 Rb1 114.4(4) . . ?
Cu1 O6 Rb1 102.0(3) . . ?
Si1 O7 Cu1 124.8(4) . . ?
Si1 O7 Cu1 122.9(4) . 2_656 ?
Cu1 O7 Cu1 103.6(3) . 2_656 ?
Si2 O8 Cu1 133.0(4) . . ?
Si2 O8 Rb1 110.5(4) . . ?
Cu1 O8 Rb1 98.5(3) . . ?
Si3 O9 Cu2 135.7(5) . . ?
Si3 O9 Rb2 114.9(4) . 2_656 ?
Cu2 O9 Rb2 100.0(3) . 2_656 ?
Si4 O10 Cu2 123.5(5) . . ?
Si4 O10 Cu2 126.9(5) . 2_656 ?
Cu2 O10 Cu2 101.6(3) . 2_656 ?
Si5 O11 Cu2 133.5(5) . 2_656 ?
Si5 O11 Rb2 112.9(4) . . ?
Cu2 O11 Rb2 97.0(3) 2_656 . ?
Si1 O12 Si6 126.6(5) 2_656 . ?
Si1 O12 Rb2 100.0(3) 2_656 . ?
Si6 O12 Rb2 124.5(4) . . ?
C37 O13 Rb1 107.6(8) . . ?
C37' O13 Rb1 119(2) . . ?
C37 O13 Rb1 123.4(14) . 5_666 ?
C37' O13 Rb1 118(5) . 5_666 ?
Rb1 O13 Rb1 103.7(2) . 5_666 ?
C37 O13 H13 110.0 . . ?
C37' O13 H13 102.6 . . ?
Rb1 O13 H13 110.1 . . ?
Rb1 O13 H13 101.5 5_666 . ?
C39 O14 Rb2 110.1(8) . 7_657 ?
C39 O14 Rb2 120.9(11) . . ?
Rb2 O14 Rb2 102.8(3) 7_657 . ?
C39 O14 H14A 106.9 . . ?
Rb2 O14 H14A 108.7 7_657 . ?
Rb2 O14 H14A 107.0 . . ?
C39' O14' Rb2 119(2) . . ?
C39' O14' Rb2 136.6(18) . 7_657 ?
Rb2 O14' Rb2 98.8(8) . 7_657 ?
C39' O14' H14B 107.7 . . ?
Rb2 O14' H14B 108.0 . . ?
Rb2 O14' H14B 77.8 7_657 . ?
C6 C1 C2 117.8(14) . . ?
C6 C1 Si1 120.1(12) . . ?
C2 C1 Si1 121.7(12) . . ?
C3 C2 C1 120.4(15) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 119.4(15) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 122.5(15) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C4 C5 C6 116.0(15) . . ?
C4 C5 H5 122.0 . . ?
C6 C5 H5 122.0 . . ?
C1 C6 C5 123.7(16) . . ?
C1 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
C8 C7 C12 117.3(12) . . ?
C8 C7 Si2 117.3(10) . . ?
C12 C7 Si2 125.4(11) . . ?
C7 C8 C9 121.9(13) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C10 C9 C8 120.8(14) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 118.7(13) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C10 C11 C12 120.6(12) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 120.7(13) . . ?
C7 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C18 C13 C14 114.5(14) . . ?
C18 C13 Si3 120.0(12) . . ?
C14 C13 Si3 125.4(12) . . ?
C13 C14 C15 121.6(15) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 121.3(15) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 117.3(14) . . ?
C17 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
C16 C17 C18 122.3(16) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C13 C18 C17 122.9(15) . . ?
C13 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C20 C19 C24 117.7(14) . . ?
C20 C19 Si4 123.3(12) . . ?
C24 C19 Si4 118.6(12) . . ?
C19 C20 C21 121.7(16) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 119.4(16) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 122.0(15) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C24 119.1(15) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C19 C24 C23 120.0(15) . . ?
C19 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C30 C25 C26 116.6(12) . . ?
C30 C25 Si5 125.5(11) . . ?
C26 C25 Si5 117.9(10) . . ?
C25 C26 C27 123.4(13) . . ?
C25 C26 H26 118.3 . . ?
C27 C26 H26 118.3 . . ?
C28 C27 C26 117.9(14) . . ?
C28 C27 H27 121.0 . . ?
C26 C27 H27 121.0 . . ?
C27 C28 C29 121.2(13) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 119.4(13) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C25 C30 C29 121.5(14) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C36 C31 C32 113.4(14) . . ?
C36 C31 Si6 120.3(11) . . ?
C32 C31 Si6 126.3(13) . . ?
C31 C32 C33 122.6(16) . . ?
C31 C32 H32 118.7 . . ?
C33 C32 H32 118.7 . . ?
C34 C33 C32 120.2(14) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.6(14) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C34 C35 C36 118.8(16) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C31 C36 C35 124.9(14) . . ?
C31 C36 H36 117.6 . . ?
C35 C36 H36 117.6 . . ?
O13 C37 C38 111.9(3) . . ?
O13 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
O13 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O13 C37' C38' 112.0(3) . . ?
O13 C37' H37C 109.2 . . ?
C38' C37' H37C 108.0 . . ?
O13 C37' H37D 109.2 . . ?
C38' C37' H37D 109.2 . . ?
H37C C37' H37D 107.9 . . ?
C37' C38' H38D 111.0 . . ?
C37' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C37' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 108.0 . . ?
O14 C39 C40 112.0(3) . . ?
O14 C39 H39A 109.2 . . ?
C40 C39 H39A 109.2 . . ?
O14 C39 H39B 109.2 . . ?
C40 C39 H39B 109.2 . . ?
H39A C39 H39B 107.9 . . ?
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 . . ?
O14' C39' C40' 112.0(3) . . ?
O14' C39' H39C 109.2 . . ?
C40' C39' H39C 109.2 . . ?
O14' C39' H39D 109.2 . . ?
C40' C39' H39D 109.2 . . ?
Rb2 C39' H39D 100.8 . . ?
H39C C39' H39D 107.9 . . ?
C39' C40' H40A 109.5 . . ?
C39' C40' H40B 109.5 . . ?
H40A C40' H40B 109.5 . . ?
C39' C40' H40C 109.5 . . ?
H40A C40' H40C 109.5 . . ?
H40B C40' H40C 109.5 . . ?

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 -40.3(8) . . . . ?
O12 Si1 O1 Si2 -158.2(6) 2_656 . . . ?
C1 Si1 O1 Si2 85.0(8) . . . . ?
O7 Si1 O1 Rb2 101.7(4) . . . 2_656 ?
O12 Si1 O1 Rb2 -16.3(4) 2_656 . . 2_656 ?
C1 Si1 O1 Rb2 -133.0(6) . . . 2_656 ?
O8 Si2 O1 Si1 5.8(8) . . . . ?
O2 Si2 O1 Si1 129.9(6) . . . . ?
C7 Si2 O1 Si1 -112.9(7) . . . . ?
O8 Si2 O1 Rb2 -126.5(4) . . . 2_656 ?
O2 Si2 O1 Rb2 -2.4(6) . . . 2_656 ?
C7 Si2 O1 Rb2 114.8(6) . . . 2_656 ?
O8 Si2 O2 Si3 53.5(8) . . . . ?
O1 Si2 O2 Si3 -68.1(7) . . . . ?
C7 Si2 O2 Si3 176.6(7) . . . . ?
O9 Si3 O2 Si2 47.1(8) . . . . ?
O3 Si3 O2 Si2 -73.3(7) . . . . ?
C13 Si3 O2 Si2 173.2(8) . . . . ?
O9 Si3 O3 Si4 12.7(7) . . . . ?
O2 Si3 O3 Si4 135.4(6) . . . . ?
C13 Si3 O3 Si4 -110.9(7) . . . . ?
O9 Si3 O3 Rb1 -128.3(4) . . . . ?
O2 Si3 O3 Rb1 -5.7(6) . . . . ?
C13 Si3 O3 Rb1 108.1(6) . . . . ?
O4 Si4 O3 Si3 -164.9(6) . . . . ?
O10 Si4 O3 Si3 -45.9(7) . . . . ?
C19 Si4 O3 Si3 77.9(8) . . . . ?
O4 Si4 O3 Rb1 -17.0(4) . . . . ?
O10 Si4 O3 Rb1 102.0(4) . . . . ?
C19 Si4 O3 Rb1 -134.2(6) . . . . ?
O10 Si4 O4 Si5 39.2(7) . . . . ?
O3 Si4 O4 Si5 158.1(5) . . . . ?
C19 Si4 O4 Si5 -85.9(8) . . . . ?
O10 Si4 O4 Rb1 -102.9(4) . . . . ?
O3 Si4 O4 Rb1 16.0(4) . . . . ?
C19 Si4 O4 Rb1 132.0(6) . . . . ?
O11 Si5 O4 Si4 -6.3(7) . . . . ?
O5 Si5 O4 Si4 -130.0(6) . . . . ?
C25 Si5 O4 Si4 113.8(7) . . . . ?
O11 Si5 O4 Rb1 126.0(4) . . . . ?
O5 Si5 O4 Rb1 2.3(5) . . . . ?
C25 Si5 O4 Rb1 -113.9(6) . . . . ?
O6 Si6 O5 Si5 -50.0(8) . . . . ?
O12 Si6 O5 Si5 71.3(7) . . . . ?
C31 Si6 O5 Si5 -174.4(8) . . . . ?
O11 Si5 O5 Si6 -51.8(8) . . . . ?
O4 Si5 O5 Si6 71.1(7) . . . . ?
C25 Si5 O5 Si6 -174.9(7) . . . . ?
O5 Si6 O6 Cu1 100.2(7) . . . . ?
O12 Si6 O6 Cu1 -19.4(8) . . . . ?
C31 Si6 O6 Cu1 -138.7(8) . . . . ?
O5 Si6 O6 Rb1 -38.5(5) . . . . ?
O12 Si6 O6 Rb1 -158.0(4) . . . . ?
C31 Si6 O6 Rb1 82.7(7) . . . . ?
O1 Si1 O7 Cu1 47.5(6) . . . . ?
O12 Si1 O7 Cu1 164.9(5) 2_656 . . . ?
C1 Si1 O7 Cu1 -74.9(7) . . . . ?
O1 Si1 O7 Cu1 -170.2(5) . . . 2_656 ?
O12 Si1 O7 Cu1 -52.9(6) 2_656 . . 2_656 ?
C1 Si1 O7 Cu1 67.3(7) . . . 2_656 ?
O2 Si2 O8 Cu1 -91.5(7) . . . . ?
O1 Si2 O8 Cu1 28.9(8) . . . . ?
C7 Si2 O8 Cu1 145.6(6) . . . . ?
O2 Si2 O8 Rb1 32.8(5) . . . . ?
O1 Si2 O8 Rb1 153.2(4) . . . . ?
C7 Si2 O8 Rb1 -90.2(5) . . . . ?
O3 Si3 O9 Cu2 19.8(8) . . . . ?
O2 Si3 O9 Cu2 -98.7(7) . . . . ?
C13 Si3 O9 Cu2 139.0(8) . . . . ?
O3 Si3 O9 Rb2 158.5(4) . . . 2_656 ?
O2 Si3 O9 Rb2 39.9(5) . . . 2_656 ?
C13 Si3 O9 Rb2 -82.4(7) . . . 2_656 ?
O4 Si4 O10 Cu2 169.0(5) . . . . ?
O3 Si4 O10 Cu2 53.3(6) . . . . ?
C19 Si4 O10 Cu2 -67.6(8) . . . . ?
O4 Si4 O10 Cu2 -48.0(7) . . . 2_656 ?
O3 Si4 O10 Cu2 -163.8(5) . . . 2_656 ?
C19 Si4 O10 Cu2 75.4(9) . . . 2_656 ?
O5 Si5 O11 Cu2 91.8(7) . . . 2_656 ?
O4 Si5 O11 Cu2 -27.9(8) . . . 2_656 ?
C25 Si5 O11 Cu2 -145.6(7) . . . 2_656 ?
O5 Si5 O11 Rb2 -33.9(5) . . . . ?
O4 Si5 O11 Rb2 -153.7(4) . . . . ?
C25 Si5 O11 Rb2 88.6(6) . . . . ?
O6 Si6 O12 Si1 -12.5(8) . . . 2_656 ?
O5 Si6 O12 Si1 -135.7(6) . . . 2_656 ?
C31 Si6 O12 Si1 110.2(8) . . . 2_656 ?
O6 Si6 O12 Rb2 127.9(4) . . . . ?
O5 Si6 O12 Rb2 4.8(6) . . . . ?
C31 Si6 O12 Rb2 -109.3(7) . . . . ?
O7 Si1 C1 C6 163.8(11) . . . . ?
O1 Si1 C1 C6 40.8(14) . . . . ?
O12 Si1 C1 C6 -75.6(13) 2_656 . . . ?
O7 Si1 C1 C2 -23.5(15) . . . . ?
O1 Si1 C1 C2 -146.5(12) . . . . ?
O12 Si1 C1 C2 97.1(13) 2_656 . . . ?
Si1 C1 C2 C3 -170.1(11) . . . . ?
Si1 C1 C6 C5 170.7(12) . . . . ?
O8 Si2 C7 C8 -41.8(11) . . . . ?
O2 Si2 C7 C8 -167.3(9) . . . . ?
O1 Si2 C7 C8 76.8(11) . . . . ?
O8 Si2 C7 C12 140.5(10) . . . . ?
O2 Si2 C7 C12 15.0(12) . . . . ?
O1 Si2 C7 C12 -100.9(11) . . . . ?
C12 C7 C8 C9 -0.8(18) . . . . ?
Si2 C7 C8 C9 -178.7(9) . . . . ?
C7 C8 C9 C10 0.6(19) . . . . ?
C8 C9 C10 C11 -0.3(18) . . . . ?
C9 C10 C11 C12 0.2(18) . . . . ?
C8 C7 C12 C11 0.8(18) . . . . ?
Si2 C7 C12 C11 178.4(9) . . . . ?
C10 C11 C12 C7 -0.5(18) . . . . ?
O9 Si3 C13 C18 -64.0(16) . . . . ?
O3 Si3 C13 C18 57.0(16) . . . . ?
O2 Si3 C13 C18 170.4(14) . . . . ?
O9 Si3 C13 C14 117.3(15) . . . . ?
O3 Si3 C13 C14 -121.7(15) . . . . ?
O2 Si3 C13 C14 -8.4(17) . . . . ?
Si3 C13 C18 C17 -177.1(14) . . . . ?
O4 Si4 C19 C20 147.0(15) . . . . ?
O10 Si4 C19 C20 23.3(18) . . . . ?
O3 Si4 C19 C20 -98.8(16) . . . . ?
O4 Si4 C19 C24 -40.2(16) . . . . ?
O10 Si4 C19 C24 -163.9(13) . . . . ?
O3 Si4 C19 C24 74.0(15) . . . . ?
Si4 C19 C20 C21 171.8(14) . . . . ?
Si4 C19 C24 C23 -173.0(13) . . . . ?
O11 Si5 C25 C30 -137.6(12) . . . . ?
O5 Si5 C25 C30 -12.9(14) . . . . ?
O4 Si5 C25 C30 101.2(13) . . . . ?
O11 Si5 C25 C26 44.1(13) . . . . ?
O5 Si5 C25 C26 168.8(10) . . . . ?
O4 Si5 C25 C26 -77.1(12) . . . . ?
Si5 C25 C26 C27 178.3(11) . . . . ?
Si5 C25 C30 C29 -178.9(10) . . . . ?
O6 Si6 C31 C36 61.3(16) . . . . ?
O5 Si6 C31 C36 -174.1(14) . . . . ?
O12 Si6 C31 C36 -59.9(16) . . . . ?
O6 Si6 C31 C32 -121.5(15) . . . . ?
O5 Si6 C31 C32 3.1(18) . . . . ?
O12 Si6 C31 C32 117.3(16) . . . . ?
Si6 C31 C32 C33 178.9(13) . . . . ?
Si6 C31 C36 C35 175.0(14) . . . . ?
Rb2 O14 C39 C40 -149.6(14) 7_657 . . . ?
Rb2 O14 C39 C40 90.8(17) . . . . ?
Rb2 O14 C39 Rb2 -119.6(9) . . . 7_657 ?

_refine_diff_density_max         5.381
_refine_diff_density_min         -4.146
_refine_diff_density_rms         0.208

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_DIFMN02_13a                 
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
RESPONSE: This is due to the significant absorption effects, which 
can not be corrected completely.
;
_vrf_PLAT971_13a                 
;
PROBLEM: Check Calcd Resid. Dens.  0.83Ang From Rb2             4.53 eA-3  
RESPONSE: There are the relatively high positive electron density residues 
near the Rb metal atoms due to the significant absorption effects, which 
can not be corrected completely.
;
_vrf_PLAT972_13a                 
;
PROBLEM: Check Calcd Resid. Dens.  0.87Ang From Rb2            -3.60 eA-3  
RESPONSE: There are the relatively high negative electron density residues 
near the Rb metal atoms due to the significant absorption effects, which 
can not be corrected completely.
;
_vrf_PLAT097_13a                 
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       5.38 eA-3  
RESPONSE: There are the relatively high positive electron density residues 
near the Rb metal atoms due to the significant absorption effects, which 
can not be corrected completely.
;
_vrf_PLAT098_13a                 
;
PROBLEM: Large Reported Min.  (Negative) Residual Density      -4.15 eA-3  
RESPONSE: There are the relatively high negative electron density residues 
near the Rb metal atoms due to the significant absorption effects, which 
can not be corrected completely.
;
_vrf_PLAT341_13a                 
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02478 Ang.  
RESPONSE: The quality of the single-crystal was quite low.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_14
_database_code_depnum_ccdc_archive 'CCDC 2355335'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H88 Cu4 N4 O28 Rb4 Si12'
_chemical_formula_sum            'C84 H88 Cu4 N4 O28 Rb4 Si12'
_chemical_formula_weight         2534.75

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'
N N 0.0074 0.0036 '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'
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'
Rb Rb -1.3902 3.1773 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.853(3)
_cell_length_b                   38.608(8)
_cell_length_c                   21.007(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.56(3)
_cell_angle_gamma                90
_cell_volume                     10042(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1000
_cell_measurement_theta_min      1.1
_cell_measurement_theta_max      30.0

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_F_000             5104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    3.347
_shelx_estimated_absorpt_T_min   0.789
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_process_details   'Scala (Evans, 2006)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.74500
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            109576
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.106
_diffrn_reflns_theta_max         31.084
_diffrn_reflns_theta_full        26.551
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             27853
_reflns_number_gt                21685
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_reduction        iMosflm
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0522P)²+5.7500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         27853
_refine_ls_number_parameters     1234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Rb1 Rb 0.37231(2) 0.28074(2) 0.08969(2) 0.02181(5) Uani 1 1 d . . . . .
Rb2 Rb 0.64227(2) 0.28369(2) 0.42982(2) 0.02243(5) Uani 1 1 d . . . . .
Rb3 Rb 0.54266(2) 0.46563(2) 0.42317(2) 0.02475(6) Uani 1 1 d . . . . .
Rb4 Rb 0.46999(2) 0.46182(2) 0.07559(2) 0.02363(5) Uani 1 1 d . . . . .
Cu1 Cu 0.62485(2) 0.39822(2) 0.19599(2) 0.01766(6) Uani 1 1 d . . . . .
Cu2 Cu 0.68934(2) 0.34388(2) 0.30304(2) 0.01785(6) Uani 1 1 d . . . . .
Cu3 Cu 0.30402(2) 0.34285(2) 0.21117(2) 0.01770(6) Uani 1 1 d . . . . .
Cu4 Cu 0.36872(2) 0.40043(2) 0.31063(2) 0.01763(6) Uani 1 1 d . . . . .
Si1 Si 0.50626(5) 0.36603(2) 0.05389(3) 0.01873(12) Uani 1 1 d . . . . .
Si2 Si 0.64614(5) 0.31916(2) 0.15177(3) 0.01820(12) Uani 1 1 d . . . . .
Si3 Si 0.61983(5) 0.26740(2) 0.24870(3) 0.01921(12) Uani 1 1 d . . . . .
Si4 Si 0.38572(5) 0.26802(2) 0.26959(3) 0.01907(12) Uani 1 1 d . . . . .
Si5 Si 0.37144(5) 0.32201(2) 0.36673(3) 0.01839(12) Uani 1 1 d . . . . .
Si6 Si 0.50124(5) 0.37472(2) 0.45502(3) 0.01914(12) Uani 1 1 d . . . . .
Si7 Si 0.74163(5) 0.37646(2) 0.44668(3) 0.01988(13) Uani 1 1 d . . . . .
Si8 Si 0.74923(5) 0.42519(2) 0.33941(3) 0.01865(12) Uani 1 1 d . . . . .
Si9 Si 0.62206(5) 0.47574(2) 0.24907(3) 0.01987(13) Uani 1 1 d . . . . .
Si10 Si 0.38088(5) 0.47558(2) 0.24823(3) 0.01946(12) Uani 1 1 d . . . . .
Si11 Si 0.25886(5) 0.42219(2) 0.15804(3) 0.01767(12) Uani 1 1 d . . . . .
Si12 Si 0.26875(5) 0.36748(2) 0.06273(3) 0.01866(12) Uani 1 1 d . . . . .
O1 O 0.56366(14) 0.32848(4) 0.08000(8) 0.0207(3) Uani 1 1 d . . . . .
O2 O 0.60539(14) 0.28179(4) 0.17284(8) 0.0208(3) Uani 1 1 d . . . . .
O3 O 0.49931(15) 0.25778(5) 0.25463(10) 0.0301(4) Uani 1 1 d . . . . .
O4 O 0.41219(14) 0.28495(4) 0.34438(8) 0.0203(3) Uani 1 1 d . . . . .
O5 O 0.47238(14) 0.33476(4) 0.42826(8) 0.0204(3) Uani 1 1 d . . . . .
O6 O 0.63108(15) 0.37935(5) 0.47057(9) 0.0303(4) Uani 1 1 d . . . . .
O7 O 0.75587(14) 0.41485(4) 0.41561(8) 0.0224(3) Uani 1 1 d . . . . .
O8 O 0.67632(14) 0.46058(4) 0.32458(8) 0.0211(3) Uani 1 1 d . . . . .
O9 O 0.50102(13) 0.48906(5) 0.24794(9) 0.0263(4) Uani 1 1 d . . . . .
O10 O 0.32687(14) 0.45835(4) 0.17459(8) 0.0204(3) Uani 1 1 d . . . . .
O11 O 0.27685(14) 0.40796(4) 0.08815(8) 0.0205(3) Uani 1 1 d . . . . .
O12 O 0.37668(14) 0.35923(5) 0.03825(8) 0.0238(4) Uani 1 1 d . . . . .
O13 O 0.54995(15) 0.39598(4) 0.10545(8) 0.0234(4) Uani 1 1 d . . . . .
O14 O 0.64075(14) 0.34776(4) 0.20636(8) 0.0208(3) Uani 1 1 d . . . . .
O15 O 0.67991(15) 0.29465(4) 0.30248(8) 0.0230(3) Uani 1 1 d . . . . .
O16 O 0.31667(16) 0.29374(4) 0.21600(8) 0.0259(4) Uani 1 1 d . . . . .
O17 O 0.34570(14) 0.34977(4) 0.30736(8) 0.0211(3) Uani 1 1 d . . . . .
O18 O 0.43409(16) 0.40149(4) 0.40305(8) 0.0258(4) Uani 1 1 d . . . . .
O19 O 0.73890(15) 0.34544(4) 0.39683(8) 0.0247(4) Uani 1 1 d . . . . .
O20 O 0.69225(14) 0.39427(4) 0.29113(8) 0.0211(3) Uani 1 1 d . . . . .
O21 O 0.62357(15) 0.44738(4) 0.19482(8) 0.0237(4) Uani 1 1 d . . . . .
O22 O 0.38112(15) 0.44918(4) 0.30593(8) 0.0244(4) Uani 1 1 d . . . . .
O23 O 0.30351(14) 0.39380(4) 0.21570(8) 0.0201(3) Uani 1 1 d . . . . .
O24 O 0.25631(14) 0.34087(4) 0.11787(8) 0.0219(3) Uani 1 1 d . . . . .
C1 C 0.5312(2) 0.37779(6) -0.02694(11) 0.0212(5) Uani 1 1 d . . . . .
C2 C 0.6295(2) 0.37134(7) -0.04097(12) 0.0253(5) Uani 1 1 d . . . . .
H2 H 0.6836 0.3585 -0.0104 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6497(2) 0.38337(7) -0.09912(13) 0.0294(5) Uani 1 1 d . . . . .
H3 H 0.7167 0.3784 -0.1081 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5717(2) 0.40259(8) -0.14389(13) 0.0324(6) Uani 1 1 d . . . . .
H4 H 0.5854 0.4108 -0.1835 0.039 Uiso 1 1 calc R U . . .
C5 C 0.4743(2) 0.40974(8) -0.13052(13) 0.0317(6) Uani 1 1 d . . . . .
H5 H 0.4214 0.4233 -0.1606 0.038 Uiso 1 1 calc R U . . .
C6 C 0.4538(2) 0.39715(7) -0.07317(12) 0.0268(5) Uani 1 1 d . . . . .
H6 H 0.3859 0.4017 -0.0650 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7851(2) 0.31600(6) 0.14108(12) 0.0241(5) Uani 1 1 d . . . . .
C8 C 0.8025(2) 0.30744(7) 0.08000(13) 0.0287(5) Uani 1 1 d . . . . .
H8 H 0.7429 0.3009 0.0444 0.034 Uiso 1 1 calc R U . . .
C9 C 0.9052(3) 0.30834(8) 0.07042(16) 0.0361(6) Uani 1 1 d . . . . .
H9 H 0.9151 0.3028 0.0284 0.043 Uiso 1 1 calc R U . . .
C10 C 0.9930(2) 0.31730(7) 0.12178(18) 0.0383(7) Uani 1 1 d . . . . .
H10 H 1.0631 0.3182 0.1151 0.046 Uiso 1 1 calc R U . . .
C11 C 0.9782(2) 0.32491(8) 0.18332(17) 0.0376(7) Uani 1 1 d . . . . .
H11 H 1.0386 0.3306 0.2191 0.045 Uiso 1 1 calc R U . . .
C12 C 0.8756(2) 0.32421(7) 0.19257(14) 0.0298(6) Uani 1 1 d . . . . .
H12 H 0.8665 0.3294 0.2349 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6931(2) 0.22534(6) 0.25677(12) 0.0226(5) Uani 1 1 d . . . . .
C14 C 0.6919(3) 0.20269(7) 0.30822(14) 0.0349(6) Uani 1 1 d . . . . .
H14 H 0.6497 0.2084 0.3376 0.042 Uiso 1 1 calc R U . . .
C15 C 0.7506(3) 0.17208(8) 0.31768(16) 0.0452(8) Uani 1 1 d . . . . .
H15 H 0.7490 0.1572 0.3534 0.054 Uiso 1 1 calc R U . . .
C16 C 0.8114(3) 0.16333(8) 0.27502(19) 0.0452(8) Uani 1 1 d . . . . .
H16 H 0.8524 0.1425 0.2816 0.054 Uiso 1 1 calc R U . . .
C17 C 0.8126(3) 0.18476(8) 0.22309(19) 0.0427(7) Uani 1 1 d . . . . .
H17 H 0.8538 0.1786 0.1934 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7534(2) 0.21559(7) 0.21377(15) 0.0314(6) Uani 1 1 d . . . . .
H18 H 0.7544 0.2301 0.1774 0.038 Uiso 1 1 calc R U . . .
C19 C 0.3153(2) 0.22583(6) 0.27067(12) 0.0220(5) Uani 1 1 d . . . . .
C20 C 0.2611(2) 0.21796(7) 0.31805(13) 0.0275(5) Uani 1 1 d . . . . .
H20 H 0.2634 0.2339 0.3529 0.033 Uiso 1 1 calc R U . . .
C21 C 0.2032(2) 0.18709(7) 0.31544(16) 0.0346(6) Uani 1 1 d . . . . .
H21 H 0.1670 0.1821 0.3483 0.041 Uiso 1 1 calc R U . . .
C22 C 0.1991(2) 0.16382(7) 0.26445(15) 0.0336(6) Uani 1 1 d . . . . .
H22 H 0.1587 0.1430 0.2619 0.040 Uiso 1 1 calc R U . . .
C23 C 0.2534(2) 0.17075(7) 0.21725(14) 0.0328(6) Uani 1 1 d . . . . .
H23 H 0.2508 0.1547 0.1826 0.039 Uiso 1 1 calc R U . . .
C24 C 0.3120(2) 0.20137(6) 0.22092(12) 0.0263(5) Uani 1 1 d . . . . .
H24 H 0.3505 0.2058 0.1890 0.032 Uiso 1 1 calc R U . . .
C25 C 0.2563(2) 0.31449(7) 0.40308(12) 0.0235(5) Uani 1 1 d . . . . .
C26 C 0.1675(2) 0.33636(8) 0.39126(14) 0.0327(6) Uani 1 1 d . . . . .
H26 H 0.1585 0.3536 0.3579 0.039 Uiso 1 1 calc R U . . .
C27 C 0.0909(2) 0.33366(9) 0.42747(17) 0.0410(7) Uani 1 1 d . . . . .
H27 H 0.0304 0.3488 0.4184 0.049 Uiso 1 1 calc R U . . .
C28 C 0.1034(3) 0.30895(9) 0.47619(17) 0.0450(8) Uani 1 1 d . . . . .
H28 H 0.0526 0.3075 0.5016 0.054 Uiso 1 1 calc R U . . .
C29 C 0.1900(3) 0.28621(8) 0.48828(15) 0.0375(7) Uani 1 1 d . . . . .
H29 H 0.1977 0.2688 0.5213 0.045 Uiso 1 1 calc R U . . .
C30 C 0.2655(2) 0.28888(7) 0.45203(13) 0.0293(5) Uani 1 1 d . . . . .
H30 H 0.3244 0.2731 0.4604 0.035 Uiso 1 1 calc R U . . .
C31 C 0.4728(2) 0.38137(6) 0.53677(11) 0.0211(5) Uani 1 1 d . . . . .
C32 C 0.5504(2) 0.39673(7) 0.58900(11) 0.0241(5) Uani 1 1 d . . . . .
H32 H 0.6188 0.4028 0.5831 0.029 Uiso 1 1 calc R U . . .
C33 C 0.5286(2) 0.40326(7) 0.64961(12) 0.0292(6) Uani 1 1 d . . . . .
H33 H 0.5816 0.4140 0.6844 0.035 Uiso 1 1 calc R U . . .
C34 C 0.4299(2) 0.39405(8) 0.65878(13) 0.0311(6) Uani 1 1 d . . . . .
H34 H 0.4157 0.3980 0.7003 0.037 Uiso 1 1 calc R U . . .
C35 C 0.3512(2) 0.37893(8) 0.60757(13) 0.0294(5) Uani 1 1 d . . . . .
H35 H 0.2830 0.3728 0.6138 0.035 Uiso 1 1 calc R U . . .
C36 C 0.3733(2) 0.37279(7) 0.54696(12) 0.0246(5) Uani 1 1 d . . . . .
H36 H 0.3193 0.3626 0.5120 0.030 Uiso 1 1 calc R U . . .
C37 C 0.8540(2) 0.37137(7) 0.52384(12) 0.0236(5) Uani 1 1 d . . . . .
C38 C 0.8875(2) 0.33868(7) 0.54999(13) 0.0301(6) Uani 1 1 d . . . . .
H38 H 0.8544 0.3186 0.5272 0.036 Uiso 1 1 calc R U . . .
C39 C 0.9685(2) 0.33494(8) 0.60880(13) 0.0332(6) Uani 1 1 d . . . . .
H39 H 0.9908 0.3125 0.6254 0.040 Uiso 1 1 calc R U . . .
C40 C 1.0166(2) 0.36395(8) 0.64312(13) 0.0354(6) Uani 1 1 d . . . . .
H40 H 1.0714 0.3615 0.6834 0.043 Uiso 1 1 calc R U . . .
C41 C 0.9843(2) 0.39650(8) 0.61836(14) 0.0358(6) Uani 1 1 d . . . . .
H41 H 1.0166 0.4165 0.6419 0.043 Uiso 1 1 calc R U . . .
C42 C 0.9046(2) 0.40018(7) 0.55897(13) 0.0301(6) Uani 1 1 d . . . . .
H42 H 0.8843 0.4227 0.5421 0.036 Uiso 1 1 calc R U . . .
C43 C 0.8860(2) 0.43494(6) 0.33023(11) 0.0218(5) Uani 1 1 d . . . . .
C44 C 0.9483(2) 0.40987(7) 0.30963(13) 0.0276(5) Uani 1 1 d . . . . .
H44 H 0.9195 0.3872 0.2996 0.033 Uiso 1 1 calc R U . . .
C45 C 1.0508(2) 0.41702(7) 0.30343(13) 0.0303(6) Uani 1 1 d . . . . .
H45 H 1.0908 0.3995 0.2887 0.036 Uiso 1 1 calc R U . . .
C46 C 1.0949(2) 0.44972(8) 0.31875(13) 0.0311(6) Uani 1 1 d . . . . .
H46 H 1.1660 0.4545 0.3159 0.037 Uiso 1 1 calc R U . . .
C47 C 1.0346(2) 0.47545(8) 0.33819(14) 0.0311(6) Uani 1 1 d . . . . .
H47 H 1.0637 0.4981 0.3477 0.037 Uiso 1 1 calc R U . . .
C48 C 0.9314(2) 0.46802(7) 0.34371(12) 0.0264(5) Uani 1 1 d . . . . .
H48 H 0.8907 0.4858 0.3570 0.032 Uiso 1 1 calc R U . . .
C49 C 0.69785(19) 0.51511(6) 0.23672(12) 0.0215(5) Uani 1 1 d . . . . .
C50 C 0.7384(2) 0.51870(7) 0.18177(13) 0.0269(5) Uani 1 1 d . . . . .
H50 H 0.7265 0.5007 0.1497 0.032 Uiso 1 1 calc R U . . .
C51 C 0.7959(2) 0.54809(7) 0.17284(14) 0.0311(6) Uani 1 1 d . . . . .
H51 H 0.8228 0.5499 0.1350 0.037 Uiso 1 1 calc R U . . .
C52 C 0.8139(2) 0.57455(7) 0.21882(14) 0.0289(5) Uani 1 1 d . . . . .
H52 H 0.8534 0.5945 0.2129 0.035 Uiso 1 1 calc R U . . .
C53 C 0.7736(2) 0.57174(7) 0.27402(13) 0.0271(5) Uani 1 1 d . . . . .
H53 H 0.7853 0.5899 0.3057 0.032 Uiso 1 1 calc R U . . .
C54 C 0.7165(2) 0.54239(6) 0.28257(12) 0.0244(5) Uani 1 1 d . . . . .
H54 H 0.6895 0.5407 0.3203 0.029 Uiso 1 1 calc R U . . .
C55 C 0.30291(19) 0.51518(6) 0.25713(12) 0.0212(5) Uani 1 1 d . . . . .
C56 C 0.2687(2) 0.53913(6) 0.20578(12) 0.0241(5) Uani 1 1 d . . . . .
H56 H 0.2865 0.5353 0.1652 0.029 Uiso 1 1 calc R U . . .
C57 C 0.2095(2) 0.56838(7) 0.21262(13) 0.0274(5) Uani 1 1 d . . . . .
H57 H 0.1879 0.5844 0.1772 0.033 Uiso 1 1 calc R U . . .
C58 C 0.1819(2) 0.57420(7) 0.27130(14) 0.0289(5) Uani 1 1 d . . . . .
H58 H 0.1406 0.5940 0.2759 0.035 Uiso 1 1 calc R U . . .
C59 C 0.2152(2) 0.55094(7) 0.32306(14) 0.0296(5) Uani 1 1 d . . . . .
H59 H 0.1971 0.5549 0.3634 0.035 Uiso 1 1 calc R U . . .
C60 C 0.2751(2) 0.52176(7) 0.31613(12) 0.0256(5) Uani 1 1 d . . . . .
H60 H 0.2975 0.5061 0.3520 0.031 Uiso 1 1 calc R U . . .
C61 C 0.11254(19) 0.43131(6) 0.14684(11) 0.0216(5) Uani 1 1 d . . . . .
C62 C 0.0740(2) 0.46345(7) 0.16108(12) 0.0244(5) Uani 1 1 d . . . . .
H62 H 0.1226 0.4824 0.1725 0.029 Uiso 1 1 calc R U . . .
C63 C -0.0348(2) 0.46824(7) 0.15886(13) 0.0288(5) Uani 1 1 d . . . . .
H63 H -0.0593 0.4902 0.1691 0.035 Uiso 1 1 calc R U . . .
C64 C -0.1070(2) 0.44089(8) 0.14174(13) 0.0304(6) Uani 1 1 d . . . . .
H64 H -0.1805 0.4438 0.1416 0.036 Uiso 1 1 calc R U . . .
C65 C -0.0709(2) 0.40913(7) 0.12481(15) 0.0320(6) Uani 1 1 d . . . . .
H65 H -0.1202 0.3905 0.1116 0.038 Uiso 1 1 calc R U . . .
C66 C 0.0375(2) 0.40464(7) 0.12727(13) 0.0274(5) Uani 1 1 d . . . . .
H66 H 0.0611 0.3829 0.1153 0.033 Uiso 1 1 calc R U . . .
C67 C 0.15248(19) 0.36339(7) -0.01207(11) 0.0215(5) Uani 1 1 d . . . . .
C68 C 0.1143(2) 0.39145(7) -0.05378(13) 0.0276(5) Uani 1 1 d . . . . .
H68 H 0.1464 0.4136 -0.0427 0.033 Uiso 1 1 calc R U . . .
C69 C 0.0305(2) 0.38780(8) -0.11106(14) 0.0348(6) Uani 1 1 d . . . . .
H69 H 0.0068 0.4073 -0.1388 0.042 Uiso 1 1 calc R U . . .
C70 C -0.0184(2) 0.35598(9) -0.12775(14) 0.0364(7) Uani 1 1 d . . . . .
H70 H -0.0759 0.3535 -0.1668 0.044 Uiso 1 1 calc R U . . .
C71 C 0.0173(2) 0.32761(8) -0.08677(14) 0.0359(6) Uani 1 1 d . . . . .
H71 H -0.0162 0.3057 -0.0977 0.043 Uiso 1 1 calc R U . . .
C72 C 0.1020(2) 0.33140(7) -0.02969(13) 0.0294(5) Uani 1 1 d . . . . .
H72 H 0.1260 0.3118 -0.0022 0.035 Uiso 1 1 calc R U . . .
O25 O 0.35643(16) 0.24686(5) -0.03140(9) 0.0325(4) Uani 1 1 d . . . . .
N1 N 0.45226(19) 0.25624(6) -0.10660(11) 0.0291(5) Uani 1 1 d . . . . .
C73 C 0.3842(2) 0.23857(8) -0.08140(13) 0.0295(6) Uani 1 1 d . . . . .
H73 H 0.3543 0.2179 -0.1035 0.035 Uiso 1 1 calc R U . . .
C74 C 0.5025(3) 0.28786(9) -0.07609(16) 0.0436(8) Uani 1 1 d . . . . .
H74A H 0.4709 0.2945 -0.0403 0.065 Uiso 1 1 calc R U . . .
H74B H 0.4902 0.3064 -0.1092 0.065 Uiso 1 1 calc R U . . .
H74C H 0.5803 0.2841 -0.0581 0.065 Uiso 1 1 calc R U . . .
C75 C 0.4806(3) 0.24420(9) -0.16526(14) 0.0381(7) Uani 1 1 d . . . . .
H75A H 0.4405 0.2229 -0.1814 0.057 Uiso 1 1 calc R U . . .
H75B H 0.5583 0.2395 -0.1544 0.057 Uiso 1 1 calc R U . . .
H75C H 0.4621 0.2620 -0.1996 0.057 Uiso 1 1 calc R U . . .
O26 O 0.66834(17) 0.25700(5) 0.55765(9) 0.0329(4) Uani 1 1 d . . . . .
N2 N 0.56277(18) 0.26992(6) 0.62579(10) 0.0267(4) Uani 1 1 d . . . . .
C76 C 0.6381(2) 0.25189(7) 0.60820(12) 0.0267(5) Uani 1 1 d . . . . .
H76 H 0.6716 0.2336 0.6365 0.032 Uiso 1 1 calc R U . . .
C77 C 0.5105(3) 0.29961(9) 0.58905(15) 0.0413(7) Uani 1 1 d . . . . .
H77A H 0.5373 0.3029 0.5500 0.062 Uiso 1 1 calc R U . . .
H77B H 0.5263 0.3203 0.6171 0.062 Uiso 1 1 calc R U . . .
H77C H 0.4322 0.2958 0.5751 0.062 Uiso 1 1 calc R U . . .
C78 C 0.5324(2) 0.26189(8) 0.68592(13) 0.0315(6) Uani 1 1 d . . . . .
H78A H 0.5788 0.2434 0.7099 0.047 Uiso 1 1 calc R U . . .
H78B H 0.4569 0.2543 0.6746 0.047 Uiso 1 1 calc R U . . .
H78C H 0.5409 0.2826 0.7138 0.047 Uiso 1 1 calc R U . . .
O27 O 0.63840(16) 0.51758(5) 0.51774(10) 0.0332(4) Uani 1 1 d . . . . .
N3 N 0.7920(2) 0.54327(7) 0.50697(12) 0.0350(5) Uani 1 1 d . . . . .
C79 C 0.7006(2) 0.54245(7) 0.52526(13) 0.0286(5) Uani 1 1 d . . . . .
H79 H 0.6818 0.5626 0.5457 0.034 Uiso 1 1 calc R U . . .
C80 C 0.8276(3) 0.51319(12) 0.4778(2) 0.0661(13) Uani 1 1 d . . . . .
H80A H 0.7923 0.4925 0.4891 0.099 Uiso 1 1 calc R U . . .
H80B H 0.9061 0.5108 0.4948 0.099 Uiso 1 1 calc R U . . .
H80C H 0.8085 0.5159 0.4297 0.099 Uiso 1 1 calc R U . . .
C81 C 0.8587(3) 0.57431(10) 0.51620(17) 0.0464(8) Uani 1 1 d . . . . .
H81A H 0.8266 0.5921 0.5382 0.070 Uiso 1 1 calc R U . . .
H81B H 0.8629 0.5829 0.4731 0.070 Uiso 1 1 calc R U . . .
H81C H 0.9314 0.5688 0.5435 0.070 Uiso 1 1 calc R U . . .
O28 O 0.36319(16) 0.51650(5) -0.01179(9) 0.0294(4) Uani 1 1 d . . . . .
N4 N 0.20230(19) 0.52571(6) 0.01194(11) 0.0298(5) Uani 1 1 d . . . . .
C82 C 0.2958(2) 0.53584(7) 0.00173(13) 0.0275(5) Uani 1 1 d . . . . .
H82 H 0.3118 0.5599 0.0052 0.033 Uiso 1 1 calc R U . . .
C83 C 0.1680(3) 0.48983(8) 0.00242(16) 0.0382(7) Uani 1 1 d . . . . .
H83A H 0.2220 0.4764 -0.0122 0.057 Uiso 1 1 calc R U . . .
H83B H 0.0984 0.4885 -0.0311 0.057 Uiso 1 1 calc R U . . .
H83C H 0.1603 0.4803 0.0442 0.057 Uiso 1 1 calc R U . . .
C84 C 0.1259(3) 0.54998(9) 0.02604(15) 0.0389(7) Uani 1 1 d . . . . .
H84A H 0.1560 0.5734 0.0290 0.058 Uiso 1 1 calc R U . . .
H84B H 0.1113 0.5438 0.0681 0.058 Uiso 1 1 calc R U . . .
H84C H 0.0585 0.5491 -0.0094 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Rb1 O25 2.8186(19) . ?
Rb1 O24 2.9045(18) . ?
Rb1 O26 2.916(2) 4_565 ?
Rb1 O16 2.9702(19) . ?
Rb1 O2 3.036(2) . ?
Rb1 O1 3.1235(18) . ?
Rb1 O12 3.2228(19) . ?
Rb1 O3 3.524(2) . ?
Rb2 O26 2.8112(19) . ?
Rb2 O19 2.8579(18) . ?
Rb2 O15 2.8745(18) . ?
Rb2 O25 2.903(2) 4_666 ?
Rb2 O5 2.9357(17) . ?
Rb2 O4 3.020(2) . ?
Rb3 O18 2.8179(18) . ?
Rb3 O22 2.835(2) . ?
Rb3 O27 2.8588(19) . ?
Rb3 O27 2.988(2) 3_666 ?
Rb3 O8 3.0311(19) . ?
Rb3 O7 3.4075(19) . ?
Rb3 O6 3.574(2) . ?
Rb4 O13 2.7504(18) . ?
Rb4 O21 2.7977(19) . ?
Rb4 O28 2.8911(19) . ?
Rb4 O28 2.939(2) 3_665 ?
Rb4 O10 3.1273(18) . ?
Rb4 O11 3.3026(18) . ?
Cu1 O13 1.8892(17) . ?
Cu1 O21 1.8982(17) . ?
Cu1 O20 1.9594(17) . ?
Cu1 O14 1.9649(17) . ?
Cu1 Cu2 3.0241(6) . ?
Cu2 O19 1.9019(17) . ?
Cu2 O15 1.9043(17) . ?
Cu2 O20 1.9631(17) . ?
Cu2 O14 1.9640(16) . ?
Cu3 O24 1.8916(17) . ?
Cu3 O16 1.9035(18) . ?
Cu3 O17 1.9649(16) . ?
Cu3 O23 1.9693(17) . ?
Cu3 Cu4 3.0108(6) . ?
Cu4 O22 1.8936(18) . ?
Cu4 O18 1.8979(17) . ?
Cu4 O23 1.9616(17) . ?
Cu4 O17 1.9763(17) . ?
Si1 O13 1.5810(18) . ?
Si1 O12 1.6300(19) . ?
Si1 O1 1.6521(18) . ?
Si1 C1 1.867(2) . ?
Si2 O14 1.6065(17) . ?
Si2 O1 1.6336(18) . ?
Si2 O2 1.6361(18) . ?
Si2 C7 1.863(3) . ?
Si3 O15 1.5846(18) . ?
Si3 O3 1.6300(19) . ?
Si3 O2 1.6504(17) . ?
Si3 C13 1.862(3) . ?
Si4 O16 1.5827(19) . ?
Si4 O3 1.6225(19) . ?
Si4 O4 1.6506(17) . ?
Si4 C19 1.867(3) . ?
Si5 O17 1.6101(17) . ?
Si5 O4 1.6353(18) . ?
Si5 O5 1.6422(18) . ?
Si5 C25 1.861(3) . ?
Si6 O18 1.5810(19) . ?
Si6 O6 1.622(2) . ?
Si6 O5 1.6498(18) . ?
Si6 C31 1.867(2) . ?
Si7 O19 1.5850(18) . ?
Si7 O6 1.633(2) . ?
Si7 O7 1.6496(18) . ?
Si7 C37 1.870(3) . ?
Si8 O20 1.6097(18) . ?
Si8 O7 1.6296(18) . ?
Si8 O8 1.6389(18) . ?
Si8 C43 1.858(3) . ?
Si9 O21 1.5841(18) . ?
Si9 O9 1.6327(19) . ?
Si9 O8 1.6587(18) . ?
Si9 C49 1.861(3) . ?
Si10 O22 1.5832(18) . ?
Si10 O9 1.6310(19) . ?
Si10 O10 1.6556(18) . ?
Si10 C55 1.865(3) . ?
Si11 O23 1.6199(17) . ?
Si11 O10 1.6346(18) . ?
Si11 O11 1.6412(17) . ?
Si11 C61 1.865(3) . ?
Si12 O24 1.5883(18) . ?
Si12 O12 1.6349(19) . ?
Si12 O11 1.6457(18) . ?
Si12 C67 1.862(2) . ?
C1 C2 1.394(4) . ?
C1 C6 1.404(3) . ?
C2 C3 1.395(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.395(4) . ?
C7 C8 1.400(4) . ?
C8 C9 1.388(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.379(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.391(4) . ?
C13 C14 1.394(4) . ?
C14 C15 1.388(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.393(4) . ?
C19 C24 1.400(3) . ?
C20 C21 1.398(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.388(4) . ?
C25 C30 1.409(3) . ?
C26 C27 1.401(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.377(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.392(3) . ?
C31 C32 1.401(3) . ?
C32 C33 1.398(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.397(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.395(4) . ?
C37 C38 1.398(4) . ?
C38 C39 1.393(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(4) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.397(4) . ?
C43 C48 1.401(4) . ?
C44 C45 1.386(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.392(4) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.395(3) . ?
C49 C54 1.404(3) . ?
C50 C51 1.394(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.395(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.388(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.399(3) . ?
C55 C60 1.402(3) . ?
C56 C57 1.391(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.389(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.386(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.394(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.395(4) . ?
C61 C62 1.398(3) . ?
C62 C63 1.399(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.391(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.391(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.397(3) . ?
C67 C72 1.398(4) . ?
C68 C69 1.390(4) . ?
C68 H68 0.9500 . ?
C69 C70 1.382(4) . ?
C69 H69 0.9500 . ?
C70 C71 1.393(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.395(4) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
O25 C73 1.238(3) . ?
N1 C73 1.327(3) . ?
N1 C74 1.448(4) . ?
N1 C75 1.452(3) . ?
C73 H73 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O26 C76 1.241(3) . ?
N2 C76 1.323(3) . ?
N2 C77 1.443(3) . ?
N2 C78 1.453(3) . ?
C76 H76 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O27 C79 1.232(3) . ?
N3 C79 1.331(4) . ?
N3 C80 1.444(4) . ?
N3 C81 1.456(4) . ?
C79 H79 0.9500 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O28 C82 1.233(3) . ?
N4 C82 1.335(4) . ?
N4 C84 1.444(4) . ?
N4 C83 1.452(4) . ?
C82 H82 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?

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
O25 Rb1 O24 129.64(6) . . ?
O25 Rb1 O26 73.55(6) . 4_565 ?
O24 Rb1 O26 88.14(6) . 4_565 ?
O25 Rb1 O16 155.25(5) . . ?
O24 Rb1 O16 54.76(5) . . ?
O26 Rb1 O16 82.74(6) 4_565 . ?
O25 Rb1 O2 110.29(6) . . ?
O24 Rb1 O2 110.69(5) . . ?
O26 Rb1 O2 145.76(5) 4_565 . ?
O16 Rb1 O2 85.45(5) . . ?
O25 Rb1 O1 94.74(5) . . ?
O24 Rb1 O1 89.88(5) . . ?
O26 Rb1 O1 162.69(5) 4_565 . ?
O16 Rb1 O1 109.94(5) . . ?
O2 Rb1 O1 49.99(4) . . ?
O25 Rb1 O12 97.89(5) . . ?
O24 Rb1 O12 51.16(5) . . ?
O26 Rb1 O12 119.20(6) 4_565 . ?
O16 Rb1 O12 99.82(5) . . ?
O2 Rb1 O12 94.42(4) . . ?
O1 Rb1 O12 48.58(5) . . ?
O25 Rb1 O3 132.29(6) . . ?
O24 Rb1 O3 97.37(5) . . ?
O26 Rb1 O3 104.59(6) 4_565 . ?
O16 Rb1 O3 47.41(5) . . ?
O2 Rb1 O3 46.57(5) . . ?
O1 Rb1 O3 92.72(5) . . ?
O12 Rb1 O3 121.40(4) . . ?
O26 Rb2 O19 126.11(6) . . ?
O26 Rb2 O15 159.42(5) . . ?
O19 Rb2 O15 57.25(5) . . ?
O26 Rb2 O25 73.86(6) . 4_666 ?
O19 Rb2 O25 88.05(6) . 4_666 ?
O15 Rb2 O25 86.41(6) . 4_666 ?
O26 Rb2 O5 98.89(5) . . ?
O19 Rb2 O5 78.90(5) . . ?
O15 Rb2 O5 101.61(5) . . ?
O25 Rb2 O5 157.27(5) 4_666 . ?
O26 Rb2 O4 114.85(6) . . ?
O19 Rb2 O4 105.22(5) . . ?
O15 Rb2 O4 80.04(5) . . ?
O25 Rb2 O4 151.26(5) 4_666 . ?
O5 Rb2 O4 51.38(5) . . ?
O18 Rb3 O22 56.98(5) . . ?
O18 Rb3 O27 145.52(6) . . ?
O22 Rb3 O27 147.07(6) . . ?
O18 Rb3 O27 80.99(6) . 3_666 ?
O22 Rb3 O27 86.50(6) . 3_666 ?
O27 Rb3 O27 78.29(6) . 3_666 ?
O18 Rb3 O8 100.93(5) . . ?
O22 Rb3 O8 79.00(5) . . ?
O27 Rb3 O8 107.62(5) . . ?
O27 Rb3 O8 160.95(5) 3_666 . ?
O18 Rb3 O7 81.93(5) . . ?
O22 Rb3 O7 103.96(5) . . ?
O27 Rb3 O7 103.56(5) . . ?
O27 Rb3 O7 150.45(5) 3_666 . ?
O8 Rb3 O7 47.23(4) . . ?
O18 Rb3 O6 47.96(5) . . ?
O22 Rb3 O6 97.89(5) . . ?
O27 Rb3 O6 114.52(5) . . ?
O27 Rb3 O6 108.14(5) 3_666 . ?
O8 Rb3 O6 86.23(4) . . ?
O7 Rb3 O6 43.71(4) . . ?
O13 Rb4 O21 58.73(5) . . ?
O13 Rb4 O28 154.74(5) . . ?
O21 Rb4 O28 144.55(5) . . ?
O13 Rb4 O28 95.37(5) . 3_665 ?
O21 Rb4 O28 92.25(6) . 3_665 ?
O28 Rb4 O28 77.45(6) . 3_665 ?
O13 Rb4 O10 93.40(5) . . ?
O21 Rb4 O10 78.21(5) . . ?
O28 Rb4 O10 100.93(5) . . ?
O28 Rb4 O10 161.23(5) 3_665 . ?
O13 Rb4 O11 69.07(5) . . ?
O21 Rb4 O11 99.67(5) . . ?
O28 Rb4 O11 105.75(5) . . ?
O28 Rb4 O11 150.66(5) 3_665 . ?
O10 Rb4 O11 48.02(4) . . ?
O13 Cu1 O21 91.85(7) . . ?
O13 Cu1 O20 171.80(7) . . ?
O21 Cu1 O20 95.22(7) . . ?
O13 Cu1 O14 94.36(7) . . ?
O21 Cu1 O14 173.28(7) . . ?
O20 Cu1 O14 78.78(7) . . ?
O19 Cu2 O15 92.36(7) . . ?
O19 Cu2 O20 95.05(7) . . ?
O15 Cu2 O20 172.59(7) . . ?
O19 Cu2 O14 173.74(7) . . ?
O15 Cu2 O14 93.87(7) . . ?
O20 Cu2 O14 78.71(7) . . ?
O24 Cu3 O16 90.81(7) . . ?
O24 Cu3 O17 173.83(7) . . ?
O16 Cu3 O17 94.87(7) . . ?
O24 Cu3 O23 94.95(7) . . ?
O16 Cu3 O23 173.57(7) . . ?
O17 Cu3 O23 79.52(7) . . ?
O22 Cu4 O18 90.65(7) . . ?
O22 Cu4 O23 95.49(7) . . ?
O18 Cu4 O23 173.70(7) . . ?
O22 Cu4 O17 174.63(7) . . ?
O18 Cu4 O17 94.47(7) . . ?
O23 Cu4 O17 79.43(7) . . ?
O13 Si1 O12 114.32(10) . . ?
O13 Si1 O1 111.68(9) . . ?
O12 Si1 O1 105.47(10) . . ?
O13 Si1 C1 109.22(10) . . ?
O12 Si1 C1 105.75(11) . . ?
O1 Si1 C1 110.18(10) . . ?
O14 Si2 O1 111.46(9) . . ?
O14 Si2 O2 109.55(9) . . ?
O1 Si2 O2 105.57(9) . . ?
O14 Si2 C7 110.94(11) . . ?
O1 Si2 C7 107.99(11) . . ?
O2 Si2 C7 111.20(10) . . ?
O15 Si3 O3 112.84(10) . . ?
O15 Si3 O2 111.84(9) . . ?
O3 Si3 O2 106.70(10) . . ?
O15 Si3 C13 112.11(11) . . ?
O3 Si3 C13 105.18(11) . . ?
O2 Si3 C13 107.74(10) . . ?
O16 Si4 O3 112.16(11) . . ?
O16 Si4 O4 111.21(9) . . ?
O3 Si4 O4 108.33(10) . . ?
O16 Si4 C19 112.03(11) . . ?
O3 Si4 C19 104.71(11) . . ?
O4 Si4 C19 108.10(10) . . ?
O17 Si5 O4 112.04(9) . . ?
O17 Si5 O5 111.39(9) . . ?
O4 Si5 O5 104.01(9) . . ?
O17 Si5 C25 113.64(11) . . ?
O4 Si5 C25 109.43(10) . . ?
O5 Si5 C25 105.72(10) . . ?
O18 Si6 O6 114.12(11) . . ?
O18 Si6 O5 110.17(9) . . ?
O6 Si6 O5 107.26(10) . . ?
O18 Si6 C31 109.87(11) . . ?
O6 Si6 C31 104.16(11) . . ?
O5 Si6 C31 111.12(10) . . ?
O19 Si7 O6 112.83(10) . . ?
O19 Si7 O7 113.74(9) . . ?
O6 Si7 O7 104.96(10) . . ?
O19 Si7 C37 111.62(11) . . ?
O6 Si7 C37 105.92(11) . . ?
O7 Si7 C37 107.19(11) . . ?
O20 Si8 O7 109.41(9) . . ?
O20 Si8 O8 111.00(9) . . ?
O7 Si8 O8 105.51(9) . . ?
O20 Si8 C43 111.60(10) . . ?
O7 Si8 C43 110.49(10) . . ?
O8 Si8 C43 108.66(10) . . ?
O21 Si9 O9 113.75(10) . . ?
O21 Si9 O8 111.17(9) . . ?
O9 Si9 O8 106.23(10) . . ?
O21 Si9 C49 110.88(11) . . ?
O9 Si9 C49 105.84(10) . . ?
O8 Si9 C49 108.66(10) . . ?
O22 Si10 O9 113.63(10) . . ?
O22 Si10 O10 111.76(9) . . ?
O9 Si10 O10 106.54(10) . . ?
O22 Si10 C55 109.99(11) . . ?
O9 Si10 C55 105.89(10) . . ?
O10 Si10 C55 108.74(10) . . ?
O23 Si11 O10 110.91(9) . . ?
O23 Si11 O11 109.62(9) . . ?
O10 Si11 O11 106.29(9) . . ?
O23 Si11 C61 111.42(10) . . ?
O10 Si11 C61 109.21(10) . . ?
O11 Si11 C61 109.25(10) . . ?
O24 Si12 O12 111.30(10) . . ?
O24 Si12 O11 112.81(9) . . ?
O12 Si12 O11 107.57(9) . . ?
O24 Si12 C67 110.21(10) . . ?
O12 Si12 C67 105.94(10) . . ?
O11 Si12 C67 108.72(10) . . ?
Si2 O1 Si1 128.39(11) . . ?
Si2 O1 Rb1 97.88(8) . . ?
Si1 O1 Rb1 104.48(8) . . ?
Si2 O2 Si3 126.64(10) . . ?
Si2 O2 Rb1 101.20(7) . . ?
Si3 O2 Rb1 112.89(9) . . ?
Si4 O3 Si3 151.92(14) . . ?
Si4 O3 Rb1 85.74(8) . . ?
Si3 O3 Rb1 93.82(8) . . ?
Si5 O4 Si4 128.29(11) . . ?
Si5 O4 Rb2 100.45(7) . . ?
Si4 O4 Rb2 118.57(9) . . ?
Si5 O5 Si6 127.34(11) . . ?
Si5 O5 Rb2 103.62(8) . . ?
Si6 O5 Rb2 121.71(9) . . ?
Si6 O6 Si7 149.74(12) . . ?
Si6 O6 Rb3 79.25(8) . . ?
Si7 O6 Rb3 102.48(9) . . ?
Si8 O7 Si7 128.80(11) . . ?
Si8 O7 Rb3 94.25(8) . . ?
Si7 O7 Rb3 108.82(8) . . ?
Si8 O8 Si9 123.23(11) . . ?
Si8 O8 Rb3 108.89(8) . . ?
Si9 O8 Rb3 117.45(8) . . ?
Si10 O9 Si9 143.02(13) . . ?
Si11 O10 Si10 127.46(11) . . ?
Si11 O10 Rb4 105.75(8) . . ?
Si10 O10 Rb4 115.48(8) . . ?
Si11 O11 Si12 126.61(10) . . ?
Si11 O11 Rb4 98.63(8) . . ?
Si12 O11 Rb4 123.74(8) . . ?
Si1 O12 Si12 144.34(12) . . ?
Si1 O12 Rb1 101.11(8) . . ?
Si12 O12 Rb1 89.15(8) . . ?
Si1 O13 Cu1 135.61(11) . . ?
Si1 O13 Rb4 118.51(9) . . ?
Cu1 O13 Rb4 104.22(7) . . ?
Si2 O14 Cu2 128.55(10) . . ?
Si2 O14 Cu1 128.71(9) . . ?
Cu2 O14 Cu1 100.66(7) . . ?
Si3 O15 Cu2 133.24(10) . . ?
Si3 O15 Rb2 113.22(9) . . ?
Cu2 O15 Rb2 99.63(6) . . ?
Si4 O16 Cu3 133.35(11) . . ?
Si4 O16 Rb1 107.81(9) . . ?
Cu3 O16 Rb1 99.11(7) . . ?
Si5 O17 Cu3 130.44(10) . . ?
Si5 O17 Cu4 129.36(9) . . ?
Cu3 O17 Cu4 99.62(7) . . ?
Si6 O18 Cu4 134.59(11) . . ?
Si6 O18 Rb3 108.32(9) . . ?
Cu4 O18 Rb3 103.77(7) . . ?
Si7 O19 Cu2 130.56(11) . . ?
Si7 O19 Rb2 113.82(9) . . ?
Cu2 O19 Rb2 100.26(7) . . ?
Si8 O20 Cu1 125.93(10) . . ?
Si8 O20 Cu2 132.50(10) . . ?
Cu1 O20 Cu2 100.88(7) . . ?
Si9 O21 Cu1 133.12(11) . . ?
Si9 O21 Rb4 111.38(9) . . ?
Cu1 O21 Rb4 102.26(7) . . ?
Si10 O22 Cu4 134.19(11) . . ?
Si10 O22 Rb3 111.80(9) . . ?
Cu4 O22 Rb3 103.28(7) . . ?
Si11 O23 Cu4 129.85(10) . . ?
Si11 O23 Cu3 130.14(10) . . ?
Cu4 O23 Cu3 99.98(7) . . ?
Si12 O24 Cu3 131.40(10) . . ?
Si12 O24 Rb1 102.16(8) . . ?
Cu3 O24 Rb1 101.66(7) . . ?
C2 C1 C6 117.5(2) . . ?
C2 C1 Si1 122.36(19) . . ?
C6 C1 Si1 119.73(19) . . ?
C1 C2 C3 121.2(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 121.5(3) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C12 C7 C8 117.3(3) . . ?
C12 C7 Si2 121.2(2) . . ?
C8 C7 Si2 121.4(2) . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 119.7(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 121.5(3) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C18 C13 C14 117.2(2) . . ?
C18 C13 Si3 122.2(2) . . ?
C14 C13 Si3 120.5(2) . . ?
C15 C14 C13 121.8(3) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.2(3) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 121.1(3) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C24 117.7(2) . . ?
C20 C19 Si4 122.41(19) . . ?
C24 C19 Si4 119.83(19) . . ?
C19 C20 C21 121.4(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C22 C21 C20 119.5(3) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C19 121.5(3) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C26 C25 C30 117.5(2) . . ?
C26 C25 Si5 122.6(2) . . ?
C30 C25 Si5 119.3(2) . . ?
C25 C26 C27 121.5(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 119.8(3) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C25 121.3(3) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C36 C31 C32 118.1(2) . . ?
C36 C31 Si6 121.57(18) . . ?
C32 C31 Si6 120.31(19) . . ?
C33 C32 C31 121.0(2) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C34 C33 C32 119.8(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C36 119.5(3) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C31 C36 C35 121.3(2) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C42 C37 C38 117.4(2) . . ?
C42 C37 Si7 121.1(2) . . ?
C38 C37 Si7 121.38(19) . . ?
C39 C38 C37 121.4(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 119.5(3) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.3(3) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 121.3(3) . . ?
C41 C42 H42 119.4 . . ?
C37 C42 H42 119.4 . . ?
C44 C43 C48 116.9(2) . . ?
C44 C43 Si8 121.9(2) . . ?
C48 C43 Si8 121.22(19) . . ?
C45 C44 C43 122.0(3) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C46 C45 C44 120.0(3) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 119.7(3) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 H46 120.2 . . ?
C46 C47 C48 119.8(3) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C43 121.7(3) . . ?
C47 C48 H48 119.1 . . ?
C43 C48 H48 119.1 . . ?
C50 C49 C54 117.4(2) . . ?
C50 C49 Si9 121.47(19) . . ?
C54 C49 Si9 121.13(19) . . ?
C51 C50 C49 121.4(2) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C52 C51 C50 120.2(3) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C53 119.6(3) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C54 C53 C52 119.9(2) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C49 121.5(2) . . ?
C53 C54 H54 119.2 . . ?
C49 C54 H54 119.2 . . ?
C56 C55 C60 117.4(2) . . ?
C56 C55 Si10 122.04(19) . . ?
C60 C55 Si10 120.57(19) . . ?
C57 C56 C55 121.6(2) . . ?
C57 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C58 C57 C56 120.0(2) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C59 C58 C57 119.5(2) . . ?
C59 C58 H58 120.2 . . ?
C57 C58 H58 120.2 . . ?
C58 C59 C60 120.3(2) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C59 C60 C55 121.2(2) . . ?
C59 C60 H60 119.4 . . ?
C55 C60 H60 119.4 . . ?
C66 C61 C62 117.5(2) . . ?
C66 C61 Si11 119.43(19) . . ?
C62 C61 Si11 122.95(19) . . ?
C61 C62 C63 121.2(2) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C64 C63 C62 120.1(3) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C64 C65 119.4(3) . . ?
C63 C64 H64 120.3 . . ?
C65 C64 H64 120.3 . . ?
C64 C65 C66 120.0(3) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 121.7(3) . . ?
C65 C66 H66 119.2 . . ?
C61 C66 H66 119.2 . . ?
C68 C67 C72 117.3(2) . . ?
C68 C67 Si12 122.07(19) . . ?
C72 C67 Si12 120.58(19) . . ?
C69 C68 C67 121.7(3) . . ?
C69 C68 H68 119.2 . . ?
C67 C68 H68 119.2 . . ?
C70 C69 C68 120.3(3) . . ?
C70 C69 H69 119.9 . . ?
C68 C69 H69 119.9 . . ?
C69 C70 C71 119.4(3) . . ?
C69 C70 H70 120.3 . . ?
C71 C70 H70 120.3 . . ?
C70 C71 C72 120.1(3) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 C67 121.3(3) . . ?
C71 C72 H72 119.3 . . ?
C67 C72 H72 119.3 . . ?
C73 O25 Rb1 156.59(18) . . ?
C73 O25 Rb2 97.12(16) . 4_565 ?
Rb1 O25 Rb2 105.99(7) . 4_565 ?
C73 N1 C74 121.3(2) . . ?
C73 N1 C75 121.1(2) . . ?
C74 N1 C75 117.5(2) . . ?
O25 C73 N1 125.2(3) . . ?
O25 C73 H73 117.4 . . ?
N1 C73 H73 117.4 . . ?
N1 C74 H74A 109.5 . . ?
N1 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N1 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N1 C75 H75A 109.5 . . ?
N1 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
N1 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C76 O26 Rb2 153.06(18) . . ?
C76 O26 Rb1 101.06(16) . 4_666 ?
Rb2 O26 Rb1 105.84(6) . 4_666 ?
C76 N2 C77 122.6(2) . . ?
C76 N2 C78 121.2(2) . . ?
C77 N2 C78 116.1(2) . . ?
O26 C76 N2 125.2(2) . . ?
O26 C76 H76 117.4 . . ?
N2 C76 H76 117.4 . . ?
N2 C77 H77A 109.5 . . ?
N2 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N2 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N2 C78 H78A 109.5 . . ?
N2 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N2 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C79 O27 Rb3 141.21(18) . . ?
C79 O27 Rb3 109.17(17) . 3_666 ?
Rb3 O27 Rb3 101.70(6) . 3_666 ?
C79 N3 C80 120.6(3) . . ?
C79 N3 C81 121.0(3) . . ?
C80 N3 C81 118.4(3) . . ?
O27 C79 N3 125.0(3) . . ?
O27 C79 H79 117.5 . . ?
N3 C79 H79 117.5 . . ?
N3 C80 H80A 109.5 . . ?
N3 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
N3 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
N3 C81 H81A 109.5 . . ?
N3 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N3 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 O28 Rb4 122.63(16) . . ?
C82 O28 Rb4 125.17(17) . 3_665 ?
Rb4 O28 Rb4 102.55(6) . 3_665 ?
C82 N4 C84 122.3(3) . . ?
C82 N4 C83 120.7(2) . . ?
C84 N4 C83 116.7(3) . . ?
O28 C82 N4 125.3(3) . . ?
O28 C82 H82 117.3 . . ?
N4 C82 H82 117.3 . . ?
N4 C83 H83A 109.5 . . ?
N4 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
N4 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N4 C84 H84A 109.5 . . ?
N4 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
N4 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?

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
O14 Si2 O1 Si1 17.90(17) . . . . ?
O2 Si2 O1 Si1 136.77(13) . . . . ?
C7 Si2 O1 Si1 -104.20(15) . . . . ?
O14 Si2 O1 Rb1 -97.69(9) . . . . ?
O2 Si2 O1 Rb1 21.18(9) . . . . ?
C7 Si2 O1 Rb1 140.21(9) . . . . ?
O13 Si1 O1 Si2 6.30(17) . . . . ?
O12 Si1 O1 Si2 -118.44(14) . . . . ?
C1 Si1 O1 Si2 127.87(14) . . . . ?
O13 Si1 O1 Rb1 118.97(9) . . . . ?
O12 Si1 O1 Rb1 -5.77(9) . . . . ?
C1 Si1 O1 Rb1 -119.46(9) . . . . ?
O14 Si2 O2 Si3 -31.82(16) . . . . ?
O1 Si2 O2 Si3 -151.95(13) . . . . ?
C7 Si2 O2 Si3 91.18(15) . . . . ?
O14 Si2 O2 Rb1 98.09(9) . . . . ?
O1 Si2 O2 Rb1 -22.05(9) . . . . ?
C7 Si2 O2 Rb1 -138.92(9) . . . . ?
O15 Si3 O2 Si2 0.17(17) . . . . ?
O3 Si3 O2 Si2 124.01(14) . . . . ?
C13 Si3 O2 Si2 -123.46(14) . . . . ?
O15 Si3 O2 Rb1 -125.06(9) . . . . ?
O3 Si3 O2 Rb1 -1.21(11) . . . . ?
C13 Si3 O2 Rb1 111.31(10) . . . . ?
O16 Si4 O3 Si3 67.5(3) . . . . ?
O4 Si4 O3 Si3 -55.6(3) . . . . ?
C19 Si4 O3 Si3 -170.8(3) . . . . ?
O16 Si4 O3 Rb1 -22.63(9) . . . . ?
O4 Si4 O3 Rb1 -145.75(7) . . . . ?
C19 Si4 O3 Rb1 99.08(9) . . . . ?
O15 Si3 O3 Si4 36.1(3) . . . . ?
O2 Si3 O3 Si4 -87.1(3) . . . . ?
C13 Si3 O3 Si4 158.6(3) . . . . ?
O15 Si3 O3 Rb1 124.19(8) . . . . ?
O2 Si3 O3 Rb1 0.97(9) . . . . ?
C13 Si3 O3 Rb1 -113.30(9) . . . . ?
O17 Si5 O4 Si4 -26.13(17) . . . . ?
O5 Si5 O4 Si4 -146.56(13) . . . . ?
C25 Si5 O4 Si4 100.85(15) . . . . ?
O17 Si5 O4 Rb2 113.80(9) . . . . ?
O5 Si5 O4 Rb2 -6.64(9) . . . . ?
C25 Si5 O4 Rb2 -119.23(9) . . . . ?
O16 Si4 O4 Si5 3.29(17) . . . . ?
O3 Si4 O4 Si5 126.98(14) . . . . ?
C19 Si4 O4 Si5 -120.09(14) . . . . ?
O16 Si4 O4 Rb2 -130.58(10) . . . . ?
O3 Si4 O4 Rb2 -6.89(12) . . . . ?
C19 Si4 O4 Rb2 106.04(11) . . . . ?
O17 Si5 O5 Si6 35.95(16) . . . . ?
O4 Si5 O5 Si6 156.83(12) . . . . ?
C25 Si5 O5 Si6 -87.94(15) . . . . ?
O17 Si5 O5 Rb2 -113.96(9) . . . . ?
O4 Si5 O5 Rb2 6.91(9) . . . . ?
C25 Si5 O5 Rb2 122.15(10) . . . . ?
O18 Si6 O5 Si5 -13.27(17) . . . . ?
O6 Si6 O5 Si5 -138.02(13) . . . . ?
C31 Si6 O5 Si5 108.74(14) . . . . ?
O18 Si6 O5 Rb2 131.79(10) . . . . ?
O6 Si6 O5 Rb2 7.04(12) . . . . ?
C31 Si6 O5 Rb2 -106.20(11) . . . . ?
O18 Si6 O6 Si7 -69.4(3) . . . . ?
O5 Si6 O6 Si7 52.9(3) . . . . ?
C31 Si6 O6 Si7 170.8(3) . . . . ?
O18 Si6 O6 Rb3 26.94(9) . . . . ?
O5 Si6 O6 Rb3 149.26(7) . . . . ?
C31 Si6 O6 Rb3 -92.87(8) . . . . ?
O19 Si7 O6 Si6 -32.8(3) . . . . ?
O7 Si7 O6 Si6 91.6(3) . . . . ?
C37 Si7 O6 Si6 -155.2(3) . . . . ?
O19 Si7 O6 Rb3 -122.78(8) . . . . ?
O7 Si7 O6 Rb3 1.59(9) . . . . ?
C37 Si7 O6 Rb3 114.82(9) . . . . ?
O20 Si8 O7 Si7 16.33(17) . . . . ?
O8 Si8 O7 Si7 135.81(14) . . . . ?
C43 Si8 O7 Si7 -106.92(16) . . . . ?
O20 Si8 O7 Rb3 -102.01(8) . . . . ?
O8 Si8 O7 Rb3 17.46(9) . . . . ?
C43 Si8 O7 Rb3 134.73(9) . . . . ?
O19 Si7 O7 Si8 10.08(18) . . . . ?
O6 Si7 O7 Si8 -113.71(15) . . . . ?
C37 Si7 O7 Si8 133.96(15) . . . . ?
O19 Si7 O7 Rb3 122.07(9) . . . . ?
O6 Si7 O7 Rb3 -1.72(10) . . . . ?
C37 Si7 O7 Rb3 -114.05(10) . . . . ?
O20 Si8 O8 Si9 -46.17(15) . . . . ?
O7 Si8 O8 Si9 -164.59(12) . . . . ?
C43 Si8 O8 Si9 76.91(15) . . . . ?
O20 Si8 O8 Rb3 97.59(9) . . . . ?
O7 Si8 O8 Rb3 -20.83(10) . . . . ?
C43 Si8 O8 Rb3 -139.33(9) . . . . ?
O21 Si9 O8 Si8 14.79(16) . . . . ?
O9 Si9 O8 Si8 139.02(12) . . . . ?
C49 Si9 O8 Si8 -107.50(14) . . . . ?
O21 Si9 O8 Rb3 -126.14(9) . . . . ?
O9 Si9 O8 Rb3 -1.91(11) . . . . ?
C49 Si9 O8 Rb3 111.57(10) . . . . ?
O22 Si10 O9 Si9 51.8(2) . . . . ?
O10 Si10 O9 Si9 -71.7(2) . . . . ?
C55 Si10 O9 Si9 172.69(19) . . . . ?
O21 Si9 O9 Si10 51.2(2) . . . . ?
O8 Si9 O9 Si10 -71.4(2) . . . . ?
C49 Si9 O9 Si10 173.16(19) . . . . ?
O23 Si11 O10 Si10 -33.34(16) . . . . ?
O11 Si11 O10 Si10 -152.43(12) . . . . ?
C61 Si11 O10 Si10 89.82(15) . . . . ?
Rb4 Si11 O10 Si10 -141.20(16) . . . . ?
O23 Si11 O10 Rb4 107.85(9) . . . . ?
O11 Si11 O10 Rb4 -11.23(10) . . . . ?
C61 Si11 O10 Rb4 -128.98(9) . . . . ?
O22 Si10 O10 Si11 11.77(17) . . . . ?
O9 Si10 O10 Si11 136.43(13) . . . . ?
C55 Si10 O10 Si11 -109.84(15) . . . . ?
O22 Si10 O10 Rb4 -126.31(9) . . . . ?
O9 Si10 O10 Rb4 -1.64(11) . . . . ?
C55 Si10 O10 Rb4 112.08(10) . . . . ?
O23 Si11 O11 Si12 34.77(16) . . . . ?
O10 Si11 O11 Si12 154.70(12) . . . . ?
C61 Si11 O11 Si12 -87.58(15) . . . . ?
O23 Si11 O11 Rb4 -109.59(8) . . . . ?
O10 Si11 O11 Rb4 10.35(9) . . . . ?
C61 Si11 O11 Rb4 128.07(9) . . . . ?
O24 Si12 O11 Si11 -7.83(17) . . . . ?
O12 Si12 O11 Si11 -130.97(13) . . . . ?
C67 Si12 O11 Si11 114.73(14) . . . . ?
O24 Si12 O11 Rb4 128.31(10) . . . . ?
O12 Si12 O11 Rb4 5.18(12) . . . . ?
C67 Si12 O11 Rb4 -109.12(11) . . . . ?
O13 Si1 O12 Si12 -13.2(2) . . . . ?
O1 Si1 O12 Si12 109.9(2) . . . . ?
C1 Si1 O12 Si12 -133.4(2) . . . . ?
O13 Si1 O12 Rb1 -117.55(8) . . . . ?
O1 Si1 O12 Rb1 5.52(9) . . . . ?
C1 Si1 O12 Rb1 122.26(9) . . . . ?
O24 Si12 O12 Si1 -85.7(2) . . . . ?
O11 Si12 O12 Si1 38.3(2) . . . . ?
C67 Si12 O12 Si1 154.5(2) . . . . ?
O24 Si12 O12 Rb1 22.34(9) . . . . ?
O11 Si12 O12 Rb1 146.39(7) . . . . ?
C67 Si12 O12 Rb1 -97.47(9) . . . . ?
O12 Si1 O13 Cu1 102.05(17) . . . . ?
O1 Si1 O13 Cu1 -17.6(2) . . . . ?
C1 Si1 O13 Cu1 -139.72(16) . . . . ?
O12 Si1 O13 Rb4 -60.62(13) . . . . ?
O1 Si1 O13 Rb4 179.73(9) . . . . ?
C1 Si1 O13 Rb4 57.61(13) . . . . ?
O21 Cu1 O13 Si1 -179.21(17) . . . . ?
O14 Cu1 O13 Si1 3.35(17) . . . . ?
O21 Cu1 O13 Rb4 -14.87(8) . . . . ?
O14 Cu1 O13 Rb4 167.68(7) . . . . ?
O1 Si2 O14 Cu2 161.64(12) . . . . ?
O2 Si2 O14 Cu2 45.17(15) . . . . ?
C7 Si2 O14 Cu2 -77.98(15) . . . . ?
O1 Si2 O14 Cu1 -38.05(16) . . . . ?
O2 Si2 O14 Cu1 -154.52(12) . . . . ?
C7 Si2 O14 Cu1 82.33(15) . . . . ?
O3 Si3 O15 Cu2 -91.81(16) . . . . ?
O2 Si3 O15 Cu2 28.51(18) . . . . ?
C13 Si3 O15 Cu2 149.65(14) . . . . ?
O3 Si3 O15 Rb2 38.98(12) . . . . ?
O2 Si3 O15 Rb2 159.30(8) . . . . ?
C13 Si3 O15 Rb2 -79.56(12) . . . . ?
O3 Si4 O16 Cu3 -93.57(17) . . . . ?
O4 Si4 O16 Cu3 27.90(19) . . . . ?
C19 Si4 O16 Cu3 149.01(15) . . . . ?
O3 Si4 O16 Rb1 28.57(12) . . . . ?
O4 Si4 O16 Rb1 150.05(8) . . . . ?
C19 Si4 O16 Rb1 -88.85(11) . . . . ?
O4 Si5 O17 Cu3 25.31(17) . . . . ?
O5 Si5 O17 Cu3 141.36(12) . . . . ?
C25 Si5 O17 Cu3 -99.36(15) . . . . ?
O4 Si5 O17 Cu4 -144.21(12) . . . . ?
O5 Si5 O17 Cu4 -28.16(16) . . . . ?
C25 Si5 O17 Cu4 91.12(15) . . . . ?
O6 Si6 O18 Cu4 96.24(17) . . . . ?
O5 Si6 O18 Cu4 -24.5(2) . . . . ?
C31 Si6 O18 Cu4 -147.22(16) . . . . ?
O6 Si6 O18 Rb3 -36.48(12) . . . . ?
O5 Si6 O18 Rb3 -157.20(8) . . . . ?
C31 Si6 O18 Rb3 80.06(12) . . . . ?
O22 Cu4 O18 Si6 -153.96(17) . . . . ?
O17 Cu4 O18 Si6 27.65(17) . . . . ?
O22 Cu4 O18 Rb3 -19.85(8) . . . . ?
O17 Cu4 O18 Rb3 161.76(7) . . . . ?
O6 Si7 O19 Cu2 89.26(16) . . . . ?
O7 Si7 O19 Cu2 -30.16(18) . . . . ?
C37 Si7 O19 Cu2 -151.60(14) . . . . ?
O6 Si7 O19 Rb2 -40.11(13) . . . . ?
O7 Si7 O19 Rb2 -159.53(8) . . . . ?
C37 Si7 O19 Rb2 79.03(12) . . . . ?
O7 Si8 O20 Cu1 160.14(11) . . . . ?
O8 Si8 O20 Cu1 44.11(15) . . . . ?
C43 Si8 O20 Cu1 -77.26(15) . . . . ?
O7 Si8 O20 Cu2 -31.22(17) . . . . ?
O8 Si8 O20 Cu2 -147.26(13) . . . . ?
C43 Si8 O20 Cu2 91.37(16) . . . . ?
O9 Si9 O21 Cu1 -93.85(16) . . . . ?
O8 Si9 O21 Cu1 26.00(18) . . . . ?
C49 Si9 O21 Cu1 147.00(14) . . . . ?
O9 Si9 O21 Rb4 38.91(12) . . . . ?
O8 Si9 O21 Rb4 158.76(8) . . . . ?
C49 Si9 O21 Rb4 -80.24(11) . . . . ?
O13 Cu1 O21 Si9 150.09(15) . . . . ?
O20 Cu1 O21 Si9 -25.75(16) . . . . ?
O13 Cu1 O21 Rb4 14.49(8) . . . . ?
O20 Cu1 O21 Rb4 -161.35(7) . . . . ?
O9 Si10 O22 Cu4 -101.48(16) . . . . ?
O10 Si10 O22 Cu4 19.13(19) . . . . ?
C55 Si10 O22 Cu4 140.01(15) . . . . ?
O9 Si10 O22 Rb3 35.73(12) . . . . ?
O10 Si10 O22 Rb3 156.34(8) . . . . ?
C55 Si10 O22 Rb3 -82.78(11) . . . . ?
O18 Cu4 O22 Si10 159.30(16) . . . . ?
O23 Cu4 O22 Si10 -19.33(17) . . . . ?
O18 Cu4 O22 Rb3 19.69(8) . . . . ?
O23 Cu4 O22 Rb3 -158.94(7) . . . . ?
O10 Si11 O23 Cu4 31.00(16) . . . . ?
O11 Si11 O23 Cu4 148.07(12) . . . . ?
C61 Si11 O23 Cu4 -90.88(15) . . . . ?
O10 Si11 O23 Cu3 -151.05(12) . . . . ?
O11 Si11 O23 Cu3 -33.98(16) . . . . ?
C61 Si11 O23 Cu3 87.07(15) . . . . ?
O12 Si12 O24 Cu3 92.21(15) . . . . ?
O11 Si12 O24 Cu3 -28.82(17) . . . . ?
C67 Si12 O24 Cu3 -150.55(14) . . . . ?
O12 Si12 O24 Rb1 -25.55(10) . . . . ?
O11 Si12 O24 Rb1 -146.58(8) . . . . ?
C67 Si12 O24 Rb1 91.69(10) . . . . ?
O16 Cu3 O24 Si12 -150.08(15) . . . . ?
O23 Cu3 O24 Si12 27.04(15) . . . . ?
O16 Cu3 O24 Rb1 -32.13(8) . . . . ?
O23 Cu3 O24 Rb1 145.00(7) . . . . ?
O13 Si1 C1 C2 84.5(2) . . . . ?
O12 Si1 C1 C2 -152.0(2) . . . . ?
O1 Si1 C1 C2 -38.5(2) . . . . ?
O13 Si1 C1 C6 -88.4(2) . . . . ?
O12 Si1 C1 C6 35.1(2) . . . . ?
O1 Si1 C1 C6 148.61(19) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
Si1 C1 C2 C3 -173.7(2) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C4 C5 C6 C1 1.5(4) . . . . ?
C2 C1 C6 C5 -0.6(4) . . . . ?
Si1 C1 C6 C5 172.7(2) . . . . ?
O14 Si2 C7 C12 27.6(2) . . . . ?
O1 Si2 C7 C12 150.0(2) . . . . ?
O2 Si2 C7 C12 -94.6(2) . . . . ?
O14 Si2 C7 C8 -148.3(2) . . . . ?
O1 Si2 C7 C8 -25.9(2) . . . . ?
O2 Si2 C7 C8 89.5(2) . . . . ?
C12 C7 C8 C9 -2.3(4) . . . . ?
Si2 C7 C8 C9 173.7(2) . . . . ?
C7 C8 C9 C10 1.0(4) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C9 C10 C11 C12 -1.4(4) . . . . ?
C10 C11 C12 C7 -0.1(4) . . . . ?
C8 C7 C12 C11 1.9(4) . . . . ?
Si2 C7 C12 C11 -174.2(2) . . . . ?
O15 Si3 C13 C18 -104.2(2) . . . . ?
O3 Si3 C13 C18 132.8(2) . . . . ?
O2 Si3 C13 C18 19.3(3) . . . . ?
O15 Si3 C13 C14 73.8(2) . . . . ?
O3 Si3 C13 C14 -49.2(2) . . . . ?
O2 Si3 C13 C14 -162.7(2) . . . . ?
C18 C13 C14 C15 1.8(4) . . . . ?
Si3 C13 C14 C15 -176.3(2) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C14 C15 C16 C17 -0.7(5) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C14 C13 C18 C17 -1.7(4) . . . . ?
Si3 C13 C18 C17 176.3(2) . . . . ?
C16 C17 C18 C13 0.5(5) . . . . ?
O16 Si4 C19 C20 -101.1(2) . . . . ?
O3 Si4 C19 C20 137.1(2) . . . . ?
O4 Si4 C19 C20 21.7(2) . . . . ?
O16 Si4 C19 C24 76.1(2) . . . . ?
O3 Si4 C19 C24 -45.7(2) . . . . ?
O4 Si4 C19 C24 -161.05(19) . . . . ?
C24 C19 C20 C21 -1.3(4) . . . . ?
Si4 C19 C20 C21 175.9(2) . . . . ?
C19 C20 C21 C22 -0.4(4) . . . . ?
C20 C21 C22 C23 1.2(4) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C22 C23 C24 C19 -1.4(4) . . . . ?
C20 C19 C24 C23 2.2(4) . . . . ?
Si4 C19 C24 C23 -175.1(2) . . . . ?
O17 Si5 C25 C26 -14.5(3) . . . . ?
O4 Si5 C25 C26 -140.5(2) . . . . ?
O5 Si5 C25 C26 108.0(2) . . . . ?
O17 Si5 C25 C30 175.23(19) . . . . ?
O4 Si5 C25 C30 49.2(2) . . . . ?
O5 Si5 C25 C30 -62.3(2) . . . . ?
C30 C25 C26 C27 1.3(4) . . . . ?
Si5 C25 C26 C27 -169.1(2) . . . . ?
C25 C26 C27 C28 0.3(5) . . . . ?
C26 C27 C28 C29 -1.7(5) . . . . ?
C27 C28 C29 C30 1.4(5) . . . . ?
C28 C29 C30 C25 0.3(4) . . . . ?
C26 C25 C30 C29 -1.7(4) . . . . ?
Si5 C25 C30 C29 169.1(2) . . . . ?
O18 Si6 C31 C36 70.3(2) . . . . ?
O6 Si6 C31 C36 -167.1(2) . . . . ?
O5 Si6 C31 C36 -51.9(2) . . . . ?
O18 Si6 C31 C32 -106.8(2) . . . . ?
O6 Si6 C31 C32 15.8(2) . . . . ?
O5 Si6 C31 C32 131.0(2) . . . . ?
C36 C31 C32 C33 0.0(4) . . . . ?
Si6 C31 C32 C33 177.2(2) . . . . ?
C31 C32 C33 C34 1.0(4) . . . . ?
C32 C33 C34 C35 -1.3(4) . . . . ?
C33 C34 C35 C36 0.7(4) . . . . ?
C32 C31 C36 C35 -0.6(4) . . . . ?
Si6 C31 C36 C35 -177.8(2) . . . . ?
C34 C35 C36 C31 0.3(4) . . . . ?
O19 Si7 C37 C42 149.5(2) . . . . ?
O6 Si7 C37 C42 -87.4(2) . . . . ?
O7 Si7 C37 C42 24.3(2) . . . . ?
O19 Si7 C37 C38 -33.1(3) . . . . ?
O6 Si7 C37 C38 90.0(2) . . . . ?
O7 Si7 C37 C38 -158.3(2) . . . . ?
C42 C37 C38 C39 -0.1(4) . . . . ?
Si7 C37 C38 C39 -177.6(2) . . . . ?
C37 C38 C39 C40 0.9(4) . . . . ?
C38 C39 C40 C41 -0.5(5) . . . . ?
C39 C40 C41 C42 -0.6(5) . . . . ?
C40 C41 C42 C37 1.4(5) . . . . ?
C38 C37 C42 C41 -1.0(4) . . . . ?
Si7 C37 C42 C41 176.5(2) . . . . ?
O20 Si8 C43 C44 -27.2(2) . . . . ?
O7 Si8 C43 C44 94.8(2) . . . . ?
O8 Si8 C43 C44 -149.90(19) . . . . ?
O20 Si8 C43 C48 152.75(19) . . . . ?
O7 Si8 C43 C48 -85.3(2) . . . . ?
O8 Si8 C43 C48 30.0(2) . . . . ?
C48 C43 C44 C45 0.8(4) . . . . ?
Si8 C43 C44 C45 -179.3(2) . . . . ?
C43 C44 C45 C46 0.9(4) . . . . ?
C44 C45 C46 C47 -2.1(4) . . . . ?
C45 C46 C47 C48 1.5(4) . . . . ?
C46 C47 C48 C43 0.1(4) . . . . ?
C44 C43 C48 C47 -1.3(4) . . . . ?
Si8 C43 C48 C47 178.8(2) . . . . ?
O21 Si9 C49 C50 6.2(2) . . . . ?
O9 Si9 C49 C50 -117.6(2) . . . . ?
O8 Si9 C49 C50 128.7(2) . . . . ?
O21 Si9 C49 C54 -173.72(19) . . . . ?
O9 Si9 C49 C54 62.5(2) . . . . ?
O8 Si9 C49 C54 -51.3(2) . . . . ?
C54 C49 C50 C51 0.5(4) . . . . ?
Si9 C49 C50 C51 -179.5(2) . . . . ?
C49 C50 C51 C52 -0.1(4) . . . . ?
C50 C51 C52 C53 -0.3(4) . . . . ?
C51 C52 C53 C54 0.4(4) . . . . ?
C52 C53 C54 C49 0.0(4) . . . . ?
C50 C49 C54 C53 -0.4(4) . . . . ?
Si9 C49 C54 C53 179.5(2) . . . . ?
O22 Si10 C55 C56 -165.23(19) . . . . ?
O9 Si10 C55 C56 71.6(2) . . . . ?
O10 Si10 C55 C56 -42.5(2) . . . . ?
O22 Si10 C55 C60 14.0(2) . . . . ?
O9 Si10 C55 C60 -109.2(2) . . . . ?
O10 Si10 C55 C60 136.7(2) . . . . ?
C60 C55 C56 C57 0.0(4) . . . . ?
Si10 C55 C56 C57 179.2(2) . . . . ?
C55 C56 C57 C58 -0.6(4) . . . . ?
C56 C57 C58 C59 0.9(4) . . . . ?
C57 C58 C59 C60 -0.5(4) . . . . ?
C58 C59 C60 C55 -0.1(4) . . . . ?
C56 C55 C60 C59 0.4(4) . . . . ?
Si10 C55 C60 C59 -178.9(2) . . . . ?
O23 Si11 C61 C66 -62.0(2) . . . . ?
O10 Si11 C61 C66 175.10(18) . . . . ?
O11 Si11 C61 C66 59.2(2) . . . . ?
O23 Si11 C61 C62 113.9(2) . . . . ?
O10 Si11 C61 C62 -9.0(2) . . . . ?
O11 Si11 C61 C62 -124.8(2) . . . . ?
C66 C61 C62 C63 3.0(4) . . . . ?
Si11 C61 C62 C63 -173.03(19) . . . . ?
C61 C62 C63 C64 -0.5(4) . . . . ?
C62 C63 C64 C65 -2.1(4) . . . . ?
C63 C64 C65 C66 2.2(4) . . . . ?
C64 C65 C66 C61 0.4(4) . . . . ?
C62 C61 C66 C65 -2.9(4) . . . . ?
Si11 C61 C66 C65 173.2(2) . . . . ?
O24 Si12 C67 C68 150.0(2) . . . . ?
O12 Si12 C67 C68 -89.5(2) . . . . ?
O11 Si12 C67 C68 25.8(2) . . . . ?
O24 Si12 C67 C72 -32.1(2) . . . . ?
O12 Si12 C67 C72 88.4(2) . . . . ?
O11 Si12 C67 C72 -156.2(2) . . . . ?
C72 C67 C68 C69 -0.9(4) . . . . ?
Si12 C67 C68 C69 177.1(2) . . . . ?
C67 C68 C69 C70 0.9(4) . . . . ?
C68 C69 C70 C71 -0.2(5) . . . . ?
C69 C70 C71 C72 -0.4(5) . . . . ?
C70 C71 C72 C67 0.4(4) . . . . ?
C68 C67 C72 C71 0.2(4) . . . . ?
Si12 C67 C72 C71 -177.8(2) . . . . ?
Rb1 O25 C73 N1 -20.9(7) . . . . ?
Rb2 O25 C73 N1 150.1(3) 4_565 . . . ?
C74 N1 C73 O25 0.5(5) . . . . ?
C75 N1 C73 O25 179.4(3) . . . . ?
Rb2 O26 C76 N2 -19.8(6) . . . . ?
Rb1 O26 C76 N2 163.2(2) 4_666 . . . ?
C77 N2 C76 O26 -3.7(4) . . . . ?
C78 N2 C76 O26 179.7(3) . . . . ?
Rb3 O27 C79 N3 -41.8(5) . . . . ?
Rb3 O27 C79 N3 177.4(2) 3_666 . . . ?
C80 N3 C79 O27 -2.2(5) . . . . ?
C81 N3 C79 O27 178.2(3) . . . . ?
Rb4 O28 C82 N4 -61.0(3) . . . . ?
Rb4 O28 C82 N4 158.90(19) 3_665 . . . ?
C84 N4 C82 O28 -178.4(3) . . . . ?
C83 N4 C82 O28 -5.0(4) . . . . ?

_refine_diff_density_max         0.701
_refine_diff_density_min         -1.092
_refine_diff_density_rms         0.091

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 2355328'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   35.542(3)
_cell_length_b                   12.5270(8)
_cell_length_c                   25.4243(19)
_cell_angle_alpha                90
_cell_angle_beta                 118.589(9)
_cell_angle_gamma                90
_cell_volume                     9939.6(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1000
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      24.5

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             4624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    1.229
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_process_details   'Scala (Evans, 2006)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.74500
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46666
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.836
_diffrn_reflns_theta_max         31.001
_diffrn_reflns_theta_full        26.551
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measured_fraction_theta_full 0.938
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_Laue_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_point_group_measured_fraction_full 0.938
_reflns_number_total             12632
_reflns_number_gt                8667
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_reduction        iMosflm
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0915P)²+41.8115P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00025(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12632
_refine_ls_number_parameters     618
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1881
_refine_ls_wR_factor_gt          0.1648
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         0.950
_refine_diff_density_min         -1.061
_refine_diff_density_rms         0.109

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PLAT029_8                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.938 Why?  
RESPONSE: The rather low completeness of the experimental data collected 
is due to a few reasons: a) In order to achieve bettter I/sigma statistics 
for high-angle reflections we selected exposure time so as to admit a minor 
fraction of intensity overloads in the low-angle part of the detector. 
These low-angle reflections with unprecisely measured intensities were 
excluded from final steps of the refinement; b) In the present setup of the 
synchrotron diffractometer, the low-temperature device eclipses a small 
region of the 2D detector near the high-angle limit. This small shadowed 
region has not been masked during integration of the diffraction frames, 
which erroneously resulted in zero intensity of some reflections; 
c) The quality of the single crystal chosen for the diffraction experiment 
was by far not perfect. Some systematic intensity distortions can be due to 
extinction and defects present in the crystal.
;
_vrf_PLAT414_8                   
;
PROBLEM: Short Intra D-H..H-X       H15O     ..H37A     .       1.89 Ang.  
RESPONSE: This is the intrinsic feature of the crystal structure.
;
_vrf_PLAT420_8                   
;
PROBLEM: D-H Bond Without Acceptor  O13      --H13B     .     Please Check 
RESPONSE: This is the intrinsic feature of the crystal structure.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 2355329'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H21 Cu K O7 Si3'
_chemical_formula_sum            'C20 H21 Cu K O7 Si3'
_chemical_formula_weight         560.29

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   24.8722(9)
_cell_length_b                   24.8722(9)
_cell_length_c                   14.8974(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9215.9(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9053
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      31.0

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_F_000             4592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    1.325
_shelx_estimated_absorpt_T_min   0.733
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_T_max  0.835
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27136
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.285
_diffrn_reflns_theta_max         27.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5505
_reflns_number_gt                3889
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.03P)²+300.3P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5505
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1302
_refine_ls_R_factor_gt           0.0874
_refine_ls_wR_factor_ref         0.2082
_refine_ls_wR_factor_gt          0.1791
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.55997(3) 0.73602(3) 0.72716(6) 0.0197(2) Uani 1 1 d . . . . .
K1 K 0.54206(6) 0.94789(6) 0.59534(11) 0.0260(3) Uani 1 1 d . . . . .
Si1 Si 0.52308(7) 0.85689(7) 0.76731(14) 0.0220(4) Uani 1 1 d . . . . .
Si2 Si 0.63672(7) 0.84031(7) 0.72938(14) 0.0216(4) Uani 1 1 d . . . . .
Si3 Si 0.64114(7) 0.83554(7) 0.53165(14) 0.0211(4) Uani 1 1 d . . . . .
O1 O 0.58203(17) 0.87777(17) 0.7354(3) 0.0235(10) Uani 1 1 d . . . . .
O2 O 0.66330(17) 0.85246(17) 0.6315(4) 0.0245(10) Uani 1 1 d . . . . .
O3 O 0.57924(17) 0.85020(17) 0.5188(3) 0.0235(10) Uani 1 1 d . . . . .
O4 O 0.48024(17) 0.90014(17) 0.7276(3) 0.0227(10) Uani 1 1 d . . . . .
O5 O 0.51088(16) 0.79833(16) 0.7257(4) 0.0232(10) Uani 1 1 d . . . . .
O6 O 0.62365(16) 0.77795(16) 0.7435(3) 0.0208(9) Uani 1 1 d . . . . .
O7 O 0.5207(2) 0.9603(2) 0.4172(4) 0.0355(12) Uani 1 1 d . . . . .
H7 H 0.4943 0.9374 0.4018 0.053 Uiso 1 1 d R U . . .
C1 C 0.5186(3) 0.8581(4) 0.8914(6) 0.0397(19) Uani 1 1 d . . . . .
C2 C 0.4884(4) 0.8198(4) 0.9389(7) 0.053(2) Uani 1 1 d . . . . .
H2 H 0.4743 0.7895 0.9079 0.063 Uiso 1 1 calc R U . . .
C3 C 0.4789(5) 0.8251(5) 1.0292(7) 0.066(3) Uani 1 1 d . . . . .
H3 H 0.4584 0.7987 1.0602 0.079 Uiso 1 1 calc R U . . .
C4 C 0.4994(6) 0.8696(7) 1.0757(9) 0.085(4) Uani 1 1 d . . . . .
H4 H 0.4916 0.8747 1.1375 0.102 Uiso 1 1 calc R U . . .
C5 C 0.5310(6) 0.9058(5) 1.0301(8) 0.076(4) Uani 1 1 d . . . . .
H5 H 0.5477 0.9344 1.0617 0.091 Uiso 1 1 calc R U . . .
C6 C 0.5387(4) 0.9009(5) 0.9397(7) 0.055(3) Uani 1 1 d . . . . .
H6 H 0.5586 0.9278 0.9091 0.066 Uiso 1 1 calc R U . . .
C7 C 0.6827(3) 0.8634(3) 0.8221(5) 0.0278(15) Uani 1 1 d . . . . .
C8 C 0.6707(3) 0.8463(3) 0.9078(6) 0.0369(18) Uani 1 1 d . . . . .
H8 H 0.6399 0.8244 0.9167 0.044 Uiso 1 1 calc R U . . .
C9 C 0.7020(4) 0.8600(4) 0.9819(6) 0.043(2) Uani 1 1 d . . . . .
H9 H 0.6932 0.8472 1.0401 0.052 Uiso 1 1 calc R U . . .
C10 C 0.7467(3) 0.8930(3) 0.9681(6) 0.040(2) Uani 1 1 d . . . . .
H10 H 0.7692 0.9025 1.0173 0.049 Uiso 1 1 calc R U . . .
C11 C 0.7579(3) 0.9113(3) 0.8856(7) 0.039(2) Uani 1 1 d . . . . .
H11 H 0.7877 0.9349 0.8780 0.046 Uiso 1 1 calc R U . . .
C12 C 0.7278(3) 0.8972(3) 0.8110(6) 0.0342(17) Uani 1 1 d . . . . .
H12 H 0.7373 0.9102 0.7531 0.041 Uiso 1 1 calc R U . . .
C13 C 0.6858(3) 0.8674(3) 0.4454(6) 0.0294(16) Uani 1 1 d . . . . .
C14 C 0.7256(4) 0.9054(4) 0.4627(6) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.7310 0.9175 0.5224 0.054 Uiso 1 1 calc R U . . .
C15 C 0.7573(4) 0.9259(4) 0.3940(7) 0.053(2) Uani 1 1 d . . . . .
H15 H 0.7844 0.9515 0.4082 0.063 Uiso 1 1 calc R U . . .
C16 C 0.7510(4) 0.9110(4) 0.3102(8) 0.056(3) Uani 1 1 d . . . . .
H16 H 0.7736 0.9250 0.2644 0.067 Uiso 1 1 calc R U . . .
C17 C 0.7113(5) 0.8750(5) 0.2899(8) 0.070(3) Uani 1 1 d . . . . .
H17 H 0.7057 0.8642 0.2294 0.084 Uiso 1 1 calc R U . . .
C18 C 0.6790(4) 0.8539(4) 0.3579(7) 0.054(3) Uani 1 1 d . . . . .
H18 H 0.6513 0.8293 0.3424 0.065 Uiso 1 1 calc R U . . .
C19 C 0.5664(4) 0.9504(3) 0.3608(6) 0.0411(19) Uani 1 1 d . . . . .
H19A H 0.5917 0.9264 0.3930 0.049 Uiso 1 1 calc R U . . .
H19B H 0.5852 0.9849 0.3499 0.049 Uiso 1 1 calc R U . . .
C20 C 0.5530(5) 0.9261(6) 0.2748(8) 0.073(3) Uani 1 1 d . . . . .
H20A H 0.5834 0.9301 0.2335 0.110 Uiso 1 1 calc R U . . .
H20B H 0.5213 0.9441 0.2496 0.110 Uiso 1 1 calc R U . . .
H20C H 0.5452 0.8879 0.2833 0.110 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O3 1.908(4) 15_566 ?
Cu1 O6 1.912(4) . ?
Cu1 O5 1.959(4) 6_564 ?
Cu1 O5 1.973(4) . ?
K1 O7 2.724(6) . ?
K1 O4 2.767(5) . ?
K1 O7 2.774(5) 9_676 ?
K1 O3 2.839(5) . ?
K1 O6 2.863(5) 12_767 ?
K1 O1 2.896(5) . ?
K1 C11 3.220(7) 4_464 ?
K1 C12 3.244(7) 4_464 ?
K1 C10 3.399(8) 4_464 ?
K1 C7 3.478(7) 4_464 ?
Si1 O5 1.611(4) . ?
Si1 O1 1.627(5) . ?
Si1 O4 1.626(5) . ?
Si1 C1 1.852(9) . ?
Si2 O6 1.599(4) . ?
Si2 O2 1.629(5) . ?
Si2 O1 1.651(5) . ?
Si2 C7 1.882(8) . ?
Si3 O3 1.594(4) . ?
Si3 O2 1.641(5) . ?
Si3 O4 1.657(4) 15_566 ?
Si3 C13 1.875(8) . ?
O7 C19 1.434(10) . ?
O7 H7 0.9001 . ?
C1 C6 1.378(13) . ?
C1 C2 1.406(12) . ?
C2 C3 1.372(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.365(15) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.378(12) . ?
C7 C12 1.412(10) . ?
C8 C9 1.393(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.340(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(12) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.356(13) . ?
C13 C14 1.392(11) . ?
C14 C15 1.390(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.312(15) . ?
C15 H15 0.9500 . ?
C16 C17 1.368(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(13) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.456(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

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
O3 Cu1 O6 91.47(18) 15_566 . ?
O3 Cu1 O5 95.80(17) 15_566 6_564 ?
O6 Cu1 O5 170.0(2) . 6_564 ?
O3 Cu1 O5 173.31(18) 15_566 . ?
O6 Cu1 O5 94.91(17) . . ?
O5 Cu1 O5 77.63(18) 6_564 . ?
O7 K1 O4 129.34(16) . . ?
O7 K1 O7 74.43(19) . 9_676 ?
O4 K1 O7 95.08(15) . 9_676 ?
O7 K1 O3 76.64(15) . . ?
O4 K1 O3 95.71(13) . . ?
O7 K1 O3 149.47(17) 9_676 . ?
O7 K1 O6 60.25(15) . 12_767 ?
O4 K1 O6 73.40(14) . 12_767 ?
O7 K1 O6 99.06(15) 9_676 12_767 ?
O3 K1 O6 57.34(12) . 12_767 ?
O7 K1 O1 146.83(15) . . ?
O4 K1 O1 54.49(13) . . ?
O7 K1 O1 137.56(16) 9_676 . ?
O3 K1 O1 70.24(14) . . ?
O6 K1 O1 98.83(13) 12_767 . ?
O5 Si1 O1 110.2(2) . . ?
O5 Si1 O4 109.6(2) . . ?
O1 Si1 O4 105.8(2) . . ?
O5 Si1 C1 112.8(3) . . ?
O1 Si1 C1 109.9(3) . . ?
O4 Si1 C1 108.2(3) . . ?
O6 Si2 O2 112.4(3) . . ?
O6 Si2 O1 111.9(2) . . ?
O2 Si2 O1 106.2(3) . . ?
O6 Si2 C7 108.8(3) . . ?
O2 Si2 C7 110.7(3) . . ?
O1 Si2 C7 106.7(3) . . ?
O3 Si3 O2 112.0(3) . . ?
O3 Si3 O4 110.3(2) . 15_566 ?
O2 Si3 O4 106.4(3) . 15_566 ?
O3 Si3 C13 113.2(3) . . ?
O2 Si3 C13 108.3(3) . . ?
O4 Si3 C13 106.2(3) 15_566 . ?
Si1 O1 Si2 125.3(3) . . ?
Si1 O1 K1 95.4(2) . . ?
Si2 O1 K1 125.7(3) . . ?
Si2 O2 Si3 128.9(3) . . ?
Si3 O3 Cu1 134.3(3) . 12_767 ?
Si3 O3 K1 117.5(2) . . ?
Cu1 O3 K1 99.16(17) 12_767 . ?
Si1 O4 Si3 126.0(3) . 12_767 ?
Si1 O4 K1 100.3(2) . . ?
Si3 O4 K1 123.2(3) 12_767 . ?
Si1 O5 Cu1 124.0(3) . 6_564 ?
Si1 O5 Cu1 126.1(3) . . ?
Cu1 O5 Cu1 102.36(18) 6_564 . ?
Si2 O6 Cu1 132.9(3) . . ?
Si2 O6 K1 113.5(2) . 15_566 ?
Cu1 O6 K1 98.25(17) . 15_566 ?
C19 O7 K1 113.4(5) . . ?
C19 O7 K1 123.2(5) . 9_676 ?
K1 O7 K1 105.57(19) . 9_676 ?
C19 O7 H7 108.8 . . ?
K1 O7 H7 108.6 . . ?
K1 O7 H7 95.3 9_676 . ?
C6 C1 C2 117.0(9) . . ?
C6 C1 Si1 120.8(7) . . ?
C2 C1 Si1 121.6(7) . . ?
C3 C2 C1 121.4(10) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 119.8(11) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 118.8(11) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C6 C5 C4 120.6(12) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C1 122.2(10) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
C8 C7 C12 117.7(7) . . ?
C8 C7 Si2 117.0(5) . . ?
C12 C7 Si2 125.3(6) . . ?
C7 C8 C9 122.5(8) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C10 C9 C8 118.2(9) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C11 C10 C9 119.9(8) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 122.6(7) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C11 C12 C7 119.1(8) . . ?
C11 C12 H12 120.5 . . ?
C7 C12 H12 120.5 . . ?
C18 C13 C14 115.7(7) . . ?
C18 C13 Si3 118.8(6) . . ?
C14 C13 Si3 125.5(7) . . ?
C13 C14 C15 121.1(9) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
C16 C15 C14 121.9(9) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C15 C16 C17 118.8(9) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C16 C17 C18 120.1(11) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 122.3(9) . . ?
C13 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
O7 C19 C20 113.9(8) . . ?
O7 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
O7 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

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
O5 Si1 O1 Si2 -41.2(5) . . . . ?
O4 Si1 O1 Si2 -159.6(4) . . . . ?
C1 Si1 O1 Si2 83.7(5) . . . . ?
O5 Si1 O1 K1 100.5(2) . . . . ?
O4 Si1 O1 K1 -17.9(3) . . . . ?
C1 Si1 O1 K1 -134.5(3) . . . . ?
O6 Si2 O1 Si1 9.2(5) . . . . ?
O2 Si2 O1 Si1 132.1(4) . . . . ?
C7 Si2 O1 Si1 -109.7(4) . . . . ?
O6 Si2 O1 K1 -121.4(3) . . . . ?
O2 Si2 O1 K1 1.6(3) . . . . ?
C7 Si2 O1 K1 119.7(3) . . . . ?
O6 Si2 O2 Si3 52.7(4) . . . . ?
O1 Si2 O2 Si3 -69.9(4) . . . . ?
C7 Si2 O2 Si3 174.7(3) . . . . ?
O3 Si3 O2 Si2 48.6(4) . . . . ?
O4 Si3 O2 Si2 -71.9(4) 15_566 . . . ?
C13 Si3 O2 Si2 174.2(4) . . . . ?
O2 Si3 O3 Cu1 -101.3(4) . . . 12_767 ?
O4 Si3 O3 Cu1 17.0(5) 15_566 . . 12_767 ?
C13 Si3 O3 Cu1 135.9(4) . . . 12_767 ?
O2 Si3 O3 K1 38.1(3) . . . . ?
O4 Si3 O3 K1 156.4(2) 15_566 . . . ?
C13 Si3 O3 K1 -84.7(4) . . . . ?
O5 Si1 O4 Si3 45.3(5) . . . 12_767 ?
O1 Si1 O4 Si3 164.1(4) . . . 12_767 ?
C1 Si1 O4 Si3 -78.1(5) . . . 12_767 ?
O5 Si1 O4 K1 -99.9(2) . . . . ?
O1 Si1 O4 K1 19.0(3) . . . . ?
C1 Si1 O4 K1 136.8(3) . . . . ?
O1 Si1 O5 Cu1 -167.8(3) . . . 6_564 ?
O4 Si1 O5 Cu1 -51.7(4) . . . 6_564 ?
C1 Si1 O5 Cu1 68.9(5) . . . 6_564 ?
O1 Si1 O5 Cu1 48.0(4) . . . . ?
O4 Si1 O5 Cu1 164.0(3) . . . . ?
C1 Si1 O5 Cu1 -75.3(5) . . . . ?
O2 Si2 O6 Cu1 -95.4(4) . . . . ?
O1 Si2 O6 Cu1 23.9(5) . . . . ?
C7 Si2 O6 Cu1 141.6(4) . . . . ?
O2 Si2 O6 K1 32.7(3) . . . 15_566 ?
O1 Si2 O6 K1 152.0(2) . . . 15_566 ?
C7 Si2 O6 K1 -90.3(3) . . . 15_566 ?
O5 Si1 C1 C6 165.9(8) . . . . ?
O1 Si1 C1 C6 42.5(9) . . . . ?
O4 Si1 C1 C6 -72.7(9) . . . . ?
O5 Si1 C1 C2 -22.9(9) . . . . ?
O1 Si1 C1 C2 -146.4(7) . . . . ?
O4 Si1 C1 C2 98.4(8) . . . . ?
C6 C1 C2 C3 0.8(16) . . . . ?
Si1 C1 C2 C3 -170.6(9) . . . . ?
C1 C2 C3 C4 0.1(19) . . . . ?
C2 C3 C4 C5 -3(2) . . . . ?
C3 C4 C5 C6 5(2) . . . . ?
C4 C5 C6 C1 -4(2) . . . . ?
C2 C1 C6 C5 1.3(17) . . . . ?
Si1 C1 C6 C5 172.9(10) . . . . ?
O6 Si2 C7 C8 -43.4(6) . . . . ?
O2 Si2 C7 C8 -167.4(5) . . . . ?
O1 Si2 C7 C8 77.5(6) . . . . ?
O6 Si2 C7 C12 137.4(6) . . . . ?
O2 Si2 C7 C12 13.4(7) . . . . ?
O1 Si2 C7 C12 -101.7(6) . . . . ?
C12 C7 C8 C9 -1.7(11) . . . . ?
Si2 C7 C8 C9 179.0(6) . . . . ?
C7 C8 C9 C10 1.0(12) . . . . ?
C8 C9 C10 C11 1.0(12) . . . . ?
C9 C10 C11 C12 -2.4(12) . . . . ?
C10 C11 C12 C7 1.6(11) . . . . ?
C8 C7 C12 C11 0.4(10) . . . . ?
Si2 C7 C12 C11 179.6(5) . . . . ?
O3 Si3 C13 C18 -62.8(8) . . . . ?
O2 Si3 C13 C18 172.4(7) . . . . ?
O4 Si3 C13 C18 58.4(8) 15_566 . . . ?
O3 Si3 C13 C14 115.6(7) . . . . ?
O2 Si3 C13 C14 -9.2(8) . . . . ?
O4 Si3 C13 C14 -123.2(7) 15_566 . . . ?
C18 C13 C14 C15 -2.8(13) . . . . ?
Si3 C13 C14 C15 178.8(7) . . . . ?
C13 C14 C15 C16 0.8(16) . . . . ?
C14 C15 C16 C17 1.2(17) . . . . ?
C15 C16 C17 C18 -1.2(19) . . . . ?
C14 C13 C18 C17 2.8(15) . . . . ?
Si3 C13 C18 C17 -178.7(9) . . . . ?
C16 C17 C18 C13 -0.9(19) . . . . ?
K1 O7 C19 C20 145.9(8) . . . . ?
K1 O7 C19 C20 -84.8(9) 9_676 . . . ?

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
O7 H7 O6 0.90 2.29 2.807(7) 116 12_767

_refine_diff_density_max         2.167
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.174

_shelxl_version_number           2013-4

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_17
_database_code_depnum_ccdc_archive 'CCDC 2355338'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C81.50 H88.50 Cs4 Cu4 O28.75 Si12, C2 H6 O'
_chemical_formula_sum            'C83.50 H94.50 Cs4 Cu4 O29.75 Si12'
_chemical_formula_weight         2697.02

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'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   51.9802(4)
_cell_length_b                   51.9802(4)
_cell_length_c                   15.7632(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     42591.3(9)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36948
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      75.5

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_F_000             21400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    13.303
_shelx_estimated_absorpt_T_min   0.087
_shelx_estimated_absorpt_T_max   0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_T_max  1.000
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'Rigaku XtaLAB Synergy-S, HyPix-6000HE area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            246225
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_limit_h_min       -64
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_k_max       61
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.404
_diffrn_reflns_theta_max         78.007
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             22583
_reflns_number_gt                14768
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.09P)²+660P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22583
_refine_ls_number_parameters     790
_refine_ls_number_restraints     213
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2262
_refine_ls_wR_factor_gt          0.1997
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cs1 Cs 0.59902(2) 0.77837(2) 0.72864(4) 0.05099(16) Uani 1 1 d . . . . .
Cs2 Cs 0.51819(2) 0.89918(2) 0.78563(4) 0.04492(15) Uani 1 1 d . . . . .
Cs3 Cs 0.64486(2) 0.98031(2) 0.73808(5) 0.05758(19) Uani 1 1 d . . . . .
Cs4 Cs 0.72113(2) 0.85479(2) 0.80310(5) 0.05746(18) Uani 1 1 d . . . . .
Cu1 Cu 0.61610(2) 0.85049(2) 0.65364(8) 0.0343(3) Uani 1 1 d . . . . .
Cu2 Cu 0.62891(2) 0.90789(2) 0.66137(9) 0.0376(3) Uani 1 1 d . . . . .
Cu3 Cu 0.59138(2) 0.88473(2) 0.85924(8) 0.0386(3) Uani 1 1 d . . . . .
Cu4 Cu 0.64866(2) 0.87209(2) 0.86921(9) 0.0420(3) Uani 1 1 d . . . . .
Si1 Si 0.60746(5) 0.82807(4) 0.90611(16) 0.0414(5) Uani 1 1 d . . . . .
Si2 Si 0.55415(5) 0.83536(5) 0.85411(15) 0.0415(5) Uani 1 1 d . . . . .
Si3 Si 0.55578(4) 0.83846(4) 0.66270(15) 0.0348(5) Uani 1 1 d . . . . .
Si4 Si 0.57195(4) 0.89069(4) 0.62004(15) 0.0354(5) Uani 1 1 d . . . . .
Si5 Si 0.57952(4) 0.94489(4) 0.66166(17) 0.0417(5) Uani 1 1 d . . . . .
Si6 Si 0.58025(5) 0.94516(5) 0.85230(18) 0.0479(6) Uani 1 1 d . . . . .
Si7 Si 0.63155(4) 0.92880(5) 0.90491(18) 0.0467(6) Uani 1 1 d . . . . .
Si8 Si 0.68594(5) 0.92148(5) 0.86904(18) 0.0479(6) Uani 1 1 d . . . . .
Si9 Si 0.68901(5) 0.91976(5) 0.67790(17) 0.0442(6) Uani 1 1 d . . . . .
Si10 Si 0.67400(4) 0.86815(4) 0.62336(15) 0.0372(5) Uani 1 1 d . . . . .
Si11 Si 0.66486(4) 0.81415(5) 0.66439(16) 0.0406(5) Uani 1 1 d . . . . .
Si12 Si 0.66034(5) 0.81251(5) 0.85985(17) 0.0489(6) Uani 1 1 d . . . . .
O1 O 0.58003(12) 0.81759(11) 0.8696(4) 0.0429(14) Uani 1 1 d . . . . .
O2 O 0.54491(11) 0.83079(12) 0.7554(4) 0.0425(14) Uani 1 1 d . . . . .
O3 O 0.55051(11) 0.86949(11) 0.6503(4) 0.0378(13) Uani 1 1 d . . . . .
O4 O 0.56167(11) 0.91872(10) 0.6514(4) 0.0396(13) Uani 1 1 d . . . . .
O5 O 0.57455(13) 0.95651(13) 0.7575(5) 0.0519(16) Uani 1 1 d . . . . .
O6 O 0.61100(12) 0.94990(12) 0.8726(5) 0.0504(16) Uani 1 1 d . . . . .
O7 O 0.65968(12) 0.93931(12) 0.8743(4) 0.0466(15) Uani 1 1 d . . . . .
O8 O 0.69873(13) 0.92583(13) 0.7756(5) 0.0542(17) Uani 1 1 d . . . . .
O9 O 0.69414(11) 0.88912(11) 0.6621(4) 0.0427(14) Uani 1 1 d . . . . .
O10 O 0.68279(11) 0.84012(11) 0.6578(4) 0.0403(13) Uani 1 1 d . . . . .
O11 O 0.66485(15) 0.80381(14) 0.7615(4) 0.0570(18) Uani 1 1 d . . . . .
O12 O 0.62922(12) 0.80682(12) 0.8791(5) 0.0512(16) Uani 1 1 d . . . . .
O13 O 0.61483(10) 0.85479(11) 0.8620(4) 0.0391(13) Uani 1 1 d . . . . .
O14 O 0.56018(12) 0.86476(13) 0.8744(5) 0.0518(16) Uani 1 1 d . . . . .
O15 O 0.58522(10) 0.83137(10) 0.6513(4) 0.0367(13) Uani 1 1 d . . . . .
O16 O 0.59896(10) 0.88443(10) 0.6620(4) 0.0352(12) Uani 1 1 d . . . . .
O17 O 0.60873(11) 0.93852(11) 0.6424(4) 0.0433(14) Uani 1 1 d . . . . .
O18 O 0.57259(12) 0.91558(12) 0.8600(5) 0.0497(16) Uani 1 1 d . . . . .
O19 O 0.62604(11) 0.90170(11) 0.8606(4) 0.0456(15) Uani 1 1 d . . . . .
O20 O 0.67900(11) 0.89241(12) 0.8887(4) 0.0479(15) Uani 1 1 d . . . . .
O21 O 0.66012(11) 0.92708(11) 0.6634(5) 0.0462(15) Uani 1 1 d . . . . .
O22 O 0.64610(11) 0.87390(10) 0.6576(4) 0.0407(14) Uani 1 1 d . . . . .
O23 O 0.63655(11) 0.82004(11) 0.6322(4) 0.0420(14) Uani 1 1 d . . . . .
O24 O 0.66771(12) 0.84137(13) 0.8774(5) 0.0529(17) Uani 1 1 d . . . . .
C1 C 0.60667(18) 0.82993(4) 1.0248(4) 0.095(2) Uani 1 1 d D . . . .
C2 C 0.58366(15) 0.83146(11) 1.0699(5) 0.095(2) Uani 1 1 d D . . . .
H2 H 0.5677 0.8316 1.0405 0.115 Uiso 1 1 calc R U . . .
C3 C 0.58402(15) 0.83281(13) 1.1583(5) 0.095(2) Uani 1 1 d D . . . .
H3 H 0.5683 0.8338 1.1891 0.115 Uiso 1 1 calc R U . . .
C4 C 0.60743(19) 0.83263(10) 1.2016(4) 0.095(2) Uani 1 1 d D . . . .
H4 H 0.6077 0.8335 1.2618 0.115 Uiso 1 1 calc R U . . .
C5 C 0.63047(15) 0.83110(14) 1.1565(5) 0.095(2) Uani 1 1 d D . . . .
H5 H 0.6464 0.8310 1.1859 0.115 Uiso 1 1 calc R U . . .
C6 C 0.63010(15) 0.82975(12) 1.0681(5) 0.095(2) Uani 1 1 d D . . . .
H6 H 0.6458 0.8287 1.0374 0.115 Uiso 1 1 calc R U . . .
C7 C 0.52806(8) 0.82121(13) 0.92386(17) 0.0944(19) Uani 1 1 d D . . . .
C8 C 0.53035(12) 0.79554(13) 0.9488(4) 0.0944(19) Uani 1 1 d D . . . .
H8 H 0.5447 0.7857 0.9307 0.113 Uiso 1 1 calc R U . . .
C9 C 0.51156(16) 0.78438(13) 1.0001(4) 0.0944(19) Uani 1 1 d D . . . .
H9 H 0.5131 0.7669 1.0171 0.113 Uiso 1 1 calc R U . . .
C10 C 0.49045(13) 0.79890(16) 1.0266(3) 0.0944(19) Uani 1 1 d D . . . .
H10 H 0.4776 0.7913 1.0616 0.113 Uiso 1 1 calc R U . . .
C11 C 0.48815(12) 0.82454(17) 1.0018(5) 0.0944(19) Uani 1 1 d D . . . .
H11 H 0.4738 0.8344 1.0198 0.113 Uiso 1 1 calc R U . . .
C12 C 0.50695(13) 0.83569(12) 0.9504(4) 0.0944(19) Uani 1 1 d D . . . .
H12 H 0.5054 0.8532 0.9335 0.113 Uiso 1 1 calc R U . . .
C13 C 0.53647(6) 0.81953(6) 0.5828(4) 0.0641(12) Uani 1 1 d D . . . .
C14 C 0.54221(10) 0.82288(10) 0.4970(4) 0.0641(12) Uani 1 1 d D . . . .
H14 H 0.5555 0.8344 0.4806 0.077 Uiso 1 1 calc R U . . .
C15 C 0.52849(12) 0.80933(12) 0.4354(3) 0.0641(12) Uani 1 1 d D . . . .
H15 H 0.5324 0.8116 0.3771 0.077 Uiso 1 1 calc R U . . .
C16 C 0.50901(10) 0.79241(10) 0.4596(4) 0.0641(12) Uani 1 1 d D . . . .
H16 H 0.4997 0.7832 0.4177 0.077 Uiso 1 1 calc R U . . .
C17 C 0.50324(10) 0.78904(11) 0.5453(4) 0.0641(12) Uani 1 1 d D . . . .
H17 H 0.4900 0.7775 0.5618 0.077 Uiso 1 1 calc R U . . .
C18 C 0.51696(10) 0.80259(10) 0.6069(4) 0.0641(12) Uani 1 1 d D . . . .
H18 H 0.5130 0.8003 0.6653 0.077 Uiso 1 1 calc R U . . .
C19 C 0.57380(14) 0.88970(4) 0.5023(4) 0.0867(18) Uani 1 1 d D . . . .
C20 C 0.59720(12) 0.88539(11) 0.4612(4) 0.0867(18) Uani 1 1 d D . . . .
H20 H 0.6124 0.8829 0.4934 0.104 Uiso 1 1 calc R U . . .
C21 C 0.59820(13) 0.88471(13) 0.3728(5) 0.0867(18) Uani 1 1 d D . . . .
H21 H 0.6141 0.8818 0.3448 0.104 Uiso 1 1 calc R U . . .
C22 C 0.57584(16) 0.88834(11) 0.3253(4) 0.0867(18) Uani 1 1 d D . . . .
H22 H 0.5765 0.8879 0.2651 0.104 Uiso 1 1 calc R U . . .
C23 C 0.55245(13) 0.89264(14) 0.3664(5) 0.0867(18) Uani 1 1 d D . . . .
H23 H 0.5372 0.8951 0.3342 0.104 Uiso 1 1 calc R U . . .
C24 C 0.55146(12) 0.89332(12) 0.4548(5) 0.0867(18) Uani 1 1 d D . . . .
H24 H 0.5355 0.8962 0.4827 0.104 Uiso 1 1 calc R U . . .
C25 C 0.56464(5) 0.96877(8) 0.5881(5) 0.0796(16) Uani 1 1 d D . . . .
C26 C 0.55269(10) 0.99115(11) 0.6170(4) 0.0796(16) Uani 1 1 d D . . . .
H26 H 0.5519 0.9947 0.6761 0.095 Uiso 1 1 calc R U . . .
C27 C 0.54186(11) 1.00836(10) 0.5592(5) 0.0796(16) Uani 1 1 d D . . . .
H27 H 0.5337 1.0236 0.5789 0.095 Uiso 1 1 calc R U . . .
C28 C 0.54300(11) 1.00318(12) 0.4724(5) 0.0796(16) Uani 1 1 d D . . . .
H28 H 0.5356 1.0149 0.4331 0.095 Uiso 1 1 calc R U . . .
C29 C 0.55494(14) 0.98081(14) 0.4434(4) 0.0796(16) Uani 1 1 d D . . . .
H29 H 0.5557 0.9773 0.3844 0.095 Uiso 1 1 calc R U . . .
C30 C 0.56576(11) 0.96361(11) 0.5013(5) 0.0796(16) Uani 1 1 d D . . . .
H30 H 0.5739 0.9484 0.4816 0.095 Uiso 1 1 calc R U . . .
C31 C 0.56189(16) 0.96501(7) 0.9314(2) 0.128(3) Uani 1 1 d D . . . .
C32 C 0.53534(16) 0.96174(13) 0.9384(5) 0.128(3) Uani 1 1 d D . . . .
H32 H 0.5268 0.9496 0.9035 0.153 Uiso 1 1 calc R U . . .
C33 C 0.52139(15) 0.97631(17) 0.9968(5) 0.128(3) Uani 1 1 d D . . . .
H33 H 0.5033 0.9741 1.0016 0.153 Uiso 1 1 calc R U . . .
C34 C 0.53398(18) 0.99416(13) 1.0482(4) 0.128(3) Uani 1 1 d D . . . .
H34 H 0.5245 1.0041 1.0879 0.153 Uiso 1 1 calc R U . . .
C35 C 0.56053(18) 0.99744(15) 1.0412(5) 0.128(3) Uani 1 1 d D . . . .
H35 H 0.5691 1.0096 1.0761 0.153 Uiso 1 1 calc R U . . .
C36 C 0.57448(15) 0.98287(14) 0.9828(5) 0.128(3) Uani 1 1 d D . . . .
H36 H 0.5926 0.9851 0.9780 0.153 Uiso 1 1 calc R U . . .
C37 C 0.63221(4) 0.9264(2) 1.0221(5) 0.125(3) Uani 1 1 d D . . . .
C38 C 0.63045(12) 0.90279(19) 1.0636(6) 0.125(3) Uani 1 1 d D . . . .
H38 H 0.6289 0.8874 1.0317 0.150 Uiso 1 1 calc R U . . .
C39 C 0.63102(14) 0.9018(2) 1.1521(7) 0.125(3) Uani 1 1 d D . . . .
H39 H 0.6298 0.8857 1.1804 0.150 Uiso 1 1 calc R U . . .
C40 C 0.63334(11) 0.9244(2) 1.1990(5) 0.125(3) Uani 1 1 d D . . . .
H40 H 0.6337 0.9237 1.2592 0.150 Uiso 1 1 calc R U . . .
C41 C 0.63509(16) 0.9481(2) 1.1575(6) 0.125(3) Uani 1 1 d D . . . .
H41 H 0.6367 0.9635 1.1895 0.150 Uiso 1 1 calc R U . . .
C42 C 0.63453(13) 0.94908(19) 1.0691(6) 0.125(3) Uani 1 1 d D . . . .
H42 H 0.6357 0.9652 1.0408 0.150 Uiso 1 1 calc R U . . .
C43 C 0.70886(8) 0.93576(5) 0.9481(5) 0.091(2) Uani 1 1 d D . . . .
C44 C 0.70335(11) 0.93301(11) 1.0343(5) 0.091(2) Uani 1 1 d D . . . .
H44 H 0.6883 0.9241 1.0516 0.109 Uiso 1 1 calc R U . . .
C45 C 0.71992(15) 0.94336(13) 1.0950(5) 0.091(2) Uani 1 1 d D . . . .
H45 H 0.7162 0.9415 1.1537 0.109 Uiso 1 1 calc R U . . .
C46 C 0.74202(12) 0.95648(11) 1.0695(5) 0.091(2) Uani 1 1 d D . . . .
H46 H 0.7533 0.9635 1.1108 0.109 Uiso 1 1 calc R U . . .
C47 C 0.74755(11) 0.95925(13) 0.9834(6) 0.091(2) Uani 1 1 d D . . . .
H47 H 0.7626 0.9682 0.9661 0.109 Uiso 1 1 calc R U . . .
C48 C 0.73097(12) 0.94890(11) 0.9227(5) 0.091(2) Uani 1 1 d D . . . .
H48 H 0.7347 0.9508 0.8641 0.109 Uiso 1 1 calc R U . . .
C49 C 0.71126(12) 0.93746(7) 0.6058(2) 0.107(2) Uani 1 1 d D . . . .
C50 C 0.70179(12) 0.95829(12) 0.5596(4) 0.107(2) Uani 1 1 d D . . . .
H50 H 0.6843 0.9632 0.5652 0.129 Uiso 1 1 calc R U . . .
C51 C 0.71802(16) 0.97188(13) 0.5052(5) 0.107(2) Uani 1 1 d D . . . .
H51 H 0.7116 0.9861 0.4738 0.129 Uiso 1 1 calc R U . . .
C52 C 0.74374(15) 0.96463(14) 0.4970(4) 0.107(2) Uani 1 1 d D . . . .
H52 H 0.7548 0.9739 0.4599 0.129 Uiso 1 1 calc R U . . .
C53 C 0.75323(12) 0.94379(16) 0.5431(5) 0.107(2) Uani 1 1 d D . . . .
H53 H 0.7707 0.9389 0.5375 0.129 Uiso 1 1 calc R U . . .
C54 C 0.73699(14) 0.93021(13) 0.5976(5) 0.107(2) Uani 1 1 d D . . . .
H54 H 0.7435 0.9160 0.6290 0.129 Uiso 1 1 calc R U . . .
C55 C 0.67586(8) 0.86935(7) 0.5050(5) 0.152(4) Uani 1 1 d D . . . .
C56 C 0.65899(13) 0.85436(13) 0.4571(6) 0.152(4) Uani 1 1 d D . . . .
H56 H 0.6467 0.8437 0.4847 0.183 Uiso 1 1 calc R U . . .
C57 C 0.66012(17) 0.85502(17) 0.3687(6) 0.152(4) Uani 1 1 d D . . . .
H57 H 0.6486 0.8448 0.3361 0.183 Uiso 1 1 calc R U . . .
C58 C 0.67812(18) 0.87068(16) 0.3282(5) 0.152(4) Uani 1 1 d D . . . .
H58 H 0.6789 0.8711 0.2680 0.183 Uiso 1 1 calc R U . . .
C59 C 0.69500(18) 0.88568(18) 0.3761(6) 0.152(4) Uani 1 1 d D . . . .
H59 H 0.7073 0.8963 0.3485 0.183 Uiso 1 1 calc R U . . .
C60 C 0.69387(14) 0.88501(14) 0.4645(6) 0.152(4) Uani 1 1 d D . . . .
H60 H 0.7054 0.8952 0.4971 0.183 Uiso 1 1 calc R U . . .
C61 C 0.68327(5) 0.78902(10) 0.6066(4) 0.0875(18) Uani 1 1 d D . . . .
C62 C 0.69280(11) 0.79325(11) 0.5251(4) 0.0875(18) Uani 1 1 d D . . . .
H62 H 0.6899 0.8093 0.4978 0.105 Uiso 1 1 calc R U . . .
C63 C 0.70656(12) 0.77394(15) 0.4836(4) 0.0875(18) Uani 1 1 d D . . . .
H63 H 0.7130 0.7768 0.4280 0.105 Uiso 1 1 calc R U . . .
C64 C 0.71078(10) 0.75040(12) 0.5237(5) 0.0875(18) Uani 1 1 d D . . . .
H64 H 0.7201 0.7372 0.4954 0.105 Uiso 1 1 calc R U . . .
C65 C 0.70126(14) 0.74615(10) 0.6052(5) 0.0875(18) Uani 1 1 d D . . . .
H65 H 0.7041 0.7301 0.6325 0.105 Uiso 1 1 calc R U . . .
C66 C 0.68751(12) 0.76545(12) 0.6467(4) 0.0875(18) Uani 1 1 d D . . . .
H66 H 0.6810 0.7626 0.7022 0.105 Uiso 1 1 calc R U . . .
C67 C 0.68036(6) 0.78978(14) 0.9236(2) 0.0861(18) Uani 1 1 d D . . . .
C68 C 0.67817(11) 0.76338(15) 0.9093(4) 0.0861(18) Uani 1 1 d D . . . .
H68 H 0.6666 0.7571 0.8675 0.103 Uiso 1 1 calc R U . . .
C69 C 0.69300(14) 0.74616(13) 0.9564(5) 0.0861(18) Uani 1 1 d D . . . .
H69 H 0.6915 0.7282 0.9467 0.103 Uiso 1 1 calc R U . . .
C70 C 0.71002(11) 0.75535(15) 1.0178(4) 0.0861(18) Uani 1 1 d D . . . .
H70 H 0.7201 0.7436 1.0498 0.103 Uiso 1 1 calc R U . . .
C71 C 0.71223(12) 0.78175(16) 1.0321(4) 0.0861(18) Uani 1 1 d D . . . .
H71 H 0.7238 0.7880 1.0739 0.103 Uiso 1 1 calc R U . . .
C72 C 0.69739(12) 0.79896(13) 0.9850(4) 0.0861(18) Uani 1 1 d D . . . .
H72 H 0.6989 0.8169 0.9947 0.103 Uiso 1 1 calc R U . . .
O25 O 0.61950(13) 0.77840(14) 0.5422(4) 0.0616(14) Uani 1 1 d D . . . .
H25O H 0.6237 0.7930 0.5694 0.092 Uiso 1 1 d R U . . .
C73 C 0.59702(13) 0.7828(2) 0.4921(6) 0.0616(14) Uani 1 1 d D . . . .
H73A H 0.5834 0.7906 0.5277 0.074 Uiso 1 1 calc R U . . .
H73B H 0.5905 0.7662 0.4700 0.074 Uiso 1 1 calc R U . . .
C74 C 0.6033(2) 0.80065(19) 0.4183(5) 0.0616(14) Uani 1 1 d D . . . .
H74A H 0.5878 0.8034 0.3842 0.092 Uiso 1 1 calc R U . . .
H74B H 0.6167 0.7928 0.3829 0.092 Uiso 1 1 calc R U . . .
H74C H 0.6095 0.8172 0.4403 0.092 Uiso 1 1 calc R U . . .
O26 O 0.6106(4) 0.7573(4) 0.9144(10) 0.098(5) Uani 0.5 1 d D . P . .
H26O H 0.6143 0.7742 0.9204 0.147 Uiso 0.5 1 d R U P . .
C75 C 0.5972(4) 0.7492(5) 0.9890(12) 0.098(5) Uani 0.5 1 d D . P . .
H75A H 0.5912 0.7313 0.9817 0.118 Uiso 0.5 1 calc R U P . .
H75B H 0.5820 0.7603 0.9984 0.118 Uiso 0.5 1 calc R U P . .
C76 C 0.6150(6) 0.7508(5) 1.0656(11) 0.098(5) Uani 0.5 1 d D . P . .
H76A H 0.6051 0.7479 1.1176 0.147 Uiso 0.5 1 calc R U P . .
H76B H 0.6230 0.7678 1.0678 0.147 Uiso 0.5 1 calc R U P . .
H76C H 0.6285 0.7376 1.0608 0.147 Uiso 0.5 1 calc R U P . .
O27 O 0.4974(2) 0.9065(3) 0.9631(7) 0.129(3) Uani 1 1 d D . . . .
H27O H 0.5117 0.8999 0.9864 0.193 Uiso 1 1 d R U . . .
C77 C 0.4795(3) 0.9129(4) 1.0290(7) 0.129(3) Uani 1 1 d D . . . .
H77A H 0.4888 0.9212 1.0766 0.155 Uiso 1 1 calc R U . . .
H77B H 0.4714 0.8970 1.0507 0.155 Uiso 1 1 calc R U . . .
C78 C 0.4590(3) 0.9310(4) 0.9948(11) 0.129(3) Uani 1 1 d D . . . .
H78A H 0.4467 0.9351 1.0400 0.193 Uiso 1 1 calc R U . . .
H78B H 0.4499 0.9227 0.9478 0.193 Uiso 1 1 calc R U . . .
H78C H 0.4671 0.9469 0.9745 0.193 Uiso 1 1 calc R U . . .
O28 O 0.6322(3) 0.9732(2) 0.5421(8) 0.131(3) Uani 1 1 d D . . . .
H28O H 0.6243 0.9596 0.5663 0.197 Uiso 1 1 d R U . . .
C79 C 0.6369(4) 0.9672(3) 0.4550(7) 0.131(3) Uani 1 1 d D . . . .
H79A H 0.6510 0.9781 0.4331 0.157 Uiso 1 1 calc R U . . .
H79B H 0.6213 0.9708 0.4212 0.157 Uiso 1 1 calc R U . . .
C80 C 0.6441(4) 0.9389(3) 0.4456(10) 0.131(3) Uani 1 1 d D . . . .
H80A H 0.6474 0.9351 0.3857 0.197 Uiso 1 1 calc R U . . .
H80B H 0.6300 0.9281 0.4661 0.197 Uiso 1 1 calc R U . . .
H80C H 0.6596 0.9354 0.4789 0.197 Uiso 1 1 calc R U . . .
O29 O 0.6639(7) 0.9901(6) 0.9428(19) 0.080(7) Uani 0.25 1 d D . P . .
H29O H 0.6643 0.9734 0.9283 0.119 Uiso 0.25 1 d R U P . .
C81 C 0.6786(9) 0.9965(7) 1.017(3) 0.080(7) Uani 0.25 1 d D . P . .
H81A H 0.6971 0.9969 1.0024 0.096 Uiso 0.25 1 calc R U P . .
H81B H 0.6759 0.9831 1.0608 0.096 Uiso 0.25 1 calc R U P . .
C82 C 0.6702(10) 1.0226(7) 1.051(3) 0.080(7) Uani 0.25 1 d D . P . .
H82A H 0.6800 1.0266 1.1023 0.119 Uiso 0.25 1 calc R U P . .
H82B H 0.6518 1.0221 1.0646 0.119 Uiso 0.25 1 calc R U P . .
H82C H 0.6734 1.0358 1.0079 0.119 Uiso 0.25 1 calc R U P . .
O30 O 0.71370(18) 0.8704(2) 0.9967(5) 0.095(2) Uani 1 1 d D . . . .
H30O H 0.7017 0.8776 0.9631 0.143 Uiso 1 1 d R U . . .
C83 C 0.70236(18) 0.8649(3) 1.0774(6) 0.095(2) Uani 1 1 d D . . . .
H83A H 0.6877 0.8530 1.0699 0.115 Uiso 1 1 calc R U . . .
H83B H 0.6958 0.8809 1.1033 0.115 Uiso 1 1 calc R U . . .
C84 C 0.7223(3) 0.8527(3) 1.1357(7) 0.095(2) Uani 1 1 d D . . . .
H84A H 0.7144 0.8487 1.1906 0.143 Uiso 1 1 calc R U . . .
H84B H 0.7366 0.8647 1.1441 0.143 Uiso 1 1 calc R U . . .
H84C H 0.7288 0.8368 1.1099 0.143 Uiso 1 1 calc R U . . .
O31 O 0.5415(2) 0.8861(2) 1.0250(6) 0.107(3) Uani 1 1 d D . . . .
H31O H 0.5479 0.8784 0.9783 0.161 Uiso 1 1 d R U . . .
C85 C 0.56133(18) 0.9002(3) 1.0673(9) 0.107(3) Uani 1 1 d D . . . .
H85A H 0.5714 0.9101 1.0253 0.128 Uiso 1 1 calc R U . . .
H85B H 0.5731 0.8881 1.0964 0.128 Uiso 1 1 calc R U . . .
C86 C 0.5494(3) 0.9185(3) 1.1320(9) 0.107(3) Uani 1 1 d D . . . .
H86A H 0.5631 0.9280 1.1609 0.161 Uiso 1 1 calc R U . . .
H86B H 0.5396 0.9086 1.1738 0.161 Uiso 1 1 calc R U . . .
H86C H 0.5380 0.9306 1.1029 0.161 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cs1 O15 3.097(5) . ?
Cs1 O25 3.126(7) . ?
Cs1 O1 3.173(6) . ?
Cs1 O26 3.183(15) . ?
Cs1 O12 3.206(7) . ?
Cs1 O23 3.288(6) . ?
Cs1 C17 3.545(7) 15_566 ?
Cs1 C18 3.633(6) 15_566 ?
Cs1 C16 3.658(5) 15_566 ?
Cs1 O11 3.705(8) . ?
Cs1 C73 3.738(9) . ?
Cs1 C13 3.827(3) 15_566 ?
Cs2 O27 3.024(11) . ?
Cs2 O25 3.122(7) 12_767 ?
Cs2 O3 3.124(6) . ?
Cs2 O14 3.150(7) . ?
Cs2 O18 3.177(6) . ?
Cs2 O4 3.258(6) . ?
Cs2 C64 3.473(6) 12_767 ?
Cs2 C65 3.580(8) 12_767 ?
Cs2 C63 3.713(7) 12_767 ?
Cs2 C73 3.816(10) 12_767 ?
Cs2 C66 3.910(7) 12_767 ?
Cs3 O21 3.110(6) . ?
Cs3 O7 3.121(7) . ?
Cs3 O6 3.177(7) . ?
Cs3 O30 3.179(9) 4_464 ?
Cs3 O28 3.181(12) . ?
Cs3 O17 3.243(6) . ?
Cs3 O29 3.41(3) . ?
Cs3 C47 3.541(7) 4_464 ?
Cs3 C48 3.606(7) 4_464 ?
Cs3 C46 3.739(6) 4_464 ?
Cs3 C43 3.862(3) 4_464 ?
Cs4 O24 3.093(7) . ?
Cs4 O10 3.130(6) . ?
Cs4 O9 3.177(6) . ?
Cs4 O30 3.182(9) . ?
Cs4 O20 3.231(6) . ?
Cs4 O28 3.232(12) 3_655 ?
Cs4 C27 3.441(7) 3_655 ?
Cs4 C26 3.492(6) 3_655 ?
Cs4 C28 3.703(6) 3_655 ?
Cs4 C25 3.797(3) 3_655 ?
Cu1 O15 1.888(6) . ?
Cu1 O23 1.937(6) . ?
Cu1 O22 1.979(6) . ?
Cu1 O16 1.981(5) . ?
Cu2 O21 1.905(6) . ?
Cu2 O17 1.930(6) . ?
Cu2 O16 1.977(5) . ?
Cu2 O22 1.981(6) . ?
Cu3 O18 1.878(6) . ?
Cu3 O14 1.940(6) . ?
Cu3 O13 1.977(6) . ?
Cu3 O19 2.006(6) . ?
Cu4 O24 1.883(7) . ?
Cu4 O20 1.923(6) . ?
Cu4 O19 1.942(6) . ?
Cu4 O13 1.978(6) . ?
Si1 O13 1.600(6) . ?
Si1 O1 1.631(6) . ?
Si1 O12 1.637(7) . ?
Si1 C1 1.873(6) . ?
Si2 O14 1.593(7) . ?
Si2 O2 1.645(7) . ?
Si2 O1 1.650(7) . ?
Si2 C7 1.894(5) . ?
Si3 O15 1.584(6) . ?
Si3 O2 1.617(6) . ?
Si3 O3 1.648(6) . ?
Si3 C13 1.888(5) . ?
Si4 O16 1.585(6) . ?
Si4 O4 1.629(6) . ?
Si4 O3 1.638(6) . ?
Si4 C19 1.859(6) . ?
Si5 O17 1.583(6) . ?
Si5 O5 1.647(8) . ?
Si5 O4 1.654(6) . ?
Si5 C25 1.867(5) . ?
Si6 O18 1.593(7) . ?
Si6 O5 1.634(8) . ?
Si6 O6 1.649(7) . ?
Si6 C31 1.878(5) . ?
Si7 O19 1.598(7) . ?
Si7 O6 1.613(7) . ?
Si7 O7 1.634(7) . ?
Si7 C37 1.852(8) . ?
Si8 O20 1.584(7) . ?
Si8 O8 1.632(8) . ?
Si8 O7 1.652(7) . ?
Si8 C43 1.877(6) . ?
Si9 O21 1.566(6) . ?
Si9 O9 1.634(6) . ?
Si9 O8 1.651(8) . ?
Si9 C49 1.864(5) . ?
Si10 O22 1.576(6) . ?
Si10 O10 1.621(6) . ?
Si10 O9 1.630(6) . ?
Si10 C55 1.869(8) . ?
Si11 O23 1.586(6) . ?
Si11 O11 1.622(7) . ?
Si11 O10 1.644(6) . ?
Si11 C61 1.858(5) . ?
Si12 O24 1.573(7) . ?
Si12 O11 1.632(8) . ?
Si12 O12 1.672(7) . ?
Si12 C67 1.868(5) . ?
C1 C2 1.394(3) . ?
C1 C6 1.396(3) . ?
C2 C3 1.395(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.395(3) . ?
C7 C8 1.396(3) . ?
C8 C9 1.395(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.395(3) . ?
C13 C18 1.396(2) . ?
C14 C15 1.396(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.395(3) . ?
C19 C20 1.396(3) . ?
C20 C21 1.395(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.396(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.395(3) . ?
C25 C26 1.395(3) . ?
C26 C27 1.396(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.395(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.395(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.395(3) . ?
C37 C38 1.396(3) . ?
C38 C39 1.396(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.395(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.395(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.396(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.395(3) . ?
C43 C48 1.396(3) . ?
C44 C45 1.396(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.395(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(3) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.395(3) . ?
C49 C54 1.396(3) . ?
C50 C51 1.395(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.395(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.395(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.396(3) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.395(3) . ?
C55 C60 1.395(3) . ?
C56 C57 1.395(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.395(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.395(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.395(3) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.395(3) . ?
C61 C66 1.396(3) . ?
C62 C63 1.396(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.395(3) . ?
C63 H63 0.9500 . ?
C64 C65 1.395(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.395(3) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.395(3) . ?
C67 C72 1.396(3) . ?
C68 C69 1.395(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.395(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.395(3) . ?
C70 H70 0.9500 . ?
C71 C72 1.395(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
O25 C73 1.429(3) . ?
O25 H25O 0.8999 . ?
C73 C74 1.523(3) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
O26 C75 1.430(3) . ?
O26 H26O 0.9001 . ?
C75 C76 1.524(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
O27 C77 1.430(3) . ?
O27 H27O 0.9000 . ?
C77 C78 1.524(3) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O28 C79 1.429(3) . ?
O28 H28O 0.9001 . ?
C79 C80 1.522(3) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
O29 C81 1.430(3) . ?
O29 H29O 0.9001 . ?
C81 C82 1.525(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
O30 C83 1.432(3) . ?
O30 H30O 0.9006 . ?
C83 C84 1.524(3) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
O31 C85 1.430(3) . ?
O31 H31O 0.9002 . ?
C85 C86 1.525(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?

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
O15 Cs1 O25 73.04(17) . . ?
O15 Cs1 O1 68.40(15) . . ?
O25 Cs1 O1 139.82(17) . . ?
O15 Cs1 O26 135.3(4) . . ?
O25 Cs1 O26 143.2(4) . . ?
O1 Cs1 O26 68.6(4) . . ?
O15 Cs1 O12 89.67(15) . . ?
O25 Cs1 O12 121.93(18) . . ?
O1 Cs1 O12 48.53(16) . . ?
O26 Cs1 O12 52.1(3) . . ?
O15 Cs1 O23 50.90(14) . . ?
O25 Cs1 O23 50.42(17) . . ?
O1 Cs1 O23 94.89(15) . . ?
O26 Cs1 O23 122.7(4) . . ?
O12 Cs1 O23 75.39(16) . . ?
O15 Cs1 C17 99.60(13) . 15_566 ?
O25 Cs1 C17 101.51(17) . 15_566 ?
O1 Cs1 C17 95.67(14) . 15_566 ?
O26 Cs1 C17 96.0(4) . 15_566 ?
O12 Cs1 C17 136.33(16) . 15_566 ?
O23 Cs1 C17 141.09(15) . 15_566 ?
O15 Cs1 C18 106.09(13) . 15_566 ?
O25 Cs1 C18 82.96(16) . 15_566 ?
O1 Cs1 C18 118.04(14) . 15_566 ?
O26 Cs1 C18 104.1(3) . 15_566 ?
O12 Cs1 C18 154.05(15) . 15_566 ?
O23 Cs1 C18 130.54(14) . 15_566 ?
C17 Cs1 C18 22.38(6) 15_566 15_566 ?
O15 Cs1 C16 113.02(14) . 15_566 ?
O25 Cs1 C16 121.62(16) . 15_566 ?
O1 Cs1 C16 84.53(13) . 15_566 ?
O26 Cs1 C16 74.0(4) . 15_566 ?
O12 Cs1 C16 116.23(15) . 15_566 ?
O23 Cs1 C16 161.86(15) . 15_566 ?
C17 Cs1 C16 22.26(5) 15_566 15_566 ?
C18 Cs1 C16 38.72(7) 15_566 15_566 ?
O15 Cs1 O11 87.21(15) . . ?
O25 Cs1 O11 79.44(17) . . ?
O1 Cs1 O11 87.72(16) . . ?
O26 Cs1 O11 79.6(4) . . ?
O12 Cs1 O11 43.93(17) . . ?
O23 Cs1 O11 44.06(15) . . ?
C17 Cs1 O11 173.12(13) 15_566 . ?
C18 Cs1 O11 153.77(14) 15_566 . ?
C16 Cs1 O11 153.56(15) 15_566 . ?
O15 Cs1 C73 63.0(2) . . ?
O25 Cs1 C73 21.77(11) . . ?
O1 Cs1 C73 130.58(19) . . ?
O26 Cs1 C73 160.8(4) . . ?
O12 Cs1 C73 136.35(17) . . ?
O23 Cs1 C73 60.97(16) . . ?
C17 Cs1 C73 84.13(15) 15_566 . ?
C18 Cs1 C73 69.57(15) 15_566 . ?
C16 Cs1 C73 106.00(15) 15_566 . ?
O11 Cs1 C73 98.23(15) . . ?
O15 Cs1 C13 126.23(14) . 15_566 ?
O25 Cs1 C13 84.20(16) . 15_566 ?
O1 Cs1 C13 128.19(13) . 15_566 ?
O26 Cs1 C13 90.3(3) . 15_566 ?
O12 Cs1 C13 142.14(14) . 15_566 ?
O23 Cs1 C13 134.50(14) . 15_566 ?
C17 Cs1 C13 38.03(5) 15_566 15_566 ?
C18 Cs1 C13 21.36(4) 15_566 15_566 ?
C16 Cs1 C13 43.72(7) 15_566 15_566 ?
O11 Cs1 C13 136.03(13) . 15_566 ?
C73 Cs1 C13 77.91(17) . 15_566 ?
O27 Cs2 O25 98.5(3) . 12_767 ?
O27 Cs2 O3 152.5(3) . . ?
O25 Cs2 O3 84.54(16) 12_767 . ?
O27 Cs2 O14 84.7(2) . . ?
O25 Cs2 O14 115.55(17) 12_767 . ?
O3 Cs2 O14 69.53(17) . . ?
O27 Cs2 O18 86.7(3) . . ?
O25 Cs2 O18 165.40(18) 12_767 . ?
O3 Cs2 O18 84.61(16) . . ?
O14 Cs2 O18 51.08(16) . . ?
O27 Cs2 O4 144.1(3) . . ?
O25 Cs2 O4 115.92(16) 12_767 . ?
O3 Cs2 O4 48.51(14) . . ?
O14 Cs2 O4 89.14(16) . . ?
O18 Cs2 O4 62.53(17) . . ?
O27 Cs2 C64 91.9(3) . 12_767 ?
O25 Cs2 C64 97.71(15) 12_767 12_767 ?
O3 Cs2 C64 114.92(18) . 12_767 ?
O14 Cs2 C64 146.72(14) . 12_767 ?
O18 Cs2 C64 95.71(14) . 12_767 ?
O4 Cs2 C64 74.38(17) . 12_767 ?
O27 Cs2 C65 113.8(3) . 12_767 ?
O25 Cs2 C65 88.21(15) 12_767 12_767 ?
O3 Cs2 C65 93.56(16) . 12_767 ?
O14 Cs2 C65 148.14(14) . 12_767 ?
O18 Cs2 C65 102.19(15) . 12_767 ?
O4 Cs2 C65 60.39(13) . 12_767 ?
C64 Cs2 C65 22.75(6) 12_767 12_767 ?
O27 Cs2 C63 76.3(2) . 12_767 ?
O25 Cs2 C63 84.69(16) 12_767 12_767 ?
O3 Cs2 C63 131.19(15) . 12_767 ?
O14 Cs2 C63 154.31(15) . 12_767 ?
O18 Cs2 C63 109.85(15) . 12_767 ?
O4 Cs2 C63 96.07(15) . 12_767 ?
C64 Cs2 C63 22.06(6) 12_767 12_767 ?
C65 Cs2 C63 38.65(7) 12_767 12_767 ?
O27 Cs2 C73 87.0(3) . 12_767 ?
O25 Cs2 C73 20.84(13) 12_767 12_767 ?
O3 Cs2 C73 86.81(15) . 12_767 ?
O14 Cs2 C73 97.38(17) . 12_767 ?
O18 Cs2 C73 148.29(17) . 12_767 ?
O4 Cs2 C73 128.98(16) . 12_767 ?
C64 Cs2 C73 115.54(15) 12_767 12_767 ?
C65 Cs2 C73 108.78(17) 12_767 12_767 ?
C63 Cs2 C73 98.73(16) 12_767 12_767 ?
O27 Cs2 C66 117.1(2) . 12_767 ?
O25 Cs2 C66 67.43(15) 12_767 12_767 ?
O3 Cs2 C66 89.44(13) . 12_767 ?
O14 Cs2 C66 157.80(16) . 12_767 ?
O18 Cs2 C66 122.18(15) . 12_767 ?
O4 Cs2 C66 70.98(13) . 12_767 ?
C64 Cs2 C66 37.62(8) 12_767 12_767 ?
C65 Cs2 C66 20.88(5) 12_767 12_767 ?
C63 Cs2 C66 42.85(7) 12_767 12_767 ?
C73 Cs2 C66 88.13(16) 12_767 12_767 ?
O21 Cs3 O7 65.80(17) . . ?
O21 Cs3 O6 87.21(17) . . ?
O7 Cs3 O6 48.55(17) . . ?
O21 Cs3 O30 158.9(2) . 4_464 ?
O7 Cs3 O30 133.97(19) . 4_464 ?
O6 Cs3 O30 101.85(19) . 4_464 ?
O21 Cs3 O28 65.2(2) . . ?
O7 Cs3 O28 129.7(2) . . ?
O6 Cs3 O28 118.4(3) . . ?
O30 Cs3 O28 93.8(3) 4_464 . ?
O21 Cs3 O17 51.38(15) . . ?
O7 Cs3 O17 90.32(15) . . ?
O6 Cs3 O17 69.90(17) . . ?
O30 Cs3 O17 113.7(2) 4_464 . ?
O28 Cs3 O17 49.5(3) . . ?
O21 Cs3 O29 114.6(5) . . ?
O7 Cs3 O29 51.7(5) . . ?
O6 Cs3 O29 66.7(6) . . ?
O30 Cs3 O29 86.5(5) 4_464 . ?
O28 Cs3 O29 174.6(7) . . ?
O17 Cs3 O29 135.1(6) . . ?
O21 Cs3 C47 92.31(14) . 4_464 ?
O7 Cs3 C47 90.16(16) . 4_464 ?
O6 Cs3 C47 134.38(19) . 4_464 ?
O30 Cs3 C47 94.7(2) 4_464 4_464 ?
O28 Cs3 C47 102.3(3) . 4_464 ?
O17 Cs3 C47 139.08(17) . 4_464 ?
O29 Cs3 C47 72.3(7) . 4_464 ?
O21 Cs3 C48 100.94(15) . 4_464 ?
O7 Cs3 C48 112.66(15) . 4_464 ?
O6 Cs3 C48 154.16(17) . 4_464 ?
O30 Cs3 C48 79.2(2) 4_464 4_464 ?
O28 Cs3 C48 87.1(3) . 4_464 ?
O17 Cs3 C48 133.79(16) . 4_464 ?
O29 Cs3 C48 87.7(7) . 4_464 ?
C47 Cs3 C48 22.50(6) 4_464 4_464 ?
O21 Cs3 C46 104.70(16) . 4_464 ?
O7 Cs3 C46 79.34(14) . 4_464 ?
O6 Cs3 C46 115.90(17) . 4_464 ?
O30 Cs3 C46 88.6(2) 4_464 4_464 ?
O28 Cs3 C46 123.8(3) . 4_464 ?
O17 Cs3 C46 155.99(16) . 4_464 ?
O29 Cs3 C46 50.9(7) . 4_464 ?
C47 Cs3 C46 21.88(5) 4_464 4_464 ?
C48 Cs3 C46 38.37(7) 4_464 4_464 ?
O21 Cs3 C43 121.76(15) . 4_464 ?
O7 Cs3 C43 122.36(14) . 4_464 ?
O6 Cs3 C43 145.20(17) . 4_464 ?
O30 Cs3 C43 58.5(2) 4_464 4_464 ?
O28 Cs3 C43 92.9(3) . 4_464 ?
O17 Cs3 C43 142.30(16) . 4_464 ?
O29 Cs3 C43 82.6(6) . 4_464 ?
C47 Cs3 C43 37.81(6) 4_464 4_464 ?
C48 Cs3 C43 21.19(4) 4_464 4_464 ?
C46 Cs3 C43 43.06(7) 4_464 4_464 ?
O24 Cs4 O10 69.55(18) . . ?
O24 Cs4 O9 89.73(16) . . ?
O10 Cs4 O9 49.00(15) . . ?
O24 Cs4 O30 65.5(2) . . ?
O10 Cs4 O30 133.4(2) . . ?
O9 Cs4 O30 118.3(2) . . ?
O24 Cs4 O20 50.94(17) . . ?
O10 Cs4 O20 91.23(15) . . ?
O9 Cs4 O20 69.70(17) . . ?
O30 Cs4 O20 50.4(2) . . ?
O24 Cs4 O28 157.5(3) . 3_655 ?
O10 Cs4 O28 129.7(2) . 3_655 ?
O9 Cs4 O28 96.3(2) . 3_655 ?
O30 Cs4 O28 92.7(3) . 3_655 ?
O20 Cs4 O28 111.3(3) . 3_655 ?
O24 Cs4 C27 93.05(15) . 3_655 ?
O10 Cs4 C27 89.20(15) . 3_655 ?
O9 Cs4 C27 133.64(17) . 3_655 ?
O30 Cs4 C27 104.7(2) . 3_655 ?
O20 Cs4 C27 140.66(17) . 3_655 ?
O28 Cs4 C27 98.2(3) 3_655 3_655 ?
O24 Cs4 C26 102.70(15) . 3_655 ?
O10 Cs4 C26 112.31(14) . 3_655 ?
O9 Cs4 C26 152.30(16) . 3_655 ?
O30 Cs4 C26 89.4(2) . 3_655 ?
O20 Cs4 C26 136.84(16) . 3_655 ?
O28 Cs4 C26 81.6(3) 3_655 3_655 ?
C27 Cs4 C26 23.21(6) 3_655 3_655 ?
O24 Cs4 C28 104.96(17) . 3_655 ?
O10 Cs4 C28 76.53(13) . 3_655 ?
O9 Cs4 C28 113.96(16) . 3_655 ?
O30 Cs4 C28 126.5(2) . 3_655 ?
O20 Cs4 C28 155.86(16) . 3_655 ?
O28 Cs4 C28 92.4(3) 3_655 3_655 ?
C27 Cs4 C28 22.13(5) 3_655 3_655 ?
C26 Cs4 C28 39.11(6) 3_655 3_655 ?
O24 Cs4 C25 124.03(15) . 3_655 ?
O10 Cs4 C25 119.74(13) . 3_655 ?
O9 Cs4 C25 140.67(16) . 3_655 ?
O30 Cs4 C25 95.8(2) . 3_655 ?
O20 Cs4 C25 146.06(16) . 3_655 ?
O28 Cs4 C25 60.9(2) 3_655 3_655 ?
C27 Cs4 C25 38.62(6) 3_655 3_655 ?
C26 Cs4 C25 21.55(4) 3_655 3_655 ?
C28 Cs4 C25 43.66(7) 3_655 3_655 ?
O15 Cu1 O23 91.9(2) . . ?
O15 Cu1 O22 173.8(2) . . ?
O23 Cu1 O22 94.3(2) . . ?
O15 Cu1 O16 95.0(2) . . ?
O23 Cu1 O16 170.6(3) . . ?
O22 Cu1 O16 78.7(2) . . ?
O21 Cu2 O17 91.9(3) . . ?
O21 Cu2 O16 173.4(2) . . ?
O17 Cu2 O16 94.7(2) . . ?
O21 Cu2 O22 94.8(2) . . ?
O17 Cu2 O22 167.5(3) . . ?
O16 Cu2 O22 78.8(2) . . ?
O18 Cu3 O14 91.2(3) . . ?
O18 Cu3 O13 173.1(3) . . ?
O14 Cu3 O13 95.2(3) . . ?
O18 Cu3 O19 95.3(3) . . ?
O14 Cu3 O19 169.9(3) . . ?
O13 Cu3 O19 78.0(2) . . ?
O24 Cu4 O20 91.3(3) . . ?
O24 Cu4 O19 174.4(3) . . ?
O20 Cu4 O19 94.1(3) . . ?
O24 Cu4 O13 95.0(3) . . ?
O20 Cu4 O13 171.1(3) . . ?
O19 Cu4 O13 79.5(3) . . ?
O13 Si1 O1 110.2(3) . . ?
O13 Si1 O12 107.9(3) . . ?
O1 Si1 O12 106.7(4) . . ?
O13 Si1 C1 113.2(3) . . ?
O1 Si1 C1 110.5(4) . . ?
O12 Si1 C1 108.0(4) . . ?
O14 Si2 O2 112.7(4) . . ?
O14 Si2 O1 110.3(3) . . ?
O2 Si2 O1 107.3(3) . . ?
O14 Si2 C7 113.4(3) . . ?
O2 Si2 C7 106.5(2) . . ?
O1 Si2 C7 106.3(3) . . ?
O15 Si3 O2 112.5(3) . . ?
O15 Si3 O3 112.0(3) . . ?
O2 Si3 O3 106.9(3) . . ?
O15 Si3 C13 108.5(3) . . ?
O2 Si3 C13 106.8(3) . . ?
O3 Si3 C13 110.0(2) . . ?
O16 Si4 O4 110.3(3) . . ?
O16 Si4 O3 110.1(3) . . ?
O4 Si4 O3 106.9(3) . . ?
O16 Si4 C19 111.4(3) . . ?
O4 Si4 C19 110.2(3) . . ?
O3 Si4 C19 107.9(3) . . ?
O17 Si5 O5 113.8(4) . . ?
O17 Si5 O4 110.3(3) . . ?
O5 Si5 O4 107.6(4) . . ?
O17 Si5 C25 114.7(3) . . ?
O5 Si5 C25 105.1(3) . . ?
O4 Si5 C25 104.7(3) . . ?
O18 Si6 O5 111.9(4) . . ?
O18 Si6 O6 111.8(3) . . ?
O5 Si6 O6 107.4(4) . . ?
O18 Si6 C31 110.6(3) . . ?
O5 Si6 C31 108.5(3) . . ?
O6 Si6 C31 106.4(4) . . ?
O19 Si7 O6 110.1(4) . . ?
O19 Si7 O7 109.0(4) . . ?
O6 Si7 O7 105.8(4) . . ?
O19 Si7 C37 112.4(5) . . ?
O6 Si7 C37 111.8(4) . . ?
O7 Si7 C37 107.5(3) . . ?
O20 Si8 O8 113.7(4) . . ?
O20 Si8 O7 109.7(3) . . ?
O8 Si8 O7 107.7(4) . . ?
O20 Si8 C43 113.1(3) . . ?
O8 Si8 C43 106.6(4) . . ?
O7 Si8 C43 105.6(3) . . ?
O21 Si9 O9 111.8(3) . . ?
O21 Si9 O8 112.5(4) . . ?
O9 Si9 O8 106.2(4) . . ?
O21 Si9 C49 112.7(3) . . ?
O9 Si9 C49 106.7(3) . . ?
O8 Si9 C49 106.5(3) . . ?
O22 Si10 O10 108.4(3) . . ?
O22 Si10 O9 109.6(3) . . ?
O10 Si10 O9 107.1(3) . . ?
O22 Si10 C55 112.5(3) . . ?
O10 Si10 C55 110.5(3) . . ?
O9 Si10 C55 108.5(3) . . ?
O23 Si11 O11 111.4(4) . . ?
O23 Si11 O10 110.3(3) . . ?
O11 Si11 O10 109.4(4) . . ?
O23 Si11 C61 117.2(3) . . ?
O11 Si11 C61 103.3(3) . . ?
O10 Si11 C61 104.7(3) . . ?
O24 Si12 O11 113.4(4) . . ?
O24 Si12 O12 111.9(4) . . ?
O11 Si12 O12 105.2(4) . . ?
O24 Si12 C67 111.9(4) . . ?
O11 Si12 C67 104.8(3) . . ?
O12 Si12 C67 109.2(3) . . ?
Si1 O1 Si2 125.3(4) . . ?
Si1 O1 Cs1 100.9(3) . . ?
Si2 O1 Cs1 120.7(3) . . ?
Si3 O2 Si2 135.8(4) . . ?
Si4 O3 Si3 125.5(4) . . ?
Si4 O3 Cs2 103.4(3) . . ?
Si3 O3 Cs2 119.5(3) . . ?
Si4 O4 Si5 125.5(4) . . ?
Si4 O4 Cs2 98.4(2) . . ?
Si5 O4 Cs2 125.6(3) . . ?
Si6 O5 Si5 132.7(4) . . ?
Si7 O6 Si6 127.0(4) . . ?
Si7 O6 Cs3 100.5(3) . . ?
Si6 O6 Cs3 118.8(3) . . ?
Si7 O7 Si8 124.5(4) . . ?
Si7 O7 Cs3 102.2(3) . . ?
Si8 O7 Cs3 123.6(3) . . ?
Si8 O8 Si9 133.7(4) . . ?
Si10 O9 Si9 127.2(4) . . ?
Si10 O9 Cs4 99.8(3) . . ?
Si9 O9 Cs4 120.8(3) . . ?
Si10 O10 Si11 126.8(4) . . ?
Si10 O10 Cs4 101.9(3) . . ?
Si11 O10 Cs4 121.0(3) . . ?
Si11 O11 Si12 143.6(5) . . ?
Si11 O11 Cs1 89.2(3) . . ?
Si12 O11 Cs1 95.7(3) . . ?
Si1 O12 Si12 126.6(4) . . ?
Si1 O12 Cs1 99.5(3) . . ?
Si12 O12 Cs1 114.9(4) . . ?
Si1 O13 Cu3 123.0(3) . . ?
Si1 O13 Cu4 125.6(3) . . ?
Cu3 O13 Cu4 101.1(3) . . ?
Si2 O14 Cu3 130.8(4) . . ?
Si2 O14 Cs2 108.6(3) . . ?
Cu3 O14 Cs2 102.7(3) . . ?
Si3 O15 Cu1 134.2(3) . . ?
Si3 O15 Cs1 112.7(3) . . ?
Cu1 O15 Cs1 105.3(2) . . ?
Si4 O16 Cu2 124.7(3) . . ?
Si4 O16 Cu1 123.6(3) . . ?
Cu2 O16 Cu1 101.2(2) . . ?
Si5 O17 Cu2 131.6(4) . . ?
Si5 O17 Cs3 109.0(3) . . ?
Cu2 O17 Cs3 99.5(2) . . ?
Si6 O18 Cu3 133.9(4) . . ?
Si6 O18 Cs2 116.9(3) . . ?
Cu3 O18 Cs2 103.4(3) . . ?
Si7 O19 Cu4 124.1(4) . . ?
Si7 O19 Cu3 123.6(4) . . ?
Cu4 O19 Cu3 101.3(3) . . ?
Si8 O20 Cu4 132.8(4) . . ?
Si8 O20 Cs4 109.9(3) . . ?
Cu4 O20 Cs4 99.0(2) . . ?
Si9 O21 Cu2 133.8(4) . . ?
Si9 O21 Cs3 113.9(3) . . ?
Cu2 O21 Cs3 104.8(2) . . ?
Si10 O22 Cu1 126.7(3) . . ?
Si10 O22 Cu2 126.5(3) . . ?
Cu1 O22 Cu2 101.2(3) . . ?
Si11 O23 Cu1 127.7(4) . . ?
Si11 O23 Cs1 106.0(3) . . ?
Cu1 O23 Cs1 97.6(2) . . ?
Si12 O24 Cu4 131.9(4) . . ?
Si12 O24 Cs4 111.5(3) . . ?
Cu4 O24 Cs4 104.8(3) . . ?
C2 C1 C6 119.9(2) . . ?
C2 C1 Si1 122.1(5) . . ?
C6 C1 Si1 118.0(5) . . ?
C1 C2 C3 120.1(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C12 C7 C8 119.9(2) . . ?
C12 C7 Si2 121.9(4) . . ?
C8 C7 Si2 118.2(4) . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.0(2) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 120.1(2) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C18 119.9(2) . . ?
C14 C13 Si3 117.9(3) . . ?
C18 C13 Si3 122.2(4) . . ?
C14 C13 Cs1 83.9(2) . 12_767 ?
C18 C13 Cs1 71.5(2) . 12_767 ?
Si3 C13 Cs1 115.36(11) . 12_767 ?
C13 C14 C15 120.1(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 119.9(2) . . ?
C16 C15 Cs1 71.6(2) . 12_767 ?
C14 C15 Cs1 82.94(11) . 12_767 ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
Cs1 C15 H15 116.0 12_767 . ?
C15 C16 C17 120.0(2) . . ?
C15 C16 Cs1 87.2(2) . 12_767 ?
C17 C16 Cs1 74.3(2) . 12_767 ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
Cs1 C16 H16 108.6 12_767 . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 Cs1 83.4(2) . 12_767 ?
C18 C17 Cs1 82.36(11) . 12_767 ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
Cs1 C17 H17 104.3 12_767 . ?
C17 C18 C13 120.0(2) . . ?
C17 C18 Cs1 75.26(11) . 12_767 ?
C13 C18 Cs1 87.2(2) . 12_767 ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
Cs1 C18 H18 107.7 12_767 . ?
C24 C19 C20 119.9(2) . . ?
C24 C19 Si4 119.3(4) . . ?
C20 C19 Si4 120.9(4) . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 119.9(2) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C19 C24 C23 120.1(2) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C30 C25 C26 120.0(2) . . ?
C30 C25 Si5 117.6(4) . . ?
C26 C25 Si5 122.4(4) . . ?
C30 C25 Cs4 89.6(2) . 4_464 ?
C26 C25 Cs4 66.8(2) . 4_464 ?
Si5 C25 Cs4 114.17(13) . 4_464 ?
C25 C26 C27 120.0(2) . . ?
C25 C26 Cs4 91.6(2) . 4_464 ?
C27 C26 Cs4 76.37(12) . 4_464 ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
Cs4 C26 H26 102.0 4_464 . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 Cs4 89.6(3) . 4_464 ?
C26 C27 Cs4 80.42(11) . 4_464 ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
Cs4 C27 H27 100.0 4_464 . ?
C27 C28 C29 120.0(2) . . ?
C27 C28 Cs4 68.3(2) . 4_464 ?
C29 C28 Cs4 91.5(2) . 4_464 ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
Cs4 C28 H28 110.1 4_464 . ?
C28 C29 C30 120.0(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.0(2) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C32 C31 C36 119.9(2) . . ?
C32 C31 Si6 119.3(4) . . ?
C36 C31 Si6 120.8(5) . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.0(2) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 120.0(2) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C42 C37 C38 120.0(2) . . ?
C42 C37 Si7 118.4(7) . . ?
C38 C37 Si7 121.7(7) . . ?
C37 C38 C39 120.0(2) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0(2) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.1(2) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.0(2) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 120.0(2) . . ?
C37 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C48 119.9(2) . . ?
C44 C43 Si8 118.4(4) . . ?
C48 C43 Si8 121.7(4) . . ?
C44 C43 Cs3 87.3(2) . 3_655 ?
C48 C43 Cs3 69.0(2) . 3_655 ?
Si8 C43 Cs3 114.21(14) . 3_655 ?
C43 C44 C45 120.1(2) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 119.9(2) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C47 C46 C45 120.0(2) . . ?
C47 C46 Cs3 71.0(3) . 3_655 ?
C45 C46 Cs3 89.8(2) . 3_655 ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
Cs3 C46 H46 109.2 3_655 . ?
C46 C47 C48 120.0(2) . . ?
C46 C47 Cs3 87.1(3) . 3_655 ?
C48 C47 Cs3 81.39(12) . 3_655 ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
Cs3 C47 H47 101.6 3_655 . ?
C47 C48 C43 120.0(2) . . ?
C47 C48 Cs3 76.11(12) . 3_655 ?
C43 C48 Cs3 89.8(2) . 3_655 ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
Cs3 C48 H48 104.1 3_655 . ?
C50 C49 C54 119.9(2) . . ?
C50 C49 Si9 118.9(4) . . ?
C54 C49 Si9 121.2(4) . . ?
C49 C50 C51 120.1(2) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.0(2) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C53 C52 C51 120.0(2) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.0(2) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C49 120.0(2) . . ?
C53 C54 H54 120.0 . . ?
C49 C54 H54 120.0 . . ?
C56 C55 C60 120.0(2) . . ?
C56 C55 Si10 119.3(3) . . ?
C60 C55 Si10 120.8(3) . . ?
C57 C56 C55 120.0(2) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C58 C57 C56 120.0(2) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 120.0(2) . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C60 C59 C58 120.0(2) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C55 C60 C59 120.0(2) . . ?
C55 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C62 C61 C66 120.0(2) . . ?
C62 C61 Si11 121.6(4) . . ?
C66 C61 Si11 118.5(4) . . ?
C61 C62 C63 120.0(2) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 C62 120.0(2) . . ?
C64 C63 Cs2 69.3(2) . 15_566 ?
C62 C63 Cs2 92.91(11) . 15_566 ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
Cs2 C63 H63 107.6 15_566 . ?
C63 C64 C65 120.0(2) . . ?
C63 C64 Cs2 88.7(3) . 15_566 ?
C65 C64 Cs2 82.9(3) . 15_566 ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
Cs2 C64 H64 98.4 15_566 . ?
C66 C65 C64 120.0(2) . . ?
C66 C65 Cs2 93.04(11) . 15_566 ?
C64 C65 Cs2 74.3(2) . 15_566 ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
Cs2 C65 H65 102.5 15_566 . ?
C65 C66 C61 120.0(2) . . ?
C65 C66 Cs2 66.09(12) . 15_566 ?
C61 C66 Cs2 88.8(2) . 15_566 ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
Cs2 C66 H66 115.2 15_566 . ?
C68 C67 C72 120.0(2) . . ?
C68 C67 Si12 119.4(4) . . ?
C72 C67 Si12 120.7(4) . . ?
C67 C68 C69 120.0(2) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 C68 120.0(2) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C70 C71 120.1(2) . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C72 119.9(2) . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 C67 120.0(2) . . ?
C71 C72 H72 120.0 . . ?
C67 C72 H72 120.0 . . ?
C73 O25 Cs2 108.1(6) . 15_566 ?
C73 O25 Cs1 104.0(5) . . ?
Cs2 O25 Cs1 122.5(2) 15_566 . ?
C73 O25 H25O 109.0 . . ?
Cs2 O25 H25O 136.3 15_566 . ?
Cs1 O25 H25O 68.5 . . ?
O25 C73 C74 110.1(3) . . ?
O25 C73 H73A 109.6 . . ?
C74 C73 H73A 109.6 . . ?
O25 C73 H73B 109.6 . . ?
C74 C73 H73B 109.6 . . ?
H73A C73 H73B 108.1 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 O26 Cs1 140.1(12) . . ?
C75 O26 H26O 107.7 . . ?
Cs1 O26 H26O 78.6 . . ?
O26 C75 C76 110.0(3) . . ?
O26 C75 H75A 109.7 . . ?
C76 C75 H75A 109.7 . . ?
O26 C75 H75B 109.7 . . ?
C76 C75 H75B 109.7 . . ?
H75A C75 H75B 108.2 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C77 O27 Cs2 158.8(7) . . ?
C77 O27 H27O 109.3 . . ?
Cs2 O27 H27O 91.8 . . ?
O27 C77 C78 109.9(3) . . ?
O27 C77 H77A 109.7 . . ?
C78 C77 H77A 109.7 . . ?
O27 C77 H77B 109.7 . . ?
C78 C77 H77B 109.7 . . ?
H77A C77 H77B 108.2 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C79 O28 Cs3 157.5(11) . . ?
C79 O28 Cs4 108.8(7) . 4_464 ?
Cs3 O28 Cs4 86.2(3) . 4_464 ?
C79 O28 H28O 108.4 . . ?
Cs3 O28 H28O 76.9 . . ?
Cs4 O28 H28O 118.4 4_464 . ?
O28 C79 C80 110.2(3) . . ?
O28 C79 H79A 109.6 . . ?
C80 C79 H79A 109.6 . . ?
O28 C79 H79B 109.6 . . ?
C80 C79 H79B 109.6 . . ?
H79A C79 H79B 108.1 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 O29 Cs3 164(3) . . ?
C81 O29 H29O 114.8 . . ?
Cs3 O29 H29O 67.7 . . ?
O29 C81 C82 109.9(3) . . ?
O29 C81 H81A 109.7 . . ?
C82 C81 H81A 109.7 . . ?
O29 C81 H81B 109.7 . . ?
C82 C81 H81B 109.7 . . ?
H81A C81 H81B 108.2 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C83 O30 Cs3 119.7(7) . 3_655 ?
C83 O30 Cs4 148.3(9) . . ?
Cs3 O30 Cs4 87.1(2) 3_655 . ?
C83 O30 H30O 108.7 . . ?
Cs3 O30 H30O 116.4 3_655 . ?
Cs4 O30 H30O 68.0 . . ?
O30 C83 C84 109.8(3) . . ?
O30 C83 H83A 109.7 . . ?
C84 C83 H83A 109.7 . . ?
O30 C83 H83B 109.7 . . ?
C84 C83 H83B 109.7 . . ?
H83A C83 H83B 108.2 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C85 O31 H31O 109.9 . . ?
O31 C85 C86 109.9(3) . . ?
O31 C85 H85A 109.7 . . ?
C86 C85 H85A 109.7 . . ?
O31 C85 H85B 109.7 . . ?
C86 C85 H85B 109.7 . . ?
H85A C85 H85B 108.2 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?

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
O13 Si1 O1 Si2 -43.6(6) . . . . ?
O12 Si1 O1 Si2 -160.5(4) . . . . ?
C1 Si1 O1 Si2 82.3(5) . . . . ?
O13 Si1 O1 Cs1 97.1(3) . . . . ?
O12 Si1 O1 Cs1 -19.8(3) . . . . ?
C1 Si1 O1 Cs1 -137.00(19) . . . . ?
O14 Si2 O1 Si1 3.6(6) . . . . ?
O2 Si2 O1 Si1 126.7(5) . . . . ?
C7 Si2 O1 Si1 -119.7(4) . . . . ?
O14 Si2 O1 Cs1 -130.0(4) . . . . ?
O2 Si2 O1 Cs1 -7.0(4) . . . . ?
C7 Si2 O1 Cs1 106.7(3) . . . . ?
O15 Si3 O2 Si2 49.8(7) . . . . ?
O3 Si3 O2 Si2 -73.6(6) . . . . ?
C13 Si3 O2 Si2 168.7(5) . . . . ?
O14 Si2 O2 Si3 51.5(7) . . . . ?
O1 Si2 O2 Si3 -70.1(6) . . . . ?
C7 Si2 O2 Si3 176.4(5) . . . . ?
O16 Si4 O3 Si3 -38.7(6) . . . . ?
O4 Si4 O3 Si3 -158.6(4) . . . . ?
C19 Si4 O3 Si3 83.0(5) . . . . ?
O16 Si4 O3 Cs2 103.5(3) . . . . ?
O4 Si4 O3 Cs2 -16.3(3) . . . . ?
C19 Si4 O3 Cs2 -134.8(2) . . . . ?
O15 Si3 O3 Si4 6.0(6) . . . . ?
O2 Si3 O3 Si4 129.7(4) . . . . ?
C13 Si3 O3 Si4 -114.7(4) . . . . ?
O15 Si3 O3 Cs2 -130.8(3) . . . . ?
O2 Si3 O3 Cs2 -7.1(4) . . . . ?
C13 Si3 O3 Cs2 108.5(3) . . . . ?
O16 Si4 O4 Si5 41.6(6) . . . . ?
O3 Si4 O4 Si5 161.3(4) . . . . ?
C19 Si4 O4 Si5 -81.8(5) . . . . ?
O16 Si4 O4 Cs2 -104.3(3) . . . . ?
O3 Si4 O4 Cs2 15.4(3) . . . . ?
C19 Si4 O4 Cs2 132.3(3) . . . . ?
O17 Si5 O4 Si4 -3.8(6) . . . . ?
O5 Si5 O4 Si4 -128.4(5) . . . . ?
C25 Si5 O4 Si4 120.1(4) . . . . ?
O17 Si5 O4 Cs2 133.2(3) . . . . ?
O5 Si5 O4 Cs2 8.6(4) . . . . ?
C25 Si5 O4 Cs2 -102.9(3) . . . . ?
O18 Si6 O5 Si5 -43.1(7) . . . . ?
O6 Si6 O5 Si5 80.0(6) . . . . ?
C31 Si6 O5 Si5 -165.5(5) . . . . ?
O17 Si5 O5 Si6 -58.9(7) . . . . ?
O4 Si5 O5 Si6 63.6(6) . . . . ?
C25 Si5 O5 Si6 174.8(5) . . . . ?
O19 Si7 O6 Si6 37.3(7) . . . . ?
O7 Si7 O6 Si6 155.0(5) . . . . ?
C37 Si7 O6 Si6 -88.3(6) . . . . ?
O19 Si7 O6 Cs3 -101.5(3) . . . . ?
O7 Si7 O6 Cs3 16.2(4) . . . . ?
C37 Si7 O6 Cs3 132.9(3) . . . . ?
O18 Si6 O6 Si7 -5.3(7) . . . . ?
O5 Si6 O6 Si7 -128.4(5) . . . . ?
C31 Si6 O6 Si7 115.6(5) . . . . ?
O18 Si6 O6 Cs3 127.1(4) . . . . ?
O5 Si6 O6 Cs3 3.9(4) . . . . ?
C31 Si6 O6 Cs3 -112.0(3) . . . . ?
O19 Si7 O7 Si8 -44.8(6) . . . . ?
O6 Si7 O7 Si8 -163.1(5) . . . . ?
C37 Si7 O7 Si8 77.3(6) . . . . ?
O19 Si7 O7 Cs3 101.8(3) . . . . ?
O6 Si7 O7 Cs3 -16.6(4) . . . . ?
C37 Si7 O7 Cs3 -136.2(4) . . . . ?
O20 Si8 O7 Si7 5.9(6) . . . . ?
O8 Si8 O7 Si7 130.1(5) . . . . ?
C43 Si8 O7 Si7 -116.3(5) . . . . ?
O20 Si8 O7 Cs3 -133.8(4) . . . . ?
O8 Si8 O7 Cs3 -9.6(5) . . . . ?
C43 Si8 O7 Cs3 104.0(4) . . . . ?
O20 Si8 O8 Si9 58.4(7) . . . . ?
O7 Si8 O8 Si9 -63.4(7) . . . . ?
C43 Si8 O8 Si9 -176.3(5) . . . . ?
O21 Si9 O8 Si8 42.8(7) . . . . ?
O9 Si9 O8 Si8 -79.8(6) . . . . ?
C49 Si9 O8 Si8 166.8(5) . . . . ?
O22 Si10 O9 Si9 -38.1(6) . . . . ?
O10 Si10 O9 Si9 -155.5(5) . . . . ?
C55 Si10 O9 Si9 85.2(5) . . . . ?
Cs4 Si10 O9 Si9 -141.6(6) . . . . ?
O22 Si10 O9 Cs4 103.5(3) . . . . ?
O10 Si10 O9 Cs4 -13.9(3) . . . . ?
C55 Si10 O9 Cs4 -133.25(16) . . . . ?
O21 Si9 O9 Si10 8.2(6) . . . . ?
O8 Si9 O9 Si10 131.3(5) . . . . ?
C49 Si9 O9 Si10 -115.4(5) . . . . ?
O21 Si9 O9 Cs4 -126.3(4) . . . . ?
O8 Si9 O9 Cs4 -3.2(4) . . . . ?
C49 Si9 O9 Cs4 110.1(3) . . . . ?
O22 Si10 O10 Si11 40.6(6) . . . . ?
O9 Si10 O10 Si11 158.9(5) . . . . ?
C55 Si10 O10 Si11 -83.1(5) . . . . ?
O22 Si10 O10 Cs4 -104.0(3) . . . . ?
O9 Si10 O10 Cs4 14.2(3) . . . . ?
C55 Si10 O10 Cs4 132.3(2) . . . . ?
O23 Si11 O10 Si10 -0.4(6) . . . . ?
O11 Si11 O10 Si10 -123.4(5) . . . . ?
C61 Si11 O10 Si10 126.5(4) . . . . ?
O23 Si11 O10 Cs4 138.2(3) . . . . ?
O11 Si11 O10 Cs4 15.2(4) . . . . ?
C61 Si11 O10 Cs4 -94.9(3) . . . . ?
O23 Si11 O11 Si12 -71.3(9) . . . . ?
O10 Si11 O11 Si12 50.9(9) . . . . ?
C61 Si11 O11 Si12 162.0(8) . . . . ?
O23 Si11 O11 Cs1 27.2(3) . . . . ?
O10 Si11 O11 Cs1 149.5(2) . . . . ?
C61 Si11 O11 Cs1 -99.43(16) . . . . ?
O24 Si12 O11 Si11 -30.6(10) . . . . ?
O12 Si12 O11 Si11 91.9(9) . . . . ?
C67 Si12 O11 Si11 -152.9(8) . . . . ?
O24 Si12 O11 Cs1 -127.1(3) . . . . ?
O12 Si12 O11 Cs1 -4.6(3) . . . . ?
C67 Si12 O11 Cs1 110.6(2) . . . . ?
O13 Si1 O12 Si12 32.1(6) . . . . ?
O1 Si1 O12 Si12 150.5(5) . . . . ?
C1 Si1 O12 Si12 -90.7(6) . . . . ?
O13 Si1 O12 Cs1 -98.9(3) . . . . ?
O1 Si1 O12 Cs1 19.5(3) . . . . ?
C1 Si1 O12 Cs1 138.3(3) . . . . ?
O24 Si12 O12 Si1 4.4(7) . . . . ?
O11 Si12 O12 Si1 -119.1(6) . . . . ?
C67 Si12 O12 Si1 128.9(5) . . . . ?
O24 Si12 O12 Cs1 129.3(4) . . . . ?
O11 Si12 O12 Cs1 5.8(4) . . . . ?
C67 Si12 O12 Cs1 -106.3(3) . . . . ?
O1 Si1 O13 Cu3 53.1(5) . . . . ?
O12 Si1 O13 Cu3 169.2(4) . . . . ?
C1 Si1 O13 Cu3 -71.3(5) . . . . ?
O1 Si1 O13 Cu4 -168.6(4) . . . . ?
O12 Si1 O13 Cu4 -52.5(5) . . . . ?
C1 Si1 O13 Cu4 67.0(6) . . . . ?
O2 Si2 O14 Cu3 -86.1(6) . . . . ?
O1 Si2 O14 Cu3 33.7(7) . . . . ?
C7 Si2 O14 Cu3 152.8(4) . . . . ?
O2 Si2 O14 Cs2 40.6(4) . . . . ?
O1 Si2 O14 Cs2 160.5(3) . . . . ?
C7 Si2 O14 Cs2 -80.4(3) . . . . ?
O2 Si3 O15 Cu1 -102.4(5) . . . . ?
O3 Si3 O15 Cu1 18.0(6) . . . . ?
C13 Si3 O15 Cu1 139.7(4) . . . . ?
O2 Si3 O15 Cs1 41.1(4) . . . . ?
O3 Si3 O15 Cs1 161.6(3) . . . . ?
C13 Si3 O15 Cs1 -76.8(3) . . . . ?
O23 Cu1 O15 Si3 179.9(5) . . . . ?
O16 Cu1 O15 Si3 -6.5(5) . . . . ?
O23 Cu1 O15 Cs1 34.5(3) . . . . ?
O16 Cu1 O15 Cs1 -151.9(2) . . . . ?
O4 Si4 O16 Cu2 -50.6(5) . . . . ?
O3 Si4 O16 Cu2 -168.3(4) . . . . ?
C19 Si4 O16 Cu2 72.1(4) . . . . ?
O4 Si4 O16 Cu1 171.3(4) . . . . ?
O3 Si4 O16 Cu1 53.6(5) . . . . ?
C19 Si4 O16 Cu1 -66.0(4) . . . . ?
O5 Si5 O17 Cu2 88.2(6) . . . . ?
O4 Si5 O17 Cu2 -32.9(6) . . . . ?
C25 Si5 O17 Cu2 -150.8(4) . . . . ?
O5 Si5 O17 Cs3 -34.6(4) . . . . ?
O4 Si5 O17 Cs3 -155.6(3) . . . . ?
C25 Si5 O17 Cs3 86.5(3) . . . . ?
O5 Si6 O18 Cu3 101.9(6) . . . . ?
O6 Si6 O18 Cu3 -18.7(8) . . . . ?
C31 Si6 O18 Cu3 -137.0(5) . . . . ?
O5 Si6 O18 Cs2 -46.3(5) . . . . ?
O6 Si6 O18 Cs2 -166.9(3) . . . . ?
C31 Si6 O18 Cs2 74.7(4) . . . . ?
O14 Cu3 O18 Si6 179.4(6) . . . . ?
O19 Cu3 O18 Si6 7.1(6) . . . . ?
O14 Cu3 O18 Cs2 -29.5(3) . . . . ?
O19 Cu3 O18 Cs2 158.3(3) . . . . ?
O6 Si7 O19 Cu4 171.5(4) . . . . ?
O7 Si7 O19 Cu4 55.9(6) . . . . ?
C37 Si7 O19 Cu4 -63.1(5) . . . . ?
O6 Si7 O19 Cu3 -51.3(6) . . . . ?
O7 Si7 O19 Cu3 -166.9(4) . . . . ?
C37 Si7 O19 Cu3 74.0(4) . . . . ?
O8 Si8 O20 Cu4 -89.4(6) . . . . ?
O7 Si8 O20 Cu4 31.2(7) . . . . ?
C43 Si8 O20 Cu4 148.8(5) . . . . ?
O8 Si8 O20 Cs4 34.9(4) . . . . ?
O7 Si8 O20 Cs4 155.5(3) . . . . ?
C43 Si8 O20 Cs4 -86.9(3) . . . . ?
O9 Si9 O21 Cu2 19.8(7) . . . . ?
O8 Si9 O21 Cu2 -99.6(6) . . . . ?
C49 Si9 O21 Cu2 139.9(5) . . . . ?
O9 Si9 O21 Cs3 164.1(3) . . . . ?
O8 Si9 O21 Cs3 44.7(4) . . . . ?
C49 Si9 O21 Cs3 -75.8(3) . . . . ?
O10 Si10 O22 Cu1 -48.1(5) . . . . ?
O9 Si10 O22 Cu1 -164.7(4) . . . . ?
C55 Si10 O22 Cu1 74.4(5) . . . . ?
O10 Si10 O22 Cu2 163.5(4) . . . . ?
O9 Si10 O22 Cu2 46.8(5) . . . . ?
C55 Si10 O22 Cu2 -74.1(5) . . . . ?
O11 Si11 O23 Cu1 80.8(5) . . . . ?
O10 Si11 O23 Cu1 -40.9(6) . . . . ?
C61 Si11 O23 Cu1 -160.6(4) . . . . ?
O11 Si11 O23 Cs1 -32.4(4) . . . . ?
O10 Si11 O23 Cs1 -154.1(3) . . . . ?
C61 Si11 O23 Cs1 86.2(3) . . . . ?
O11 Si12 O24 Cu4 88.3(6) . . . . ?
O12 Si12 O24 Cu4 -30.5(7) . . . . ?
C67 Si12 O24 Cu4 -153.4(5) . . . . ?
O11 Si12 O24 Cs4 -48.0(5) . . . . ?
O12 Si12 O24 Cs4 -166.7(3) . . . . ?
C67 Si12 O24 Cs4 70.3(3) . . . . ?
O20 Cu4 O24 Si12 -171.9(6) . . . . ?
O13 Cu4 O24 Si12 14.4(6) . . . . ?
O20 Cu4 O24 Cs4 -33.6(3) . . . . ?
O13 Cu4 O24 Cs4 152.8(3) . . . . ?
O13 Si1 C1 C2 102.5(4) . . . . ?
O1 Si1 C1 C2 -21.7(4) . . . . ?
O12 Si1 C1 C2 -138.1(4) . . . . ?
O13 Si1 C1 C6 -77.5(4) . . . . ?
O1 Si1 C1 C6 158.3(4) . . . . ?
O12 Si1 C1 C6 41.9(4) . . . . ?
O14 Si2 C7 C12 35.8(4) . . . . ?
O2 Si2 C7 C12 -88.7(4) . . . . ?
O1 Si2 C7 C12 157.1(4) . . . . ?
O14 Si2 C7 C8 -144.2(4) . . . . ?
O2 Si2 C7 C8 91.3(4) . . . . ?
O1 Si2 C7 C8 -22.9(4) . . . . ?
O15 Si3 C13 C14 -58.7(3) . . . . ?
O2 Si3 C13 C14 179.8(3) . . . . ?
O3 Si3 C13 C14 64.1(3) . . . . ?
O15 Si3 C13 C18 121.3(3) . . . . ?
O2 Si3 C13 C18 -0.2(3) . . . . ?
O3 Si3 C13 C18 -115.9(3) . . . . ?
O15 Si3 C13 Cs1 -155.4(3) . . . 12_767 ?
O2 Si3 C13 Cs1 83.1(3) . . . 12_767 ?
O3 Si3 C13 Cs1 -32.6(3) . . . 12_767 ?
Cs1 C13 C14 C15 -64.49(15) 12_767 . . . ?
C13 C14 C15 Cs1 64.0(2) . . . 12_767 ?
Cs1 C15 C16 C17 -70.05(15) 12_767 . . . ?
C14 C15 C16 Cs1 70.06(15) . . . 12_767 ?
Cs1 C16 C17 C18 -77.23(14) 12_767 . . . ?
C15 C16 C17 Cs1 77.23(14) . . . 12_767 ?
Cs1 C17 C18 C13 -77.8(2) 12_767 . . . ?
C16 C17 C18 Cs1 77.8(2) . . . 12_767 ?
Cs1 C13 C18 C17 71.18(15) 12_767 . . . ?
C14 C13 C18 Cs1 -71.17(15) . . . 12_767 ?
Si3 C13 C18 Cs1 108.82(15) . . . 12_767 ?
O16 Si4 C19 C24 176.4(3) . . . . ?
O4 Si4 C19 C24 -60.8(4) . . . . ?
O3 Si4 C19 C24 55.5(3) . . . . ?
O16 Si4 C19 C20 -3.6(3) . . . . ?
O4 Si4 C19 C20 119.2(4) . . . . ?
O3 Si4 C19 C20 -124.5(3) . . . . ?
O17 Si5 C25 C30 55.0(4) . . . . ?
O5 Si5 C25 C30 -179.3(4) . . . . ?
O4 Si5 C25 C30 -66.1(4) . . . . ?
O17 Si5 C25 C26 -125.0(4) . . . . ?
O5 Si5 C25 C26 0.7(4) . . . . ?
O4 Si5 C25 C26 113.9(4) . . . . ?
O17 Si5 C25 Cs4 -48.1(4) . . . 4_464 ?
O5 Si5 C25 Cs4 77.6(3) . . . 4_464 ?
O4 Si5 C25 Cs4 -169.1(3) . . . 4_464 ?
Cs4 C25 C26 C27 75.18(17) 4_464 . . . ?
C30 C25 C26 Cs4 -75.17(18) . . . 4_464 ?
Si5 C25 C26 Cs4 104.82(17) . . . 4_464 ?
Cs4 C26 C27 C28 83.9(3) 4_464 . . . ?
C25 C26 C27 Cs4 -83.9(3) . . . 4_464 ?
Cs4 C27 C28 C29 78.66(14) 4_464 . . . ?
C26 C27 C28 Cs4 -78.66(14) . . . 4_464 ?
Cs4 C28 C29 C30 65.70(18) 4_464 . . . ?
Cs4 C25 C30 C29 -62.71(15) 4_464 . . . ?
O18 Si6 C31 C32 -48.3(5) . . . . ?
O5 Si6 C31 C32 74.8(5) . . . . ?
O6 Si6 C31 C32 -169.9(4) . . . . ?
O18 Si6 C31 C36 131.7(5) . . . . ?
O5 Si6 C31 C36 -105.2(5) . . . . ?
O6 Si6 C31 C36 10.1(4) . . . . ?
O19 Si7 C37 C42 -174.3(4) . . . . ?
O6 Si7 C37 C42 -50.0(4) . . . . ?
O7 Si7 C37 C42 65.7(4) . . . . ?
O19 Si7 C37 C38 5.7(4) . . . . ?
O6 Si7 C37 C38 130.0(4) . . . . ?
O7 Si7 C37 C38 -114.3(4) . . . . ?
O20 Si8 C43 C44 -49.9(4) . . . . ?
O8 Si8 C43 C44 -175.5(4) . . . . ?
O7 Si8 C43 C44 70.1(4) . . . . ?
O20 Si8 C43 C48 130.1(4) . . . . ?
O8 Si8 C43 C48 4.5(4) . . . . ?
O7 Si8 C43 C48 -109.9(4) . . . . ?
O20 Si8 C43 Cs3 50.7(4) . . . 3_655 ?
O8 Si8 C43 Cs3 -74.9(4) . . . 3_655 ?
O7 Si8 C43 Cs3 170.7(3) . . . 3_655 ?
Cs3 C43 C44 C45 63.83(16) 3_655 . . . ?
C44 C45 C46 Cs3 -67.84(18) . . . 3_655 ?
Cs3 C46 C47 C48 78.31(15) 3_655 . . . ?
C45 C46 C47 Cs3 -78.32(15) . . . 3_655 ?
Cs3 C47 C48 C43 81.6(3) 3_655 . . . ?
C46 C47 C48 Cs3 -81.6(3) . . . 3_655 ?
C44 C43 C48 Cs3 73.79(17) . . . 3_655 ?
Si8 C43 C48 Cs3 -106.21(17) . . . 3_655 ?
O21 Si9 C49 C50 12.3(4) . . . . ?
O9 Si9 C49 C50 135.3(4) . . . . ?
O8 Si9 C49 C50 -111.6(4) . . . . ?
O21 Si9 C49 C54 -167.7(4) . . . . ?
O9 Si9 C49 C54 -44.7(4) . . . . ?
O8 Si9 C49 C54 68.4(4) . . . . ?
O22 Si10 C55 C56 -53.9(4) . . . . ?
O10 Si10 C55 C56 67.4(4) . . . . ?
O9 Si10 C55 C56 -175.4(4) . . . . ?
O22 Si10 C55 C60 126.1(4) . . . . ?
O10 Si10 C55 C60 -112.6(4) . . . . ?
O9 Si10 C55 C60 4.6(4) . . . . ?
O23 Si11 C61 C62 71.9(4) . . . . ?
O11 Si11 C61 C62 -165.2(4) . . . . ?
O10 Si11 C61 C62 -50.7(4) . . . . ?
Cs4 Si11 C61 C62 -91.5(3) . . . . ?
O23 Si11 C61 C66 -108.1(4) . . . . ?
O11 Si11 C61 C66 14.8(4) . . . . ?
O10 Si11 C61 C66 129.3(4) . . . . ?
C61 C62 C63 Cs2 67.7(3) . . . 15_566 ?
Cs2 C63 C64 C65 -81.05(18) 15_566 . . . ?
C62 C63 C64 Cs2 81.05(17) . . . 15_566 ?
Cs2 C64 C65 C66 -84.35(18) 15_566 . . . ?
C63 C64 C65 Cs2 84.35(18) . . . 15_566 ?
Cs2 C65 C66 C61 -73.6(3) 15_566 . . . ?
C64 C65 C66 Cs2 73.6(3) . . . 15_566 ?
C62 C61 C66 Cs2 -61.32(14) . . . 15_566 ?
Si11 C61 C66 Cs2 118.68(14) . . . 15_566 ?
O24 Si12 C67 C68 -173.5(4) . . . . ?
O11 Si12 C67 C68 -50.2(4) . . . . ?
O12 Si12 C67 C68 62.1(4) . . . . ?
O24 Si12 C67 C72 6.5(4) . . . . ?
O11 Si12 C67 C72 129.8(4) . . . . ?
O12 Si12 C67 C72 -117.9(4) . . . . ?
Cs2 O25 C73 C74 -87.5(8) 15_566 . . . ?
Cs1 O25 C73 C74 141.0(7) . . . . ?
Cs2 O25 C73 Cs1 131.6(4) 15_566 . . . ?
Cs1 O25 C73 Cs2 -131.6(4) . . . 15_566 ?
Cs1 O26 C75 C76 -159.1(17) . . . . ?
Cs2 O27 C77 C78 -22(4) . . . . ?
Cs3 O28 C79 C80 63(3) . . . . ?
Cs4 O28 C79 C80 -167.3(13) 4_464 . . . ?
Cs3 O29 C81 C82 102(6) . . . . ?
Cs3 O30 C83 C84 -42.8(16) 3_655 . . . ?
Cs4 O30 C83 C84 101.7(14) . . . . ?

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
O25 H25O O23 0.90 1.84 2.736(9) 170.9 .
O26 H26O O12 0.90 1.98 2.804(18) 152.1 .
O27 H27O O31 0.90 1.81 2.710(15) 175.6 .
O28 H28O O17 0.90 1.82 2.690(14) 163.0 .
O29 H29O O7 0.90 1.98 2.86(3) 166.4 .
O30 H30O O20 0.90 1.83 2.731(11) 175.9 .
O31 H31O O14 0.90 1.90 2.794(12) 175.0 .

_refine_diff_density_max         3.070
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.187

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PLAT971_17                  
;
PROBLEM: Check Calcd Resid. Dens.  1.23Ang From Cs4             3.83 eA-3  
RESPONSE: There are the relatively high positive electron density residues 
near the Cs atoms due to the significant absorption effects, which can not 
be corrected completely.
;
_vrf_PLAT410_17                  
;
PROBLEM: Short Intra H...H Contact  H54      ..H79A     .       1.87 Ang.  
RESPONSE: Apparently, the corresponding phenyl substituent and coordinated
ethanol molecule are disordered, but it is impossible to split their
positions within the frames of the experiment performed.
;
_vrf_PLAT973_17                  
;
PROBLEM: Check Calcd Positive Resid. Density on       Cs2       2.00 eA-3  
RESPONSE: There are the relatively high positive electron density residues 
near the Cs atoms due to the significant absorption effects, which can not 
be corrected completely.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2355327'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C75 H79 Cu4 Na4 O30.50 Si12, C2 H6 O'
_chemical_formula_sum            'C77 H85 Cu4 Na4 O31.50 Si12'
_chemical_formula_weight         2197.69

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   31.5879(10)
_cell_length_b                   12.4253(3)
_cell_length_c                   25.4831(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.023(2)
_cell_angle_gamma                90
_cell_volume                     9878.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17812
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      31.4

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             4508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    1.088
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.968
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            92499
_diffrn_reflns_av_unetI/netI     0.1187
_diffrn_reflns_av_R_equivalents  0.1156
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.324
_diffrn_reflns_theta_max         31.782
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.868
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.868
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.868
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             14618
_reflns_number_gt                9641
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0509P)²+150.9P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14618
_refine_ls_number_parameters     613
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.0981
_refine_ls_wR_factor_ref         0.1940
_refine_ls_wR_factor_gt          0.1731
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         1.714
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.143

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PLAT420_7                   
;
PROBLEM: D-H Bond Without Acceptor  O13      --H13A     .     Please Check 
RESPONSE: This is the intrinsic feature of the crystal structure.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6a
_database_code_depnum_ccdc_archive 'CCDC 2355326'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H112 Cu4 Na4 O30 Si12'
_chemical_formula_sum            'C92 H112 Cu4 Na4 O30 Si12'
_chemical_formula_weight         2381.06

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   42.5782(11)
_cell_length_b                   12.84264(11)
_cell_length_c                   28.6065(7)
_cell_angle_alpha                90
_cell_angle_beta                 136.955(5)
_cell_angle_gamma                90
_cell_volume                     10677.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    37983
_cell_measurement_theta_min      3.016
_cell_measurement_theta_max      76.591

_exptl_crystal_description       'prismatic needle'
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             4928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    2.980
_shelx_estimated_absorpt_T_min   0.547
_shelx_estimated_absorpt_T_max   0.943

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 2 1 0.1198
0 0 1 0.0250
-1 0 0 0.0076
1 0 0 0.0076
-1 -2 0 0.1028
-2 0 1 0.0172
2 0 -1 0.0097
0 0 -1 0.0172
3 0 -2 0.0134
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0001 2.0000 1.0001 -0.0014 -0.0089 0.2457
0.0000 -0.0000 1.0000 0.0537 -0.0567 0.0112
-1.0000 0.0000 0.0000 -0.0529 0.0036 -0.0012
1.0000 -0.0000 -0.0000 0.0529 -0.0036 0.0012
-0.9999 -2.0000 -0.0000 -0.0507 -0.0407 -0.2371
-2.0000 0.0000 1.0000 -0.0521 -0.0495 0.0087
2.0000 -0.0000 -1.0000 0.0521 0.0495 -0.0087
-0.0000 0.0000 -1.0000 -0.0537 0.0567 -0.0112
3.0000 -0.0000 -2.0000 0.0512 0.1027 -0.0186
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            130953
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0636
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.041
_diffrn_reflns_theta_max         78.016
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             11284
_reflns_number_gt                9658
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.09P)²+90P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11284
_refine_ls_number_parameters     436
_refine_ls_number_restraints     137
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2125
_refine_ls_wR_factor_gt          0.2056
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.55182(2) 0.44365(6) 0.30083(3) 0.03176(18) Uani 1 1 d . . . . .
Cu2 Cu 0.49416(2) 0.74266(6) 0.19164(3) 0.03444(18) Uani 1 1 d . . . . .
Si1 Si 0.50993(4) 0.41069(11) 0.35832(6) 0.0325(3) Uani 1 1 d . . . . .
Si2 Si 0.60617(4) 0.48031(11) 0.45634(6) 0.0344(3) Uani 1 1 d . . . . .
Si3 Si 0.61035(4) 0.71573(11) 0.45698(6) 0.0367(3) Uani 1 1 d . . . . .
Si4 Si 0.59588(4) 0.78082(11) 0.34309(6) 0.0355(3) Uani 1 1 d . . . . .
Si5 Si 0.58916(4) 0.70828(11) 0.23815(7) 0.0372(3) Uani 1 1 d . . . . .
Si6 Si 0.58756(4) 0.47436(11) 0.23380(6) 0.0353(3) Uani 1 1 d . . . . .
Na1 Na 0.65139(7) 0.5428(2) 0.39806(11) 0.0541(6) Uani 1 1 d . . . . .
Na2 Na 0.48386(7) 0.62988(17) 0.08642(10) 0.0423(4) Uani 1 1 d . . . . .
O1 O 0.46726(10) 0.4632(3) 0.34090(15) 0.0343(7) Uani 1 1 d . . . . .
O2 O 0.55553(10) 0.4714(3) 0.42778(15) 0.0348(7) Uani 1 1 d . . . . .
O3 O 0.62516(11) 0.5978(3) 0.48825(16) 0.0400(8) Uani 1 1 d . . . . .
O4 O 0.62503(11) 0.7287(3) 0.41748(17) 0.0402(8) Uani 1 1 d . . . . .
O5 O 0.61638(11) 0.7282(3) 0.31775(17) 0.0400(8) Uani 1 1 d . . . . .
O6 O 0.60369(11) 0.5917(3) 0.23690(18) 0.0415(8) Uani 1 1 d . . . . .
O7 O 0.50392(10) 0.4343(3) 0.29689(15) 0.0355(7) Uani 1 1 d . . . . .
O8 O 0.60209(10) 0.4572(3) 0.39783(15) 0.0400(8) Uani 1 1 d . . . . .
O9 O 0.55708(11) 0.7365(3) 0.40620(16) 0.0401(8) Uani 1 1 d . . . . .
O10 O 0.54232(11) 0.7519(3) 0.29122(16) 0.0399(8) Uani 1 1 d . . . . .
O11 O 0.53523(11) 0.7200(3) 0.18572(16) 0.0383(7) Uani 1 1 d . . . . .
O12 O 0.59325(11) 0.4513(3) 0.29414(17) 0.0454(9) Uani 1 1 d . . . . .
C1 C 0.51360(8) 0.2674(2) 0.37428(16) 0.0477(5) Uani 1 1 d D . . . .
C2 C 0.48465(10) 0.2006(3) 0.31800(15) 0.0477(5) Uani 1 1 d D . . . .
H2 H 0.4638 0.2284 0.2730 0.057 Uiso 1 1 calc R U . . .
C3 C 0.48613(12) 0.0936(3) 0.32732(16) 0.0477(5) Uani 1 1 d D . . . .
H3 H 0.4663 0.0486 0.2887 0.057 Uiso 1 1 calc R U . . .
C4 C 0.51673(11) 0.0525(2) 0.39336(18) 0.0477(5) Uani 1 1 d D . . . .
H4 H 0.5178 -0.0205 0.3999 0.057 Uiso 1 1 calc R U . . .
C5 C 0.54576(12) 0.1190(3) 0.44977(16) 0.0477(5) Uani 1 1 d D . . . .
H5 H 0.5666 0.0912 0.4948 0.057 Uiso 1 1 calc R U . . .
C6 C 0.54424(11) 0.2261(3) 0.44034(15) 0.0477(5) Uani 1 1 d D . . . .
H6 H 0.5641 0.2711 0.4789 0.057 Uiso 1 1 calc R U . . .
C7 C 0.64586(8) 0.3907(3) 0.53114(17) 0.0701(8) Uani 1 1 d D . . . .
C8 C 0.66370(15) 0.3013(4) 0.52967(19) 0.0701(8) Uani 1 1 d D . . . .
H8 H 0.6557 0.2844 0.4897 0.084 Uiso 1 1 calc R U . . .
C9 C 0.69331(16) 0.2365(3) 0.5870(2) 0.0701(8) Uani 1 1 d D . . . .
H9 H 0.7055 0.1756 0.5860 0.084 Uiso 1 1 calc R U . . .
C10 C 0.70509(13) 0.2612(4) 0.64576(19) 0.0701(8) Uani 1 1 d D . . . .
H10 H 0.7253 0.2171 0.6847 0.084 Uiso 1 1 calc R U . . .
C11 C 0.68727(16) 0.3507(4) 0.64731(19) 0.0701(8) Uani 1 1 d D . . . .
H11 H 0.6952 0.3675 0.6873 0.084 Uiso 1 1 calc R U . . .
C12 C 0.65771(14) 0.4153(3) 0.5900(2) 0.0701(8) Uani 1 1 d D . . . .
H12 H 0.6456 0.4763 0.5911 0.084 Uiso 1 1 calc R U . . .
C13 C 0.64875(9) 0.8024(3) 0.53417(15) 0.0570(6) Uani 1 1 d D . . . .
C14 C 0.68829(12) 0.7617(3) 0.59804(18) 0.0570(6) Uani 1 1 d D . . . .
H14 H 0.6956 0.6901 0.6022 0.068 Uiso 1 1 calc R U . . .
C15 C 0.71703(11) 0.8258(3) 0.65569(16) 0.0570(6) Uani 1 1 d D . . . .
H15 H 0.7439 0.7978 0.6991 0.068 Uiso 1 1 calc R U . . .
C16 C 0.70631(12) 0.9308(3) 0.64970(17) 0.0570(6) Uani 1 1 d D . . . .
H16 H 0.7259 0.9745 0.6889 0.068 Uiso 1 1 calc R U . . .
C17 C 0.66684(13) 0.9717(3) 0.58599(19) 0.0570(6) Uani 1 1 d D . . . .
H17 H 0.6595 1.0432 0.5818 0.068 Uiso 1 1 calc R U . . .
C18 C 0.63813(11) 0.9076(3) 0.52835(17) 0.0570(6) Uani 1 1 d D . . . .
H18 H 0.6113 0.9356 0.4850 0.068 Uiso 1 1 calc R U . . .
C19 C 0.60453(9) 0.9247(2) 0.35102(7) 0.0488(5) Uani 1 1 d D . . . .
C20 C 0.58184(11) 0.9869(3) 0.35900(17) 0.0488(5) Uani 1 1 d D . . . .
H20 H 0.5623 0.9556 0.3603 0.059 Uiso 1 1 calc R U . . .
C21 C 0.58769(13) 1.0946(3) 0.3650(2) 0.0488(5) Uani 1 1 d D . . . .
H21 H 0.5721 1.1366 0.3705 0.059 Uiso 1 1 calc R U . . .
C22 C 0.61642(12) 1.1408(3) 0.36315(17) 0.0488(5) Uani 1 1 d D . . . .
H22 H 0.6205 1.2142 0.3673 0.059 Uiso 1 1 calc R U . . .
C23 C 0.63911(12) 1.0787(3) 0.3551(2) 0.0488(5) Uani 1 1 d D . . . .
H23 H 0.6586 1.1100 0.3537 0.059 Uiso 1 1 calc R U . . .
C24 C 0.63322(12) 0.9710(3) 0.34907(17) 0.0488(5) Uani 1 1 d D . . . .
H24 H 0.6487 0.9291 0.3436 0.059 Uiso 1 1 calc R U . . .
C25 C 0.60523(18) 0.8039(5) 0.20735(18) 0.0581(13) Uani 0.5 1 d D . P A 1
C26 C 0.5849(2) 0.9022(6) 0.1854(4) 0.0581(13) Uani 0.5 1 d D . P A 1
H26 H 0.5635 0.9201 0.1861 0.070 Uiso 0.5 1 calc R U P A 1
C27 C 0.5957(3) 0.9744(5) 0.1625(4) 0.0581(13) Uani 0.5 1 d D . P A 1
H27 H 0.5818 1.0413 0.1476 0.070 Uiso 0.5 1 calc R U P A 1
C28 C 0.6270(3) 0.9481(6) 0.1615(4) 0.0581(13) Uani 0.5 1 d D . P A 1
H28 H 0.6345 0.9971 0.1459 0.070 Uiso 0.5 1 calc R U P A 1
C29 C 0.6475(3) 0.8498(6) 0.1835(4) 0.0581(13) Uani 0.5 1 d D . P A 1
H29 H 0.6688 0.8320 0.1828 0.070 Uiso 0.5 1 calc R U P A 1
C30 C 0.6366(3) 0.7777(5) 0.2064(4) 0.0581(13) Uani 0.5 1 d D . P A 1
H30 H 0.6505 0.7107 0.2213 0.070 Uiso 0.5 1 calc R U P A 1
C25A C 0.6139(2) 0.7938(4) 0.2201(2) 0.0586(13) Uani 0.5 1 d D . P A 2
C26A C 0.6596(2) 0.7877(6) 0.2552(3) 0.0586(13) Uani 0.5 1 d D . P A 2
H26A H 0.6796 0.7373 0.2903 0.070 Uiso 0.5 1 calc R U P A 2
C27A C 0.6759(2) 0.8554(7) 0.2386(4) 0.0586(13) Uani 0.5 1 d D . P A 2
H27A H 0.7070 0.8512 0.2625 0.070 Uiso 0.5 1 calc R U P A 2
C28A C 0.6466(3) 0.9292(6) 0.1870(4) 0.0586(13) Uani 0.5 1 d D . P A 2
H28A H 0.6577 0.9753 0.1757 0.070 Uiso 0.5 1 calc R U P A 2
C29A C 0.6009(2) 0.9354(6) 0.1519(4) 0.0586(13) Uani 0.5 1 d D . P A 2
H29A H 0.5808 0.9857 0.1168 0.070 Uiso 0.5 1 calc R U P A 2
C30A C 0.58451(19) 0.8677(6) 0.1685(3) 0.0586(13) Uani 0.5 1 d D . P A 2
H30A H 0.5534 0.8719 0.1446 0.070 Uiso 0.5 1 calc R U P A 2
C31 C 0.62176(8) 0.3853(3) 0.23198(9) 0.0649(7) Uani 1 1 d D . . . .
C32 C 0.64752(14) 0.4258(3) 0.2230(2) 0.0649(7) Uani 1 1 d D . . . .
H32 H 0.6478 0.4987 0.2178 0.078 Uiso 1 1 calc R U . . .
C33 C 0.67278(15) 0.3593(3) 0.2217(3) 0.0649(7) Uani 1 1 d D . . . .
H33 H 0.6903 0.3871 0.2156 0.078 Uiso 1 1 calc R U . . .
C34 C 0.67243(13) 0.2522(3) 0.2294(2) 0.0649(7) Uani 1 1 d D . . . .
H34 H 0.6896 0.2070 0.2284 0.078 Uiso 1 1 calc R U . . .
C35 C 0.64672(16) 0.2117(3) 0.2383(3) 0.0649(7) Uani 1 1 d D . . . .
H35 H 0.6464 0.1388 0.2436 0.078 Uiso 1 1 calc R U . . .
C36 C 0.62150(14) 0.2782(3) 0.2396(2) 0.0649(7) Uani 1 1 d D . . . .
H36 H 0.6040 0.2504 0.2458 0.078 Uiso 1 1 calc R U . . .
O13 O 0.70708(16) 0.5578(6) 0.5204(2) 0.1042(16) Uani 1 1 d D . . . .
H13O H 0.6912 0.5460 0.5297 0.156 Uiso 1 1 d R U . . .
C37 C 0.7489(2) 0.5012(8) 0.5717(3) 0.1042(16) Uani 1 1 d D . . . .
H37A H 0.7700 0.5175 0.5684 0.125 Uiso 1 1 calc R U . . .
H37B H 0.7423 0.4256 0.5636 0.125 Uiso 1 1 calc R U . . .
C38 C 0.7721(2) 0.5277(9) 0.6427(2) 0.1042(16) Uani 1 1 d D . . . .
H38A H 0.8011 0.4890 0.6767 0.156 Uiso 1 1 calc R U . . .
H38B H 0.7519 0.5087 0.6467 0.156 Uiso 1 1 calc R U . . .
H38C H 0.7785 0.6026 0.6507 0.156 Uiso 1 1 calc R U . . .
O14 O 0.71837(19) 0.5045(4) 0.4242(3) 0.1016(13) Uani 1 1 d D . . . .
C39 C 0.7299(3) 0.3982(4) 0.4267(6) 0.1016(13) Uani 1 1 d D . . . .
H39A H 0.7631 0.3868 0.4686 0.122 Uiso 1 1 calc R U . . .
H39B H 0.7236 0.3831 0.3865 0.122 Uiso 1 1 calc R U . . .
C40 C 0.7020(3) 0.3256(5) 0.4269(5) 0.1016(13) Uani 1 1 d D . . . .
H40A H 0.7101 0.2533 0.4286 0.152 Uiso 1 1 calc R U . . .
H40B H 0.6691 0.3365 0.3852 0.152 Uiso 1 1 calc R U . . .
H40C H 0.7087 0.3400 0.4672 0.152 Uiso 1 1 calc R U . . .
C41 C 0.7496(3) 0.5771(5) 0.4368(7) 0.1016(13) Uani 0.75 1 d D . P B 1
H41A H 0.7485 0.5692 0.4013 0.122 Uiso 0.75 1 calc R U P B 1
H41B H 0.7814 0.5624 0.4819 0.122 Uiso 0.75 1 calc R U P B 1
C42 C 0.7366(4) 0.6875(5) 0.4359(7) 0.1016(13) Uani 0.75 1 d D . P B 1
H42A H 0.7584 0.7362 0.4452 0.152 Uiso 0.75 1 calc R U P B 1
H42B H 0.7377 0.6952 0.4710 0.152 Uiso 0.75 1 calc R U P B 1
H42C H 0.7055 0.7026 0.3908 0.152 Uiso 0.75 1 calc R U P B 1
C41A C 0.7345(7) 0.5771(6) 0.4076(11) 0.1016(13) Uani 0.25 1 d D . P B 2
H41C H 0.7090 0.6233 0.3702 0.122 Uiso 0.25 1 calc R U P B 2
H41D H 0.7454 0.5391 0.3915 0.122 Uiso 0.25 1 calc R U P B 2
C42A C 0.7736(10) 0.642(2) 0.4701(16) 0.1016(13) Uani 0.25 1 d D . P B 2
H42D H 0.7846 0.6908 0.4583 0.152 Uiso 0.25 1 calc R U P B 2
H42E H 0.7988 0.5961 0.5071 0.152 Uiso 0.25 1 calc R U P B 2
H42F H 0.7625 0.6810 0.4853 0.152 Uiso 0.25 1 calc R U P B 2
O15 O 0.47681(17) 0.6619(4) 0.0030(3) 0.0851(10) Uani 1 1 d D . . . .
C43 C 0.5119(2) 0.6691(6) 0.0061(3) 0.0851(10) Uani 1 1 d D . . . .
H43A H 0.5221 0.7423 0.0142 0.102 Uiso 1 1 calc R U . . .
H43B H 0.4993 0.6465 -0.0381 0.102 Uiso 1 1 calc R U . . .
C44 C 0.5526(2) 0.6008(7) 0.0636(4) 0.0851(10) Uani 1 1 d D . . . .
H44A H 0.5764 0.6062 0.0653 0.128 Uiso 1 1 calc R U . . .
H44B H 0.5424 0.5282 0.0551 0.128 Uiso 1 1 calc R U . . .
H44C H 0.5652 0.6238 0.1073 0.128 Uiso 1 1 calc R U . . .
C45 C 0.43516(18) 0.7146(6) -0.0534(3) 0.0851(10) Uani 0.75 1 d D . P C 1
H45A H 0.4096 0.6848 -0.0625 0.102 Uiso 0.75 1 calc R U P C 1
H45B H 0.4279 0.7045 -0.0947 0.102 Uiso 0.75 1 calc R U P C 1
C46 C 0.4394(4) 0.8302(5) -0.0384(5) 0.0851(10) Uani 0.75 1 d D . P C 1
H46A H 0.4104 0.8652 -0.0778 0.128 Uiso 0.75 1 calc R U P C 1
H46B H 0.4644 0.8598 -0.0299 0.128 Uiso 0.75 1 calc R U P C 1
H46C H 0.4460 0.8402 0.0021 0.128 Uiso 0.75 1 calc R U P C 1
C45A C 0.4449(4) 0.7470(10) -0.0326(10) 0.0851(10) Uani 0.25 1 d D . P C 2
H45C H 0.4203 0.7351 -0.0359 0.102 Uiso 0.25 1 calc R U P C 2
H45D H 0.4304 0.7516 -0.0796 0.102 Uiso 0.25 1 calc R U P C 2
C46A C 0.4699(11) 0.8482(6) 0.0055(16) 0.0851(10) Uani 0.25 1 d D . P C 2
H46D H 0.4480 0.9062 -0.0193 0.128 Uiso 0.25 1 calc R U P C 2
H46E H 0.4942 0.8597 0.0087 0.128 Uiso 0.25 1 calc R U P C 2
H46F H 0.4836 0.8440 0.0517 0.128 Uiso 0.25 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O8 1.905(3) . ?
Cu1 O12 1.911(3) . ?
Cu1 O7 1.940(3) 2_655 ?
Cu1 O7 1.962(3) . ?
Cu2 O11 1.898(3) . ?
Cu2 O9 1.917(3) 2_655 ?
Cu2 O10 1.944(3) 2_655 ?
Cu2 O10 1.948(3) . ?
Si1 O7 1.609(3) . ?
Si1 O1 1.637(3) . ?
Si1 O2 1.639(3) . ?
Si1 C1 1.875(3) . ?
Si2 O8 1.580(3) . ?
Si2 O3 1.638(4) . ?
Si2 O2 1.660(3) . ?
Si2 C7 1.864(4) . ?
Si3 O9 1.584(3) . ?
Si3 O3 1.634(4) . ?
Si3 O4 1.652(3) . ?
Si3 C13 1.874(3) . ?
Si4 O10 1.611(3) . ?
Si4 O4 1.630(4) . ?
Si4 O5 1.634(3) . ?
Si4 C19 1.865(3) . ?
Si4 Na1 3.459(3) . ?
Si5 O11 1.585(3) . ?
Si5 O6 1.630(4) . ?
Si5 O5 1.654(3) . ?
Si5 C25A 1.836(6) . ?
Si5 C25 1.906(6) . ?
Si6 O12 1.586(3) . ?
Si6 O6 1.632(4) . ?
Si6 O1 1.657(3) 2_655 ?
Si6 C31 1.882(3) . ?
Na1 O12 2.365(4) . ?
Na1 O8 2.365(4) . ?
Na1 O13 2.404(5) . ?
Na1 O14 2.413(5) . ?
Na1 O5 2.857(5) . ?
Na1 O4 2.860(4) . ?
Na2 O15 2.214(5) . ?
Na2 O11 2.261(4) . ?
Na2 O9 2.344(4) 2_655 ?
Na2 O2 2.475(4) 2_655 ?
Na2 O1 2.629(4) 2_655 ?
C1 C2 1.395(2) . ?
C1 C6 1.397(2) . ?
C2 C3 1.393(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.394(2) . ?
C7 C12 1.396(2) . ?
C8 C9 1.396(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.395(2) . ?
C13 C14 1.396(2) . ?
C14 C15 1.395(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.395(2) . ?
C19 C24 1.396(2) . ?
C20 C21 1.394(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.395(3) . ?
C25 C30 1.396(3) . ?
C26 C27 1.395(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.395(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C25A C30A 1.395(3) . ?
C25A C26A 1.396(3) . ?
C26A C27A 1.395(3) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.395(3) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.395(3) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.395(3) . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
C31 C36 1.395(2) . ?
C31 C32 1.396(2) . ?
C32 C33 1.395(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.395(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.394(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O13 C37 1.426(3) . ?
O13 H13O 0.9000 . ?
C37 C38 1.509(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O14 C41A 1.429(3) . ?
O14 C39 1.435(3) . ?
O14 C41 1.437(3) . ?
C39 C40 1.515(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.514(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41A C42A 1.520(3) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
O15 C45 1.422(3) . ?
O15 C43 1.432(3) . ?
O15 C45A 1.433(3) . ?
C43 C44 1.520(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.519(3) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C45A C46A 1.522(3) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Cu1 O12 90.25(14) . . ?
O8 Cu1 O7 173.38(13) . 2_655 ?
O12 Cu1 O7 96.07(13) . 2_655 ?
O8 Cu1 O7 95.95(13) . . ?
O12 Cu1 O7 173.80(13) . . ?
O7 Cu1 O7 77.74(13) 2_655 . ?
O11 Cu2 O9 90.18(14) . 2_655 ?
O11 Cu2 O10 171.71(15) . 2_655 ?
O9 Cu2 O10 95.98(14) 2_655 2_655 ?
O11 Cu2 O10 94.93(14) . . ?
O9 Cu2 O10 174.88(13) 2_655 . ?
O10 Cu2 O10 78.97(15) 2_655 . ?
O7 Si1 O1 109.56(17) . . ?
O7 Si1 O2 109.65(17) . . ?
O1 Si1 O2 103.95(17) . . ?
O7 Si1 C1 111.68(16) . . ?
O1 Si1 C1 110.79(13) . . ?
O2 Si1 C1 110.94(16) . . ?
O8 Si2 O3 113.01(19) . . ?
O8 Si2 O2 111.60(17) . . ?
O3 Si2 O2 105.82(18) . . ?
O8 Si2 C7 113.9(2) . . ?
O3 Si2 C7 105.34(17) . . ?
O2 Si2 C7 106.51(14) . . ?
O9 Si3 O3 112.30(19) . . ?
O9 Si3 O4 111.08(18) . . ?
O3 Si3 O4 106.29(19) . . ?
O9 Si3 C13 114.34(17) . . ?
O3 Si3 C13 104.50(17) . . ?
O4 Si3 C13 107.79(14) . . ?
O10 Si4 O4 108.84(18) . . ?
O10 Si4 O5 110.59(18) . . ?
O4 Si4 O5 105.41(19) . . ?
O10 Si4 C19 111.17(17) . . ?
O4 Si4 C19 110.71(15) . . ?
O5 Si4 C19 109.97(18) . . ?
O11 Si5 O6 112.15(19) . . ?
O11 Si5 O5 111.14(17) . . ?
O6 Si5 O5 106.1(2) . . ?
O11 Si5 C25A 114.1(2) . . ?
O6 Si5 C25A 103.8(2) . . ?
O5 Si5 C25A 108.99(18) . . ?
O11 Si5 C25 105.2(2) . . ?
O6 Si5 C25 108.1(3) . . ?
O5 Si5 C25 114.18(16) . . ?
O12 Si6 O6 113.0(2) . . ?
O12 Si6 O1 109.79(17) . 2_655 ?
O6 Si6 O1 106.86(18) . 2_655 ?
O12 Si6 C31 114.25(18) . . ?
O6 Si6 C31 105.02(18) . . ?
O1 Si6 C31 107.52(13) 2_655 . ?
O12 Na1 O8 69.74(13) . . ?
O12 Na1 O13 151.9(2) . . ?
O8 Na1 O13 88.30(19) . . ?
O12 Na1 O14 101.67(19) . . ?
O8 Na1 O14 138.7(2) . . ?
O13 Na1 O14 83.1(2) . . ?
O12 Na1 O5 87.24(14) . . ?
O8 Na1 O5 116.42(14) . . ?
O13 Na1 O5 119.0(2) . . ?
O14 Na1 O5 102.89(17) . . ?
O12 Na1 O4 117.42(14) . . ?
O8 Na1 O4 85.16(13) . . ?
O13 Na1 O4 76.12(18) . . ?
O14 Na1 O4 130.78(17) . . ?
O5 Na1 O4 54.01(10) . . ?
O15 Na2 O11 120.22(18) . . ?
O15 Na2 O9 117.65(17) . 2_655 ?
O11 Na2 O9 71.83(13) . 2_655 ?
O15 Na2 O2 115.72(17) . 2_655 ?
O11 Na2 O2 122.99(13) . 2_655 ?
O9 Na2 O2 92.06(13) 2_655 2_655 ?
O15 Na2 O1 114.15(16) . 2_655 ?
O11 Na2 O1 86.75(13) . 2_655 ?
O9 Na2 O1 127.98(13) 2_655 2_655 ?
O2 Na2 O1 60.66(11) 2_655 2_655 ?
Si1 O1 Si6 129.2(2) . 2_655 ?
Si1 O1 Na2 91.93(14) . 2_655 ?
Si6 O1 Na2 120.31(18) 2_655 2_655 ?
Si1 O2 Si2 126.3(2) . . ?
Si1 O2 Na2 97.57(15) . 2_655 ?
Si2 O2 Na2 120.30(18) . 2_655 ?
Si3 O3 Si2 135.5(2) . . ?
Si4 O4 Si3 128.8(2) . . ?
Si4 O4 Na1 96.98(16) . . ?
Si3 O4 Na1 116.55(19) . . ?
Si4 O5 Si5 127.7(2) . . ?
Si4 O5 Na1 96.99(16) . . ?
Si5 O5 Na1 114.01(18) . . ?
Si5 O6 Si6 134.3(2) . . ?
Si1 O7 Cu1 129.48(18) . 2_655 ?
Si1 O7 Cu1 128.31(18) . . ?
Cu1 O7 Cu1 101.82(13) 2_655 . ?
Si2 O8 Cu1 134.17(19) . . ?
Si2 O8 Na1 119.95(19) . . ?
Cu1 O8 Na1 95.55(14) . . ?
Si3 O9 Cu2 133.2(2) . 2_655 ?
Si3 O9 Na2 118.7(2) . 2_655 ?
Cu2 O9 Na2 91.60(14) 2_655 2_655 ?
Si4 O10 Cu2 129.48(19) . 2_655 ?
Si4 O10 Cu2 129.04(18) . . ?
Cu2 O10 Cu2 100.60(15) 2_655 . ?
Si5 O11 Cu2 136.3(2) . . ?
Si5 O11 Na2 122.86(19) . . ?
Cu2 O11 Na2 94.71(14) . . ?
Si6 O12 Cu1 134.5(2) . . ?
Si6 O12 Na1 117.5(2) . . ?
Cu1 O12 Na1 95.41(15) . . ?
C2 C1 C6 119.5(2) . . ?
C2 C1 Si1 118.4(2) . . ?
C6 C1 Si1 122.1(2) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.0(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C8 C7 C12 119.9(2) . . ?
C8 C7 Si2 122.1(3) . . ?
C12 C7 Si2 118.1(3) . . ?
C7 C8 C9 120.0(2) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.1(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C7 120.2(2) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C18 C13 C14 119.6(2) . . ?
C18 C13 Si3 120.5(2) . . ?
C14 C13 Si3 119.9(2) . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.2(2) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C20 C19 C24 119.6(2) . . ?
C20 C19 Si4 119.2(2) . . ?
C24 C19 Si4 121.2(2) . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 119.9(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 120.1(2) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C26 C25 C30 119.9(2) . . ?
C26 C25 Si5 118.4(4) . . ?
C30 C25 Si5 121.7(4) . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 119.9(2) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.0(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C25 120.0(2) . . ?
C29 C30 H30 120.0 . . ?
C25 C30 H30 120.0 . . ?
C30A C25A C26A 119.9(2) . . ?
C30A C25A Si5 116.8(4) . . ?
C26A C25A Si5 123.3(4) . . ?
C27A C26A C25A 120.0(2) . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C28A C27A C26A 120.0(2) . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C28A C29A 120.0(2) . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C30A C29A C28A 120.0(2) . . ?
C30A C29A H29A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C25A C30A C29A 120.0(2) . . ?
C25A C30A H30A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C36 C31 C32 119.5(2) . . ?
C36 C31 Si6 120.0(3) . . ?
C32 C31 Si6 120.5(3) . . ?
C33 C32 C31 120.1(2) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.4(2) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C37 O13 Na1 128.2(4) . . ?
C37 O13 H13O 104.6 . . ?
Na1 O13 H13O 105.1 . . ?
O13 C37 C38 111.6(3) . . ?
O13 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
O13 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C41A O14 C39 114.0(3) . . ?
C39 O14 C41 112.6(3) . . ?
C41A O14 Na1 120.7(6) . . ?
C39 O14 Na1 119.6(3) . . ?
C41 O14 Na1 127.7(3) . . ?
O14 C39 C40 110.1(3) . . ?
O14 C39 H39A 109.6 . . ?
C40 C39 H39A 109.6 . . ?
O14 C39 H39B 109.6 . . ?
C40 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O14 C41 C42 110.2(3) . . ?
O14 C41 H41A 109.6 . . ?
C42 C41 H41A 109.6 . . ?
O14 C41 H41B 109.6 . . ?
C42 C41 H41B 109.6 . . ?
H41A C41 H41B 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O14 C41A C42A 110.2(3) . . ?
O14 C41A H41C 109.6 . . ?
C42A C41A H41C 109.6 . . ?
O14 C41A H41D 109.6 . . ?
C42A C41A H41D 109.6 . . ?
H41C C41A H41D 108.1 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C45 O15 C43 114.7(3) . . ?
C43 O15 C45A 113.5(3) . . ?
C45 O15 Na2 112.7(3) . . ?
C43 O15 Na2 129.1(3) . . ?
C45A O15 Na2 102.7(7) . . ?
O15 C43 C44 110.1(3) . . ?
O15 C43 H43A 109.6 . . ?
C44 C43 H43A 109.6 . . ?
O15 C43 H43B 109.6 . . ?
C44 C43 H43B 109.6 . . ?
H43A C43 H43B 108.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O15 C45 C46 110.6(3) . . ?
O15 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
O15 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O15 C45A C46A 109.7(3) . . ?
O15 C45A Na2 48.4(5) . . ?
C46A C45A Na2 95.8(10) . . ?
O15 C45A H45C 109.7 . . ?
C46A C45A H45C 109.7 . . ?
O15 C45A H45D 109.7 . . ?
C46A C45A H45D 109.7 . . ?
H45C C45A H45D 108.2 . . ?
C45A C46A H46D 109.5 . . ?
C45A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C45A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Si1 O1 Si6 36.6(3) . . . 2_655 ?
O2 Si1 O1 Si6 153.7(3) . . . 2_655 ?
C1 Si1 O1 Si6 -87.1(3) . . . 2_655 ?
O7 Si1 O1 Na2 -96.15(17) . . . 2_655 ?
O2 Si1 O1 Na2 20.97(17) . . . 2_655 ?
C1 Si1 O1 Na2 140.19(13) . . . 2_655 ?
O7 Si1 O2 Si2 -42.3(3) . . . . ?
O1 Si1 O2 Si2 -159.3(2) . . . . ?
C1 Si1 O2 Si2 81.6(3) . . . . ?
O7 Si1 O2 Na2 94.53(17) . . . 2_655 ?
O1 Si1 O2 Na2 -22.53(18) . . . 2_655 ?
C1 Si1 O2 Na2 -141.65(10) . . . 2_655 ?
O8 Si2 O2 Si1 19.4(3) . . . . ?
O3 Si2 O2 Si1 142.7(2) . . . . ?
C7 Si2 O2 Si1 -105.5(3) . . . . ?
O8 Si2 O2 Na2 -108.8(2) . . . 2_655 ?
O3 Si2 O2 Na2 14.5(2) . . . 2_655 ?
C7 Si2 O2 Na2 126.3(2) . . . 2_655 ?
O9 Si3 O3 Si2 49.7(4) . . . . ?
O4 Si3 O3 Si2 -71.9(3) . . . . ?
C13 Si3 O3 Si2 174.2(3) . . . . ?
O8 Si2 O3 Si3 53.5(4) . . . . ?
O2 Si2 O3 Si3 -68.9(3) . . . . ?
C7 Si2 O3 Si3 178.5(3) . . . . ?
O10 Si4 O4 Si3 -37.6(4) . . . . ?
O5 Si4 O4 Si3 -156.2(3) . . . . ?
C19 Si4 O4 Si3 84.9(3) . . . . ?
O10 Si4 O4 Na1 94.99(18) . . . . ?
O5 Si4 O4 Na1 -23.66(19) . . . . ?
C19 Si4 O4 Na1 -142.54(15) . . . . ?
O9 Si3 O4 Si4 13.9(4) . . . . ?
O3 Si3 O4 Si4 136.3(3) . . . . ?
C13 Si3 O4 Si4 -112.1(3) . . . . ?
O9 Si3 O4 Na1 -111.3(2) . . . . ?
O3 Si3 O4 Na1 11.1(2) . . . . ?
C13 Si3 O4 Na1 122.68(18) . . . . ?
O10 Si4 O5 Si5 34.0(4) . . . . ?
O4 Si4 O5 Si5 151.5(3) . . . . ?
C19 Si4 O5 Si5 -89.2(3) . . . . ?
O10 Si4 O5 Na1 -93.79(18) . . . . ?
O4 Si4 O5 Na1 23.69(19) . . . . ?
C19 Si4 O5 Na1 143.05(9) . . . . ?
O11 Si5 O5 Si4 -14.7(4) . . . . ?
O6 Si5 O5 Si4 -136.8(3) . . . . ?
C25A Si5 O5 Si4 112.0(3) . . . . ?
C25 Si5 O5 Si4 104.2(4) . . . . ?
O11 Si5 O5 Na1 106.1(2) . . . . ?
O6 Si5 O5 Na1 -16.0(2) . . . . ?
C25A Si5 O5 Na1 -127.2(2) . . . . ?
C25 Si5 O5 Na1 -135.0(3) . . . . ?
O11 Si5 O6 Si6 -42.6(4) . . . . ?
O5 Si5 O6 Si6 78.9(3) . . . . ?
C25A Si5 O6 Si6 -166.3(3) . . . . ?
C25 Si5 O6 Si6 -158.2(3) . . . . ?
O12 Si6 O6 Si5 -56.3(4) . . . . ?
O1 Si6 O6 Si5 64.6(3) 2_655 . . . ?
C31 Si6 O6 Si5 178.6(3) . . . . ?
O1 Si1 O7 Cu1 -35.3(3) . . . 2_655 ?
O2 Si1 O7 Cu1 -148.8(2) . . . 2_655 ?
C1 Si1 O7 Cu1 87.9(3) . . . 2_655 ?
O1 Si1 O7 Cu1 153.3(2) . . . . ?
O2 Si1 O7 Cu1 39.8(3) . . . . ?
C1 Si1 O7 Cu1 -83.6(3) . . . . ?
O3 Si2 O8 Cu1 -107.1(3) . . . . ?
O2 Si2 O8 Cu1 12.0(4) . . . . ?
C7 Si2 O8 Cu1 132.7(3) . . . . ?
O3 Si2 O8 Na1 28.5(3) . . . . ?
O2 Si2 O8 Na1 147.6(2) . . . . ?
C7 Si2 O8 Na1 -91.7(2) . . . . ?
O3 Si3 O9 Cu2 -102.8(3) . . . 2_655 ?
O4 Si3 O9 Cu2 16.0(4) . . . 2_655 ?
C13 Si3 O9 Cu2 138.3(3) . . . 2_655 ?
O3 Si3 O9 Na2 21.0(3) . . . 2_655 ?
O4 Si3 O9 Na2 139.9(2) . . . 2_655 ?
C13 Si3 O9 Na2 -97.8(2) . . . 2_655 ?
O4 Si4 O10 Cu2 38.3(3) . . . 2_655 ?
O5 Si4 O10 Cu2 153.6(3) . . . 2_655 ?
C19 Si4 O10 Cu2 -83.9(3) . . . 2_655 ?
O4 Si4 O10 Cu2 -154.6(3) . . . . ?
O5 Si4 O10 Cu2 -39.3(3) . . . . ?
C19 Si4 O10 Cu2 83.2(3) . . . . ?
O6 Si5 O11 Cu2 113.9(3) . . . . ?
O5 Si5 O11 Cu2 -4.7(4) . . . . ?
C25A Si5 O11 Cu2 -128.4(3) . . . . ?
C25 Si5 O11 Cu2 -128.8(3) . . . . ?
O6 Si5 O11 Na2 -30.8(3) . . . . ?
O5 Si5 O11 Na2 -149.4(2) . . . . ?
C25A Si5 O11 Na2 86.9(2) . . . . ?
C25 Si5 O11 Na2 86.5(3) . . . . ?
O9 Cu2 O11 Si5 -178.9(3) 2_655 . . . ?
O10 Cu2 O11 Si5 1.5(3) . . . . ?
Cu2 Cu2 O11 Si5 -9.7(4) 2_655 . . . ?
O9 Cu2 O11 Na2 -28.04(16) 2_655 . . . ?
O10 Cu2 O11 Na2 152.32(16) . . . . ?
Cu2 Cu2 O11 Na2 141.12(8) 2_655 . . . ?
O6 Si6 O12 Cu1 103.3(3) . . . . ?
O1 Si6 O12 Cu1 -15.9(4) 2_655 . . . ?
C31 Si6 O12 Cu1 -136.7(3) . . . . ?
O6 Si6 O12 Na1 -28.1(3) . . . . ?
O1 Si6 O12 Na1 -147.2(2) 2_655 . . . ?
C31 Si6 O12 Na1 91.9(2) . . . . ?
O7 Si1 C1 C2 -40.46(18) . . . . ?
O1 Si1 C1 C2 81.97(18) . . . . ?
O2 Si1 C1 C2 -163.11(17) . . . . ?
O7 Si1 C1 C6 139.49(19) . . . . ?
O1 Si1 C1 C6 -98.08(19) . . . . ?
O2 Si1 C1 C6 16.84(18) . . . . ?
O8 Si2 C7 C8 -10.5(2) . . . . ?
O3 Si2 C7 C8 -134.9(2) . . . . ?
O2 Si2 C7 C8 113.0(2) . . . . ?
O8 Si2 C7 C12 169.5(2) . . . . ?
O3 Si2 C7 C12 45.1(2) . . . . ?
O2 Si2 C7 C12 -67.0(2) . . . . ?
O9 Si3 C13 C18 -39.8(2) . . . . ?
O3 Si3 C13 C18 -163.0(2) . . . . ?
O4 Si3 C13 C18 84.2(2) . . . . ?
O9 Si3 C13 C14 140.2(2) . . . . ?
O3 Si3 C13 C14 17.0(2) . . . . ?
O4 Si3 C13 C14 -95.8(2) . . . . ?
O10 Si4 C19 C20 44.83(19) . . . . ?
O4 Si4 C19 C20 -76.27(19) . . . . ?
O5 Si4 C19 C20 167.65(19) . . . . ?
O10 Si4 C19 C24 -135.14(19) . . . . ?
O4 Si4 C19 C24 103.7(2) . . . . ?
O5 Si4 C19 C24 -12.3(2) . . . . ?
O11 Si5 C25A C30A 7.4(4) . . . . ?
O6 Si5 C25A C30A 129.8(4) . . . . ?
O5 Si5 C25A C30A -117.5(4) . . . . ?
C25 Si5 C25A C30A 9.6(14) . . . . ?
O11 Si5 C25A C26A -172.6(4) . . . . ?
O6 Si5 C25A C26A -50.2(4) . . . . ?
O5 Si5 C25A C26A 62.5(4) . . . . ?
C25 Si5 C25A C26A -170.4(14) . . . . ?
O12 Si6 C31 C36 46.0(2) . . . . ?
O6 Si6 C31 C36 170.4(2) . . . . ?
O1 Si6 C31 C36 -76.1(2) 2_655 . . . ?
O12 Si6 C31 C32 -134.0(2) . . . . ?
O6 Si6 C31 C32 -9.6(2) . . . . ?
O1 Si6 C31 C32 103.9(2) 2_655 . . . ?
Na1 O13 C37 C38 -175.3(6) . . . . ?
C41A O14 C39 C40 -166.0(11) . . . . ?
C41 O14 C39 C40 169.0(9) . . . . ?
Na1 O14 C39 C40 -12.4(11) . . . . ?
C41A O14 C41 C42 83.4(14) . . . . ?
C39 O14 C41 C42 -178.1(10) . . . . ?
Na1 O14 C41 C42 3.4(15) . . . . ?
C39 O14 C41A C42A -109.2(17) . . . . ?
C41 O14 C41A C42A -17.6(18) . . . . ?
Na1 O14 C41A C42A 97.5(19) . . . . ?
C45 O15 C43 C44 -173.9(6) . . . . ?
C45A O15 C43 C44 160.4(11) . . . . ?
Na2 O15 C43 C44 28.9(9) . . . . ?
C43 O15 C45 C46 -81.1(8) . . . . ?
C45A O15 C45 C46 11.3(11) . . . . ?
Na2 O15 C45 C46 79.9(6) . . . . ?
C43 O15 C45 Na2 -161.0(7) . . . . ?
C45A O15 C45 Na2 -68.6(12) . . . . ?
C45 O15 C45A C46A -162(2) . . . . ?
C43 O15 C45A C46A -63.4(18) . . . . ?
Na2 O15 C45A C46A 80.0(14) . . . . ?
C45 O15 C45A Na2 118.3(12) . . . . ?
C43 O15 C45A Na2 -143.4(8) . . . . ?

_refine_diff_density_max         2.033
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.120

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PLAT230_6a                  
;
PROBLEM: Hirshfeld Test Diff for    Si2      --C7       .        8.1 s.u.  
RESPONSE: Apparently, the phenyl substituent is slightly disordered, 
however, it is impossible to split its positions correctly in the frame 
of the experiment performed.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_15
_database_code_depnum_ccdc_archive 'CCDC 2355336'
loop_
_audit_author_name
_audit_author_address
'Victor Khrustalev'
;Peoples Friendship University of Russia (RUDN University, Moscow)
Russia
;
_audit_update_record             
;
2024-05-14 deposited with the CCDC.	2024-08-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C85.50 H90 Cu4 O30 Rb4 Si12'
_chemical_formula_sum            'C85.50 H90 Cu4 O30 Rb4 Si12'
_chemical_formula_weight         2530.74

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'
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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

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'

_cell_length_a                   14.7418(2)
_cell_length_b                   27.4918(5)
_cell_length_c                   26.7963(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.7402(15)
_cell_angle_gamma                90
_cell_volume                     10703.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    38775
_cell_measurement_theta_min      2.3060
_cell_measurement_theta_max      34.907

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             5100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    2.797
_shelx_estimated_absorpt_T_min   0.553
_shelx_estimated_absorpt_T_max   0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.503
_exptl_absorpt_correction_T_max  0.555
_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_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106402
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.040
_diffrn_reflns_theta_max         35.303
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             21952
_reflns_number_gt                15814
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'SHELXTL (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²+28.5315P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21952
_refine_ls_number_parameters     648
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Rb1 Rb 0.43730(2) 0.46889(2) 0.06037(2) 0.02493(5) Uani 1 1 d . . . . .
Rb2 Rb 0.84949(2) 0.42418(2) 0.24886(2) 0.02781(6) Uani 1 1 d . . . . .
Cu1 Cu 0.48013(2) 0.50633(2) 0.19263(2) 0.02027(6) Uani 1 1 d . . . . .
Cu2 Cu 0.60336(2) 0.38623(2) 0.24982(2) 0.02230(6) Uani 1 1 d . . . . .
Si1 Si 0.68705(4) 0.52575(3) 0.24872(2) 0.02029(12) Uani 1 1 d . . . . .
Si2 Si 0.66214(5) 0.50076(3) 0.14091(3) 0.02236(13) Uani 1 1 d . . . . .
Si3 Si 0.65632(5) 0.39232(3) 0.13827(3) 0.02456(14) Uani 1 1 d . . . . .
Si4 Si 0.46812(5) 0.36507(3) 0.14654(3) 0.02350(13) Uani 1 1 d . . . . .
Si5 Si 0.27392(5) 0.38992(3) 0.13871(3) 0.02495(14) Uani 1 1 d . . . . .
Si6 Si 0.26483(5) 0.49873(3) 0.14497(3) 0.02206(13) Uani 1 1 d . . . . .
O1 O 0.72465(12) 0.50719(7) 0.19799(6) 0.0225(3) Uani 1 1 d . . . . .
O2 O 0.68538(13) 0.44647(7) 0.12087(7) 0.0282(4) Uani 1 1 d . . . . .
O3 O 0.54549(13) 0.38564(7) 0.11539(7) 0.0241(3) Uani 1 1 d . . . . .
O4 O 0.37008(13) 0.38478(7) 0.11553(7) 0.0260(4) Uani 1 1 d . . . . .
O5 O 0.23240(13) 0.44444(7) 0.12432(7) 0.0288(4) Uani 1 1 d . . . . .
O6 O 0.75740(12) 0.50345(7) 0.29658(7) 0.0252(4) Uani 1 1 d . . . . .
O7 O 0.58379(12) 0.50642(8) 0.24894(7) 0.0284(4) Uani 1 1 d . . . . .
O8 O 0.55628(12) 0.50883(7) 0.14219(7) 0.0255(4) Uani 1 1 d . . . . .
O9 O 0.67626(13) 0.38456(7) 0.19783(7) 0.0272(4) Uani 1 1 d . . . . .
O10 O 0.48528(13) 0.38632(8) 0.20345(7) 0.0282(4) Uani 1 1 d . . . . .
O11 O 0.29143(13) 0.38065(8) 0.19812(7) 0.0291(4) Uani 1 1 d . . . . .
O12 O 0.37018(12) 0.50939(7) 0.14402(6) 0.0238(3) Uani 1 1 d . . . . .
C1 C 0.6888(3) 0.59379(12) 0.24556(9) 0.0569(7) Uani 0.65 1 d D . P A 1
C2 C 0.7698(3) 0.61968(14) 0.26149(16) 0.0569(7) Uani 0.65 1 d D . P A 1
H2A H 0.8251 0.6028 0.2742 0.068 Uiso 0.65 1 calc R U P A 1
C3 C 0.7699(3) 0.67038(14) 0.25888(19) 0.0569(7) Uani 0.65 1 d D . P A 1
H3A H 0.8252 0.6879 0.2698 0.068 Uiso 0.65 1 calc R U P A 1
C4 C 0.6889(3) 0.69532(12) 0.24030(16) 0.0569(7) Uani 0.65 1 d D . P A 1
H4A H 0.6890 0.7298 0.2385 0.068 Uiso 0.65 1 calc R U P A 1
C5 C 0.6077(3) 0.66955(13) 0.22428(18) 0.0569(7) Uani 0.65 1 d D . P A 1
H5A H 0.5525 0.6865 0.2116 0.068 Uiso 0.65 1 calc R U P A 1
C6 C 0.6075(3) 0.61891(13) 0.22691(16) 0.0569(7) Uani 0.65 1 d D . P A 1
H6A H 0.5521 0.6014 0.2160 0.068 Uiso 0.65 1 calc R U P A 1
C1' C 0.7081(6) 0.59087(17) 0.26369(12) 0.0723(19) Uani 0.35 1 d D . P A 2
C2' C 0.7967(6) 0.6090(2) 0.2643(3) 0.0723(19) Uani 0.35 1 d D . P A 2
H2B H 0.8441 0.5881 0.2571 0.087 Uiso 0.35 1 calc R U P A 2
C3' C 0.8155(5) 0.6579(2) 0.2754(4) 0.0723(19) Uani 0.35 1 d D . P A 2
H3B H 0.8758 0.6703 0.2758 0.087 Uiso 0.35 1 calc R U P A 2
C4' C 0.7458(6) 0.68867(18) 0.2859(3) 0.0723(19) Uani 0.35 1 d D . P A 2
H4B H 0.7587 0.7220 0.2935 0.087 Uiso 0.35 1 calc R U P A 2
C5' C 0.6573(6) 0.6705(2) 0.2854(4) 0.0723(19) Uani 0.35 1 d D . P A 2
H5B H 0.6098 0.6915 0.2925 0.087 Uiso 0.35 1 calc R U P A 2
C6' C 0.6384(5) 0.6216(2) 0.2742(3) 0.0723(19) Uani 0.35 1 d D . P A 2
H6B H 0.5782 0.6092 0.2738 0.087 Uiso 0.35 1 calc R U P A 2
C7 C 0.70657(18) 0.54452(11) 0.09744(10) 0.0277(5) Uani 1 1 d . . . . .
C8 C 0.7292(2) 0.53038(13) 0.05100(11) 0.0339(6) Uani 1 1 d . . . . .
H8 H 0.7213 0.4974 0.0405 0.041 Uiso 1 1 calc R U . . .
C9 C 0.7635(2) 0.56429(15) 0.01951(12) 0.0419(8) Uani 1 1 d . . . . .
H9 H 0.7784 0.5540 -0.0120 0.050 Uiso 1 1 calc R U . . .
C10 C 0.7754(3) 0.61167(16) 0.03385(14) 0.0513(9) Uani 1 1 d . . . . .
H10 H 0.7997 0.6343 0.0128 0.062 Uiso 1 1 calc R U . . .
C11 C 0.7520(4) 0.62650(16) 0.07919(16) 0.0625(12) Uani 1 1 d . . . . .
H11 H 0.7588 0.6597 0.0890 0.075 Uiso 1 1 calc R U . . .
C12 C 0.7186(3) 0.59325(14) 0.11060(14) 0.0485(9) Uani 1 1 d . . . . .
H12 H 0.7037 0.6041 0.1419 0.058 Uiso 1 1 calc R U . . .
C13 C 0.7188(2) 0.34677(12) 0.10538(11) 0.0350(6) Uani 1 1 d . . . . .
C14 C 0.7327(4) 0.29989(18) 0.12567(18) 0.0772(17) Uani 1 1 d . . . . .
H14 H 0.7125 0.2924 0.1566 0.093 Uiso 1 1 calc R U . . .
C15 C 0.7755(4) 0.26396(19) 0.1013(2) 0.0833(18) Uani 1 1 d . . . . .
H15 H 0.7869 0.2328 0.1164 0.100 Uiso 1 1 calc R U . . .
C16 C 0.8011(3) 0.27354(18) 0.05576(19) 0.0641(14) Uani 1 1 d . . . . .
H16 H 0.8299 0.2490 0.0389 0.077 Uiso 1 1 calc R U . . .
C17 C 0.7854(3) 0.31824(18) 0.03442(17) 0.0597(12) Uani 1 1 d . . . . .
H17 H 0.8022 0.3245 0.0023 0.072 Uiso 1 1 calc R U . . .
C18 C 0.7448(2) 0.35527(14) 0.05917(14) 0.0438(8) Uani 1 1 d . . . . .
H18 H 0.7352 0.3864 0.0439 0.053 Uiso 1 1 calc R U . . .
C19 C 0.46238(19) 0.29796(12) 0.13651(13) 0.0399(6) Uani 0.5 1 d D . P B 1
C20 C 0.4135(3) 0.26946(14) 0.16588(15) 0.0399(6) Uani 0.5 1 d D . P B 1
H20A H 0.3837 0.2843 0.1907 0.048 Uiso 0.5 1 calc R U P B 1
C21 C 0.4084(3) 0.21917(14) 0.15891(17) 0.0399(6) Uani 0.5 1 d D . P B 1
H21A H 0.3751 0.1998 0.1790 0.048 Uiso 0.5 1 calc R U P B 1
C22 C 0.4522(3) 0.19730(12) 0.12248(16) 0.0399(6) Uani 0.5 1 d D . P B 1
H22A H 0.4487 0.1631 0.1177 0.048 Uiso 0.5 1 calc R U P B 1
C23 C 0.5012(3) 0.22571(15) 0.09305(17) 0.0399(6) Uani 0.5 1 d D . P B 1
H23A H 0.5310 0.2108 0.0682 0.048 Uiso 0.5 1 calc R U P B 1
C24 C 0.5064(3) 0.27596(14) 0.10005(16) 0.0399(6) Uani 0.5 1 d D . P B 1
H24A H 0.5399 0.2953 0.0800 0.048 Uiso 0.5 1 calc R U P B 1
C19' C 0.46976(11) 0.29675(12) 0.15056(17) 0.0402(6) Uani 0.5 1 d D . P B 2
C20' C 0.4775(3) 0.27256(14) 0.19706(14) 0.0402(6) Uani 0.5 1 d D . P B 2
H20B H 0.4820 0.2907 0.2276 0.048 Uiso 0.5 1 calc R U P B 2
C21' C 0.4785(3) 0.22187(14) 0.19866(14) 0.0402(6) Uani 0.5 1 d D . P B 2
H21B H 0.4837 0.2055 0.2303 0.048 Uiso 0.5 1 calc R U P B 2
C22' C 0.4718(3) 0.19506(12) 0.15400(17) 0.0402(6) Uani 0.5 1 d D . P B 2
H22B H 0.4724 0.1605 0.1552 0.048 Uiso 0.5 1 calc R U P B 2
C23' C 0.4641(3) 0.21913(15) 0.10760(15) 0.0402(6) Uani 0.5 1 d D . P B 2
H23B H 0.4596 0.2010 0.0771 0.048 Uiso 0.5 1 calc R U P B 2
C24' C 0.4631(3) 0.26984(15) 0.10607(14) 0.0402(6) Uani 0.5 1 d D . P B 2
H24B H 0.4579 0.2861 0.0745 0.048 Uiso 0.5 1 calc R U P B 2
C25 C 0.1890(2) 0.34705(11) 0.10312(11) 0.0322(6) Uani 1 1 d . . . . .
C26 C 0.0964(3) 0.35544(15) 0.1001(2) 0.0600(12) Uani 1 1 d . . . . .
H26 H 0.0766 0.3835 0.1159 0.072 Uiso 1 1 calc R U . . .
C27 C 0.0310(3) 0.32384(18) 0.0745(2) 0.0795(17) Uani 1 1 d . . . . .
H27 H -0.0325 0.3303 0.0738 0.095 Uiso 1 1 calc R U . . .
C28 C 0.0558(3) 0.28448(16) 0.0509(2) 0.0671(13) Uani 1 1 d . . . . .
H28 H 0.0108 0.2622 0.0348 0.080 Uiso 1 1 calc R U . . .
C29 C 0.1484(4) 0.27677(17) 0.0502(2) 0.0708(13) Uani 1 1 d . . . . .
H29 H 0.1669 0.2501 0.0317 0.085 Uiso 1 1 calc R U . . .
C30 C 0.2143(3) 0.30766(16) 0.07637(18) 0.0595(11) Uani 1 1 d . . . . .
H30 H 0.2776 0.3017 0.0759 0.071 Uiso 1 1 calc R U . . .
C31 C 0.18648(17) 0.54099(10) 0.10349(9) 0.0251(5) Uani 1 1 d . . . . .
C32 C 0.1952(2) 0.59122(12) 0.10973(12) 0.0381(7) Uani 1 1 d . . . . .
H32 H 0.2437 0.6037 0.1343 0.046 Uiso 1 1 calc R U . . .
C33 C 0.1350(3) 0.62358(13) 0.08103(15) 0.0481(8) Uani 1 1 d . . . . .
H33 H 0.1420 0.6576 0.0864 0.058 Uiso 1 1 calc R U . . .
C34 C 0.0649(3) 0.60582(14) 0.04471(14) 0.0464(8) Uani 1 1 d . . . . .
H34 H 0.0238 0.6277 0.0248 0.056 Uiso 1 1 calc R U . . .
C35 C 0.0550(2) 0.55652(13) 0.03745(12) 0.0391(7) Uani 1 1 d . . . . .
H35 H 0.0069 0.5443 0.0125 0.047 Uiso 1 1 calc R U . . .
C36 C 0.1154(2) 0.52445(11) 0.06650(11) 0.0314(6) Uani 1 1 d . . . . .
H36 H 0.1078 0.4905 0.0609 0.038 Uiso 1 1 calc R U . . .
O13 O 0.53829(17) 0.43494(7) -0.01891(8) 0.0375(5) Uani 1 1 d D . . . .
C37 C 0.53180(15) 0.39544(8) -0.03881(8) 0.0359(6) Uani 1 1 d D . . . .
C38 C 0.4923(3) 0.35342(11) -0.01395(13) 0.0614(12) Uani 1 1 d D . . . .
H38A H 0.4755 0.3641 0.0182 0.092 Uiso 1 1 calc R U . . .
H38B H 0.5381 0.3274 -0.0075 0.092 Uiso 1 1 calc R U . . .
H38C H 0.4373 0.3413 -0.0363 0.092 Uiso 1 1 calc R U . . .
C39 C 0.5629(3) 0.38754(12) -0.08859(11) 0.0548(10) Uani 1 1 d D . . . .
H39A H 0.5832 0.4185 -0.1010 0.082 Uiso 1 1 calc R U . . .
H39B H 0.5118 0.3746 -0.1131 0.082 Uiso 1 1 calc R U . . .
H39C H 0.6142 0.3644 -0.0842 0.082 Uiso 1 1 calc R U . . .
O14 O 1.0036(4) 0.48815(19) 0.29241(16) 0.0566(14) Uani 0.5 1 d D . P C 1
C40 C 1.0368(2) 0.50235(16) 0.33413(16) 0.0437(9) Uani 0.5 1 d D . P C 1
C41 C 1.0702(5) 0.46662(19) 0.3752(2) 0.0437(9) Uani 0.5 1 d D . P C 1
H41A H 1.0447 0.4344 0.3655 0.066 Uiso 0.5 1 calc R U P C 1
H41B H 1.0503 0.4769 0.4067 0.066 Uiso 0.5 1 calc R U P C 1
H41C H 1.1376 0.4651 0.3804 0.066 Uiso 0.5 1 calc R U P C 1
C42 C 1.0443(5) 0.55587(15) 0.3446(2) 0.0437(9) Uani 0.5 1 d D . P C 1
H42A H 1.0512 0.5732 0.3135 0.066 Uiso 0.5 1 calc R U P C 1
H42B H 1.0980 0.5622 0.3707 0.066 Uiso 0.5 1 calc R U P C 1
H42C H 0.9885 0.5672 0.3564 0.066 Uiso 0.5 1 calc R U P C 1
O14' O 1.0131(3) 0.44342(17) 0.32166(15) 0.0488(12) Uani 0.5 1 d D . P C 2
C40' C 1.0422(2) 0.47444(16) 0.35208(14) 0.0391(8) Uani 0.5 1 d D . P C 2
C41' C 1.0365(4) 0.52684(15) 0.3368(2) 0.0391(8) Uani 0.5 1 d D . P C 2
H41D H 1.0046 0.5296 0.3018 0.059 Uiso 0.5 1 calc R U P C 2
H41E H 1.0988 0.5402 0.3395 0.059 Uiso 0.5 1 calc R U P C 2
H41F H 1.0025 0.5450 0.3592 0.059 Uiso 0.5 1 calc R U P C 2
C42' C 1.0840(4) 0.4602(2) 0.40498(14) 0.0391(8) Uani 0.5 1 d D . P C 2
H42D H 1.0458 0.4352 0.4172 0.059 Uiso 0.5 1 calc R U P C 2
H42E H 1.0873 0.4888 0.4271 0.059 Uiso 0.5 1 calc R U P C 2
H42F H 1.1461 0.4474 0.4052 0.059 Uiso 0.5 1 calc R U P C 2
O15 O 1.0076(4) 0.36299(17) 0.2812(2) 0.0586(14) Uani 0.5 1 d D . P C .
H15A H 1.0447 0.3771 0.3078 0.088 Uiso 0.25 1 d R U P D 1
H15B H 0.9891 0.3335 0.2904 0.088 Uiso 0.25 1 d R U P D 1
C43 C 1.0064(5) 0.3204(2) 0.2703(3) 0.033(3) Uani 0.25 1 d D . P C 2
C44 C 0.9808(11) 0.3052(4) 0.2161(3) 0.043(4) Uani 0.25 1 d D . P C 2
H44A H 1.0322 0.2835 0.2127 0.064 Uiso 0.25 1 calc R U P C 2
H44B H 0.9553 0.3189 0.1830 0.064 Uiso 0.25 1 calc R U P C 2
H44C H 0.9330 0.2868 0.2292 0.064 Uiso 0.25 1 calc R U P C 2
C45 C 1.0307(9) 0.2833(2) 0.3112(4) 0.040(3) Uani 0.25 1 d D . P C 2
H45A H 1.0793 0.2605 0.3058 0.060 Uiso 0.25 1 calc R U P C 2
H45B H 0.9744 0.2651 0.3136 0.060 Uiso 0.25 1 calc R U P C 2
H45C H 1.0504 0.3013 0.3427 0.060 Uiso 0.25 1 calc R U P C 2
O15' O 0.7999(3) 0.31478(16) 0.2541(2) 0.0420(11) Uani 0.5 1 d . . P C 3
H15C H 0.8344 0.2994 0.2810 0.063 Uiso 0.5 1 d R U P C 3
H15D H 0.7400 0.3121 0.2566 0.063 Uiso 0.5 1 d R U P C 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Rb1 O8 2.7905(18) . ?
Rb1 O12 2.8272(18) . ?
Rb1 O13 2.914(2) 5_665 ?
Rb1 O13 2.945(2) . ?
Rb1 O4 3.002(2) . ?
Rb1 O3 3.0266(18) . ?
Rb2 O14' 2.883(4) . ?
Rb2 O15 2.886(5) . ?
Rb2 O9 2.8976(19) . ?
Rb2 O15 2.914(6) 2_755 ?
Rb2 O14 2.952(4) . ?
Rb2 O11 2.960(2) 2_655 ?
Rb2 O6 2.9689(18) . ?
Rb2 O14' 3.041(5) 2_755 ?
Rb2 O1 3.0990(18) . ?
Rb2 O15' 3.104(4) . ?
Rb2 O14 3.134(5) 2_755 ?
Cu1 O8 1.8987(18) . ?
Cu1 O12 1.9018(17) . ?
Cu1 O7 1.9576(18) . ?
Cu1 O7 1.9592(18) 2_655 ?
Cu1 Cu1 3.0313(6) 2_655 ?
Cu2 O9 1.8987(19) . ?
Cu2 O11 1.9086(18) 2_655 ?
Cu2 O10 1.9568(19) 2_655 ?
Cu2 O10 1.9602(18) . ?
Cu2 Cu2 3.0492(6) 2_655 ?
Si1 O7 1.6134(19) . ?
Si1 O6 1.6266(19) . ?
Si1 O1 1.6341(18) . ?
Si1 C1' 1.849(5) . ?
Si1 C1 1.873(3) . ?
Si2 O8 1.5824(19) . ?
Si2 O2 1.642(2) . ?
Si2 O1 1.6561(19) . ?
Si2 C7 1.869(3) . ?
Si3 O9 1.587(2) . ?
Si3 O2 1.638(2) . ?
Si3 O3 1.6553(19) . ?
Si3 C13 1.862(3) . ?
Si4 O10 1.612(2) . ?
Si4 O3 1.625(2) . ?
Si4 O4 1.633(2) . ?
Si4 C19 1.864(3) . ?
Si4 C19' 1.881(3) . ?
Si5 O11 1.590(2) . ?
Si5 O5 1.640(2) . ?
Si5 O4 1.647(2) . ?
Si5 C25 1.861(3) . ?
Si6 O12 1.5850(19) . ?
Si6 O5 1.635(2) . ?
Si6 O6 1.6587(19) 2_655 ?
Si6 C31 1.867(3) . ?
C1 C2 1.393(2) . ?
C1 C6 1.400(2) . ?
C2 C3 1.396(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.394(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.394(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.394(2) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C1' C2' 1.395(3) . ?
C1' C6' 1.396(3) . ?
C2' C3' 1.396(3) . ?
C2' H2B 0.9500 . ?
C3' C4' 1.396(3) . ?
C3' H3B 0.9500 . ?
C4' C5' 1.395(3) . ?
C4' H4B 0.9500 . ?
C5' C6' 1.395(3) . ?
C5' H5B 0.9500 . ?
C6' H6B 0.9500 . ?
C7 C12 1.389(5) . ?
C7 C8 1.397(4) . ?
C8 C9 1.408(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.361(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.377(5) . ?
C13 C14 1.400(6) . ?
C14 C15 1.393(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.363(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.359(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.403(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.394(2) . ?
C19 C24 1.399(2) . ?
C20 C21 1.396(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.394(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.395(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.395(2) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C19' C24' 1.392(2) . ?
C19' C20' 1.400(2) . ?
C20' C21' 1.394(2) . ?
C20' H20B 0.9500 . ?
C21' C22' 1.395(2) . ?
C21' H21B 0.9500 . ?
C22' C23' 1.396(2) . ?
C22' H22B 0.9500 . ?
C23' C24' 1.395(2) . ?
C23' H23B 0.9500 . ?
C24' H24B 0.9500 . ?
C25 C26 1.373(5) . ?
C25 C30 1.384(5) . ?
C26 C27 1.390(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.336(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.392(4) . ?
C31 C32 1.394(4) . ?
C32 C33 1.393(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O13 C37 1.206(2) . ?
C37 C39 1.498(2) . ?
C37 C38 1.500(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O14 C40 1.207(3) . ?
C40 C41 1.495(3) . ?
C40 C42 1.498(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O14' C40' 1.207(3) . ?
C40' C41' 1.496(3) . ?
C40' C42' 1.498(3) . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
O15 C43 1.205(3) . ?
O15 H15A 0.9088 . ?
O15 H15B 0.9030 . ?
C43 C44 1.497(3) . ?
C43 C45 1.498(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O15' H15C 0.9121 . ?
O15' H15D 0.8999 . ?

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 Rb1 O12 58.67(5) . . ?
O8 Rb1 O13 80.84(6) . 5_665 ?
O12 Rb1 O13 91.56(5) . 5_665 ?
O8 Rb1 O13 111.36(6) . . ?
O12 Rb1 O13 169.83(6) . . ?
O13 Rb1 O13 84.40(5) 5_665 . ?
O8 Rb1 O4 97.59(5) . . ?
O12 Rb1 O4 73.98(5) . . ?
O13 Rb1 O4 163.58(6) 5_665 . ?
O13 Rb1 O4 111.12(5) . . ?
O8 Rb1 O3 72.87(5) . . ?
O12 Rb1 O3 97.93(5) . . ?
O13 Rb1 O3 141.54(6) 5_665 . ?
O13 Rb1 O3 79.78(6) . . ?
O4 Rb1 O3 50.82(5) . . ?
O14' Rb2 O15 50.44(14) . . ?
O14' Rb2 O9 163.34(10) . . ?
O15 Rb2 O9 121.67(11) . . ?
O14' Rb2 O15 74.43(15) . 2_755 ?
O15 Rb2 O15 33.0(2) . 2_755 ?
O9 Rb2 O15 105.86(11) . 2_755 ?
O15 Rb2 O14 72.57(15) . . ?
O9 Rb2 O14 165.49(12) . . ?
O15 Rb2 O14 84.79(15) 2_755 . ?
O14' Rb2 O11 108.92(10) . 2_655 ?
O15 Rb2 O11 102.53(12) . 2_655 ?
O9 Rb2 O11 55.99(5) . 2_655 ?
O15 Rb2 O11 119.87(11) 2_755 2_655 ?
O14 Rb2 O11 127.34(10) . 2_655 ?
O14' Rb2 O6 88.01(10) . . ?
O15 Rb2 O6 134.71(12) . . ?
O9 Rb2 O6 92.78(5) . . ?
O15 Rb2 O6 161.34(11) 2_755 . ?
O14 Rb2 O6 76.69(11) . . ?
O11 Rb2 O6 71.40(5) 2_655 . ?
O14' Rb2 O14' 79.60(13) . 2_755 ?
O15 Rb2 O14' 72.47(13) . 2_755 ?
O9 Rb2 O14' 113.48(9) . 2_755 ?
O15 Rb2 O14' 48.70(13) 2_755 2_755 ?
O11 Rb2 O14' 164.51(10) 2_655 2_755 ?
O6 Rb2 O14' 122.76(10) . 2_755 ?
O14' Rb2 O1 121.95(10) . . ?
O15 Rb2 O1 161.90(12) . . ?
O9 Rb2 O1 70.05(5) . . ?
O15 Rb2 O1 134.98(12) 2_755 . ?
O14 Rb2 O1 95.46(11) . . ?
O11 Rb2 O1 95.52(5) 2_655 . ?
O6 Rb2 O1 50.81(5) . . ?
O14' Rb2 O1 90.40(8) 2_755 . ?
O15 Rb2 O15' 66.79(14) . . ?
O9 Rb2 O15' 57.44(10) . . ?
O15 Rb2 O15' 68.90(13) 2_755 . ?
O11 Rb2 O15' 52.90(9) 2_655 . ?
O6 Rb2 O15' 124.29(9) . . ?
O1 Rb2 O15' 127.35(10) . . ?
O15 Rb2 O14 82.05(14) . 2_755 ?
O9 Rb2 O14 130.62(8) . 2_755 ?
O15 Rb2 O14 69.58(14) 2_755 2_755 ?
O14 Rb2 O14 43.42(17) . 2_755 ?
O11 Rb2 O14 168.34(11) 2_655 2_755 ?
O6 Rb2 O14 97.69(11) . 2_755 ?
O1 Rb2 O14 79.98(9) . 2_755 ?
O8 Cu1 O12 92.80(8) . . ?
O8 Cu1 O7 94.03(8) . . ?
O12 Cu1 O7 172.59(8) . . ?
O8 Cu1 O7 172.32(8) . 2_655 ?
O12 Cu1 O7 94.47(8) . 2_655 ?
O7 Cu1 O7 78.59(8) . 2_655 ?
O9 Cu2 O11 92.49(8) . 2_655 ?
O9 Cu2 O10 172.64(8) . 2_655 ?
O11 Cu2 O10 94.62(8) 2_655 2_655 ?
O9 Cu2 O10 94.99(8) . . ?
O11 Cu2 O10 171.15(8) 2_655 . ?
O10 Cu2 O10 77.76(8) 2_655 . ?
O7 Si1 O6 110.43(10) . . ?
O7 Si1 O1 110.70(10) . . ?
O6 Si1 O1 106.11(10) . . ?
O7 Si1 C1' 116.2(3) . . ?
O6 Si1 C1' 97.60(19) . . ?
O1 Si1 C1' 114.49(19) . . ?
O7 Si1 C1 110.45(16) . . ?
O6 Si1 C1 113.58(14) . . ?
O1 Si1 C1 105.37(9) . . ?
O8 Si2 O2 113.30(11) . . ?
O8 Si2 O1 111.22(9) . . ?
O2 Si2 O1 106.54(10) . . ?
O8 Si2 C7 111.98(12) . . ?
O2 Si2 C7 105.47(11) . . ?
O1 Si2 C7 107.95(11) . . ?
O9 Si3 O2 113.29(11) . . ?
O9 Si3 O3 111.15(10) . . ?
O2 Si3 O3 106.53(10) . . ?
O9 Si3 C13 111.29(13) . . ?
O2 Si3 C13 107.58(13) . . ?
O3 Si3 C13 106.65(12) . . ?
O10 Si4 O3 110.38(10) . . ?
O10 Si4 O4 110.17(10) . . ?
O3 Si4 O4 105.12(10) . . ?
O10 Si4 C19 119.41(13) . . ?
O3 Si4 C19 106.80(15) . . ?
O4 Si4 C19 103.91(9) . . ?
O10 Si4 C19' 108.01(16) . . ?
O3 Si4 C19' 111.94(12) . . ?
O4 Si4 C19' 111.23(10) . . ?
O11 Si5 O5 111.90(11) . . ?
O11 Si5 O4 111.08(10) . . ?
O5 Si5 O4 107.48(11) . . ?
O11 Si5 C25 113.14(12) . . ?
O5 Si5 C25 105.44(12) . . ?
O4 Si5 C25 107.45(13) . . ?
O12 Si6 O5 113.25(11) . . ?
O12 Si6 O6 110.57(9) . 2_655 ?
O5 Si6 O6 107.34(11) . 2_655 ?
O12 Si6 C31 112.61(11) . . ?
O5 Si6 C31 104.51(11) . . ?
O6 Si6 C31 108.20(11) 2_655 . ?
Si1 O1 Si2 125.98(11) . . ?
Si1 O1 Rb2 97.11(8) . . ?
Si2 O1 Rb2 121.60(9) . . ?
Si3 O2 Si2 130.82(12) . . ?
Si4 O3 Si3 125.66(12) . . ?
Si4 O3 Rb1 98.95(8) . . ?
Si3 O3 Rb1 120.16(9) . . ?
Si4 O4 Si5 125.49(12) . . ?
Si4 O4 Rb1 99.72(9) . . ?
Si5 O4 Rb1 119.77(9) . . ?
Si6 O5 Si5 132.73(12) . . ?
Si1 O6 Si6 124.94(11) . 2_655 ?
Si1 O6 Rb2 102.36(8) . . ?
Si6 O6 Rb2 121.80(9) 2_655 . ?
Si1 O7 Cu1 127.70(11) . . ?
Si1 O7 Cu1 125.81(11) . 2_655 ?
Cu1 O7 Cu1 101.41(8) . 2_655 ?
Si2 O8 Cu1 135.59(11) . . ?
Si2 O8 Rb1 114.78(9) . . ?
Cu1 O8 Rb1 100.15(7) . . ?
Si3 O9 Cu2 134.67(12) . . ?
Si3 O9 Rb2 114.99(10) . . ?
Cu2 O9 Rb2 101.98(7) . . ?
Si4 O10 Cu2 126.14(11) . 2_655 ?
Si4 O10 Cu2 125.41(12) . . ?
Cu2 O10 Cu2 102.23(8) 2_655 . ?
Si5 O11 Cu2 133.89(12) . 2_655 ?
Si5 O11 Rb2 114.05(10) . 2_655 ?
Cu2 O11 Rb2 99.57(8) 2_655 2_655 ?
Si6 O12 Cu1 134.81(11) . . ?
Si6 O12 Rb1 114.53(9) . . ?
Cu1 O12 Rb1 98.83(7) . . ?
C2 C1 C6 119.6(2) . . ?
C2 C1 Si1 120.9(3) . . ?
C6 C1 Si1 119.4(3) . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C1 120.1(2) . . ?
C5 C6 H6A 119.9 . . ?
C1 C6 H6A 119.9 . . ?
C2' C1' C6' 120.1(2) . . ?
C2' C1' Si1 118.1(4) . . ?
C6' C1' Si1 121.8(4) . . ?
C1' C2' C3' 119.9(2) . . ?
C1' C2' H2B 120.0 . . ?
C3' C2' H2B 120.0 . . ?
C4' C3' C2' 120.0(2) . . ?
C4' C3' H3B 120.0 . . ?
C2' C3' H3B 120.0 . . ?
C5' C4' C3' 120.1(2) . . ?
C5' C4' H4B 120.0 . . ?
C3' C4' H4B 120.0 . . ?
C4' C5' C6' 119.9(2) . . ?
C4' C5' H5B 120.0 . . ?
C6' C5' H5B 120.0 . . ?
C5' C6' C1' 120.0(2) . . ?
C5' C6' H6B 120.0 . . ?
C1' C6' H6B 120.0 . . ?
C12 C7 C8 117.1(3) . . ?
C12 C7 Si2 120.4(2) . . ?
C8 C7 Si2 122.5(2) . . ?
C7 C8 C9 120.9(3) . . ?
C7 C8 Rb1 121.02(19) . 5_665 ?
C9 C8 Rb1 76.01(18) . 5_665 ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
Rb1 C8 H8 73.9 5_665 . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 Rb1 118.8(3) . 5_665 ?
C8 C9 Rb1 80.80(19) . 5_665 ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
Rb1 C9 H9 71.1 5_665 . ?
C9 C10 C11 119.4(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 120.5(4) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 121.6(3) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
C18 C13 C14 117.4(3) . . ?
C18 C13 Si3 123.2(3) . . ?
C14 C13 Si3 119.1(3) . . ?
C15 C14 C13 121.2(5) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.9(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 120.5(4) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C24 119.7(2) . . ?
C20 C19 Si4 119.3(3) . . ?
C24 C19 Si4 120.9(3) . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.0(2) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C19 120.1(2) . . ?
C23 C24 H24A 120.0 . . ?
C19 C24 H24A 120.0 . . ?
C24' C19' C20' 119.5(2) . . ?
C24' C19' Si4 118.9(3) . . ?
C20' C19' Si4 121.6(3) . . ?
C21' C20' C19' 120.1(2) . . ?
C21' C20' H20B 120.0 . . ?
C19' C20' H20B 120.0 . . ?
C20' C21' C22' 120.2(2) . . ?
C20' C21' H21B 119.9 . . ?
C22' C21' H21B 119.9 . . ?
C21' C22' C23' 119.8(2) . . ?
C21' C22' H22B 120.1 . . ?
C23' C22' H22B 120.1 . . ?
C24' C23' C22' 119.9(2) . . ?
C24' C23' H23B 120.0 . . ?
C22' C23' H23B 120.0 . . ?
C19' C24' C23' 120.5(2) . . ?
C19' C24' H24B 119.8 . . ?
C23' C24' H24B 119.8 . . ?
C26 C25 C30 116.9(3) . . ?
C26 C25 Si5 120.0(3) . . ?
C30 C25 Si5 123.0(3) . . ?
C25 C26 C27 121.6(4) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 121.2(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 118.7(4) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C28 C29 C30 120.5(5) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C25 C30 C29 120.9(4) . . ?
C25 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C36 C31 C32 116.9(3) . . ?
C36 C31 Si6 122.4(2) . . ?
C32 C31 Si6 120.6(2) . . ?
C33 C32 C31 121.9(3) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 119.6(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 121.6(3) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C37 O13 Rb1 130.83(15) . 5_665 ?
C37 O13 Rb1 126.32(16) . . ?
Rb1 O13 Rb1 95.60(5) 5_665 . ?
O13 C37 C39 120.7(2) . . ?
O13 C37 C38 120.3(2) . . ?
C39 C37 C38 118.97(19) . . ?
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 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 O14 Rb2 136.3(3) . . ?
O14 C40 C41 120.1(3) . . ?
O14 C40 C42 119.8(3) . . ?
C41 C40 C42 120.2(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40' O14' Rb2 138.4(3) . . ?
O14' C40' C41' 119.9(3) . . ?
O14' C40' C42' 119.8(3) . . ?
C41' C40' C42' 120.3(2) . . ?
C40' C41' H41D 109.5 . . ?
C40' C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C40' C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C40' C42' H42D 109.5 . . ?
C40' C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C40' C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C43 O15 Rb2 121.0(4) . . ?
Rb2 O15 H15A 109.5 . . ?
Rb2 O15 H15B 109.9 . . ?
H15A O15 H15B 109.8 . . ?
O15 C43 C44 119.8(3) . . ?
O15 C43 C45 119.6(3) . . ?
C44 C43 C45 120.7(3) . . ?
C44 C43 Rb2 90.9(4) . . ?
C45 C43 Rb2 135.5(4) . . ?
C43 C44 H44A 100.9 . . ?
C43 C44 H44B 140.1 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 114.6 . . ?
C43 C45 H45B 107.2 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 106.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Rb2 O15' H15C 112.4 . . ?
Rb2 O15' H15D 109.0 . . ?
H15C O15' H15D 109.0 . . ?

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 35.39(18) . . . . ?
O6 Si1 O1 Si2 155.21(13) . . . . ?
C1' Si1 O1 Si2 -98.4(3) . . . . ?
C1 Si1 O1 Si2 -84.0(2) . . . . ?
O7 Si1 O1 Rb2 -102.60(10) . . . . ?
O6 Si1 O1 Rb2 17.23(10) . . . . ?
C1' Si1 O1 Rb2 123.7(3) . . . . ?
C1 Si1 O1 Rb2 137.97(15) . . . . ?
O8 Si2 O1 Si1 -6.96(18) . . . . ?
O2 Si2 O1 Si1 -130.87(14) . . . . ?
C7 Si2 O1 Si1 116.25(15) . . . . ?
O8 Si2 O1 Rb2 121.81(11) . . . . ?
O2 Si2 O1 Rb2 -2.10(12) . . . . ?
C7 Si2 O1 Rb2 -114.98(12) . . . . ?
O9 Si3 O2 Si2 -49.5(2) . . . . ?
O3 Si3 O2 Si2 73.05(18) . . . . ?
C13 Si3 O2 Si2 -172.90(17) . . . . ?
O8 Si2 O2 Si3 -50.3(2) . . . . ?
O1 Si2 O2 Si3 72.29(18) . . . . ?
C7 Si2 O2 Si3 -173.15(16) . . . . ?
O10 Si4 O3 Si3 40.33(17) . . . . ?
O4 Si4 O3 Si3 159.10(13) . . . . ?
C19 Si4 O3 Si3 -90.92(14) . . . . ?
C19' Si4 O3 Si3 -80.02(18) . . . . ?
O10 Si4 O3 Rb1 -97.32(10) . . . . ?
O4 Si4 O3 Rb1 21.45(10) . . . . ?
C19 Si4 O3 Rb1 131.43(7) . . . . ?
C19' Si4 O3 Rb1 142.33(13) . . . . ?
O9 Si3 O3 Si4 -9.72(18) . . . . ?
O2 Si3 O3 Si4 -133.56(14) . . . . ?
C13 Si3 O3 Si4 111.76(17) . . . . ?
O9 Si3 O3 Rb1 119.96(11) . . . . ?
O2 Si3 O3 Rb1 -3.88(12) . . . . ?
C13 Si3 O3 Rb1 -118.57(14) . . . . ?
O10 Si4 O4 Si5 -40.59(18) . . . . ?
O3 Si4 O4 Si5 -159.50(13) . . . . ?
C19 Si4 O4 Si5 88.45(19) . . . . ?
C19' Si4 O4 Si5 79.16(19) . . . . ?
O10 Si4 O4 Rb1 97.22(10) . . . . ?
O3 Si4 O4 Rb1 -21.69(10) . . . . ?
C19 Si4 O4 Rb1 -133.74(14) . . . . ?
C19' Si4 O4 Rb1 -143.03(14) . . . . ?
O11 Si5 O4 Si4 8.49(19) . . . . ?
O5 Si5 O4 Si4 131.20(14) . . . . ?
C25 Si5 O4 Si4 -115.74(16) . . . . ?
O11 Si5 O4 Rb1 -121.81(11) . . . . ?
O5 Si5 O4 Rb1 0.90(12) . . . . ?
C25 Si5 O4 Rb1 113.95(12) . . . . ?
Rb2 Si5 O4 Rb1 -90.70(15) 2_655 . . . ?
O12 Si6 O5 Si5 51.2(2) . . . . ?
O6 Si6 O5 Si5 -71.1(2) 2_655 . . . ?
C31 Si6 O5 Si5 174.14(17) . . . . ?
O11 Si5 O5 Si6 50.4(2) . . . . ?
O4 Si5 O5 Si6 -71.8(2) . . . . ?
C25 Si5 O5 Si6 173.81(18) . . . . ?
O7 Si1 O6 Si6 -42.49(18) . . . 2_655 ?
O1 Si1 O6 Si6 -162.50(13) . . . 2_655 ?
C1' Si1 O6 Si6 79.2(3) . . . 2_655 ?
C1 Si1 O6 Si6 82.22(17) . . . 2_655 ?
O7 Si1 O6 Rb2 101.70(10) . . . . ?
O1 Si1 O6 Rb2 -18.30(10) . . . . ?
C1' Si1 O6 Rb2 -136.6(2) . . . . ?
C1 Si1 O6 Rb2 -133.59(11) . . . . ?
O6 Si1 O7 Cu1 -161.77(13) . . . . ?
O1 Si1 O7 Cu1 -44.56(18) . . . . ?
C1' Si1 O7 Cu1 88.30(18) . . . . ?
C1 Si1 O7 Cu1 71.75(17) . . . . ?
O6 Si1 O7 Cu1 48.23(18) . . . 2_655 ?
O1 Si1 O7 Cu1 165.44(13) . . . 2_655 ?
C1' Si1 O7 Cu1 -61.70(19) . . . 2_655 ?
C1 Si1 O7 Cu1 -78.25(16) . . . 2_655 ?
O2 Si2 O8 Cu1 98.82(18) . . . . ?
O1 Si2 O8 Cu1 -21.2(2) . . . . ?
C7 Si2 O8 Cu1 -142.03(17) . . . . ?
O2 Si2 O8 Rb1 -39.64(13) . . . . ?
O1 Si2 O8 Rb1 -159.62(9) . . . . ?
C7 Si2 O8 Rb1 79.51(13) . . . . ?
O12 Cu1 O8 Si2 -168.92(18) . . . . ?
O7 Cu1 O8 Si2 13.95(18) . . . . ?
O12 Cu1 O8 Rb1 -26.63(8) . . . . ?
O7 Cu1 O8 Rb1 156.25(8) . . . . ?
O2 Si3 O9 Cu2 100.29(18) . . . . ?
O3 Si3 O9 Cu2 -19.6(2) . . . . ?
C13 Si3 O9 Cu2 -138.33(18) . . . . ?
O2 Si3 O9 Rb2 -41.22(13) . . . . ?
O3 Si3 O9 Rb2 -161.13(9) . . . . ?
C13 Si3 O9 Rb2 80.16(14) . . . . ?
O11 Cu2 O9 Si3 -172.39(17) 2_655 . . . ?
O10 Cu2 O9 Si3 12.34(18) . . . . ?
O11 Cu2 O9 Rb2 -27.60(9) 2_655 . . . ?
O10 Cu2 O9 Rb2 157.12(8) . . . . ?
O3 Si4 O10 Cu2 163.71(13) . . . 2_655 ?
O4 Si4 O10 Cu2 48.07(18) . . . 2_655 ?
C19 Si4 O10 Cu2 -72.00(19) . . . 2_655 ?
C19' Si4 O10 Cu2 -73.61(15) . . . 2_655 ?
O3 Si4 O10 Cu2 -49.02(17) . . . . ?
O4 Si4 O10 Cu2 -164.67(12) . . . . ?
C19 Si4 O10 Cu2 75.27(18) . . . . ?
C19' Si4 O10 Cu2 73.65(15) . . . . ?
O5 Si5 O11 Cu2 -95.55(18) . . . 2_655 ?
O4 Si5 O11 Cu2 24.6(2) . . . 2_655 ?
C25 Si5 O11 Cu2 145.52(17) . . . 2_655 ?
O5 Si5 O11 Rb2 37.43(13) . . . 2_655 ?
O4 Si5 O11 Rb2 157.55(9) . . . 2_655 ?
C25 Si5 O11 Rb2 -81.50(14) . . . 2_655 ?
O5 Si6 O12 Cu1 -97.02(17) . . . . ?
O6 Si6 O12 Cu1 23.5(2) 2_655 . . . ?
C31 Si6 O12 Cu1 144.66(16) . . . . ?
O5 Si6 O12 Rb1 36.69(13) . . . . ?
O6 Si6 O12 Rb1 157.20(9) 2_655 . . . ?
C31 Si6 O12 Rb1 -81.63(13) . . . . ?
O7 Si1 C1 C2 158.43(19) . . . . ?
O6 Si1 C1 C2 33.74(19) . . . . ?
O1 Si1 C1 C2 -81.98(19) . . . . ?
O7 Si1 C1 C6 -21.55(19) . . . . ?
O6 Si1 C1 C6 -146.25(19) . . . . ?
O1 Si1 C1 C6 98.03(19) . . . . ?
O7 Si1 C1' C2' 179.5(3) . . . . ?
O6 Si1 C1' C2' 62.3(3) . . . . ?
O1 Si1 C1' C2' -49.4(4) . . . . ?
O7 Si1 C1' C6' -0.5(3) . . . . ?
O6 Si1 C1' C6' -117.7(3) . . . . ?
O1 Si1 C1' C6' 130.6(4) . . . . ?
O8 Si2 C7 C12 72.1(3) . . . . ?
O2 Si2 C7 C12 -164.2(3) . . . . ?
O1 Si2 C7 C12 -50.6(3) . . . . ?
O8 Si2 C7 C8 -108.0(2) . . . . ?
O2 Si2 C7 C8 15.6(3) . . . . ?
O1 Si2 C7 C8 129.2(2) . . . . ?
C12 C7 C8 C9 0.6(5) . . . . ?
Si2 C7 C8 C9 -179.3(2) . . . . ?
C7 C8 C9 C10 0.1(5) . . . . ?
C8 C9 C10 C11 -1.2(6) . . . . ?
C9 C10 C11 C12 1.6(7) . . . . ?
C10 C11 C12 C7 -0.8(8) . . . . ?
C8 C7 C12 C11 -0.3(6) . . . . ?
Si2 C7 C12 C11 179.6(4) . . . . ?
O9 Si3 C13 C18 -153.2(3) . . . . ?
O2 Si3 C13 C18 -28.5(3) . . . . ?
O3 Si3 C13 C18 85.5(3) . . . . ?
O9 Si3 C13 C14 33.3(4) . . . . ?
O2 Si3 C13 C14 157.9(4) . . . . ?
O3 Si3 C13 C14 -88.1(4) . . . . ?
C18 C13 C14 C15 3.3(8) . . . . ?
Si3 C13 C14 C15 177.2(5) . . . . ?
C13 C14 C15 C16 -2.9(9) . . . . ?
C14 C15 C16 C17 0.5(8) . . . . ?
C15 C16 C17 C18 1.3(6) . . . . ?
C14 C13 C18 C17 -1.4(6) . . . . ?
Si3 C13 C18 C17 -175.1(3) . . . . ?
C16 C17 C18 C13 -0.9(6) . . . . ?
O10 Si4 C19 C20 42.8(2) . . . . ?
O3 Si4 C19 C20 168.77(19) . . . . ?
O4 Si4 C19 C20 -80.41(19) . . . . ?
O10 Si4 C19 C24 -137.2(2) . . . . ?
O3 Si4 C19 C24 -11.16(19) . . . . ?
O4 Si4 C19 C24 99.66(19) . . . . ?
O10 Si4 C19' C24' -175.3(2) . . . . ?
O3 Si4 C19' C24' -53.6(2) . . . . ?
O4 Si4 C19' C24' 63.6(2) . . . . ?
O10 Si4 C19' C20' 4.66(19) . . . . ?
O3 Si4 C19' C20' 126.38(19) . . . . ?
O4 Si4 C19' C20' -116.35(19) . . . . ?
O11 Si5 C25 C26 81.4(3) . . . . ?
O5 Si5 C25 C26 -41.2(3) . . . . ?
O4 Si5 C25 C26 -155.6(3) . . . . ?
O11 Si5 C25 C30 -102.5(3) . . . . ?
O5 Si5 C25 C30 134.9(3) . . . . ?
O4 Si5 C25 C30 20.5(3) . . . . ?
C30 C25 C26 C27 4.6(7) . . . . ?
Si5 C25 C26 C27 -179.0(4) . . . . ?
C25 C26 C27 C28 -1.4(9) . . . . ?
C26 C27 C28 C29 -3.0(9) . . . . ?
C27 C28 C29 C30 4.1(9) . . . . ?
C26 C25 C30 C29 -3.5(7) . . . . ?
Si5 C25 C30 C29 -179.7(4) . . . . ?
C28 C29 C30 C25 -0.8(8) . . . . ?
O12 Si6 C31 C36 126.6(2) . . . . ?
O5 Si6 C31 C36 3.3(3) . . . . ?
O6 Si6 C31 C36 -110.8(2) 2_655 . . . ?
O12 Si6 C31 C32 -55.7(3) . . . . ?
O5 Si6 C31 C32 -179.0(2) . . . . ?
O6 Si6 C31 C32 66.9(3) 2_655 . . . ?
C36 C31 C32 C33 1.0(5) . . . . ?
Si6 C31 C32 C33 -176.8(3) . . . . ?
C31 C32 C33 C34 -0.9(6) . . . . ?
C32 C33 C34 C35 0.4(6) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C32 C31 C36 C35 -0.7(4) . . . . ?
Si6 C31 C36 C35 177.1(2) . . . . ?
C34 C35 C36 C31 0.3(5) . . . . ?
Rb1 O13 C37 C39 18.2(2) 5_665 . . . ?
Rb1 O13 C37 C39 160.8(2) . . . . ?
Rb1 O13 C37 C38 -161.9(2) 5_665 . . . ?
Rb1 O13 C37 C38 -19.2(2) . . . . ?
Rb2 O14 C40 C41 56.9(4) . . . . ?
Rb2 O14 C40 C41 -58.7(3) 2_755 . . . ?
Rb2 O14 C40 C42 -123.1(4) . . . . ?
Rb2 O14 C40 C42 121.3(3) 2_755 . . . ?
Rb2 O14' C40' C41' -48.3(4) . . . . ?
Rb2 O14' C40' C41' 78.6(3) 2_755 . . . ?
Rb2 O14' C40' C42' 131.7(4) . . . . ?
Rb2 O14' C40' C42' -101.4(3) 2_755 . . . ?
Rb2 O15 C43 C44 53.5(5) . . . . ?
Rb2 O15 C43 C44 -69.5(6) 2_755 . . . ?
Rb2 O15 C43 C45 -126.5(5) . . . . ?
Rb2 O15 C43 C45 110.5(6) 2_755 . . . ?
Rb2 O15 C43 O15 61.9(4) . . . 2_755 ?
Rb2 O15 C43 O15 -61.1(4) 2_755 . . 2_755 ?

_refine_diff_density_max         2.251
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.115

_shelxl_version_number           2013-4


# start Validation Reply Form
_vrf_PLAT420_15                  
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PROBLEM: D-H Bond Without Acceptor  O15'     --H15C     .     Please Check 
RESPONSE: This is the intrinsic feature of the crystal structure.
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# end Validation Reply Form
