# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 
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data_pg1042
_database_code_depnum_ccdc_archive 'CCDC 1442409'
_audit_update_record             
;
2016-02-12 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_audit_creation_date             2016-01-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C108 H162 Na6 Ni4 O40 Si12, 2(C2 H6 O)'
_chemical_formula_sum            'C112 H174 Na6 Ni4 O42 Si12'
_chemical_formula_weight         2902.36
_chemical_melting_point          ?
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'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.7272(4)
_cell_length_b                   15.6359(4)
_cell_length_c                   16.9320(5)
_cell_angle_alpha                113.9140(10)
_cell_angle_beta                 96.9800(10)
_cell_angle_gamma                95.989(2)
_cell_volume                     3486.80(17)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    120
_cell_measurement_theta_max      67.79
_cell_measurement_theta_min      3.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.423
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.6395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1251 before and 0.0432 after correction.
The Ratio of minimum to maximum transmission is 0.8493.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43689
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.991
_diffrn_reflns_theta_min         3.249
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10439
_reflns_number_total             11698
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.032
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         11698
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0708
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1218P)²+10.6086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2069
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O18-C46
 1.42 with sigma of 0.005
 C49-C48
 1.52 with sigma of 0.005
 C47-C46
 1.52 with sigma of 0.005
 O18-H18
 0.85 with sigma of 0.01
 O19-H19
 0.85 with sigma of 0.01
 C58-C57
 1.52 with sigma of 0.005
 O22-H22
 0.85 with sigma of 0.01
 C024-C0 = C029-C024
 1.52 with sigma of 0.005
 O17-C48
 1.42 with sigma of 0.005
 O17-H17
 0.85 with sigma of 0.01
 O21-H21
 0.85 with sigma of 0.01
 C56-C55
 1.55 with sigma of 0.005
 C54-C53
 1.55 with sigma of 0.005
 O15-C55 = O15-C53
 1.42 with sigma of 0.005
 O15-H15A
 0.87 with sigma of 0.01
 O15-H15
 0.87 with sigma of 0.01
 C46-H18
 1.8821 with sigma of 0.02
 Na3-H18
 2.614804 with sigma of 0.02
 C43-H19
 1.894733 with sigma of 0.02
 Na3-H19
 2.714537 with sigma of 0.02
 Na1-H22
 3.130704 with sigma of 0.02
 C024-H22
 1.858297 with sigma of 0.02
 C48-H17
 1.881537 with sigma of 0.02
 Na3-H17
 2.51026 with sigma of 0.02
 C01P-H21
 1.8634 with sigma of 0.02
 Na1-H21
 2.798025 with sigma of 0.02
 C53-H15A
 1.900958 with sigma of 0.02
 Na2-H15A
 2.667402 with sigma of 0.02
 C55-H15
 1.896965 with sigma of 0.02
 Na2-H15
 2.988916 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C53 \\sim C55: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C0 \\sim C029: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
C54 \\sim C56: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uiso(C48) = Uiso(C46)
Uiso(C49) = Uiso(C47)
Uiso(O17) = Uiso(O18)
4. Others
 Sof(O18)=Sof(H18)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=Sof(H47A)=Sof(H47B)=
 Sof(H47C)=1-FVAR(1)
 Sof(O17)=Sof(H17)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(H49C)=FVAR(1)
 Fixed Sof: H15A(0.5) H15(0.5) C0(0.13725) H0A(0.13725) H0B(0.13725)
 H0C(0.13725) C029(0.86275) H02C(0.86275) H02D(0.86275) H02E(0.86275)
 H43C(0.75) H43D(0.75) H43A(0.25) H43B(0.25) C44(0.25) H44A(0.25) H44B(0.25)
 H44C(0.25) C45(0.75) H45A(0.75) H45B(0.75) H45C(0.75) C53(0.5) H53A(0.5)
 H53B(0.5) C54(0.5) H54A(0.5) H54B(0.5) H54C(0.5) C55(0.5) H55A(0.5) H55B(0.5)
 C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5) H57A(0.5) H57B(0.5) H57C(0.5) H57D(0.5)
 C58(0.5) H58A(0.5) H58B(0.5) H58C(0.5) C59(0.5) H59A(0.5) H59B(0.5) H59C(0.5)
 H50A(0.75) H50B(0.75) H50C(0.25) H50D(0.25) C51(0.25) H51A(0.25) H51B(0.25)
 H51C(0.25) C52(0.75) H52A(0.75) H52B(0.75) H52C(0.75)
 Fixed Uiso: C55(0.09367) C56(0.12)
5.a Riding coordinates:
 O0(H0), O13(H13A,H13B), O14(H14), O15(H15A), O15(H15), O17(H17), O21(H21),
 O16(H16A)
5.b Secondary CH2 refined with riding coordinates:
 C01P(H01A,H01B), C024(H02A,H02B), C43(H43C,H43D), C43(H43A,H43B), C46(H46A,
 H46B), C48(H48A,H48B), C53(H53A,H53B), C55(H55A,H55B), C57(H57A,H57B),
 C57(H57C,H57D), C50(H50A,H50B), C50(H50C,H50D)
5.c Me refined with riding coordinates:
 C0(H0A,H0B,H0C), C029(H02C,H02D,H02E), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C47(H47A,H47B,H47C), C49(H49A,H49B,H49C), C54(H54A,H54B,H54C), C56(H56A,
 H56B,H56C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17A), C19(H19A), C20(H20), C23(H23), C24(H24), C26(H26),
 C27(H27), C30(H30), C31(H31), C33(H33), C34(H34), C37(H37), C38(H38), C40(H40),
  C41(H41)
5.e Idealised Me refined as rotating group:
 C01W(H01C,H01D,H01E), C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C21(H21A,H21B,
 H21C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C), C42(H42A,H42B,H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ni1 Ni 0.49900(3) 0.47837(3) 0.39964(2) 0.01591(10) Uani 1 1 d . . . . .
Ni2 Ni 0.52996(3) 0.68892(3) 0.54251(3) 0.01807(10) Uani 1 1 d . . . . .
Si1 Si 0.66813(5) 0.35425(5) 0.40247(4) 0.01848(15) Uani 1 1 d . . . . .
Si2 Si 0.70044(5) 0.52385(5) 0.35961(4) 0.01936(16) Uani 1 1 d . . . . .
Si3 Si 0.72532(5) 0.73504(5) 0.48605(4) 0.02246(17) Uani 1 1 d . . . . .
Si4 Si 0.72753(5) 0.77417(5) 0.67336(4) 0.02163(17) Uani 1 1 d . . . . .
Si5 Si 0.70357(5) 0.60297(5) 0.71627(4) 0.01933(16) Uani 1 1 d . . . . .
Si6 Si 0.67016(5) 0.39534(5) 0.59257(4) 0.01831(15) Uani 1 1 d . . . . .
Na1 Na 0.83008(9) 0.57110(12) 0.55421(9) 0.0502(4) Uani 1 1 d D . . . .
Na2 Na 0.47430(7) 0.27165(7) 0.24927(7) 0.0243(3) Uani 1 1 d D . . . .
Na3 Na 0.47579(8) 0.36108(7) 0.66871(7) 0.0264(2) Uani 1 1 d D . . . .
O0 O 0.57553(12) 0.56496(12) 0.52296(11) 0.0177(4) Uani 1 1 d . . . . .
H0 H 0.6282 0.5648 0.5291 0.038(10) Uiso 1 1 d R . . . .
O1 O 0.70972(12) 0.36076(12) 0.49974(11) 0.0208(4) Uani 1 1 d . . . . .
O2 O 0.72830(12) 0.44737(13) 0.39906(11) 0.0218(4) Uani 1 1 d . . . . .
O3 O 0.74949(13) 0.62683(13) 0.44076(12) 0.0249(5) Uani 1 1 d . . . . .
O4 O 0.77230(13) 0.77391(14) 0.58990(12) 0.0277(5) Uani 1 1 d . . . . .
O5 O 0.75024(13) 0.67460(13) 0.67723(12) 0.0249(5) Uani 1 1 d . . . . .
O6 O 0.73149(12) 0.50216(13) 0.65129(12) 0.0224(4) Uani 1 1 d . . . . .
O7 O 0.55949(12) 0.35551(12) 0.38823(11) 0.0180(4) Uani 1 1 d . . . . .
O8 O 0.59200(12) 0.51318(13) 0.33101(11) 0.0203(4) Uani 1 1 d . . . . .
O9 O 0.61708(13) 0.73624(13) 0.47242(12) 0.0241(4) Uani 1 1 d . . . . .
O10 O 0.61924(13) 0.77641(13) 0.66322(12) 0.0233(4) Uani 1 1 d . . . . .
O11 O 0.59590(12) 0.59720(12) 0.71515(11) 0.0203(4) Uani 1 1 d . . . . .
O12 O 0.56144(12) 0.39568(12) 0.57740(11) 0.0183(4) Uani 1 1 d . . . . .
O13 O 0.46547(16) 0.80703(14) 0.55447(16) 0.0386(6) Uani 1 1 d . . . . .
H13A H 0.4448 0.8028 0.5036 0.058 Uiso 1 1 d R . . . .
H13B H 0.5049 0.8579 0.5825 0.058 Uiso 1 1 d R . . . .
O14 O 0.55304(17) 0.34624(16) 0.17607(14) 0.0398(6) Uani 1 1 d . . . . .
H14 H 0.5663 0.4025 0.2163 0.060 Uiso 1 1 d R . . . .
O15 O 0.4858(3) 0.1181(2) 0.15403(16) 0.1070(14) Uani 1 1 d D . . . .
H15A H 0.5048 0.0940 0.1886 0.161 Uiso 0.5 1 d DR . P A -1
H15 H 0.4811 0.0661 0.1593 0.161 Uiso 0.5 1 d DR . P B -2
O17 O 0.4154(4) 0.2337(3) 0.6944(3) 0.0878(15) Uiso 0.726(5) 1 d D . P C 1
H17 H 0.3628 0.2272 0.6636 0.132 Uiso 0.726(5) 1 d DR . P C 1
O18 O 0.4582(7) 0.2566(5) 0.7297(3) 0.0878(15) Uiso 0.274(5) 1 d D . P C 2
H18 H 0.4688(15) 0.2050(7) 0.6917(8) 0.132 Uiso 0.274(5) 1 d DR . P C 2
O19 O 0.56426(19) 0.47155(17) 0.79953(15) 0.0479(7) Uani 1 1 d D . . . .
H19 H 0.574(2) 0.5253(5) 0.7976(8) 0.072 Uiso 1 1 d DR . . . .
O21 O 0.9808(2) 0.6391(2) 0.5924(2) 0.0706(10) Uani 1 1 d D . . . .
H21 H 1.0190 0.6180 0.5574 0.106 Uiso 1 1 d DR . . . .
O22 O 0.8988(2) 0.4273(2) 0.52835(18) 0.0549(8) Uani 1 1 d D . . . .
H22 H 0.8961(17) 0.3741(8) 0.4845(8) 0.082 Uiso 1 1 d DR . . . .
C0 C 0.9810(9) 0.3534(3) 0.6315(5) 0.069(9) Uiso 0.1372 1 d D U P D 2
H0A H 1.0165 0.3852 0.6915 0.103 Uiso 0.1372 1 calc R . P D 2
H0B H 0.9267 0.3103 0.6298 0.103 Uiso 0.1372 1 calc R . P D 2
H0C H 1.0203 0.3171 0.5919 0.103 Uiso 0.1372 1 calc R . P D 2
C1 C 0.70330(19) 0.2447(2) 0.32433(18) 0.0255(7) Uani 1 1 d . . . . .
C01P C 1.0199(3) 0.7320(3) 0.6531(3) 0.0549(11) Uani 1 1 d D . . . .
H01A H 0.9881 0.7778 0.6384 0.066 Uiso 1 1 calc R . . . .
H01B H 1.0864 0.7447 0.6500 0.066 Uiso 1 1 calc R . . . .
C01W C 1.0107(3) 0.7450(4) 0.7436(3) 0.0669(13) Uani 1 1 d . . . . .
H01C H 0.9463 0.7222 0.7443 0.100 Uiso 1 1 calc GR . . . .
H01D H 1.0277 0.8124 0.7839 0.100 Uiso 1 1 calc GR . . . .
H01E H 1.0519 0.7088 0.7624 0.100 Uiso 1 1 calc GR . . . .
C2 C 0.7174(2) 0.1708(2) 0.3480(2) 0.0348(8) Uani 1 1 d . . . . .
H2 H 0.7082 0.1769 0.4045 0.042 Uiso 1 1 calc R . . . .
C3 C 0.7446(3) 0.0881(2) 0.2913(3) 0.0475(10) Uani 1 1 d . . . . .
H3 H 0.7540 0.0396 0.3100 0.057 Uiso 1 1 calc R . . . .
C4 C 0.7580(3) 0.0762(3) 0.2091(3) 0.0501(10) Uani 1 1 d . . . . .
C5 C 0.7439(3) 0.1488(3) 0.1840(2) 0.0502(10) Uani 1 1 d . . . . .
H5 H 0.7532 0.1419 0.1273 0.060 Uiso 1 1 calc R . . . .
C6 C 0.7165(3) 0.2312(2) 0.2399(2) 0.0392(8) Uani 1 1 d . . . . .
H6 H 0.7065 0.2792 0.2204 0.047 Uiso 1 1 calc R . . . .
C7 C 0.7897(4) -0.0121(3) 0.1483(4) 0.0808(16) Uani 1 1 d . . . . .
H7A H 0.8099 -0.0480 0.1812 0.121 Uiso 1 1 calc GR . . . .
H7B H 0.8415 0.0060 0.1239 0.121 Uiso 1 1 calc GR . . . .
H7C H 0.7382 -0.0515 0.1005 0.121 Uiso 1 1 calc GR . . . .
C8 C 0.76039(19) 0.5076(2) 0.26475(17) 0.0250(6) Uani 1 1 d . . . . .
C9 C 0.8312(2) 0.4542(2) 0.2446(2) 0.0340(7) Uani 1 1 d . . . . .
H9 H 0.8522 0.4253 0.2815 0.041 Uiso 1 1 calc R . . . .
C10 C 0.8716(2) 0.4423(3) 0.1720(2) 0.0476(9) Uani 1 1 d . . . . .
H10 H 0.9198 0.4054 0.1601 0.057 Uiso 1 1 calc R . . . .
C11 C 0.8428(3) 0.4835(3) 0.1162(2) 0.0484(9) Uani 1 1 d . . . . .
C12 C 0.7730(3) 0.5370(3) 0.1360(2) 0.0434(8) Uani 1 1 d . . . . .
H12 H 0.7527 0.5664 0.0993 0.052 Uiso 1 1 calc R . . . .
C13 C 0.7321(2) 0.5486(2) 0.20834(19) 0.0348(7) Uani 1 1 d . . . . .
H13 H 0.6838 0.5853 0.2199 0.042 Uiso 1 1 calc R . . . .
C14 C 0.8858(4) 0.4694(4) 0.0360(3) 0.0841(12) Uani 1 1 d . . . . .
H14A H 0.8574 0.5041 0.0055 0.126 Uiso 1 1 calc GR . . . .
H14B H 0.8753 0.4016 -0.0035 0.126 Uiso 1 1 calc GR . . . .
H14C H 0.9527 0.4933 0.0542 0.126 Uiso 1 1 calc GR . . . .
C15 C 0.7915(2) 0.8130(2) 0.44573(18) 0.0284(7) Uani 1 1 d . . . . .
C16 C 0.8453(2) 0.7822(2) 0.3817(2) 0.0411(9) Uani 1 1 d . . . . .
H16 H 0.8475 0.7164 0.3531 0.049 Uiso 1 1 calc R . . . .
C17 C 0.8965(3) 0.8448(3) 0.3577(2) 0.0468(9) Uani 1 1 d . . . . .
H17A H 0.9322 0.8202 0.3130 0.056 Uiso 1 1 calc R . . . .
C18 C 0.8972(3) 0.9403(3) 0.3961(2) 0.0474(9) Uani 1 1 d . . . . .
C19 C 0.8404(4) 0.9725(3) 0.4586(3) 0.0815(14) Uani 1 1 d . . . . .
H19A H 0.8360 1.0380 0.4847 0.098 Uiso 1 1 calc R . . . .
C20 C 0.7908(4) 0.9108(3) 0.4827(3) 0.0697(12) Uani 1 1 d . . . . .
H20 H 0.7541 0.9356 0.5267 0.084 Uiso 1 1 calc R . . . .
C21 C 0.9554(3) 1.0085(3) 0.3720(3) 0.0683(12) Uani 1 1 d . . . . .
H21A H 1.0209 1.0155 0.3969 0.102 Uiso 1 1 calc GR . . . .
H21B H 0.9353 1.0704 0.3956 0.102 Uiso 1 1 calc GR . . . .
H21C H 0.9478 0.9838 0.3079 0.102 Uiso 1 1 calc GR . . . .
C22 C 0.7954(2) 0.87726(19) 0.77189(18) 0.0272(7) Uani 1 1 d . . . . .
C23 C 0.8774(2) 0.9275(2) 0.7701(2) 0.0322(7) Uani 1 1 d . . . . .
H23 H 0.9000 0.9089 0.7164 0.039 Uiso 1 1 calc R . . . .
C024 C 0.9492(3) 0.4270(2) 0.6026(3) 0.0789(17) Uani 1 1 d D . . . .
H02A H 0.9204 0.4610 0.6539 0.095 Uiso 1 1 calc R . . D 1
H02B H 1.0131 0.4615 0.6134 0.095 Uiso 1 1 calc R . . D 1
C24 C 0.9278(3) 1.0038(2) 0.8438(2) 0.0410(9) Uani 1 1 d . . . . .
H24 H 0.9834 1.0365 0.8390 0.049 Uiso 1 1 calc R . . . .
C25 C 0.8997(3) 1.0332(3) 0.9226(2) 0.0548(11) Uani 1 1 d . . . . .
C26 C 0.8144(4) 0.9861(4) 0.9260(3) 0.0807(17) Uani 1 1 d . . . . .
H26 H 0.7905 1.0075 0.9791 0.097 Uiso 1 1 calc R . . . .
C27 C 0.7654(3) 0.9091(3) 0.8527(3) 0.0696(14) Uani 1 1 d . . . . .
H27 H 0.7094 0.8767 0.8572 0.084 Uiso 1 1 calc R . . . .
C28 C 0.9543(5) 1.1171(4) 1.0035(3) 0.0871(19) Uani 1 1 d . . . . .
H28A H 1.0185 1.1288 0.9955 0.131 Uiso 1 1 calc GR . . . .
H28B H 0.9538 1.1034 1.0550 0.131 Uiso 1 1 calc GR . . . .
H28C H 0.9260 1.1736 1.0123 0.131 Uiso 1 1 calc GR . . . .
C29 C 0.7664(2) 0.6415(2) 0.83121(18) 0.0267(7) Uani 1 1 d . . . . .
C029 C 0.9537(5) 0.3272(2) 0.5937(4) 0.0812(18) Uiso 0.8628 1 d D U P D 1
H02C H 0.9899 0.3301 0.6475 0.122 Uiso 0.8628 1 calc R . P D 1
H02D H 0.8907 0.2932 0.5841 0.122 Uiso 0.8628 1 calc R . P D 1
H02E H 0.9833 0.2937 0.5436 0.122 Uiso 0.8628 1 calc R . P D 1
C30 C 0.8551(2) 0.6249(2) 0.8521(2) 0.0350(8) Uani 1 1 d . . . . .
H30 H 0.8869 0.5919 0.8063 0.042 Uiso 1 1 calc R . . . .
C31 C 0.8978(2) 0.6558(3) 0.9386(2) 0.0440(9) Uani 1 1 d . . . . .
H31 H 0.9583 0.6431 0.9510 0.053 Uiso 1 1 calc R . . . .
C32 C 0.8544(3) 0.7048(3) 1.0075(2) 0.0436(9) Uani 1 1 d . . . . .
C33 C 0.7671(3) 0.7231(3) 0.9878(2) 0.0473(10) Uani 1 1 d . . . . .
H33 H 0.7365 0.7576 1.0341 0.057 Uiso 1 1 calc R . . . .
C34 C 0.7232(3) 0.6919(3) 0.9014(2) 0.0403(9) Uani 1 1 d . . . . .
H34 H 0.6628 0.7049 0.8895 0.048 Uiso 1 1 calc R . . . .
C35 C 0.9022(3) 0.7392(3) 1.1023(2) 0.0623(13) Uani 1 1 d . . . . .
H35A H 0.9403 0.8018 1.1215 0.093 Uiso 1 1 calc GR . . . .
H35B H 0.9418 0.6942 1.1068 0.093 Uiso 1 1 calc GR . . . .
H35C H 0.8553 0.7439 1.1396 0.093 Uiso 1 1 calc GR . . . .
C36 C 0.7124(2) 0.3212(2) 0.64740(18) 0.0274(6) Uani 1 1 d . . . . .
C37 C 0.7689(3) 0.3632(2) 0.7294(2) 0.0488(10) Uani 1 1 d . . . . .
H37 H 0.7794 0.4303 0.7604 0.059 Uiso 1 1 calc R . . . .
C38 C 0.8109(4) 0.3103(3) 0.7682(3) 0.0637(13) Uani 1 1 d . . . . .
H38 H 0.8480 0.3419 0.8251 0.076 Uiso 1 1 calc R . . . .
C39 C 0.7991(3) 0.2124(3) 0.7246(3) 0.0544(10) Uani 1 1 d . . . . .
C40 C 0.7445(3) 0.1701(3) 0.6431(3) 0.0594(12) Uani 1 1 d . . . . .
H40 H 0.7356 0.1030 0.6119 0.071 Uiso 1 1 calc R . . . .
C41 C 0.7016(3) 0.2224(2) 0.6044(2) 0.0485(10) Uani 1 1 d . . . . .
H41 H 0.6642 0.1903 0.5476 0.058 Uiso 1 1 calc R . . . .
C42 C 0.8465(4) 0.1549(3) 0.7647(4) 0.0817(15) Uani 1 1 d . . . . .
H42A H 0.8180 0.0879 0.7329 0.123 Uiso 1 1 calc GR . . . .
H42B H 0.8399 0.1775 0.8265 0.123 Uiso 1 1 calc GR . . . .
H42C H 0.9126 0.1619 0.7609 0.123 Uiso 1 1 calc GR . . . .
C43 C 0.6174(3) 0.4789(3) 0.8794(3) 0.0598(11) Uiso 1 1 d D . . . .
H43C H 0.5997 0.5296 0.9301 0.072 Uiso 0.75 1 calc R . P E -1
H43D H 0.6842 0.4964 0.8802 0.072 Uiso 0.75 1 calc R . P E -1
H43A H 0.6762 0.5233 0.8933 0.072 Uiso 0.25 1 calc R . P F -2
H43B H 0.6333 0.4159 0.8698 0.072 Uiso 0.25 1 calc R . P F -2
C44 C 0.5694(15) 0.5123(14) 0.9564(13) 0.070(5) Uiso 0.25 1 d . . P G -2
H44A H 0.6100 0.5155 1.0082 0.105 Uiso 0.25 1 calc R . P G -2
H44B H 0.5548 0.5755 0.9676 0.105 Uiso 0.25 1 calc R . P G -2
H44C H 0.5119 0.4679 0.9441 0.105 Uiso 0.25 1 calc R . P G -2
C45 C 0.6017(6) 0.3891(6) 0.8873(5) 0.087(2) Uiso 0.75 1 d . . P G -1
H45A H 0.6386 0.3957 0.9423 0.130 Uiso 0.75 1 calc R . P G -1
H45B H 0.5357 0.3723 0.8874 0.130 Uiso 0.75 1 calc R . P G -1
H45C H 0.6201 0.3391 0.8375 0.130 Uiso 0.75 1 calc R . P G -1
C46 C 0.4313(5) 0.2438(6) 0.8024(2) 0.098(3) Uiso 0.274(5) 1 d D . P C 2
H46A H 0.4856 0.2223 0.8246 0.117 Uiso 0.274(5) 1 calc R . P C 2
H46B H 0.3825 0.1867 0.7742 0.117 Uiso 0.274(5) 1 calc R . P C 2
C47 C 0.3976(7) 0.3030(11) 0.8857(4) 0.152(5) Uiso 0.274(5) 1 d D . P C 2
H47A H 0.3867 0.2652 0.9188 0.228 Uiso 0.274(5) 1 calc R . P C 2
H47B H 0.4447 0.3592 0.9218 0.228 Uiso 0.274(5) 1 calc R . P C 2
H47C H 0.3397 0.3230 0.8704 0.228 Uiso 0.274(5) 1 calc R . P C 2
C48 C 0.4098(4) 0.1715(3) 0.7365(3) 0.098(3) Uiso 0.726(5) 1 d D . P C 1
H48A H 0.4725 0.1694 0.7637 0.117 Uiso 0.726(5) 1 calc R . P C 1
H48B H 0.3807 0.1065 0.6937 0.117 Uiso 0.726(5) 1 calc R . P C 1
C49 C 0.3511(4) 0.2114(9) 0.8060(4) 0.152(5) Uiso 0.726(5) 1 d D . P C 1
H49A H 0.3449 0.1710 0.8373 0.228 Uiso 0.726(5) 1 calc R . P C 1
H49B H 0.3808 0.2758 0.8476 0.228 Uiso 0.726(5) 1 calc R . P C 1
H49C H 0.2894 0.2132 0.7780 0.228 Uiso 0.726(5) 1 calc R . P C 1
C53 C 0.4713(8) 0.0483(4) 0.0655(2) 0.103(4) Uiso 0.5 1 d D U P H -1
H53A H 0.4256 -0.0067 0.0583 0.124 Uiso 0.5 1 calc R . P H -1
H53B H 0.5304 0.0256 0.0522 0.124 Uiso 0.5 1 calc R . P H -1
C54 C 0.4355(8) 0.0884(4) -0.0004(3) 0.114(5) Uiso 0.5 1 d D U P H -1
H54A H 0.4263 0.0387 -0.0604 0.171 Uiso 0.5 1 calc R . P H -1
H54B H 0.3764 0.1098 0.0119 0.171 Uiso 0.5 1 calc R . P H -1
H54C H 0.4811 0.1420 0.0058 0.171 Uiso 0.5 1 calc R . P H -1
C55 C 0.5064(6) 0.0997(3) 0.0693(2) 0.094 Uiso 0.5 1 d D U P H -2
H55A H 0.4537 0.0548 0.0247 0.112 Uiso 0.5 1 calc R . P H -2
H55B H 0.5615 0.0679 0.0622 0.112 Uiso 0.5 1 calc R . P H -2
C56 C 0.5256(11) 0.1882(3) 0.0499(4) 0.120 Uiso 0.5 1 d D U P H -2
H56A H 0.5390 0.1684 -0.0097 0.180 Uiso 0.5 1 calc R . P H -2
H56B H 0.4709 0.2194 0.0548 0.180 Uiso 0.5 1 calc R . P H -2
H56C H 0.5790 0.2325 0.0924 0.180 Uiso 0.5 1 calc R . P H -2
C57 C 0.5672(3) 0.3447(3) 0.0974(3) 0.0742(14) Uiso 1 1 d D . . . .
H57A H 0.5828 0.4118 0.1072 0.089 Uiso 0.5 1 calc R . P I 1
H57B H 0.5063 0.3192 0.0575 0.089 Uiso 0.5 1 calc R . P I 1
H57C H 0.6339 0.3661 0.1010 0.089 Uiso 0.5 1 calc R . P J 2
H57D H 0.5317 0.3891 0.0841 0.089 Uiso 0.5 1 calc R . P J 2
C58 C 0.6367(4) 0.2934(6) 0.0462(5) 0.083(3) Uiso 0.5 1 d D . P K 1
H58A H 0.6344 0.3023 -0.0080 0.125 Uiso 0.5 1 calc R . P K 1
H58B H 0.6992 0.3189 0.0817 0.125 Uiso 0.5 1 calc R . P K 1
H58C H 0.6219 0.2255 0.0315 0.125 Uiso 0.5 1 calc R . P K 1
C59 C 0.5373(8) 0.2467(7) 0.0249(7) 0.071(3) Uiso 0.5 1 d . . P H 2
H59A H 0.5481 0.2474 -0.0308 0.106 Uiso 0.5 1 calc R . P H 2
H59B H 0.5731 0.2029 0.0375 0.106 Uiso 0.5 1 calc R . P H 2
H59C H 0.4711 0.2258 0.0207 0.106 Uiso 0.5 1 calc R . P H 2
O16 O 0.4467(2) 0.0660(2) 0.2830(2) 0.0624(9) Uani 1 1 d . . . . .
H16A H 0.4141 0.1086 0.2858 0.094 Uiso 1 1 d R . . . .
C50 C 0.3871(4) -0.0202(3) 0.2685(4) 0.0793(17) Uani 1 1 d . . . . .
H50A H 0.3251 -0.0061 0.2812 0.095 Uiso 0.75 1 calc R . P L -2
H50B H 0.4135 -0.0464 0.3088 0.095 Uiso 0.75 1 calc R . P L -2
H50C H 0.3689 -0.0124 0.3251 0.095 Uiso 0.25 1 calc R . P M -1
H50D H 0.3298 -0.0270 0.2277 0.095 Uiso 0.25 1 calc R . P M -1
C51 C 0.4204(19) -0.1003(18) 0.2368(17) 0.093(7) Uiso 0.25 1 d . . P N -1
H51A H 0.3733 -0.1531 0.2300 0.140 Uiso 0.25 1 calc R . P N -1
H51B H 0.4366 -0.1110 0.1794 0.140 Uiso 0.25 1 calc R . P N -1
H51C H 0.4759 -0.0963 0.2772 0.140 Uiso 0.25 1 calc R . P N -1
C52 C 0.3779(6) -0.0900(6) 0.1780(5) 0.089(2) Uiso 0.75 1 d . . P N -2
H52A H 0.3373 -0.1481 0.1692 0.134 Uiso 0.75 1 calc R . P N -2
H52B H 0.3510 -0.0643 0.1382 0.134 Uiso 0.75 1 calc R . P N -2
H52C H 0.4392 -0.1045 0.1657 0.134 Uiso 0.75 1 calc R . P N -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
Ni1 Na2 3.1497(10) . ?
Ni1 Na3 3.1693(12) 2_666 ?
Ni1 O0 2.0690(16) . ?
Ni1 O0 2.0726(19) 2_666 ?
Ni1 O7 2.1492(19) . ?
Ni1 O8 2.0656(19) . ?
Ni1 O11 2.0641(17) 2_666 ?
Ni1 O12 2.1566(19) 2_666 ?
Ni2 Na2 3.3338(11) 2_666 ?
Ni2 Na3 3.3248(11) 2_666 ?
Ni2 O0 2.0303(19) . ?
Ni2 O7 2.1068(19) 2_666 ?
Ni2 O9 2.118(2) . ?
Ni2 O10 2.1171(17) . ?
Ni2 O12 2.1144(16) 2_666 ?
Ni2 O13 2.113(2) . ?
Si1 Na2 3.3555(12) . ?
Si1 O1 1.644(2) . ?
Si1 O2 1.649(2) . ?
Si1 O7 1.5921(19) . ?
Si1 C1 1.862(3) . ?
Si2 Na1 3.3542(16) . ?
Si2 Na3 3.4022(14) 2_666 ?
Si2 O2 1.652(2) . ?
Si2 O3 1.6507(18) . ?
Si2 O8 1.5823(19) . ?
Si2 C8 1.867(3) . ?
Si3 Na3 3.4481(12) 2_666 ?
Si3 O3 1.649(2) . ?
Si3 O4 1.640(2) . ?
Si3 O9 1.586(2) . ?
Si3 C15 1.868(3) . ?
Si4 Na2 3.5111(13) 2_666 ?
Si4 O4 1.629(2) . ?
Si4 O5 1.651(2) . ?
Si4 O10 1.589(2) . ?
Si4 C22 1.860(3) . ?
Si5 Na1 3.4025(16) . ?
Si5 Na2 3.4002(13) 2_666 ?
Si5 O5 1.647(2) . ?
Si5 O6 1.6442(19) . ?
Si5 O11 1.5762(19) . ?
Si5 C29 1.871(3) . ?
Si6 Na3 3.3585(13) . ?
Si6 O1 1.6437(19) . ?
Si6 O6 1.6477(18) . ?
Si6 O12 1.5914(19) . ?
Si6 C36 1.864(3) . ?
Na1 O2 2.685(2) . ?
Na1 O3 2.622(3) . ?
Na1 O5 2.569(2) . ?
Na1 O6 2.768(3) . ?
Na1 O21 2.253(3) . ?
Na1 O22 2.460(4) . ?
Na2 Ni2 3.3337(11) 2_666 ?
Na2 Si4 3.5111(13) 2_666 ?
Na2 Si5 3.4002(13) 2_666 ?
Na2 O7 2.2951(18) . ?
Na2 O10 2.417(2) 2_666 ?
Na2 O11 2.287(2) 2_666 ?
Na2 O14 2.341(3) . ?
Na2 H14 2.6198 . ?
Na2 O15 2.325(3) . ?
Na2 H15A 2.6512 . ?
Na3 Ni1 3.1694(12) 2_666 ?
Na3 Ni2 3.3248(11) 2_666 ?
Na3 Si2 3.4022(14) 2_666 ?
Na3 Si3 3.4481(12) 2_666 ?
Na3 O8 2.295(2) 2_666 ?
Na3 O9 2.392(2) 2_666 ?
Na3 O12 2.299(2) . ?
Na3 O17 2.319(4) . ?
Na3 H17 2.4994 . ?
Na3 O18 2.269(7) . ?
Na3 H18 2.616(12) . ?
Na3 O19 2.305(2) . ?
O0 Ni1 2.0726(19) 2_666 ?
O0 H0 0.7707 . ?
O7 Ni2 2.1068(19) 2_666 ?
O8 Na3 2.295(2) 2_666 ?
O9 Na3 2.392(2) 2_666 ?
O10 Na2 2.417(2) 2_666 ?
O11 Ni1 2.0641(17) 2_666 ?
O11 Na2 2.287(2) 2_666 ?
O12 Ni1 2.1567(19) 2_666 ?
O12 Ni2 2.1143(16) 2_666 ?
O13 H13A 0.8520 . ?
O13 H13B 0.8519 . ?
O14 H14 0.8498 . ?
O14 C57 1.364(6) . ?
O15 H15A 0.8500 . ?
O15 H15 0.8500 . ?
O15 C53 1.426(4) . ?
O15 C55 1.422(4) . ?
O17 H17 0.8522 . ?
O17 C48 1.420(4) . ?
O18 H18 0.848(8) . ?
O18 C46 1.419(5) . ?
O19 H19 0.852(8) . ?
O19 C43 1.432(5) . ?
O21 H21 0.8586 . ?
O21 C01P 1.404(5) . ?
O22 H22 0.855(8) . ?
O22 C024 1.382(5) . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C0 C024 1.516(5) . ?
C1 C2 1.395(5) . ?
C1 C6 1.399(5) . ?
C01P H01A 0.9900 . ?
C01P H01B 0.9900 . ?
C01P C01W 1.488(7) . ?
C01W H01C 0.9800 . ?
C01W H01D 0.9800 . ?
C01W H01E 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.395(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.368(6) . ?
C4 C5 1.391(6) . ?
C4 C7 1.510(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(5) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.391(4) . ?
C8 C13 1.397(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(6) . ?
C11 C12 1.379(5) . ?
C11 C14 1.512(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(5) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.379(5) . ?
C15 C20 1.400(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(5) . ?
C17 H17A 0.9500 . ?
C17 C18 1.363(5) . ?
C18 C19 1.395(6) . ?
C18 C21 1.512(6) . ?
C19 H19A 0.9500 . ?
C19 C20 1.370(7) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.381(5) . ?
C22 C27 1.398(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(4) . ?
C024 H02A 0.9900 . ?
C024 H02B 0.9900 . ?
C024 C029 1.516(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.357(6) . ?
C25 C26 1.408(7) . ?
C25 C28 1.516(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(6) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.390(5) . ?
C29 C34 1.402(4) . ?
C029 H02C 0.9800 . ?
C029 H02D 0.9800 . ?
C029 H02E 0.9800 . ?
C30 H30 0.9500 . ?
C30 C31 1.382(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(5) . ?
C32 C33 1.376(6) . ?
C32 C35 1.519(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(5) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.385(4) . ?
C36 C41 1.397(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.394(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(6) . ?
C39 C40 1.367(6) . ?
C39 C42 1.506(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(6) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43C 0.9900 . ?
C43 H43D 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.49(2) . ?
C43 C45 1.462(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 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.516(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.512(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.552(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.552(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C59 1.160(13) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 H57C 0.9900 . ?
C57 H57D 0.9900 . ?
C57 C58 1.506(4) . ?
C57 C59 1.500(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O16 H16A 0.8501 . ?
O16 C50 1.443(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50C 0.9900 . ?
C50 H50D 0.9900 . ?
C50 C51 1.32(3) . ?
C50 C52 1.455(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
Na2 Ni1 Na3 113.27(3) . 2_666 ?
O0 Ni1 Na2 141.46(6) . . ?
O0 Ni1 Na2 93.58(5) 2_666 . ?
O0 Ni1 Na3 142.00(6) 2_666 2_666 ?
O0 Ni1 Na3 93.25(6) . 2_666 ?
O0 Ni1 O0 79.66(7) . 2_666 ?
O0 Ni1 O7 94.74(7) . . ?
O0 Ni1 O7 80.79(7) 2_666 . ?
O0 Ni1 O12 95.53(7) 2_666 2_666 ?
O0 Ni1 O12 81.48(7) . 2_666 ?
O7 Ni1 Na2 46.78(5) . . ?
O7 Ni1 Na3 137.20(6) . 2_666 ?
O7 Ni1 O12 175.18(7) . 2_666 ?
O8 Ni1 Na2 84.75(5) . . ?
O8 Ni1 Na3 46.30(6) . 2_666 ?
O8 Ni1 O0 170.10(8) . 2_666 ?
O8 Ni1 O0 95.57(7) . . ?
O8 Ni1 O7 91.05(7) . . ?
O8 Ni1 O12 92.30(7) . 2_666 ?
O11 Ni1 Na2 46.49(6) 2_666 . ?
O11 Ni1 Na3 85.70(6) 2_666 2_666 ?
O11 Ni1 O0 95.22(7) 2_666 2_666 ?
O11 Ni1 O0 170.28(7) 2_666 . ?
O11 Ni1 O7 92.56(7) 2_666 . ?
O11 Ni1 O8 90.70(7) 2_666 . ?
O11 Ni1 O12 90.87(7) 2_666 2_666 ?
O12 Ni1 Na2 137.07(5) 2_666 . ?
O12 Ni1 Na3 46.49(5) 2_666 2_666 ?
Na3 Ni2 Na2 176.65(3) 2_666 2_666 ?
O0 Ni2 Na2 89.13(5) . 2_666 ?
O0 Ni2 Na3 89.55(5) . 2_666 ?
O0 Ni2 O7 82.80(7) . 2_666 ?
O0 Ni2 O9 98.79(8) . . ?
O0 Ni2 O10 98.02(7) . . ?
O0 Ni2 O12 83.42(7) . 2_666 ?
O0 Ni2 O13 172.56(8) . . ?
O7 Ni2 Na2 42.93(5) 2_666 2_666 ?
O7 Ni2 Na3 133.81(5) 2_666 2_666 ?
O7 Ni2 O9 178.28(8) 2_666 . ?
O7 Ni2 O10 89.20(7) 2_666 . ?
O7 Ni2 O12 90.57(7) 2_666 2_666 ?
O7 Ni2 O13 93.38(9) 2_666 . ?
O9 Ni2 Na2 137.50(5) . 2_666 ?
O9 Ni2 Na3 45.79(5) . 2_666 ?
O10 Ni2 Na2 46.29(6) . 2_666 ?
O10 Ni2 Na3 136.99(6) . 2_666 ?
O10 Ni2 O9 91.21(7) . . ?
O12 Ni2 Na2 133.50(6) 2_666 2_666 ?
O12 Ni2 Na3 43.25(5) 2_666 2_666 ?
O12 Ni2 O9 88.98(7) 2_666 . ?
O12 Ni2 O10 178.49(8) 2_666 . ?
O13 Ni2 Na2 92.41(7) . 2_666 ?
O13 Ni2 Na3 88.52(7) . 2_666 ?
O13 Ni2 O9 84.97(9) . . ?
O13 Ni2 O10 88.27(8) . . ?
O13 Ni2 O12 90.26(8) . 2_666 ?
O1 Si1 Na2 141.29(8) . . ?
O1 Si1 O2 103.85(9) . . ?
O1 Si1 C1 103.98(12) . . ?
O2 Si1 Na2 110.60(7) . . ?
O2 Si1 C1 108.83(12) . . ?
O7 Si1 Na2 37.06(6) . . ?
O7 Si1 O1 113.03(10) . . ?
O7 Si1 O2 111.83(10) . . ?
O7 Si1 C1 114.51(11) . . ?
C1 Si1 Na2 81.39(9) . . ?
Na1 Si2 Na3 124.56(4) . 2_666 ?
O2 Si2 Na1 52.34(7) . . ?
O2 Si2 Na3 141.91(7) . 2_666 ?
O2 Si2 C8 108.67(12) . . ?
O3 Si2 Na1 50.13(8) . . ?
O3 Si2 Na3 85.40(8) . 2_666 ?
O3 Si2 O2 102.44(10) . . ?
O3 Si2 C8 107.46(11) . . ?
O8 Si2 Na1 131.14(8) . . ?
O8 Si2 Na3 35.06(7) . 2_666 ?
O8 Si2 O2 112.67(10) . . ?
O8 Si2 O3 114.63(10) . . ?
O8 Si2 C8 110.51(11) . . ?
C8 Si2 Na1 118.34(9) . . ?
C8 Si2 Na3 104.09(10) . 2_666 ?
O3 Si3 Na3 83.90(7) . 2_666 ?
O3 Si3 C15 109.61(12) . . ?
O4 Si3 Na3 146.28(8) . 2_666 ?
O4 Si3 O3 103.85(11) . . ?
O4 Si3 C15 104.88(12) . . ?
O9 Si3 Na3 37.43(7) . 2_666 ?
O9 Si3 O3 112.38(10) . . ?
O9 Si3 O4 112.47(11) . . ?
O9 Si3 C15 113.02(13) . . ?
C15 Si3 Na3 103.07(9) . 2_666 ?
O4 Si4 Na2 146.75(8) . 2_666 ?
O4 Si4 O5 102.84(11) . . ?
O4 Si4 C22 106.34(12) . . ?
O5 Si4 Na2 84.40(8) . 2_666 ?
O5 Si4 C22 109.53(12) . . ?
O10 Si4 Na2 36.13(8) . 2_666 ?
O10 Si4 O4 113.98(11) . . ?
O10 Si4 O5 111.21(11) . . ?
O10 Si4 C22 112.39(12) . . ?
C22 Si4 Na2 101.41(10) . 2_666 ?
Na2 Si5 Na1 125.29(4) 2_666 . ?
O5 Si5 Na1 46.68(7) . . ?
O5 Si5 Na2 88.20(8) . 2_666 ?
O5 Si5 C29 107.72(12) . . ?
O6 Si5 Na1 53.73(8) . . ?
O6 Si5 Na2 142.86(7) . 2_666 ?
O6 Si5 O5 100.38(10) . . ?
O6 Si5 C29 109.85(12) . . ?
O11 Si5 Na1 131.46(8) . . ?
O11 Si5 Na2 34.66(7) . 2_666 ?
O11 Si5 O5 115.75(11) . . ?
O11 Si5 O6 112.92(9) . . ?
O11 Si5 C29 109.75(12) . . ?
C29 Si5 Na1 118.67(10) . . ?
C29 Si5 Na2 101.49(10) . 2_666 ?
O1 Si6 Na3 140.02(7) . . ?
O1 Si6 O6 102.92(10) . . ?
O1 Si6 C36 106.03(12) . . ?
O6 Si6 Na3 112.33(7) . . ?
O6 Si6 C36 104.87(11) . . ?
O12 Si6 Na3 37.08(7) . . ?
O12 Si6 O1 111.60(9) . . ?
O12 Si6 O6 112.91(10) . . ?
O12 Si6 C36 117.24(12) . . ?
C36 Si6 Na3 83.05(10) . . ?
Si2 Na1 Si5 113.33(4) . . ?
O2 Na1 Si2 29.14(5) . . ?
O2 Na1 Si5 109.77(6) . . ?
O2 Na1 O6 94.18(7) . . ?
O3 Na1 Si2 28.89(4) . . ?
O3 Na1 Si5 109.75(6) . . ?
O3 Na1 O2 58.02(6) . . ?
O3 Na1 O6 122.47(8) . . ?
O5 Na1 Si2 108.85(7) . . ?
O5 Na1 Si5 27.81(5) . . ?
O5 Na1 O2 120.15(8) . . ?
O5 Na1 O3 92.88(8) . . ?
O5 Na1 O6 56.41(7) . . ?
O6 Na1 Si2 110.96(6) . . ?
O6 Na1 Si5 28.62(4) . . ?
O21 Na1 Si2 123.03(11) . . ?
O21 Na1 Si5 118.41(9) . . ?
O21 Na1 O2 131.43(11) . . ?
O21 Na1 O3 107.85(13) . . ?
O21 Na1 O5 105.83(10) . . ?
O21 Na1 O6 125.81(12) . . ?
O21 Na1 O22 81.71(12) . . ?
O22 Na1 Si2 104.22(8) . . ?
O22 Na1 Si5 107.69(9) . . ?
O22 Na1 O2 78.28(8) . . ?
O22 Na1 O3 129.59(9) . . ?
O22 Na1 O5 133.11(11) . . ?
O22 Na1 O6 81.26(10) . . ?
Ni1 Na2 Ni2 58.08(2) . 2_666 ?
Ni1 Na2 Si1 61.29(2) . . ?
Ni1 Na2 Si4 85.58(3) . 2_666 ?
Ni1 Na2 Si5 58.00(2) . 2_666 ?
Ni1 Na2 H14 65.9 . . ?
Ni1 Na2 H15A 151.8 . . ?
Ni2 Na2 Si1 58.23(2) 2_666 . ?
Ni2 Na2 Si4 56.09(2) 2_666 2_666 ?
Ni2 Na2 Si5 80.91(3) 2_666 2_666 ?
Ni2 Na2 H14 119.0 2_666 . ?
Ni2 Na2 H15A 99.0 2_666 . ?
Si1 Na2 Si4 114.30(3) . 2_666 ?
Si1 Na2 Si5 118.28(3) . 2_666 ?
Si1 Na2 H14 75.6 . . ?
Si1 Na2 H15A 93.4 . . ?
Si4 Na2 H14 141.1 2_666 . ?
Si4 Na2 H15A 94.8 2_666 . ?
Si5 Na2 Si4 52.21(2) 2_666 2_666 ?
Si5 Na2 H14 89.3 2_666 . ?
Si5 Na2 H15A 140.5 2_666 . ?
O7 Na2 Ni1 43.03(5) . . ?
O7 Na2 Ni2 38.70(5) . 2_666 ?
O7 Na2 Si1 24.71(5) . . ?
O7 Na2 Si4 93.19(6) . 2_666 ?
O7 Na2 Si5 95.59(6) . 2_666 ?
O7 Na2 O10 77.96(7) . 2_666 ?
O7 Na2 O14 98.99(8) . . ?
O7 Na2 H14 83.7 . . ?
O7 Na2 O15 125.44(12) . . ?
O7 Na2 H15A 108.9 . . ?
O10 Na2 Ni1 86.00(5) 2_666 . ?
O10 Na2 Ni2 39.29(4) 2_666 2_666 ?
O10 Na2 Si1 95.06(6) 2_666 . ?
O10 Na2 Si4 22.81(5) 2_666 2_666 ?
O10 Na2 Si5 71.22(6) 2_666 2_666 ?
O10 Na2 H14 151.5 2_666 . ?
O10 Na2 H15A 83.9 2_666 . ?
O11 Na2 Ni1 40.89(4) 2_666 . ?
O11 Na2 Ni2 83.22(5) 2_666 2_666 ?
O11 Na2 Si1 101.78(5) 2_666 . ?
O11 Na2 Si4 72.45(6) 2_666 2_666 ?
O11 Na2 Si5 23.07(5) 2_666 2_666 ?
O11 Na2 O7 83.32(7) 2_666 . ?
O11 Na2 O10 87.63(8) 2_666 2_666 ?
O11 Na2 O14 81.10(9) 2_666 . ?
O11 Na2 H14 68.6 2_666 . ?
O11 Na2 O15 151.08(12) 2_666 . ?
O11 Na2 H15A 163.2 2_666 . ?
O14 Na2 Ni1 84.42(6) . . ?
O14 Na2 Ni2 136.42(6) . 2_666 ?
O14 Na2 Si1 85.73(6) . . ?
O14 Na2 Si4 149.32(8) . 2_666 ?
O14 Na2 Si5 98.38(7) . 2_666 ?
O14 Na2 O10 168.61(9) . 2_666 ?
O14 Na2 H14 18.7 . . ?
O14 Na2 H15A 107.4 . . ?
H14 Na2 H15A 123.0 . . ?
O15 Na2 Ni1 167.91(12) . . ?
O15 Na2 Ni2 116.46(9) . 2_666 ?
O15 Na2 Si1 106.63(12) . . ?
O15 Na2 Si4 100.10(11) . 2_666 ?
O15 Na2 Si5 133.67(12) . 2_666 ?
O15 Na2 O10 95.11(10) . 2_666 ?
O15 Na2 O14 95.54(11) . . ?
O15 Na2 H14 113.3 . . ?
O15 Na2 H15A 18.2 . . ?
Ni1 Na3 Ni2 57.77(2) 2_666 2_666 ?
Ni1 Na3 Si2 58.04(2) 2_666 2_666 ?
Ni1 Na3 Si3 86.55(3) 2_666 2_666 ?
Ni1 Na3 Si6 61.05(2) 2_666 . ?
Ni1 Na3 H17 143.6 2_666 . ?
Ni1 Na3 H18 166.6(3) 2_666 . ?
Ni2 Na3 Si2 81.58(3) 2_666 2_666 ?
Ni2 Na3 Si3 57.15(2) 2_666 2_666 ?
Ni2 Na3 Si6 58.79(2) 2_666 . ?
Ni2 Na3 H17 102.9 2_666 . ?
Ni2 Na3 H18 109.9(2) 2_666 . ?
Si2 Na3 Si3 53.31(2) 2_666 2_666 ?
Si2 Na3 H17 90.8 2_666 . ?
Si2 Na3 H18 128.9(5) 2_666 . ?
Si3 Na3 H17 58.1 2_666 . ?
Si3 Na3 H18 90.4(4) 2_666 . ?
Si6 Na3 Si2 118.40(4) . 2_666 ?
Si6 Na3 Si3 115.91(3) . 2_666 ?
Si6 Na3 H17 139.3 . . ?
Si6 Na3 H18 109.1(4) . . ?
O8 Na3 Ni1 40.60(5) 2_666 2_666 ?
O8 Na3 Ni2 83.34(5) 2_666 2_666 ?
O8 Na3 Si2 23.33(5) 2_666 2_666 ?
O8 Na3 Si3 73.74(5) 2_666 2_666 ?
O8 Na3 Si6 101.03(6) 2_666 . ?
O8 Na3 O9 88.92(7) 2_666 2_666 ?
O8 Na3 O12 83.06(8) 2_666 . ?
O8 Na3 O17 128.89(16) 2_666 . ?
O8 Na3 H17 113.3 2_666 . ?
O8 Na3 H18 149.7(4) 2_666 . ?
O8 Na3 O19 84.38(9) 2_666 . ?
O9 Na3 Ni1 86.30(6) 2_666 2_666 ?
O9 Na3 Ni2 39.40(5) 2_666 2_666 ?
O9 Na3 Si2 72.72(6) 2_666 2_666 ?
O9 Na3 Si3 23.76(5) 2_666 2_666 ?
O9 Na3 Si6 95.56(6) 2_666 . ?
O9 Na3 H17 65.0 2_666 . ?
O9 Na3 H18 85.7(4) 2_666 . ?
O12 Na3 Ni1 42.88(5) . 2_666 ?
O12 Na3 Ni2 39.07(4) . 2_666 ?
O12 Na3 Si2 96.10(6) . 2_666 ?
O12 Na3 Si3 94.74(5) . 2_666 ?
O12 Na3 Si6 24.67(5) . . ?
O12 Na3 O9 78.42(7) . 2_666 ?
O12 Na3 O17 140.94(13) . . ?
O12 Na3 H17 138.7 . . ?
O12 Na3 H18 124.6(3) . . ?
O12 Na3 O19 97.00(9) . . ?
O17 Na3 Ni1 163.52(14) . 2_666 ?
O17 Na3 Ni2 114.09(10) . 2_666 ?
O17 Na3 Si2 108.29(15) . 2_666 ?
O17 Na3 Si3 77.32(12) . 2_666 ?
O17 Na3 Si6 129.53(14) . . ?
O17 Na3 O9 80.30(12) . 2_666 ?
O17 Na3 H17 19.9 . . ?
O18 Na3 Ni1 174.89(14) . 2_666 ?
O18 Na3 Ni2 127.32(13) . 2_666 ?
O18 Na3 Si2 120.5(2) . 2_666 ?
O18 Na3 Si3 96.2(2) . 2_666 ?
O18 Na3 Si6 121.0(2) . . ?
O18 Na3 O8 136.2(2) . 2_666 ?
O18 Na3 O9 97.96(16) . 2_666 ?
O18 Na3 O12 140.7(2) . . ?
O18 Na3 H18 18.3(2) . . ?
O18 Na3 O19 89.49(17) . . ?
O19 Na3 Ni1 86.17(7) . 2_666 ?
O19 Na3 Ni2 135.49(8) . 2_666 ?
O19 Na3 Si2 101.90(8) . 2_666 ?
O19 Na3 Si3 153.67(8) . 2_666 ?
O19 Na3 Si6 82.09(8) . . ?
O19 Na3 O9 172.33(10) . 2_666 ?
O19 Na3 O17 106.85(13) . . ?
O19 Na3 H17 121.3 . . ?
O19 Na3 H18 102.0(4) . . ?
Ni1 O0 Ni1 100.34(7) . 2_666 ?
Ni1 O0 H0 116.6 . . ?
Ni1 O0 H0 117.6 2_666 . ?
Ni2 O0 Ni1 99.99(8) . . ?
Ni2 O0 Ni1 100.35(8) . 2_666 ?
Ni2 O0 H0 118.7 . . ?
Si6 O1 Si1 132.68(12) . . ?
Si1 O2 Si2 133.05(12) . . ?
Si1 O2 Na1 114.12(10) . . ?
Si2 O2 Na1 98.52(9) . . ?
Si2 O3 Na1 100.98(10) . . ?
Si3 O3 Si2 137.38(13) . . ?
Si3 O3 Na1 113.73(10) . . ?
Si4 O4 Si3 130.74(12) . . ?
Si4 O5 Na1 115.52(11) . . ?
Si5 O5 Si4 134.61(13) . . ?
Si5 O5 Na1 105.51(10) . . ?
Si5 O6 Si6 132.41(12) . . ?
Si5 O6 Na1 97.65(10) . . ?
Si6 O6 Na1 113.34(9) . . ?
Ni1 O7 Na2 90.19(7) . . ?
Ni2 O7 Ni1 95.52(7) 2_666 . ?
Ni2 O7 Na2 98.37(7) 2_666 . ?
Si1 O7 Ni1 124.47(10) . . ?
Si1 O7 Ni2 122.66(11) . 2_666 ?
Si1 O7 Na2 118.23(9) . . ?
Ni1 O8 Na3 93.10(8) . 2_666 ?
Si2 O8 Ni1 121.70(11) . . ?
Si2 O8 Na3 121.61(10) . 2_666 ?
Ni2 O9 Na3 94.80(7) . 2_666 ?
Si3 O9 Ni2 121.46(12) . . ?
Si3 O9 Na3 118.80(10) . 2_666 ?
Ni2 O10 Na2 94.43(7) . 2_666 ?
Si4 O10 Ni2 120.11(10) . . ?
Si4 O10 Na2 121.06(11) . 2_666 ?
Ni1 O11 Na2 92.62(8) 2_666 2_666 ?
Si5 O11 Ni1 121.36(10) . 2_666 ?
Si5 O11 Na2 122.26(10) . 2_666 ?
Ni1 O12 Na3 90.63(7) 2_666 . ?
Ni2 O12 Ni1 94.64(7) 2_666 2_666 ?
Ni2 O12 Na3 97.68(7) 2_666 . ?
Si6 O12 Ni1 123.97(10) . 2_666 ?
Si6 O12 Ni2 123.95(10) . 2_666 ?
Si6 O12 Na3 118.25(10) . . ?
Ni2 O13 H13A 109.6 . . ?
Ni2 O13 H13B 109.5 . . ?
H13A O13 H13B 109.4 . . ?
Na2 O14 H14 99.6 . . ?
C57 O14 Na2 147.0(2) . . ?
C57 O14 H14 110.8 . . ?
Na2 O15 H15A 103.2 . . ?
Na2 O15 H15 132.4 . . ?
C53 O15 Na2 147.2(4) . . ?
C53 O15 H15A 109.6 . . ?
C55 O15 Na2 119.7(3) . . ?
C55 O15 H15 107.8 . . ?
Na3 O17 H17 92.0 . . ?
C48 O17 Na3 157.4(4) . . ?
C48 O17 H17 109.6 . . ?
Na3 O18 H18 104.7(10) . . ?
C46 O18 Na3 144.3(6) . . ?
C46 O18 H18 110.8(11) . . ?
Na3 O19 H19 109.6(9) . . ?
C43 O19 Na3 141.4(2) . . ?
C43 O19 H19 108.5(10) . . ?
Na1 O21 H21 120.6 . . ?
C01P O21 Na1 127.9(3) . . ?
C01P O21 H21 108.0 . . ?
Na1 O22 H22 135.5(12) . . ?
C024 O22 Na1 114.6(2) . . ?
C024 O22 H22 109.7(11) . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C024 C0 H0A 109.5 . . ?
C024 C0 H0B 109.5 . . ?
C024 C0 H0C 109.5 . . ?
C2 C1 Si1 120.6(2) . . ?
C2 C1 C6 116.4(3) . . ?
C6 C1 Si1 122.9(3) . . ?
O21 C01P H01A 109.6 . . ?
O21 C01P H01B 109.6 . . ?
O21 C01P C01W 110.2(4) . . ?
H01A C01P H01B 108.1 . . ?
C01W C01P H01A 109.6 . . ?
C01W C01P H01B 109.6 . . ?
C01P C01W H01C 109.5 . . ?
C01P C01W H01D 109.5 . . ?
C01P C01W H01E 109.5 . . ?
H01C C01W H01D 109.5 . . ?
H01C C01W H01E 109.5 . . ?
H01D C01W H01E 109.5 . . ?
C1 C2 H2 119.0 . . ?
C1 C2 C3 122.1(3) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 C7 121.1(4) . . ?
C5 C4 C7 120.9(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.5(4) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 Si2 123.8(2) . . ?
C9 C8 C13 116.9(3) . . ?
C13 C8 Si2 119.2(2) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 C8 121.5(3) . . ?
C10 C9 H9 119.2 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C14 121.2(4) . . ?
C12 C11 C10 117.8(3) . . ?
C12 C11 C14 121.1(4) . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.3(3) . . ?
C13 C12 H12 119.4 . . ?
C8 C13 H13 119.3 . . ?
C12 C13 C8 121.5(3) . . ?
C12 C13 H13 119.3 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Si3 124.9(2) . . ?
C16 C15 C20 115.0(3) . . ?
C20 C15 Si3 120.1(3) . . ?
C15 C16 H16 119.0 . . ?
C15 C16 C17 121.9(3) . . ?
C17 C16 H16 119.0 . . ?
C16 C17 H17A 118.8 . . ?
C18 C17 C16 122.4(3) . . ?
C18 C17 H17A 118.8 . . ?
C17 C18 C19 116.6(4) . . ?
C17 C18 C21 122.3(4) . . ?
C19 C18 C21 121.1(4) . . ?
C18 C19 H19A 119.6 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19A 119.6 . . ?
C15 C20 H20 118.4 . . ?
C19 C20 C15 123.1(4) . . ?
C19 C20 H20 118.4 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 Si4 122.6(2) . . ?
C23 C22 C27 115.9(3) . . ?
C27 C22 Si4 121.5(3) . . ?
C22 C23 H23 118.9 . . ?
C22 C23 C24 122.3(3) . . ?
C24 C23 H23 118.9 . . ?
O22 C024 C0 136.9(4) . . ?
O22 C024 H02A 109.2 . . ?
O22 C024 H02B 109.2 . . ?
O22 C024 C029 112.0(3) . . ?
H02A C024 H02B 107.9 . . ?
C029 C024 H02A 109.2 . . ?
C029 C024 H02B 109.2 . . ?
C23 C24 H24 119.1 . . ?
C25 C24 C23 121.7(4) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 C26 117.4(3) . . ?
C24 C25 C28 122.0(4) . . ?
C26 C25 C28 120.5(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 H26 119.8 . . ?
C22 C27 H27 118.9 . . ?
C26 C27 C22 122.1(4) . . ?
C26 C27 H27 118.9 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Si5 124.0(2) . . ?
C30 C29 C34 117.1(3) . . ?
C34 C29 Si5 118.9(2) . . ?
C024 C029 H02C 109.5 . . ?
C024 C029 H02D 109.5 . . ?
C024 C029 H02E 109.5 . . ?
H02C C029 H02D 109.5 . . ?
H02C C029 H02E 109.5 . . ?
H02D C029 H02E 109.5 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.1(3) . . ?
C31 C30 H30 119.5 . . ?
C30 C31 H31 119.3 . . ?
C30 C31 C32 121.5(3) . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C35 121.1(4) . . ?
C33 C32 C31 118.2(3) . . ?
C33 C32 C35 120.7(4) . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 120.9(3) . . ?
C34 C33 H33 119.5 . . ?
C29 C34 H34 119.4 . . ?
C33 C34 C29 121.3(3) . . ?
C33 C34 H34 119.4 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 Si6 120.6(2) . . ?
C37 C36 C41 116.0(3) . . ?
C41 C36 Si6 122.7(2) . . ?
C36 C37 H37 118.8 . . ?
C36 C37 C38 122.4(3) . . ?
C38 C37 H37 118.8 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.8(4) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C42 121.2(4) . . ?
C40 C39 C38 117.5(4) . . ?
C40 C39 C42 121.3(4) . . ?
C39 C40 H40 119.0 . . ?
C39 C40 C41 122.0(3) . . ?
C41 C40 H40 119.0 . . ?
C36 C41 H41 119.3 . . ?
C40 C41 C36 121.3(3) . . ?
C40 C41 H41 119.3 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O19 C43 H43C 109.5 . . ?
O19 C43 H43D 109.5 . . ?
O19 C43 H43A 108.7 . . ?
O19 C43 H43B 108.7 . . ?
O19 C43 C44 114.4(9) . . ?
O19 C43 C45 110.8(4) . . ?
H43C C43 H43D 108.1 . . ?
H43A C43 H43B 107.6 . . ?
C44 C43 H43A 108.7 . . ?
C44 C43 H43B 108.7 . . ?
C45 C43 H43C 109.5 . . ?
C45 C43 H43D 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O18 C46 H46A 102.9 . . ?
O18 C46 H46B 103.0 . . ?
O18 C46 C47 136.8(9) . . ?
H46A C46 H46B 105.1 . . ?
C47 C46 H46A 102.9 . . ?
C47 C46 H46B 103.0 . . ?
C46 C47 H47A 109.6 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.4 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O17 C48 H48A 110.5 . . ?
O17 C48 H48B 110.5 . . ?
O17 C48 C49 106.0(6) . . ?
H48A C48 H48B 108.7 . . ?
C49 C48 H48A 110.6 . . ?
C49 C48 H48B 110.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O15 C53 H53A 109.3 . . ?
O15 C53 H53B 109.3 . . ?
O15 C53 C54 111.6(4) . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O15 C55 H55A 108.4 . . ?
O15 C55 H55B 108.4 . . ?
O15 C55 C56 115.5(5) . . ?
H55A C55 H55B 107.4 . . ?
C56 C55 H55A 108.4 . . ?
C56 C55 H55B 108.4 . . ?
C55 C56 H56A 109.4 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C59 C56 C55 171.8(7) . . ?
C59 C56 H56A 62.9 . . ?
C59 C56 H56B 72.0 . . ?
C59 C56 H56C 77.0 . . ?
O14 C57 H57A 106.3 . . ?
O14 C57 H57B 106.3 . . ?
O14 C57 H57C 109.4 . . ?
O14 C57 H57D 109.4 . . ?
O14 C57 C58 124.2(6) . . ?
O14 C57 C59 111.0(6) . . ?
H57A C57 H57B 106.4 . . ?
H57C C57 H57D 108.0 . . ?
C58 C57 H57A 106.3 . . ?
C58 C57 H57B 106.3 . . ?
C59 C57 H57C 109.4 . . ?
C59 C57 H57D 109.4 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C56 C59 C57 113.5(9) . . ?
C56 C59 H59A 134.8 . . ?
C56 C59 H59B 42.5 . . ?
C56 C59 H59C 68.6 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C50 O16 H16A 109.6 . . ?
O16 C50 H50A 109.6 . . ?
O16 C50 H50B 109.6 . . ?
O16 C50 H50C 107.9 . . ?
O16 C50 H50D 107.9 . . ?
O16 C50 C52 110.5(6) . . ?
H50A C50 H50B 108.1 . . ?
H50C C50 H50D 107.2 . . ?
C51 C50 O16 117.7(13) . . ?
C51 C50 H50C 107.9 . . ?
C51 C50 H50D 107.9 . . ?
C52 C50 H50A 109.6 . . ?
C52 C50 H50B 109.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
Si1 C1 C2 C3 -179.4(3) . . . . ?
Si1 C1 C6 C5 179.2(3) . . . . ?
Si2 C8 C9 C10 178.2(2) . . . . ?
Si2 C8 C13 C12 -178.6(2) . . . . ?
Si3 C15 C16 C17 -176.8(3) . . . . ?
Si3 C15 C20 C19 177.6(4) . . . . ?
Si4 C22 C23 C24 -179.6(3) . . . . ?
Si4 C22 C27 C26 -179.3(5) . . . . ?
Si5 C29 C30 C31 179.6(3) . . . . ?
Si5 C29 C34 C33 -179.2(3) . . . . ?
Si6 C36 C37 C38 -172.2(4) . . . . ?
Si6 C36 C41 C40 171.3(4) . . . . ?
Na1 Si2 O2 Si1 134.85(19) . . . . ?
Na1 Si2 O3 Si3 -144.7(2) . . . . ?
Na1 Si2 O8 Ni1 -23.24(16) . . . . ?
Na1 Si2 O8 Na3 93.80(13) . . . 2_666 ?
Na1 Si2 C8 C9 44.2(3) . . . . ?
Na1 Si2 C8 C13 -137.6(2) . . . . ?
Na1 Si5 O5 Si4 154.4(2) . . . . ?
Na1 Si5 O6 Si6 -131.6(2) . . . . ?
Na1 Si5 O11 Ni1 22.16(18) . . . 2_666 ?
Na1 Si5 O11 Na2 -94.45(11) . . . 2_666 ?
Na1 Si5 C29 C30 -25.0(3) . . . . ?
Na1 Si5 C29 C34 153.6(2) . . . . ?
Na1 O21 C01P C01W 67.4(5) . . . . ?
Na1 O22 C024 C0 158.2(9) . . . . ?
Na1 O22 C024 C029 154.9(4) . . . . ?
Na2 Si1 O1 Si6 -49.7(2) . . . . ?
Na2 Si1 O2 Si2 21.08(17) . . . . ?
Na2 Si1 O2 Na1 150.89(7) . . . . ?
Na2 Si1 O7 Ni1 -111.92(17) . . . . ?
Na2 Si1 O7 Ni2 122.71(16) . . . 2_666 ?
Na2 Si1 C1 C2 -113.9(2) . . . . ?
Na2 Si1 C1 C6 65.7(2) . . . . ?
Na2 Si4 O4 Si3 -6.2(3) 2_666 . . . ?
Na2 Si4 O5 Si5 -8.66(15) 2_666 . . . ?
Na2 Si4 O5 Na1 143.87(9) 2_666 . . . ?
Na2 Si4 O10 Ni2 -116.97(17) 2_666 . . . ?
Na2 Si4 C22 C23 -172.8(3) 2_666 . . . ?
Na2 Si4 C22 C27 6.7(4) 2_666 . . . ?
Na2 Si5 O5 Si4 8.91(15) 2_666 . . . ?
Na2 Si5 O5 Na1 -145.50(7) 2_666 . . . ?
Na2 Si5 O6 Si6 -29.0(3) 2_666 . . . ?
Na2 Si5 O6 Na1 102.59(12) 2_666 . . . ?
Na2 Si5 O11 Ni1 116.61(19) 2_666 . . 2_666 ?
Na2 Si5 C29 C30 -166.5(3) 2_666 . . . ?
Na2 Si5 C29 C34 12.0(3) 2_666 . . . ?
Na2 O14 C57 C58 -87.1(6) . . . . ?
Na2 O14 C57 C59 -20.1(8) . . . . ?
Na2 O15 C53 C54 3.7(15) . . . . ?
Na2 O15 C55 C56 3.5(10) . . . . ?
Na3 Si2 O2 Si1 34.7(2) 2_666 . . . ?
Na3 Si2 O2 Na1 -100.18(10) 2_666 . . . ?
Na3 Si2 O3 Si3 -0.75(19) 2_666 . . . ?
Na3 Si2 O3 Na1 143.97(7) 2_666 . . . ?
Na3 Si2 O8 Ni1 -117.04(15) 2_666 . . . ?
Na3 Si2 C8 C9 -172.7(2) 2_666 . . . ?
Na3 Si2 C8 C13 5.5(2) 2_666 . . . ?
Na3 Si3 O3 Si2 0.75(19) 2_666 . . . ?
Na3 Si3 O3 Na1 -140.98(9) 2_666 . . . ?
Na3 Si3 O4 Si4 4.9(3) 2_666 . . . ?
Na3 Si3 O9 Ni2 116.64(16) 2_666 . . . ?
Na3 Si3 C15 C16 -82.5(3) 2_666 . . . ?
Na3 Si3 C15 C20 99.4(3) 2_666 . . . ?
Na3 Si6 O1 Si1 49.1(2) . . . . ?
Na3 Si6 O6 Si5 -22.8(2) . . . . ?
Na3 Si6 O6 Na1 -149.03(7) . . . . ?
Na3 Si6 O12 Ni1 112.15(14) . . . 2_666 ?
Na3 Si6 O12 Ni2 -123.01(17) . . . 2_666 ?
Na3 Si6 C36 C37 -99.7(3) . . . . ?
Na3 Si6 C36 C41 90.2(3) . . . . ?
Na3 O17 C48 C49 91.8(11) . . . . ?
Na3 O18 C46 C47 -0.6(17) . . . . ?
Na3 O19 C43 C44 -102.4(10) . . . . ?
Na3 O19 C43 C45 -11.1(7) . . . . ?
O1 Si1 O2 Si2 -140.96(15) . . . . ?
O1 Si1 O2 Na1 -11.15(12) . . . . ?
O1 Si1 O7 Ni1 100.51(13) . . . . ?
O1 Si1 O7 Ni2 -24.86(14) . . . 2_666 ?
O1 Si1 O7 Na2 -147.57(10) . . . . ?
O1 Si1 C1 C2 26.9(3) . . . . ?
O1 Si1 C1 C6 -153.4(2) . . . . ?
O1 Si6 O6 Si5 137.92(17) . . . . ?
O1 Si6 O6 Na1 11.74(12) . . . . ?
O1 Si6 O12 Ni1 -100.39(12) . . . 2_666 ?
O1 Si6 O12 Ni2 24.45(16) . . . 2_666 ?
O1 Si6 O12 Na3 147.46(10) . . . . ?
O1 Si6 C36 C37 120.1(3) . . . . ?
O1 Si6 C36 C41 -50.0(3) . . . . ?
O2 Si1 O1 Si6 102.83(16) . . . . ?
O2 Si1 O7 Ni1 -16.27(14) . . . . ?
O2 Si1 O7 Ni2 -141.63(10) . . . 2_666 ?
O2 Si1 O7 Na2 95.65(12) . . . . ?
O2 Si1 C1 C2 137.2(2) . . . . ?
O2 Si1 C1 C6 -43.2(3) . . . . ?
O2 Si2 O3 Si3 -143.02(19) . . . . ?
O2 Si2 O3 Na1 1.70(11) . . . . ?
O2 Si2 O8 Ni1 35.80(14) . . . . ?
O2 Si2 O8 Na3 152.84(10) . . . 2_666 ?
O2 Si2 C8 C9 -12.4(3) . . . . ?
O2 Si2 C8 C13 165.8(2) . . . . ?
O3 Si2 O2 Si1 133.20(15) . . . . ?
O3 Si2 O2 Na1 -1.65(10) . . . . ?
O3 Si2 O8 Ni1 -80.83(14) . . . . ?
O3 Si2 O8 Na3 36.21(16) . . . 2_666 ?
O3 Si2 C8 C9 97.7(2) . . . . ?
O3 Si2 C8 C13 -84.1(2) . . . . ?
O3 Si3 O4 Si4 -95.06(19) . . . . ?
O3 Si3 O9 Ni2 73.27(14) . . . . ?
O3 Si3 O9 Na3 -43.37(16) . . . 2_666 ?
O3 Si3 C15 C16 5.6(3) . . . . ?
O3 Si3 C15 C20 -172.5(3) . . . . ?
O4 Si3 O3 Si2 147.38(19) . . . . ?
O4 Si3 O3 Na1 5.65(13) . . . . ?
O4 Si3 O9 Ni2 -43.50(15) . . . . ?
O4 Si3 O9 Na3 -160.14(11) . . . 2_666 ?
O4 Si3 C15 C16 116.6(3) . . . . ?
O4 Si3 C15 C20 -61.6(3) . . . . ?
O4 Si4 O5 Si5 -155.75(15) . . . . ?
O4 Si4 O5 Na1 -3.22(12) . . . . ?
O4 Si4 O10 Ni2 43.58(16) . . . . ?
O4 Si4 O10 Na2 160.54(10) . . . 2_666 ?
O4 Si4 C22 C23 -11.3(3) . . . . ?
O4 Si4 C22 C27 168.2(4) . . . . ?
O5 Si4 O4 Si3 93.31(19) . . . . ?
O5 Si4 O10 Ni2 -72.13(15) . . . . ?
O5 Si4 O10 Na2 44.84(13) . . . 2_666 ?
O5 Si4 C22 C23 99.2(3) . . . . ?
O5 Si4 C22 C27 -81.4(4) . . . . ?
O5 Si5 O6 Si6 -129.91(17) . . . . ?
O5 Si5 O6 Na1 1.70(10) . . . . ?
O5 Si5 O11 Ni1 75.98(14) . . . 2_666 ?
O5 Si5 O11 Na2 -40.63(14) . . . 2_666 ?
O5 Si5 C29 C30 -74.8(3) . . . . ?
O5 Si5 C29 C34 103.8(3) . . . . ?
O6 Si5 O5 Si4 152.53(15) . . . . ?
O6 Si5 O5 Na1 -1.88(11) . . . . ?
O6 Si5 O11 Ni1 -38.93(16) . . . 2_666 ?
O6 Si5 O11 Na2 -155.54(11) . . . 2_666 ?
O6 Si5 C29 C30 33.7(3) . . . . ?
O6 Si5 C29 C34 -147.7(3) . . . . ?
O6 Si6 O1 Si1 -102.57(16) . . . . ?
O6 Si6 O12 Ni1 14.99(16) . . . 2_666 ?
O6 Si6 O12 Ni2 139.82(12) . . . 2_666 ?
O6 Si6 O12 Na3 -97.17(12) . . . . ?
O6 Si6 C36 C37 11.6(3) . . . . ?
O6 Si6 C36 C41 -158.5(3) . . . . ?
O7 Si1 O1 Si6 -18.57(19) . . . . ?
O7 Si1 O2 Si2 -18.76(18) . . . . ?
O7 Si1 O2 Na1 111.05(10) . . . . ?
O7 Si1 C1 C2 -96.9(2) . . . . ?
O7 Si1 C1 C6 82.7(3) . . . . ?
O8 Si2 O2 Si1 9.52(19) . . . . ?
O8 Si2 O2 Na1 -125.33(9) . . . . ?
O8 Si2 O3 Si3 -20.7(2) . . . . ?
O8 Si2 O3 Na1 124.06(10) . . . . ?
O8 Si2 C8 C9 -136.5(2) . . . . ?
O8 Si2 C8 C13 41.7(3) . . . . ?
O9 Si3 O3 Si2 25.6(2) . . . . ?
O9 Si3 O3 Na1 -116.17(11) . . . . ?
O9 Si3 O4 Si4 26.7(2) . . . . ?
O9 Si3 C15 C16 -120.6(3) . . . . ?
O9 Si3 C15 C20 61.3(3) . . . . ?
O10 Si4 O4 Si3 -27.2(2) . . . . ?
O10 Si4 O5 Si5 -33.36(19) . . . . ?
O10 Si4 O5 Na1 119.17(11) . . . . ?
O10 Si4 C22 C23 -136.7(3) . . . . ?
O10 Si4 C22 C27 42.8(4) . . . . ?
O11 Si5 O5 Si4 30.65(19) . . . . ?
O11 Si5 O5 Na1 -123.75(9) . . . . ?
O11 Si5 O6 Si6 -6.1(2) . . . . ?
O11 Si5 O6 Na1 125.54(10) . . . . ?
O11 Si5 C29 C30 158.4(3) . . . . ?
O11 Si5 C29 C34 -23.0(3) . . . . ?
O12 Si6 O1 Si1 18.79(19) . . . . ?
O12 Si6 O6 Si5 17.5(2) . . . . ?
O12 Si6 O6 Na1 -108.73(11) . . . . ?
O12 Si6 C36 C37 -114.6(3) . . . . ?
O12 Si6 C36 C41 75.3(3) . . . . ?
O14 C57 C59 C56 -14.4(14) . . . . ?
C1 Si1 O1 Si6 -143.34(16) . . . . ?
C1 Si1 O2 Si2 108.74(17) . . . . ?
C1 Si1 O2 Na1 -121.45(12) . . . . ?
C1 Si1 O7 Ni1 -140.66(14) . . . . ?
C1 Si1 O7 Ni2 93.98(15) . . . 2_666 ?
C1 Si1 O7 Na2 -28.74(17) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C1 C6 C5 -1.2(5) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C2 C3 C4 C7 178.5(4) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C4 C5 C6 C1 0.9(6) . . . . ?
C6 C1 C2 C3 1.0(5) . . . . ?
C7 C4 C5 C6 -178.8(4) . . . . ?
C8 Si2 O2 Si1 -113.29(16) . . . . ?
C8 Si2 O2 Na1 111.85(10) . . . . ?
C8 Si2 O3 Si3 102.6(2) . . . . ?
C8 Si2 O3 Na1 -112.69(12) . . . . ?
C8 Si2 O8 Ni1 157.57(12) . . . . ?
C8 Si2 O8 Na3 -85.38(14) . . . 2_666 ?
C8 C9 C10 C11 0.0(5) . . . . ?
C9 C8 C13 C12 -0.3(4) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C9 C10 C11 C14 -179.1(4) . . . . ?
C10 C11 C12 C13 -0.7(5) . . . . ?
C11 C12 C13 C8 0.7(5) . . . . ?
C13 C8 C9 C10 0.0(4) . . . . ?
C14 C11 C12 C13 178.7(4) . . . . ?
C15 Si3 O3 Si2 -101.0(2) . . . . ?
C15 Si3 O3 Na1 117.28(13) . . . . ?
C15 Si3 O4 Si4 149.90(18) . . . . ?
C15 Si3 O9 Ni2 -162.03(11) . . . . ?
C15 Si3 O9 Na3 81.33(14) . . . 2_666 ?
C15 C16 C17 C18 0.4(6) . . . . ?
C16 C15 C20 C19 -0.8(7) . . . . ?
C16 C17 C18 C19 -2.8(6) . . . . ?
C16 C17 C18 C21 177.9(4) . . . . ?
C17 C18 C19 C20 3.5(7) . . . . ?
C18 C19 C20 C15 -1.7(8) . . . . ?
C20 C15 C16 C17 1.5(5) . . . . ?
C21 C18 C19 C20 -177.3(5) . . . . ?
C22 Si4 O4 Si3 -151.60(18) . . . . ?
C22 Si4 O5 Si5 91.48(19) . . . . ?
C22 Si4 O5 Na1 -115.99(13) . . . . ?
C22 Si4 O10 Ni2 164.66(13) . . . . ?
C22 Si4 O10 Na2 -78.37(15) . . . 2_666 ?
C22 C23 C24 C25 0.7(6) . . . . ?
C23 C22 C27 C26 0.2(7) . . . . ?
C23 C24 C25 C26 -3.3(7) . . . . ?
C23 C24 C25 C28 -179.6(4) . . . . ?
C24 C25 C26 C27 4.3(8) . . . . ?
C25 C26 C27 C22 -2.8(9) . . . . ?
C27 C22 C23 C24 0.9(6) . . . . ?
C28 C25 C26 C27 -179.3(6) . . . . ?
C29 Si5 O5 Si4 -92.58(18) . . . . ?
C29 Si5 O5 Na1 113.02(12) . . . . ?
C29 Si5 O6 Si6 116.81(18) . . . . ?
C29 Si5 O6 Na1 -111.58(12) . . . . ?
C29 Si5 O11 Ni1 -161.86(13) . . . 2_666 ?
C29 Si5 O11 Na2 81.53(15) . . . 2_666 ?
C29 C30 C31 C32 -0.5(6) . . . . ?
C30 C29 C34 C33 -0.5(5) . . . . ?
C30 C31 C32 C33 -0.6(6) . . . . ?
C30 C31 C32 C35 -179.5(4) . . . . ?
C31 C32 C33 C34 1.1(6) . . . . ?
C32 C33 C34 C29 -0.5(6) . . . . ?
C34 C29 C30 C31 1.0(5) . . . . ?
C35 C32 C33 C34 180.0(4) . . . . ?
C36 Si6 O1 Si1 147.55(16) . . . . ?
C36 Si6 O6 Si5 -111.33(19) . . . . ?
C36 Si6 O6 Na1 122.48(12) . . . . ?
C36 Si6 O12 Ni1 137.06(13) . . . 2_666 ?
C36 Si6 O12 Ni2 -98.10(15) . . . 2_666 ?
C36 Si6 O12 Na3 24.91(15) . . . . ?
C36 C37 C38 C39 1.4(8) . . . . ?
C37 C36 C41 C40 0.8(6) . . . . ?
C37 C38 C39 C40 -0.4(8) . . . . ?
C37 C38 C39 C42 178.1(5) . . . . ?
C38 C39 C40 C41 -0.2(7) . . . . ?
C39 C40 C41 C36 0.0(7) . . . . ?
C41 C36 C37 C38 -1.5(6) . . . . ?
C42 C39 C40 C41 -178.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pzh229
_database_code_depnum_ccdc_archive 'CCDC 1442410'
_audit_update_record             
;
2015-12-14 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_audit_creation_date             2015-09-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C59.25 H93.75 O12 Si11.75, 0.25(C2.97 H8.9 Si)'
_chemical_formula_sum            'C60 H96 O12 Si12'
_chemical_formula_weight         1346.44
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9190(6)
_cell_length_b                   13.6750(6)
_cell_length_c                   23.8149(11)
_cell_angle_alpha                76.2710(11)
_cell_angle_beta                 77.6651(11)
_cell_angle_gamma                74.0613(10)
_cell_volume                     3880.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5508
_cell_measurement_temperature    120
_cell_measurement_theta_max      24.27
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0796 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.9247.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.1293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            52519
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.705
_diffrn_reflns_theta_min         0.891
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12234
_reflns_number_total             23917
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     776
_refine_ls_number_reflns         23917
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1656
_refine_ls_R_factor_gt           0.0771
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0591P)²+2.8519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1851
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uiso(C62) = Uiso(C63)
Uiso(C63) = Uiso(C62)
Uiso(C61) = Uiso(C60)
Uiso(C65) = Uiso(C64)
Uiso(C45) = Uiso(C44)
Uiso(C43) = Uiso(C42)
Uiso(C46) = Uiso(C47)
Uiso(C48A) = Uiso(C48B)
Uiso(C49A) = Uiso(C49B)
Uiso(C50A) = Uiso(C50B)
3. Same fragment restrains
{Si12, C62, C65, C60} sigma for 1-2: 0.02, 1-3: 0.02
as
{Si13, C61, C63, C64}
4. Others
 Sof(Si12)=1-FVAR(1)
 Sof(Si13)=FVAR(1)
 Fixed Sof: C62(0.25) H62A(0.25) H62B(0.25) H62C(0.25) C65(0.25) H65A(0.25)
 H65B(0.25) H65C(0.25) C60(0.25) H60A(0.25) H60B(0.25) H60C(0.25) C61(0.75)
 H61A(0.75) H61B(0.75) H61C(0.75) C63(0.75) H63A(0.75) H63B(0.75) H63C(0.75)
 C64(0.75) H64A(0.75) H64B(0.75) H64C(0.75) C42(0.6) H42A(0.6) H42B(0.6)
 H42C(0.6) C43(0.4) H43A(0.4) H43B(0.4) H43C(0.4) C44(0.6) H44A(0.6) H44B(0.6)
 H44C(0.6) C45(0.4) H45A(0.4) H45B(0.4) H45C(0.4) C46(0.4) H46A(0.4) H46B(0.4)
 H46C(0.4) C47(0.6) H47A(0.6) H47B(0.6) H47C(0.6) C48B(0.5) H48A(0.5) H48B(0.5)
 H48C(0.5) C49B(0.5) H49A(0.5) H49B(0.5) H49C(0.5) C50B(0.5) H50A(0.5)
 H50B(0.5) H50C(0.5) C49A(0.5) H49D(0.5) H49E(0.5) H49F(0.5) C48A(0.5)
 H48D(0.5) H48E(0.5) H48F(0.5) C50A(0.5) H50D(0.5) H50E(0.5) H50F(0.5)
5.a Me refined with riding coordinates:
 C48B(H48A,H48B,H48C), C49B(H49A,H49B,H49C), C50B(H50A,H50B,H50C), C49A(H49D,
 H49E,H49F), C48A(H48D,H48E,H48F), C50A(H50D,H50E,H50F)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C9(H9), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25), C26(H26),
  C29(H29), C30(H30), C32(H32), C33(H33), C36(H36), C37(H37), C39(H39), C40(H40)
5.c Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C65(H65A,H65B,H65C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C1AA(H1AA,H1AB,H1AC), C7(H7A,
 H7B,H7C), C14(H14A,H14B,H14C), C27(H27A,H27B,H27C), C34(H34A,H34B,H34C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C51(H51A,
 H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Si1 Si 0.29886(8) 0.14113(7) 0.30987(4) 0.0283(2) Uani 1 1 d . . . . .
Si2 Si 0.07269(7) 0.25312(7) 0.27064(4) 0.02427(19) Uani 1 1 d . . . . .
Si3 Si 0.11177(7) 0.44259(6) 0.17608(4) 0.02084(18) Uani 1 1 d . . . . .
Si4 Si 0.18928(7) 0.60281(6) 0.22064(4) 0.02274(19) Uani 1 1 d . . . . .
Si5 Si 0.40746(7) 0.48822(7) 0.26367(4) 0.0248(2) Uani 1 1 d . . . . .
Si6 Si 0.38799(8) 0.28671(7) 0.35901(4) 0.0247(2) Uani 1 1 d . . . . .
Si7 Si 0.27141(11) -0.06805(9) 0.38723(5) 0.0474(3) Uani 1 1 d . . . . .
Si8 Si -0.03680(10) 0.31037(8) 0.39122(5) 0.0421(3) Uani 1 1 d . . . . .
Si9 Si -0.06565(7) 0.58184(7) 0.10503(4) 0.0266(2) Uani 1 1 d . . . . .
Si10 Si -0.00997(8) 0.73212(8) 0.29401(4) 0.0335(2) Uani 1 1 d . . . . .
Si11 Si 0.57377(8) 0.60208(8) 0.27937(4) 0.0293(2) Uani 1 1 d . . . . .
Si12 Si 0.2955(9) 0.3668(11) 0.4758(5) 0.048(2) Uani 0.253(17) 1 d D . P A 2
C62 C 0.1666(12) 0.4614(15) 0.4814(10) 0.082(2) Uiso 0.25 1 d D . P A 2
H62A H 0.1529 0.4847 0.5179 0.123 Uiso 0.25 1 calc GR . P A 2
H62B H 0.1093 0.4305 0.4798 0.123 Uiso 0.25 1 calc GR . P A 2
H62C H 0.1693 0.5193 0.4496 0.123 Uiso 0.25 1 calc GR . P A 2
C65 C 0.4143(13) 0.4211(15) 0.4678(9) 0.0686(19) Uiso 0.25 1 d D . P A 2
H65A H 0.4095 0.4814 0.4372 0.103 Uiso 0.25 1 calc GR . P A 2
H65B H 0.4798 0.3703 0.4582 0.103 Uiso 0.25 1 calc GR . P A 2
H65C H 0.4156 0.4400 0.5040 0.103 Uiso 0.25 1 calc GR . P A 2
C60 C 0.3001(18) 0.2647(16) 0.5430(10) 0.102(3) Uiso 0.25 1 d D . P A 2
H60A H 0.3229 0.2875 0.5725 0.153 Uiso 0.25 1 calc GR . P A 2
H60B H 0.3509 0.2023 0.5341 0.153 Uiso 0.25 1 calc GR . P A 2
H60C H 0.2289 0.2514 0.5570 0.153 Uiso 0.25 1 calc GR . P A 2
Si13 Si 0.3261(4) 0.3962(3) 0.46235(17) 0.0462(10) Uani 0.747(17) 1 d D . P A 1
C61 C 0.2419(7) 0.3575(7) 0.5314(4) 0.102(3) Uiso 0.75 1 d D . P A 1
H61A H 0.2476 0.3945 0.5598 0.153 Uiso 0.75 1 calc GR . P A 1
H61B H 0.2663 0.2844 0.5452 0.153 Uiso 0.75 1 calc GR . P A 1
H61C H 0.1673 0.3732 0.5258 0.153 Uiso 0.75 1 calc GR . P A 1
C63 C 0.2774(6) 0.5344(5) 0.4297(3) 0.082(2) Uiso 0.75 1 d D . P A 1
H63A H 0.2030 0.5472 0.4242 0.123 Uiso 0.75 1 calc GR . P A 1
H63B H 0.3219 0.5507 0.3926 0.123 Uiso 0.75 1 calc GR . P A 1
H63C H 0.2821 0.5770 0.4554 0.123 Uiso 0.75 1 calc GR . P A 1
C64 C 0.4697(5) 0.3769(6) 0.4713(3) 0.0686(19) Uiso 0.75 1 d D . P A 1
H64A H 0.4729 0.4176 0.4984 0.103 Uiso 0.75 1 calc GR . P A 1
H64B H 0.5117 0.3980 0.4341 0.103 Uiso 0.75 1 calc GR . P A 1
H64C H 0.4989 0.3050 0.4861 0.103 Uiso 0.75 1 calc GR . P A 1
O1 O 0.1872(2) 0.17465(19) 0.28297(11) 0.0398(6) Uani 1 1 d . . . . .
O2 O 0.0942(2) 0.36566(17) 0.23828(9) 0.0326(6) Uani 1 1 d . . . . .
O3 O 0.17322(18) 0.52625(16) 0.18284(10) 0.0282(5) Uani 1 1 d . . . . .
O4 O 0.27966(17) 0.54190(17) 0.26229(9) 0.0286(5) Uani 1 1 d . . . . .
O5 O 0.4190(2) 0.38632(18) 0.31434(10) 0.0360(6) Uani 1 1 d . . . . .
O6 O 0.31393(19) 0.24017(17) 0.33048(11) 0.0351(6) Uani 1 1 d . . . . .
O7 O 0.29105(19) 0.04992(17) 0.36662(10) 0.0340(6) Uani 1 1 d . . . . .
O8 O -0.0089(2) 0.2642(2) 0.33073(10) 0.0430(6) Uani 1 1 d . . . . .
O9 O -0.00596(17) 0.50037(18) 0.15800(9) 0.0317(5) Uani 1 1 d . . . . .
O10 O 0.07541(18) 0.64312(17) 0.26050(11) 0.0371(6) Uani 1 1 d . . . . .
O11 O 0.45968(18) 0.57095(18) 0.27918(10) 0.0314(5) Uani 1 1 d . . . . .
O12 O 0.3169(2) 0.32067(19) 0.41817(10) 0.0406(6) Uani 1 1 d . . . . .
C1 C 0.4118(3) 0.0957(2) 0.25293(14) 0.0286(7) Uani 1 1 d . . . . .
C1AA C 0.3968(3) 0.2257(3) -0.02436(16) 0.0369(8) Uani 1 1 d . . . . .
H1AA H 0.3891 0.1561 -0.0189 0.055 Uiso 1 1 calc GR . . . .
H1AB H 0.4719 0.2249 -0.0259 0.055 Uiso 1 1 calc GR . . . .
H1AC H 0.3729 0.2651 -0.0603 0.055 Uiso 1 1 calc GR . . . .
C2 C 0.5127(3) 0.0362(3) 0.26690(16) 0.0401(9) Uani 1 1 d . . . . .
H2 H 0.5239 0.0211 0.3056 0.048 Uiso 1 1 calc R . . . .
C3 C 0.5963(3) -0.0009(3) 0.22496(18) 0.0451(10) Uani 1 1 d . . . . .
H3 H 0.6628 -0.0395 0.2359 0.054 Uiso 1 1 calc R . . . .
C4 C 0.5829(3) 0.0183(3) 0.16660(17) 0.0405(9) Uani 1 1 d . . . . .
C5 C 0.4844(3) 0.0788(3) 0.15188(16) 0.0392(9) Uani 1 1 d . . . . .
H5 H 0.4741 0.0946 0.1130 0.047 Uiso 1 1 calc R . . . .
C6 C 0.4003(3) 0.1166(3) 0.19389(15) 0.0345(8) Uani 1 1 d . . . . .
H6 H 0.3347 0.1568 0.1825 0.041 Uiso 1 1 calc R . . . .
C7 C 0.6728(4) -0.0260(4) 0.1208(2) 0.0626(13) Uani 1 1 d . . . . .
H7A H 0.7410 -0.0462 0.1352 0.094 Uiso 1 1 calc GR . . . .
H7B H 0.6771 0.0255 0.0857 0.094 Uiso 1 1 calc GR . . . .
H7C H 0.6572 -0.0853 0.1125 0.094 Uiso 1 1 calc GR . . . .
C8 C 0.0177(3) 0.2014(2) 0.22090(14) 0.0268(7) Uani 1 1 d . . . . .
C9 C 0.0794(3) 0.1174(2) 0.19527(15) 0.0312(8) Uani 1 1 d . . . . .
H9 H 0.1455 0.0805 0.2073 0.037 Uiso 1 1 calc R . . . .
C10 C 0.0438(3) 0.0881(3) 0.15224(16) 0.0385(9) Uani 1 1 d . . . . .
H10 H 0.0864 0.0310 0.1366 0.046 Uiso 1 1 calc R . . . .
C11 C -0.0515(4) 0.1400(3) 0.13208(19) 0.0470(10) Uani 1 1 d . . . . .
C12 C -0.1164(3) 0.2232(3) 0.1583(2) 0.0524(11) Uani 1 1 d . . . . .
H12 H -0.1829 0.2588 0.1464 0.063 Uiso 1 1 calc R . . . .
C13 C -0.0816(3) 0.2527(3) 0.20204(17) 0.0397(9) Uani 1 1 d . . . . .
H13 H -0.1256 0.3078 0.2190 0.048 Uiso 1 1 calc R . . . .
C14 C -0.0877(5) 0.1110(4) 0.0828(2) 0.0820(17) Uani 1 1 d . . . . .
H14A H -0.0651 0.1531 0.0462 0.123 Uiso 1 1 calc GR . . . .
H14B H -0.1657 0.1222 0.0897 0.123 Uiso 1 1 calc GR . . . .
H14C H -0.0552 0.0393 0.0814 0.123 Uiso 1 1 calc GR . . . .
C15 C 0.1981(2) 0.3734(2) 0.11778(12) 0.0201(6) Uani 1 1 d . . . . .
C16 C 0.1566(3) 0.3185(2) 0.08892(14) 0.0249(7) Uani 1 1 d . . . . .
H16 H 0.0841 0.3145 0.1000 0.030 Uiso 1 1 calc R . . . .
C17 C 0.2202(3) 0.2698(2) 0.04442(14) 0.0259(7) Uani 1 1 d . . . . .
H17 H 0.1899 0.2332 0.0265 0.031 Uiso 1 1 calc R . . . .
C18 C 0.3286(3) 0.2745(2) 0.02584(14) 0.0253(7) Uani 1 1 d . . . . .
C19 C 0.3709(3) 0.3282(3) 0.05453(14) 0.0283(7) Uani 1 1 d . . . . .
H19 H 0.4435 0.3316 0.0433 0.034 Uiso 1 1 calc R . . . .
C20 C 0.3080(3) 0.3771(2) 0.09955(14) 0.0262(7) Uani 1 1 d . . . . .
H20 H 0.3389 0.4126 0.1178 0.031 Uiso 1 1 calc R . . . .
C21 C 0.2356(2) 0.7132(2) 0.16948(14) 0.0233(7) Uani 1 1 d . . . . .
C22 C 0.2136(3) 0.7450(3) 0.11234(15) 0.0364(8) Uani 1 1 d . . . . .
H22 H 0.1784 0.7070 0.0983 0.044 Uiso 1 1 calc R . . . .
C23 C 0.2426(3) 0.8316(3) 0.07581(16) 0.0426(10) Uani 1 1 d . . . . .
H23 H 0.2259 0.8512 0.0380 0.051 Uiso 1 1 calc R . . . .
C24 C 0.2964(3) 0.8895(3) 0.09477(16) 0.0352(8) Uani 1 1 d . . . . .
C25 C 0.3193(3) 0.8585(3) 0.15104(16) 0.0335(8) Uani 1 1 d . . . . .
H25 H 0.3556 0.8960 0.1646 0.040 Uiso 1 1 calc R . . . .
C26 C 0.2893(3) 0.7724(2) 0.18776(15) 0.0304(7) Uani 1 1 d . . . . .
H26 H 0.3056 0.7537 0.2256 0.037 Uiso 1 1 calc R . . . .
C27 C 0.3277(4) 0.9850(3) 0.05540(18) 0.0513(11) Uani 1 1 d . . . . .
H27A H 0.4056 0.9723 0.0456 0.077 Uiso 1 1 calc GR . . . .
H27B H 0.3008 1.0424 0.0754 0.077 Uiso 1 1 calc GR . . . .
H27C H 0.2965 1.0008 0.0202 0.077 Uiso 1 1 calc GR . . . .
C28 C 0.4802(2) 0.4501(2) 0.19335(14) 0.0243(7) Uani 1 1 d . . . . .
C29 C 0.5241(3) 0.3468(3) 0.18839(15) 0.0291(7) Uani 1 1 d . . . . .
H29 H 0.5138 0.2950 0.2208 0.035 Uiso 1 1 calc R . . . .
C30 C 0.5828(3) 0.3197(3) 0.13611(16) 0.0319(8) Uani 1 1 d . . . . .
H30 H 0.6113 0.2500 0.1343 0.038 Uiso 1 1 calc R . . . .
C31 C 0.5998(2) 0.3943(3) 0.08638(15) 0.0293(7) Uani 1 1 d . . . . .
C32 C 0.5553(3) 0.4972(3) 0.09087(14) 0.0288(7) Uani 1 1 d . . . . .
H32 H 0.5648 0.5487 0.0581 0.035 Uiso 1 1 calc R . . . .
C33 C 0.4972(3) 0.5249(3) 0.14263(14) 0.0270(7) Uani 1 1 d . . . . .
H33 H 0.4686 0.5947 0.1441 0.032 Uiso 1 1 calc R . . . .
C34 C 0.6658(3) 0.3655(3) 0.02989(17) 0.0448(10) Uani 1 1 d . . . . .
H34A H 0.7401 0.3676 0.0280 0.067 Uiso 1 1 calc GR . . . .
H34B H 0.6364 0.4136 -0.0026 0.067 Uiso 1 1 calc GR . . . .
H34C H 0.6629 0.2968 0.0282 0.067 Uiso 1 1 calc GR . . . .
C35 C 0.5164(3) 0.1911(3) 0.37345(15) 0.0343(8) Uani 1 1 d . . . . .
C36 C 0.5140(4) 0.0994(3) 0.41407(16) 0.0528(12) Uani 1 1 d . . . . .
H36 H 0.4474 0.0862 0.4336 0.063 Uiso 1 1 calc R . . . .
C37 C 0.6100(5) 0.0273(4) 0.4258(2) 0.0769(18) Uani 1 1 d . . . . .
H37 H 0.6067 -0.0333 0.4532 0.092 Uiso 1 1 calc R . . . .
C38 C 0.7105(5) 0.0446(5) 0.3971(3) 0.086(2) Uani 1 1 d . . . . .
C39 C 0.7141(4) 0.1331(5) 0.3550(3) 0.0790(17) Uani 1 1 d . . . . .
H39 H 0.7809 0.1440 0.3343 0.095 Uiso 1 1 calc R . . . .
C40 C 0.6181(3) 0.2066(3) 0.3432(2) 0.0556(12) Uani 1 1 d . . . . .
H40 H 0.6217 0.2662 0.3151 0.067 Uiso 1 1 calc R . . . .
C41 C 0.8156(5) -0.0354(6) 0.4101(3) 0.145(4) Uani 1 1 d . . . . .
H41A H 0.8067 -0.0683 0.4506 0.218 Uiso 1 1 calc GR . . . .
H41B H 0.8747 -0.0015 0.4018 0.218 Uiso 1 1 calc GR . . . .
H41C H 0.8315 -0.0866 0.3861 0.218 Uiso 1 1 calc GR . . . .
C42 C 0.3853(6) -0.1414(7) 0.4338(4) 0.0608(18) Uiso 0.6 1 d . . P B 1
H42A H 0.4552 -0.1394 0.4103 0.091 Uiso 0.6 1 calc GR . P B 1
H42B H 0.3803 -0.2121 0.4476 0.091 Uiso 0.6 1 calc GR . P B 1
H42C H 0.3767 -0.1089 0.4667 0.091 Uiso 0.6 1 calc GR . P B 1
C43 C 0.3318(10) -0.1383(10) 0.4451(6) 0.0608(18) Uiso 0.4 1 d . . P B 2
H43A H 0.4090 -0.1445 0.4354 0.091 Uiso 0.4 1 calc GR . P B 2
H43B H 0.3172 -0.2060 0.4548 0.091 Uiso 0.4 1 calc GR . P B 2
H43C H 0.3033 -0.1043 0.4780 0.091 Uiso 0.4 1 calc GR . P B 2
C44 C 0.1411(7) -0.0714(7) 0.4326(4) 0.0657(19) Uiso 0.6 1 d . . P B 1
H44A H 0.1370 -0.0454 0.4673 0.099 Uiso 0.6 1 calc GR . P B 1
H44B H 0.1330 -0.1414 0.4434 0.099 Uiso 0.6 1 calc GR . P B 1
H44C H 0.0840 -0.0291 0.4114 0.099 Uiso 0.6 1 calc GR . P B 1
C45 C 0.1083(10) -0.0431(11) 0.4056(6) 0.0657(19) Uiso 0.4 1 d . . P B 2
H45A H 0.0815 -0.0032 0.4361 0.099 Uiso 0.4 1 calc GR . P B 2
H45B H 0.0881 -0.1083 0.4183 0.099 Uiso 0.4 1 calc GR . P B 2
H45C H 0.0775 -0.0058 0.3711 0.099 Uiso 0.4 1 calc GR . P B 2
C46 C 0.2805(11) -0.1242(12) 0.3236(6) 0.0435(14) Uiso 0.4 1 d . . P B 2
H46A H 0.2190 -0.0890 0.3041 0.065 Uiso 0.4 1 calc GR . P B 2
H46B H 0.2807 -0.1963 0.3361 0.065 Uiso 0.4 1 calc GR . P B 2
H46C H 0.3465 -0.1167 0.2972 0.065 Uiso 0.4 1 calc GR . P B 2
C47 C 0.3070(7) -0.1315(8) 0.3222(4) 0.0435(14) Uiso 0.6 1 d . . P B 1
H47A H 0.2600 -0.0934 0.2942 0.065 Uiso 0.6 1 calc GR . P B 1
H47B H 0.2979 -0.2011 0.3342 0.065 Uiso 0.6 1 calc GR . P B 1
H47C H 0.3814 -0.1325 0.3049 0.065 Uiso 0.6 1 calc GR . P B 1
C48B C -0.0099(8) 0.4370(8) 0.3711(5) 0.063(2) Uiso 0.5 1 d . . P C 2
H48A H -0.0251 0.4674 0.4053 0.095 Uiso 0.5 1 calc R . P C 2
H48B H 0.0653 0.4317 0.3539 0.095 Uiso 0.5 1 calc R . P C 2
H48C H -0.0554 0.4798 0.3432 0.095 Uiso 0.5 1 calc R . P C 2
C49B C 0.0236(8) 0.2097(8) 0.4465(5) 0.0582(18) Uiso 0.5 1 d . . P C 2
H49A H 0.0087 0.2344 0.4826 0.087 Uiso 0.5 1 calc R . P C 2
H49B H -0.0066 0.1507 0.4521 0.087 Uiso 0.5 1 calc R . P C 2
H49C H 0.1010 0.1902 0.4343 0.087 Uiso 0.5 1 calc R . P C 2
C50B C -0.1797(8) 0.3057(8) 0.4217(4) 0.0598(18) Uiso 0.5 1 d . . P C 2
H50A H -0.2008 0.3320 0.4574 0.090 Uiso 0.5 1 calc R . P C 2
H50B H -0.2262 0.3473 0.3940 0.090 Uiso 0.5 1 calc R . P C 2
H50C H -0.1865 0.2354 0.4294 0.090 Uiso 0.5 1 calc R . P C 2
C51 C -0.1765(3) 0.5295(3) 0.09507(15) 0.0399(9) Uani 1 1 d . . . . .
H51A H -0.1481 0.4588 0.0903 0.060 Uiso 1 1 calc GR . . . .
H51B H -0.2066 0.5697 0.0609 0.060 Uiso 1 1 calc GR . . . .
H51C H -0.2325 0.5327 0.1288 0.060 Uiso 1 1 calc GR . . . .
C52 C -0.1195(3) 0.7104(3) 0.12678(19) 0.0521(11) Uani 1 1 d . . . . .
H52A H -0.1730 0.7049 0.1615 0.078 Uiso 1 1 calc GR . . . .
H52B H -0.1526 0.7594 0.0957 0.078 Uiso 1 1 calc GR . . . .
H52C H -0.0609 0.7333 0.1344 0.078 Uiso 1 1 calc GR . . . .
C53 C 0.0352(3) 0.5958(3) 0.03721(14) 0.0297(7) Uani 1 1 d . . . . .
H53A H 0.0909 0.6244 0.0436 0.045 Uiso 1 1 calc GR . . . .
H53B H -0.0006 0.6412 0.0060 0.045 Uiso 1 1 calc GR . . . .
H53C H 0.0678 0.5291 0.0268 0.045 Uiso 1 1 calc GR . . . .
C54 C 0.0286(4) 0.7203(4) 0.3655(2) 0.0580(12) Uani 1 1 d . . . . .
H54A H 0.0300 0.6515 0.3875 0.087 Uiso 1 1 calc GR . . . .
H54B H -0.0235 0.7695 0.3864 0.087 Uiso 1 1 calc GR . . . .
H54C H 0.0996 0.7338 0.3599 0.087 Uiso 1 1 calc GR . . . .
C55 C -0.1475(3) 0.7106(4) 0.30266(19) 0.0610(13) Uani 1 1 d . . . . .
H55A H -0.1655 0.7158 0.2648 0.092 Uiso 1 1 calc GR . . . .
H55B H -0.1994 0.7620 0.3222 0.092 Uiso 1 1 calc GR . . . .
H55C H -0.1493 0.6429 0.3255 0.092 Uiso 1 1 calc GR . . . .
C56 C -0.0060(4) 0.8622(3) 0.2483(2) 0.0835(18) Uani 1 1 d . . . . .
H56A H 0.0642 0.8755 0.2458 0.125 Uiso 1 1 calc GR . . . .
H56B H -0.0615 0.9140 0.2657 0.125 Uiso 1 1 calc GR . . . .
H56C H -0.0188 0.8642 0.2097 0.125 Uiso 1 1 calc GR . . . .
C57 C 0.6915(3) 0.4919(3) 0.26525(18) 0.0428(9) Uani 1 1 d . . . . .
H57A H 0.6876 0.4340 0.2970 0.064 Uiso 1 1 calc GR . . . .
H57B H 0.7582 0.5123 0.2621 0.064 Uiso 1 1 calc GR . . . .
H57C H 0.6893 0.4726 0.2294 0.064 Uiso 1 1 calc GR . . . .
C58 C 0.5668(3) 0.6323(4) 0.35187(17) 0.0507(11) Uani 1 1 d . . . . .
H58A H 0.5003 0.6825 0.3607 0.076 Uiso 1 1 calc GR . . . .
H58B H 0.6279 0.6599 0.3514 0.076 Uiso 1 1 calc GR . . . .
H58C H 0.5687 0.5703 0.3812 0.076 Uiso 1 1 calc GR . . . .
C59 C 0.5840(3) 0.7177(3) 0.22106(17) 0.0437(9) Uani 1 1 d . . . . .
H59A H 0.5934 0.6994 0.1835 0.066 Uiso 1 1 calc GR . . . .
H59B H 0.6454 0.7424 0.2234 0.066 Uiso 1 1 calc GR . . . .
H59C H 0.5185 0.7711 0.2261 0.066 Uiso 1 1 calc GR . . . .
C49A C 0.0545(8) 0.2287(8) 0.4464(5) 0.0582(18) Uiso 0.5 1 d . . P C 1
H49D H 0.0360 0.2579 0.4812 0.087 Uiso 0.5 1 calc R . P C 1
H49E H 0.0444 0.1593 0.4562 0.087 Uiso 0.5 1 calc R . P C 1
H49F H 0.1293 0.2275 0.4298 0.087 Uiso 0.5 1 calc R . P C 1
C48A C 0.0386(8) 0.4210(8) 0.3801(5) 0.063(2) Uiso 0.5 1 d . . P C 1
H48D H 0.0228 0.4485 0.4153 0.095 Uiso 0.5 1 calc R . P C 1
H48E H 0.1158 0.3938 0.3710 0.095 Uiso 0.5 1 calc R . P C 1
H48F H 0.0144 0.4750 0.3484 0.095 Uiso 0.5 1 calc R . P C 1
C50A C -0.1826(8) 0.3576(8) 0.4111(4) 0.0598(18) Uiso 0.5 1 d . . P C 1
H50D H -0.1972 0.3842 0.4465 0.090 Uiso 0.5 1 calc R . P C 1
H50E H -0.2099 0.4117 0.3802 0.090 Uiso 0.5 1 calc R . P C 1
H50F H -0.2179 0.3018 0.4170 0.090 Uiso 0.5 1 calc R . P C 1


_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
Si1 O1 1.611(2) . ?
Si1 O6 1.617(2) . ?
Si1 O7 1.613(2) . ?
Si1 C1 1.847(3) . ?
Si2 O1 1.609(2) . ?
Si2 O2 1.619(2) . ?
Si2 O8 1.598(2) . ?
Si2 C8 1.855(3) . ?
Si3 O2 1.612(2) . ?
Si3 O3 1.614(2) . ?
Si3 O9 1.607(2) . ?
Si3 C15 1.857(3) . ?
Si4 O3 1.611(2) . ?
Si4 O4 1.615(2) . ?
Si4 O10 1.605(2) . ?
Si4 C21 1.853(3) . ?
Si5 O4 1.616(2) . ?
Si5 O5 1.608(2) . ?
Si5 O11 1.611(2) . ?
Si5 C28 1.853(3) . ?
Si6 O5 1.606(2) . ?
Si6 O6 1.612(2) . ?
Si6 O12 1.602(2) . ?
Si6 C35 1.849(4) . ?
Si7 O7 1.644(3) . ?
Si7 C42 1.939(8) . ?
Si7 C43 1.688(12) . ?
Si7 C44 1.801(8) . ?
Si7 C45 2.007(12) . ?
Si7 C46 1.823(16) . ?
Si7 C47 1.863(10) . ?
Si8 O8 1.640(3) . ?
Si8 C48B 1.793(10) . ?
Si8 C49B 1.796(11) . ?
Si8 C50B 1.846(10) . ?
Si8 C49A 1.900(11) . ?
Si8 C48A 1.954(10) . ?
Si8 C50A 1.812(10) . ?
Si9 O9 1.644(2) . ?
Si9 C51 1.847(4) . ?
Si9 C52 1.857(4) . ?
Si9 C53 1.853(3) . ?
Si10 O10 1.638(2) . ?
Si10 C54 1.833(4) . ?
Si10 C55 1.841(4) . ?
Si10 C56 1.860(4) . ?
Si11 O11 1.644(2) . ?
Si11 C57 1.860(4) . ?
Si11 C58 1.847(4) . ?
Si11 C59 1.855(4) . ?
Si12 C62 1.808(15) . ?
Si12 C65 1.838(17) . ?
Si12 C60 1.856(15) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
Si13 C61 1.819(10) . ?
Si13 C63 1.853(8) . ?
Si13 C64 1.851(8) . ?
Si13 O12 1.681(4) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C1 C2 1.396(5) . ?
C1 C6 1.399(5) . ?
C1AA H1AA 0.9600 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C1AA C18 1.502(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.378(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(5) . ?
C4 C5 1.380(5) . ?
C4 C7 1.513(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(5) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.396(4) . ?
C8 C13 1.394(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.364(5) . ?
C11 C12 1.405(6) . ?
C11 C14 1.520(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.397(5) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.396(4) . ?
C15 C20 1.403(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.390(4) . ?
C18 C19 1.387(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.388(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(5) . ?
C21 C26 1.390(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.385(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.385(5) . ?
C24 C25 1.376(5) . ?
C24 C27 1.515(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(4) . ?
C26 H26 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.393(4) . ?
C28 C33 1.406(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.387(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.389(5) . ?
C31 C32 1.387(5) . ?
C31 C34 1.506(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.377(4) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.394(5) . ?
C35 C40 1.401(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.390(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(8) . ?
C38 C39 1.381(8) . ?
C38 C41 1.530(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.399(6) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48B H48A 0.9600 . ?
C48B H48B 0.9600 . ?
C48B H48C 0.9600 . ?
C49B H49A 0.9600 . ?
C49B H49B 0.9600 . ?
C49B H49C 0.9600 . ?
C50B H50A 0.9600 . ?
C50B H50B 0.9600 . ?
C50B H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C49A H49D 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?
C48A H48D 0.9600 . ?
C48A H48E 0.9600 . ?
C48A H48F 0.9600 . ?
C50A H50D 0.9600 . ?
C50A H50E 0.9600 . ?
C50A H50F 0.9600 . ?

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
O1 Si1 O6 108.28(13) . . ?
O1 Si1 O7 109.72(14) . . ?
O1 Si1 C1 108.14(15) . . ?
O6 Si1 C1 112.12(14) . . ?
O7 Si1 O6 108.21(13) . . ?
O7 Si1 C1 110.34(13) . . ?
O1 Si2 O2 108.94(14) . . ?
O1 Si2 C8 107.20(14) . . ?
O2 Si2 C8 109.13(13) . . ?
O8 Si2 O1 110.43(14) . . ?
O8 Si2 O2 109.06(13) . . ?
O8 Si2 C8 112.01(14) . . ?
O2 Si3 O3 108.83(12) . . ?
O2 Si3 C15 112.46(12) . . ?
O3 Si3 C15 107.18(13) . . ?
O9 Si3 O2 108.21(13) . . ?
O9 Si3 O3 110.07(13) . . ?
O9 Si3 C15 110.09(13) . . ?
O3 Si4 O4 109.96(12) . . ?
O3 Si4 C21 108.49(13) . . ?
O4 Si4 C21 109.54(13) . . ?
O10 Si4 O3 109.14(13) . . ?
O10 Si4 O4 109.26(13) . . ?
O10 Si4 C21 110.45(13) . . ?
O4 Si5 C28 112.74(13) . . ?
O5 Si5 O4 109.16(12) . . ?
O5 Si5 O11 109.26(13) . . ?
O5 Si5 C28 108.43(14) . . ?
O11 Si5 O4 106.78(12) . . ?
O11 Si5 C28 110.41(13) . . ?
O5 Si6 O6 109.29(13) . . ?
O5 Si6 C35 107.86(16) . . ?
O6 Si6 C35 111.40(14) . . ?
O12 Si6 O5 109.51(14) . . ?
O12 Si6 O6 107.53(14) . . ?
O12 Si6 C35 111.22(14) . . ?
O7 Si7 C42 103.8(3) . . ?
O7 Si7 C43 113.7(5) . . ?
O7 Si7 C44 112.3(3) . . ?
O7 Si7 C45 102.9(4) . . ?
O7 Si7 C46 110.5(5) . . ?
O7 Si7 C47 109.1(3) . . ?
C43 Si7 C45 112.1(6) . . ?
C43 Si7 C46 120.8(7) . . ?
C44 Si7 C42 108.6(4) . . ?
C44 Si7 C47 117.6(4) . . ?
C46 Si7 C45 93.5(6) . . ?
C47 Si7 C42 104.2(4) . . ?
O8 Si8 C48B 106.4(4) . . ?
O8 Si8 C49B 107.4(4) . . ?
O8 Si8 C50B 105.7(3) . . ?
O8 Si8 C49A 111.8(4) . . ?
O8 Si8 C48A 108.9(3) . . ?
O8 Si8 C50A 110.7(3) . . ?
C48B Si8 C49B 123.7(5) . . ?
C48B Si8 C50B 115.7(5) . . ?
C49B Si8 C50B 96.4(5) . . ?
C49A Si8 C48A 89.2(4) . . ?
C50A Si8 C49A 122.9(5) . . ?
C50A Si8 C48A 110.9(4) . . ?
O9 Si9 C51 107.17(15) . . ?
O9 Si9 C52 108.51(17) . . ?
O9 Si9 C53 109.84(13) . . ?
C51 Si9 C52 111.36(19) . . ?
C51 Si9 C53 111.60(16) . . ?
C53 Si9 C52 108.31(18) . . ?
O10 Si10 C54 108.90(18) . . ?
O10 Si10 C55 107.65(18) . . ?
O10 Si10 C56 109.26(17) . . ?
C54 Si10 C55 110.8(2) . . ?
C54 Si10 C56 110.8(2) . . ?
C55 Si10 C56 109.3(2) . . ?
O11 Si11 C57 109.62(15) . . ?
O11 Si11 C58 107.77(15) . . ?
O11 Si11 C59 107.98(15) . . ?
C58 Si11 C57 110.7(2) . . ?
C58 Si11 C59 110.38(19) . . ?
C59 Si11 C57 110.34(18) . . ?
C62 Si12 C65 113.7(10) . . ?
C62 Si12 C60 110.1(10) . . ?
C65 Si12 C60 106.3(9) . . ?
Si12 C62 H62A 109.5 . . ?
Si12 C62 H62B 109.5 . . ?
Si12 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
Si12 C65 H65A 109.5 . . ?
Si12 C65 H65B 109.5 . . ?
Si12 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
Si12 C60 H60A 109.5 . . ?
Si12 C60 H60B 109.5 . . ?
Si12 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 Si13 C63 112.2(4) . . ?
C61 Si13 C64 111.7(4) . . ?
C64 Si13 C63 107.3(5) . . ?
O12 Si13 C61 105.1(5) . . ?
O12 Si13 C63 110.0(3) . . ?
O12 Si13 C64 110.7(3) . . ?
Si13 C61 H61A 109.5 . . ?
Si13 C61 H61B 109.5 . . ?
Si13 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
Si13 C63 H63A 109.5 . . ?
Si13 C63 H63B 109.5 . . ?
Si13 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
Si13 C64 H64A 109.5 . . ?
Si13 C64 H64B 109.5 . . ?
Si13 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
Si2 O1 Si1 152.56(17) . . ?
Si3 O2 Si2 145.11(15) . . ?
Si4 O3 Si3 149.68(16) . . ?
Si4 O4 Si5 144.96(15) . . ?
Si6 O5 Si5 158.90(17) . . ?
Si6 O6 Si1 147.26(16) . . ?
Si1 O7 Si7 141.85(16) . . ?
Si2 O8 Si8 145.91(18) . . ?
Si3 O9 Si9 142.44(15) . . ?
Si4 O10 Si10 150.90(16) . . ?
Si5 O11 Si11 145.02(16) . . ?
Si6 O12 Si13 134.8(3) . . ?
C2 C1 Si1 121.5(3) . . ?
C2 C1 C6 116.4(3) . . ?
C6 C1 Si1 122.1(3) . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C18 C1AA H1AA 109.5 . . ?
C18 C1AA H1AB 109.5 . . ?
C18 C1AA H1AC 109.5 . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 121.9(3) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.1(4) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C7 121.4(4) . . ?
C5 C4 C3 117.6(3) . . ?
C5 C4 C7 121.0(4) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(4) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.5(3) . . ?
C5 C6 H6 119.2 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 Si2 121.6(3) . . ?
C13 C8 Si2 120.9(3) . . ?
C13 C8 C9 117.0(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(3) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 118.9 . . ?
C11 C10 C9 122.2(4) . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C12 117.7(4) . . ?
C10 C11 C14 122.2(4) . . ?
C12 C11 C14 120.1(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 121.5(4) . . ?
C8 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Si3 122.0(2) . . ?
C16 C15 C20 117.0(3) . . ?
C20 C15 Si3 121.0(2) . . ?
C15 C16 H16 119.1 . . ?
C17 C16 C15 121.8(3) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 H17 119.4 . . ?
C16 C17 C18 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C1AA 121.5(3) . . ?
C19 C18 C1AA 121.1(3) . . ?
C19 C18 C17 117.4(3) . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 121.9(3) . . ?
C20 C19 H19 119.0 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C22 C21 Si4 122.4(2) . . ?
C26 C21 Si4 121.0(2) . . ?
C26 C21 C22 116.5(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(3) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.9(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C27 121.4(4) . . ?
C25 C24 C23 117.9(3) . . ?
C25 C24 C27 120.7(3) . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 H26 119.1 . . ?
C25 C26 C21 121.7(3) . . ?
C25 C26 H26 119.1 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 Si5 122.1(2) . . ?
C29 C28 C33 116.7(3) . . ?
C33 C28 Si5 121.2(2) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(3) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.4(3) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C34 121.7(3) . . ?
C32 C31 C30 117.4(3) . . ?
C32 C31 C34 120.9(3) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.6(3) . . ?
C33 C32 H32 119.2 . . ?
C28 C33 H33 119.3 . . ?
C32 C33 C28 121.4(3) . . ?
C32 C33 H33 119.3 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 Si6 120.3(3) . . ?
C36 C35 C40 118.0(4) . . ?
C40 C35 Si6 121.7(3) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 120.9(5) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(5) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C41 120.4(6) . . ?
C39 C38 C37 119.0(5) . . ?
C39 C38 C41 120.5(7) . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.6(5) . . ?
C40 C39 H39 119.7 . . ?
C35 C40 H40 119.7 . . ?
C39 C40 C35 120.6(5) . . ?
C39 C40 H40 119.7 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si7 C42 H42A 109.5 . . ?
Si7 C42 H42B 109.5 . . ?
Si7 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si7 C43 H43A 109.5 . . ?
Si7 C43 H43B 109.5 . . ?
Si7 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si7 C44 H44A 109.5 . . ?
Si7 C44 H44B 109.5 . . ?
Si7 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si7 C45 H45A 109.5 . . ?
Si7 C45 H45B 109.5 . . ?
Si7 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si7 C46 H46A 109.5 . . ?
Si7 C46 H46B 109.5 . . ?
Si7 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si7 C47 H47A 109.5 . . ?
Si7 C47 H47B 109.5 . . ?
Si7 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si8 C48B H48A 109.5 . . ?
Si8 C48B H48B 109.5 . . ?
Si8 C48B H48C 109.5 . . ?
H48A C48B H48B 109.5 . . ?
H48A C48B H48C 109.5 . . ?
H48B C48B H48C 109.5 . . ?
Si8 C49B H49A 109.5 . . ?
Si8 C49B H49B 109.5 . . ?
Si8 C49B H49C 109.5 . . ?
H49A C49B H49B 109.5 . . ?
H49A C49B H49C 109.5 . . ?
H49B C49B H49C 109.5 . . ?
Si8 C50B H50A 109.5 . . ?
Si8 C50B H50B 109.5 . . ?
Si8 C50B H50C 109.5 . . ?
H50A C50B H50B 109.5 . . ?
H50A C50B H50C 109.5 . . ?
H50B C50B H50C 109.5 . . ?
Si9 C51 H51A 109.5 . . ?
Si9 C51 H51B 109.5 . . ?
Si9 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si9 C52 H52A 109.5 . . ?
Si9 C52 H52B 109.5 . . ?
Si9 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si9 C53 H53A 109.5 . . ?
Si9 C53 H53B 109.5 . . ?
Si9 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si10 C54 H54A 109.5 . . ?
Si10 C54 H54B 109.5 . . ?
Si10 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Si10 C55 H55A 109.5 . . ?
Si10 C55 H55B 109.5 . . ?
Si10 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
Si10 C56 H56A 109.5 . . ?
Si10 C56 H56B 109.5 . . ?
Si10 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si11 C57 H57A 109.5 . . ?
Si11 C57 H57B 109.5 . . ?
Si11 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si11 C58 H58A 109.5 . . ?
Si11 C58 H58B 109.5 . . ?
Si11 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si11 C59 H59A 109.5 . . ?
Si11 C59 H59B 109.5 . . ?
Si11 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si8 C49A H49D 109.5 . . ?
Si8 C49A H49E 109.5 . . ?
Si8 C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
Si8 C48A H48D 109.5 . . ?
Si8 C48A H48E 109.5 . . ?
Si8 C48A H48F 109.5 . . ?
H48D C48A H48E 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
Si8 C50A H50D 109.5 . . ?
Si8 C50A H50E 109.5 . . ?
Si8 C50A H50F 109.5 . . ?
H50D C50A H50E 109.5 . . ?
H50D C50A H50F 109.5 . . ?
H50E C50A H50F 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
Si1 C1 C2 C3 177.8(3) . . . . ?
Si1 C1 C6 C5 -177.5(3) . . . . ?
Si2 C8 C9 C10 -171.2(3) . . . . ?
Si2 C8 C13 C12 170.7(3) . . . . ?
Si3 C15 C16 C17 178.0(2) . . . . ?
Si3 C15 C20 C19 -177.7(2) . . . . ?
Si4 C21 C22 C23 175.8(3) . . . . ?
Si4 C21 C26 C25 -176.5(3) . . . . ?
Si5 C28 C29 C30 -176.9(2) . . . . ?
Si5 C28 C33 C32 177.2(2) . . . . ?
Si6 C35 C36 C37 -179.4(3) . . . . ?
Si6 C35 C40 C39 179.9(3) . . . . ?
C61 Si13 O12 Si6 -160.7(4) . . . . ?
C63 Si13 O12 Si6 78.3(4) . . . . ?
C64 Si13 O12 Si6 -40.0(5) . . . . ?
O1 Si1 O6 Si6 -179.3(3) . . . . ?
O1 Si1 O7 Si7 58.5(3) . . . . ?
O1 Si1 C1 C2 -162.4(3) . . . . ?
O1 Si1 C1 C6 15.9(3) . . . . ?
O1 Si2 O2 Si3 97.4(3) . . . . ?
O1 Si2 O8 Si8 71.2(3) . . . . ?
O1 Si2 C8 C9 -7.9(3) . . . . ?
O1 Si2 C8 C13 180.0(3) . . . . ?
O2 Si2 O1 Si1 55.3(4) . . . . ?
O2 Si2 O8 Si8 -48.5(4) . . . . ?
O2 Si2 C8 C9 109.9(3) . . . . ?
O2 Si2 C8 C13 -62.2(3) . . . . ?
O2 Si3 O3 Si4 -40.1(3) . . . . ?
O2 Si3 O9 Si9 -176.2(2) . . . . ?
O2 Si3 C15 C16 79.5(3) . . . . ?
O2 Si3 C15 C20 -102.5(3) . . . . ?
O3 Si3 O2 Si2 -158.6(3) . . . . ?
O3 Si3 O9 Si9 65.0(3) . . . . ?
O3 Si3 C15 C16 -161.0(2) . . . . ?
O3 Si3 C15 C20 17.0(3) . . . . ?
O3 Si4 O4 Si5 68.2(3) . . . . ?
O3 Si4 O10 Si10 -149.2(4) . . . . ?
O3 Si4 C21 C22 24.9(3) . . . . ?
O3 Si4 C21 C26 -158.8(2) . . . . ?
O4 Si4 O3 Si3 89.8(3) . . . . ?
O4 Si4 O10 Si10 90.5(4) . . . . ?
O4 Si4 C21 C22 144.9(3) . . . . ?
O4 Si4 C21 C26 -38.7(3) . . . . ?
O4 Si5 O5 Si6 27.6(5) . . . . ?
O4 Si5 O11 Si11 -164.2(3) . . . . ?
O4 Si5 C28 C29 -114.3(3) . . . . ?
O4 Si5 C28 C33 68.0(3) . . . . ?
O5 Si5 O4 Si4 -142.6(2) . . . . ?
O5 Si5 O11 Si11 77.9(3) . . . . ?
O5 Si5 C28 C29 6.7(3) . . . . ?
O5 Si5 C28 C33 -171.0(2) . . . . ?
O5 Si6 O6 Si1 122.7(3) . . . . ?
O5 Si6 O12 Si13 -45.2(3) . . . . ?
O5 Si6 C35 C36 175.7(3) . . . . ?
O5 Si6 C35 C40 -6.2(4) . . . . ?
O6 Si1 O1 Si2 -11.3(4) . . . . ?
O6 Si1 O7 Si7 176.5(2) . . . . ?
O6 Si1 C1 C2 78.3(3) . . . . ?
O6 Si1 C1 C6 -103.4(3) . . . . ?
O6 Si6 O5 Si5 30.3(5) . . . . ?
O6 Si6 O12 Si13 -163.9(2) . . . . ?
O6 Si6 C35 C36 -64.4(3) . . . . ?
O6 Si6 C35 C40 113.8(3) . . . . ?
O7 Si1 O1 Si2 106.6(4) . . . . ?
O7 Si1 O6 Si6 61.8(3) . . . . ?
O7 Si1 C1 C2 -42.4(3) . . . . ?
O7 Si1 C1 C6 135.9(3) . . . . ?
O8 Si2 O1 Si1 -64.4(4) . . . . ?
O8 Si2 O2 Si3 -142.0(3) . . . . ?
O8 Si2 C8 C9 -129.2(3) . . . . ?
O8 Si2 C8 C13 58.7(3) . . . . ?
O9 Si3 O2 Si2 81.8(3) . . . . ?
O9 Si3 O3 Si4 78.3(3) . . . . ?
O9 Si3 C15 C16 -41.3(3) . . . . ?
O9 Si3 C15 C20 136.7(2) . . . . ?
O10 Si4 O3 Si3 -30.0(3) . . . . ?
O10 Si4 O4 Si5 -172.0(2) . . . . ?
O10 Si4 C21 C22 -94.7(3) . . . . ?
O10 Si4 C21 C26 81.6(3) . . . . ?
O11 Si5 O4 Si4 99.4(3) . . . . ?
O11 Si5 O5 Si6 144.0(5) . . . . ?
O11 Si5 C28 C29 126.4(3) . . . . ?
O11 Si5 C28 C33 -51.3(3) . . . . ?
O12 Si6 O5 Si5 -87.3(5) . . . . ?
O12 Si6 O6 Si1 -118.5(3) . . . . ?
O12 Si6 C35 C36 55.6(3) . . . . ?
O12 Si6 C35 C40 -126.3(3) . . . . ?
C1 Si1 O1 Si2 -133.0(4) . . . . ?
C1 Si1 O6 Si6 -60.1(4) . . . . ?
C1 Si1 O7 Si7 -60.5(3) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C1AA C18 C19 C20 177.5(3) . . . . ?
C2 C1 C6 C5 0.9(5) . . . . ?
C2 C3 C4 C5 2.2(6) . . . . ?
C2 C3 C4 C7 -177.4(4) . . . . ?
C3 C4 C5 C6 -1.9(5) . . . . ?
C4 C5 C6 C1 0.4(5) . . . . ?
C6 C1 C2 C3 -0.6(5) . . . . ?
C7 C4 C5 C6 177.7(3) . . . . ?
C8 Si2 O1 Si1 173.3(4) . . . . ?
C8 Si2 O2 Si3 -19.4(3) . . . . ?
C8 Si2 O8 Si8 -169.4(3) . . . . ?
C8 C9 C10 C11 1.1(5) . . . . ?
C9 C8 C13 C12 -1.8(5) . . . . ?
C9 C10 C11 C12 -2.7(6) . . . . ?
C9 C10 C11 C14 177.0(4) . . . . ?
C10 C11 C12 C13 2.0(6) . . . . ?
C11 C12 C13 C8 0.2(6) . . . . ?
C13 C8 C9 C10 1.2(5) . . . . ?
C14 C11 C12 C13 -177.6(4) . . . . ?
C15 Si3 O2 Si2 -40.0(3) . . . . ?
C15 Si3 O3 Si4 -162.0(3) . . . . ?
C15 Si3 O9 Si9 -52.9(3) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C16 C15 C20 C19 0.4(4) . . . . ?
C16 C17 C18 C1AA -177.2(3) . . . . ?
C16 C17 C18 C19 1.2(4) . . . . ?
C17 C18 C19 C20 -0.9(5) . . . . ?
C18 C19 C20 C15 0.1(5) . . . . ?
C20 C15 C16 C17 -0.1(4) . . . . ?
C21 Si4 O3 Si3 -150.4(3) . . . . ?
C21 Si4 O4 Si5 -50.9(3) . . . . ?
C21 Si4 O10 Si10 -30.0(4) . . . . ?
C21 C22 C23 C24 0.8(6) . . . . ?
C22 C21 C26 C25 0.0(5) . . . . ?
C22 C23 C24 C25 -0.3(6) . . . . ?
C22 C23 C24 C27 -179.4(4) . . . . ?
C23 C24 C25 C26 -0.3(5) . . . . ?
C24 C25 C26 C21 0.4(5) . . . . ?
C26 C21 C22 C23 -0.7(5) . . . . ?
C27 C24 C25 C26 178.8(3) . . . . ?
C28 Si5 O4 Si4 -22.0(3) . . . . ?
C28 Si5 O5 Si6 -95.6(5) . . . . ?
C28 Si5 O11 Si11 -41.3(3) . . . . ?
C28 C29 C30 C31 -0.4(5) . . . . ?
C29 C28 C33 C32 -0.6(5) . . . . ?
C29 C30 C31 C32 -0.4(5) . . . . ?
C29 C30 C31 C34 178.4(3) . . . . ?
C30 C31 C32 C33 0.6(5) . . . . ?
C31 C32 C33 C28 -0.1(5) . . . . ?
C33 C28 C29 C30 0.8(5) . . . . ?
C34 C31 C32 C33 -178.2(3) . . . . ?
C35 Si6 O5 Si5 151.5(5) . . . . ?
C35 Si6 O6 Si1 3.6(4) . . . . ?
C35 Si6 O12 Si13 73.9(3) . . . . ?
C35 C36 C37 C38 -0.3(7) . . . . ?
C36 C35 C40 C39 -1.9(6) . . . . ?
C36 C37 C38 C39 -2.3(8) . . . . ?
C36 C37 C38 C41 -179.7(5) . . . . ?
C37 C38 C39 C40 2.8(8) . . . . ?
C38 C39 C40 C35 -0.7(8) . . . . ?
C40 C35 C36 C37 2.4(6) . . . . ?
C41 C38 C39 C40 -179.8(5) . . . . ?
C42 Si7 O7 Si1 133.4(4) . . . . ?
C43 Si7 O7 Si1 151.9(5) . . . . ?
C44 Si7 O7 Si1 -109.4(4) . . . . ?
C45 Si7 O7 Si1 -86.6(5) . . . . ?
C46 Si7 O7 Si1 12.2(6) . . . . ?
C47 Si7 O7 Si1 22.8(4) . . . . ?
C48B Si8 O8 Si2 40.9(5) . . . . ?
C49B Si8 O8 Si2 -93.5(5) . . . . ?
C50B Si8 O8 Si2 164.4(4) . . . . ?
C51 Si9 O9 Si3 136.2(3) . . . . ?
C52 Si9 O9 Si3 -103.5(3) . . . . ?
C53 Si9 O9 Si3 14.7(3) . . . . ?
C54 Si10 O10 Si4 -83.8(4) . . . . ?
C55 Si10 O10 Si4 156.0(4) . . . . ?
C56 Si10 O10 Si4 37.4(5) . . . . ?
C57 Si11 O11 Si5 -11.7(3) . . . . ?
C58 Si11 O11 Si5 -132.2(3) . . . . ?
C59 Si11 O11 Si5 108.6(3) . . . . ?
C49A Si8 O8 Si2 -76.9(5) . . . . ?
C48A Si8 O8 Si2 20.1(5) . . . . ?
C50A Si8 O8 Si2 142.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_aatol
_database_code_depnum_ccdc_archive 'CCDC 1442411'
_audit_update_record             
;
2016-02-12 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_audit_creation_date             2016-01-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C94.4 H115.4 Cu4 Na4 O29.2 Si12, 0.6(C2 H6 O)'
_chemical_formula_sum            'C95.60 H119 Cu4 Na4 O29.80 Si12'
_chemical_formula_weight         2428.10
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   24.6412(9)
_cell_length_b                   19.7915(7)
_cell_length_c                   27.4630(10)
_cell_angle_alpha                90
_cell_angle_beta                 113.730(2)
_cell_angle_gamma                90
_cell_volume                     12260.9(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    120
_cell_measurement_theta_max      70.581
_cell_measurement_theta_min      3.024
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.604
_exptl_absorpt_correction_T_max  0.8644
_exptl_absorpt_correction_T_min  0.5875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1639 before and 0.0830 after correction.
The Ratio of minimum to maximum transmission is 0.6797.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5036
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.928
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49439
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         65.996
_diffrn_reflns_theta_min         2.970
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7632
_reflns_number_total             10296
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.510
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         10296
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0883
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1478P)²+131.9086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2450
_refine_ls_wR_factor_ref         0.2771
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O5S-H5S
 0.87 with sigma of 0.01
 C1S-C2S
 1.52 with sigma of 0.01
 O1S-C1S
 1.4 with sigma of 0.01
 O8S-H8S
 0.87 with sigma of 0.01
 O8S-C10S
 2.2 with sigma of 0.01
 O3S-H3S
 0.87 with sigma of 0.01
 O2S-H2S
 0.87 with sigma of 0.01
 C12S-C11S
 1.52 with sigma of 0.01
 C6S-C5S
 1.52 with sigma of 0.01
 Na4-H5S
 2.918979 with sigma of 0.02
 C9S-H8S
 1.910352 with sigma of 0.02
 Na4-H8S
 3.225358 with sigma of 0.02
 C5S-H3S
 1.890285 with sigma of 0.02
 Na4-H3S
 2.749582 with sigma of 0.02
 C11S-H5S
 1.882849 with sigma of 0.02
 C3S-H2S
 1.886573 with sigma of 0.02
 Na2-H2S
 3.167551 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O7S) = Uanis(O8S)
4. Rigid body (RIGU) restrains
 Na1, C1S, O1S, C2S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Na4, C7S, C8S, O7S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O3S, C6S, C5S, O4S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Na2, O2S, C3S, C4S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Na4(0.6) Na2(0.5) Na3(0.4) Na1(0.5) O5S(0.5) H5S(0.5) C1S(0.5)
 H1SA(0.5) H1SB(0.5) O1S(0.5) H1S(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) H2SC(0.5)
 O2S(0.5) H2S(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5)
 H4SC(0.5) O3S(0.3) H3S(0.3) C6S(0.6) H6SA(0.6) H6SB(0.6) H6SC(0.6) C5S(0.6)
 H5SA(0.3) H5SB(0.3) H5SC(0.3) H5SD(0.3) O4S(0.3) H4S(0.4) C7S(0.3) H7SA(0.3)
 H7SB(0.3) C8S(0.3) H8SA(0.3) H8SB(0.3) H8SC(0.3) O7S(0.3) H7S(0.3) C11S(0.7)
 H11A(0.5) H11B(0.5) H11C(0.2) H11D(0.2) C12S(0.7) H12A(0.7) H12B(0.7)
 H12C(0.7) O8S(0.3) H8S(0.3) O6S(0.2) H6S(0.2) C10S(0.3) H10A(0.3) H10B(0.3)
 H10C(0.3) C9S(0.3) H9SA(0.3) H9SB(0.3)
6.a Riding coordinates:
 O1S(H1S), O2S(H2S), O3S(H3S), O4S(H4S), O7S(H7S), O8S(H8S), O6S(H6S)
6.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB), C3S(H3SA,H3SB), C5S(H5SA,H5SB), C5S(H5SC,H5SD), C7S(H7SA,
 H7SB), C11S(H11A,H11B), C11S(H11C,H11D), C9S(H9SA,H9SB)
6.c Me refined with riding coordinates:
 C28(H28A,H28B,H28C), C4S(H4SA,H4SB,H4SC), C6S(H6SA,H6SB,H6SC), C8S(H8SA,H8SB,
 H8SC), C12S(H12A,H12B,H12C), C10S(H10A,H10B,H10C)
6.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C16(H16), C20(H20), C34(H34), C5(H5), C23(H23), C6(H6), C19(H19),
 C17(H17), C30(H30), C40(H40), C38(H38), C31(H31), C41(H41), C33(H33), C3(H3),
 C10(H10), C12(H12), C27(H27), C37(H37), C24(H24), C13(H13), C2(H2), C26(H26)
6.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C42(H42A,H42B,H42C), C7(H7A,H7B,H7C), C35(H35A,H35B,
 H35C), C21(H21A,H21B,H21C), C2S(H2SA,H2SB,H2SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu2 Cu 0.04841(4) 0.86105(4) 0.20340(4) 0.0344(3) Uani 1 1 d . . . . .
Cu1 Cu -0.04680(4) 0.96685(4) 0.16688(4) 0.0335(3) Uani 1 1 d . . . . .
Si1 Si 0.00073(8) 1.11973(9) 0.19503(7) 0.0352(4) Uani 1 1 d . . . . .
Si3 Si 0.18083(7) 0.92057(9) 0.26431(7) 0.0360(4) Uani 1 1 d . . . . .
Si2 Si 0.08619(7) 1.01289(8) 0.20059(7) 0.0323(4) Uani 1 1 d . . . . .
Si4 Si -0.17892(8) 0.90914(9) 0.12622(7) 0.0365(4) Uani 1 1 d . . . . .
Si5 Si -0.08559(8) 0.81250(9) 0.13068(7) 0.0382(4) Uani 1 1 d . . . . .
Si6 Si -0.00024(9) 0.70897(9) 0.19510(8) 0.0414(5) Uani 1 1 d . . . . .
O4 O 0.03951(18) 0.9590(2) 0.20485(17) 0.0356(10) Uani 1 1 d . . . . .
O10 O -0.03687(19) 0.8691(2) 0.16157(18) 0.0407(10) Uani 1 1 d . . . . .
O8 O -0.13045(19) 0.9655(2) 0.13367(18) 0.0395(10) Uani 1 1 d . . . . .
O6 O 0.1328(2) 0.8643(2) 0.23396(19) 0.0431(11) Uani 1 1 d . . . . .
O3 O 0.06843(19) 1.0899(2) 0.21087(17) 0.0360(10) Uani 1 1 d . . . . .
O1 O 0.0000 1.1502(3) 0.2500 0.0400(15) Uani 1 2 d S T P . .
O12 O 0.0489(2) 0.7654(2) 0.20344(17) 0.0413(11) Uani 1 1 d . . . . .
O9 O -0.1494(2) 0.8329(2) 0.13081(19) 0.0420(11) Uani 1 1 d . . . . .
O11 O -0.0669(2) 0.7408(2) 0.16240(19) 0.0453(11) Uani 1 1 d . . . . .
O7 O 0.20631(19) 0.9137(2) 0.32899(17) 0.0421(11) Uani 1 1 d . . . . .
O5 O 0.15118(19) 0.9967(2) 0.24732(17) 0.0381(10) Uani 1 1 d . . . . .
O2 O -0.0470(2) 1.0626(2) 0.1682(2) 0.0461(12) Uani 1 1 d . . . . .
O13 O 0.0000 0.6786(3) 0.2500 0.0526(19) Uani 1 2 d S T P B .
C1 C -0.0154(3) 1.1940(3) 0.1498(3) 0.0396(15) Uani 1 1 d . . . . .
C11 C 0.0885(4) 1.0009(4) 0.0312(3) 0.0529(19) Uani 1 1 d . . . . .
C8 C 0.0884(3) 1.0088(3) 0.1337(3) 0.0391(15) Uani 1 1 d . . . . .
C9 C 0.0655(6) 0.9558(5) 0.1004(4) 0.087(4) Uani 1 1 d . . . . .
H9 H 0.0490 0.9192 0.1123 0.105 Uiso 1 1 calc R . . . .
C15 C 0.2477(3) 0.9154(3) 0.2489(3) 0.0397(15) Uani 1 1 d . . . . .
C29 C -0.0940(3) 0.7972(3) 0.0615(3) 0.0444(16) Uani 1 1 d . . . . .
C22 C -0.2412(3) 0.9185(4) 0.0603(3) 0.0437(16) Uani 1 1 d . . . A -1
C25 C -0.3295(3) 0.9435(5) -0.0426(3) 0.057(2) Uani 1 1 d . . . A -1
C36 C 0.0133(3) 0.6349(4) 0.1593(3) 0.0483(18) Uani 1 1 d . . . . .
C16 C 0.2514(4) 0.9461(5) 0.2049(4) 0.067(2) Uani 1 1 d . . . . .
H16 H 0.2184 0.9711 0.1812 0.080 Uiso 1 1 calc R . . . .
C20 C 0.2986(3) 0.8823(4) 0.2831(3) 0.0505(18) Uani 1 1 d . . . . .
H20 H 0.2987 0.8617 0.3144 0.061 Uiso 1 1 calc R . . . .
C34 C -0.1437(4) 0.7645(5) 0.0254(4) 0.064(2) Uani 1 1 d . . . . .
H34 H -0.1759 0.7551 0.0351 0.077 Uiso 1 1 calc R . . . .
C5 C -0.0223(4) 1.3159(4) 0.1340(3) 0.055(2) Uani 1 1 d . . . . .
H5 H -0.0128 1.3602 0.1482 0.066 Uiso 1 1 calc R . . . .
C23 C -0.2292(4) 0.9165(5) 0.0150(3) 0.064(2) Uani 1 1 d . . . A -1
H23 H -0.1900 0.9063 0.0187 0.077 Uiso 1 1 calc R . . A -1
C6 C -0.0041(3) 1.2604(4) 0.1678(3) 0.0459(16) Uani 1 1 d . . . . .
H6 H 0.0171 1.2681 0.2048 0.055 Uiso 1 1 calc R . . . .
C19 C 0.3487(3) 0.8785(4) 0.2731(3) 0.058(2) Uani 1 1 d . . . . .
H19 H 0.3823 0.8550 0.2973 0.070 Uiso 1 1 calc R . . . .
C14 C 0.0875(5) 0.9979(5) -0.0239(3) 0.072(3) Uani 1 1 d . . . . .
H14A H 0.1222 0.9728 -0.0230 0.108 Uiso 1 1 calc GR . . . .
H14B H 0.0883 1.0438 -0.0368 0.108 Uiso 1 1 calc GR . . . .
H14C H 0.0513 0.9750 -0.0477 0.108 Uiso 1 1 calc GR . . . .
C17 C 0.3016(4) 0.9415(5) 0.1943(4) 0.074(3) Uani 1 1 d . . . . .
H17 H 0.3015 0.9617 0.1629 0.089 Uiso 1 1 calc R . . . .
C42 C 0.0605(5) 0.4687(6) 0.0804(6) 0.121(6) Uani 1 1 d . . . . .
H42A H 0.1007 0.4537 0.1033 0.181 Uiso 1 1 calc GR . . . .
H42B H 0.0597 0.4840 0.0462 0.181 Uiso 1 1 calc GR . . . .
H42C H 0.0328 0.4310 0.0745 0.181 Uiso 1 1 calc GR . . . .
C30 C -0.0483(4) 0.8103(5) 0.0448(3) 0.068(2) Uani 1 1 d . . . . .
H30 H -0.0136 0.8334 0.0677 0.082 Uiso 1 1 calc R . . . .
C40 C 0.0489(5) 0.5216(6) 0.1596(5) 0.086(3) Uani 1 1 d . . . . .
H40 H 0.0635 0.4807 0.1784 0.103 Uiso 1 1 calc R . . . .
C38 C 0.0195(5) 0.5853(5) 0.0811(4) 0.084(3) Uani 1 1 d . . . . .
H38 H 0.0133 0.5896 0.0448 0.100 Uiso 1 1 calc R . . . .
C31 C -0.0536(5) 0.7893(6) -0.0057(4) 0.081(3) Uani 1 1 d . . . . .
H31 H -0.0216 0.7973 -0.0158 0.098 Uiso 1 1 calc R . . . .
C41 C 0.0345(4) 0.5744(4) 0.1848(4) 0.063(2) Uani 1 1 d . . . . .
H41 H 0.0394 0.5691 0.2207 0.076 Uiso 1 1 calc R . . . .
C33 C -0.1474(4) 0.7452(5) -0.0248(4) 0.072(3) Uani 1 1 d . . . . .
H33 H -0.1820 0.7224 -0.0483 0.086 Uiso 1 1 calc R . . . .
C3 C -0.0659(4) 1.2406(5) 0.0608(4) 0.072(2) Uani 1 1 d . . . . .
H3 H -0.0872 1.2331 0.0238 0.086 Uiso 1 1 calc R . . . .
C7 C -0.0764(6) 1.3662(6) 0.0419(5) 0.104(4) Uani 1 1 d . . . . .
H7A H -0.1198 1.3673 0.0270 0.156 Uiso 1 1 calc GR . . . .
H7B H -0.0629 1.3614 0.0131 0.156 Uiso 1 1 calc GR . . . .
H7C H -0.0607 1.4083 0.0613 0.156 Uiso 1 1 calc GR . . . .
C10 C 0.0649(7) 0.9526(5) 0.0497(4) 0.100(4) Uani 1 1 d . . . . .
H10 H 0.0472 0.9147 0.0278 0.120 Uiso 1 1 calc R . . . .
C18 C 0.3515(4) 0.9085(4) 0.2280(4) 0.061(2) Uani 1 1 d . . . . .
C12 C 0.1142(5) 1.0549(5) 0.0640(4) 0.077(3) Uani 1 1 d . . . . .
H12 H 0.1323 1.0899 0.0521 0.092 Uiso 1 1 calc R . . . .
C28 C -0.3768(4) 0.9587(7) -0.0981(4) 0.085(3) Uani 1 1 d . . . . .
H28A H -0.3588 0.9580 -0.1240 0.127 Uiso 1 1 calc R . . A .
H28B H -0.4081 0.9243 -0.1076 0.127 Uiso 1 1 calc R . . . .
H28C H -0.3940 1.0033 -0.0981 0.127 Uiso 1 1 calc R . . . .
C27 C -0.2988(4) 0.9302(5) 0.0516(3) 0.063(2) Uani 1 1 d . . . A -1
H27 H -0.3098 0.9308 0.0810 0.076 Uiso 1 1 calc R . . A -1
C37 C 0.0049(5) 0.6388(4) 0.1062(4) 0.075(3) Uani 1 1 d . . . . .
H37 H -0.0112 0.6789 0.0867 0.090 Uiso 1 1 calc R . . . .
C24 C -0.2727(4) 0.9290(5) -0.0354(3) 0.069(3) Uani 1 1 d . . . A -1
H24 H -0.2627 0.9273 -0.0653 0.083 Uiso 1 1 calc R . . A -1
C32 C -0.1031(4) 0.7579(5) -0.0408(3) 0.064(2) Uani 1 1 d . . . . .
C13 C 0.1138(5) 1.0586(5) 0.1148(4) 0.071(3) Uani 1 1 d . . . . .
H13 H 0.1315 1.0964 0.1367 0.085 Uiso 1 1 calc R . . . .
C39 C 0.0424(4) 0.5269(5) 0.1074(5) 0.078(3) Uani 1 1 d . . . . .
C2 C -0.0471(4) 1.1854(5) 0.0950(3) 0.062(2) Uani 1 1 d . . . . .
H2 H -0.0558 1.1410 0.0808 0.075 Uiso 1 1 calc R . . . .
C4 C -0.0543(4) 1.3069(5) 0.0797(4) 0.069(2) Uani 1 1 d . . . . .
C26 C -0.3424(4) 0.9413(6) 0.0003(4) 0.075(3) Uani 1 1 d . . . A -1
H26 H -0.3823 0.9475 -0.0041 0.090 Uiso 1 1 calc R . . A -1
C35 C -0.1072(5) 0.7356(6) -0.0955(4) 0.086(3) Uani 1 1 d . . . . .
H35A H -0.0900 0.7706 -0.1102 0.129 Uiso 1 1 calc GR . . . .
H35B H -0.1489 0.7287 -0.1193 0.129 Uiso 1 1 calc GR . . . .
H35C H -0.0854 0.6932 -0.0919 0.129 Uiso 1 1 calc GR . . . .
C21 C 0.4077(4) 0.9049(5) 0.2181(4) 0.074(3) Uani 1 1 d . . . . .
H21A H 0.4357 0.9393 0.2396 0.111 Uiso 1 1 calc GR . . . .
H21B H 0.3981 0.9131 0.1804 0.111 Uiso 1 1 calc GR . . . .
H21C H 0.4256 0.8600 0.2280 0.111 Uiso 1 1 calc GR . . . .
Na4 Na 0.1506(2) 0.7504(2) 0.22762(19) 0.0477(11) Uani 0.6 1 d D U . B 1
Na2 Na -0.1452(2) 1.0776(3) 0.1256(2) 0.0459(12) Uani 0.5 1 d D U . A 1
Na3 Na 0.1319(3) 0.7638(4) 0.2826(3) 0.0603(19) Uani 0.4 1 d . . . B 2
Na1 Na -0.1409(3) 1.0709(3) 0.1712(3) 0.0617(16) Uani 0.5 1 d . U . A 2
O5S O 0.2020(5) 0.7421(6) 0.3194(4) 0.062(3) Uani 0.5 1 d D . . B 1
H5S H 0.212(6) 0.7776(10) 0.3403(8) 0.092 Uiso 0.5 1 d DR . . C 1
C1S C -0.2398(8) 1.0992(9) 0.0337(7) 0.083(5) Uani 0.5 1 d D U . A 2
H1SA H -0.2607 1.1354 0.0441 0.099 Uiso 0.5 1 calc R . . A 2
H1SB H -0.2659 1.0590 0.0257 0.099 Uiso 0.5 1 calc R . . A 2
O1S O -0.1914(7) 1.0837(7) 0.0781(6) 0.092(4) Uani 0.5 1 d D U . A 2
H1S H -0.1751 1.0458 0.0782 0.138 Uiso 0.5 1 d R . . . .
C2S C -0.2390(13) 1.1210(12) -0.0184(8) 0.107(7) Uani 0.5 1 d D U . A 2
H2SA H -0.2797 1.1256 -0.0450 0.161 Uiso 0.5 1 calc GR . . A 2
H2SB H -0.2181 1.0870 -0.0304 0.161 Uiso 0.5 1 calc GR . . A 2
H2SC H -0.2185 1.1645 -0.0139 0.161 Uiso 0.5 1 calc GR . . A 2
O2S O -0.1583(5) 1.1511(5) 0.1962(4) 0.065(3) Uani 0.5 1 d D U . A 1
H2S H -0.1702 1.1403 0.2202 0.097 Uiso 0.5 1 d DR . . A 1
C3S C -0.1501(7) 1.2223(7) 0.1988(6) 0.053(3) Uani 0.5 1 d D U . A 1
H3SA H -0.1074 1.2335 0.2169 0.064 Uiso 0.5 1 calc R . . A 1
H3SB H -0.1713 1.2434 0.2188 0.064 Uiso 0.5 1 calc R . . A 1
C4S C -0.1747(7) 1.2471(7) 0.1425(6) 0.047(3) Uani 0.5 1 d . U . A 1
H4SA H -0.1700 1.2962 0.1422 0.071 Uiso 0.5 1 calc R . . A 1
H4SB H -0.1533 1.2257 0.1232 0.071 Uiso 0.5 1 calc R . . A 1
H4SC H -0.2168 1.2355 0.1252 0.071 Uiso 0.5 1 calc R . . A 1
O3S O 0.1611(7) 0.6441(8) 0.1961(9) 0.078(6) Uani 0.3 1 d D U . B 1
H3S H 0.1278 0.6261 0.1799 0.117 Uiso 0.3 1 d DR . . B 1
C6S C 0.2015(8) 0.5771(10) 0.1472(8) 0.107(6) Uani 0.6 1 d D U . B .
H6SA H 0.1933 0.5285 0.1437 0.161 Uiso 0.6 1 calc R . . . .
H6SB H 0.1688 0.6014 0.1197 0.161 Uiso 0.6 1 calc R . . . .
H6SC H 0.2385 0.5862 0.1430 0.161 Uiso 0.6 1 calc R . . . .
C5S C 0.2075(7) 0.6003(9) 0.2009(7) 0.097(5) Uani 0.6 1 d D U . . .
H5SA H 0.2069 0.5608 0.2228 0.116 Uiso 0.3 1 calc R . . B 1
H5SB H 0.2459 0.6239 0.2191 0.116 Uiso 0.3 1 calc R . . B 1
H5SC H 0.1704 0.5905 0.2054 0.116 Uiso 0.3 1 calc R . . B 3
H5SD H 0.2401 0.5752 0.2287 0.116 Uiso 0.3 1 calc R . . B 3
O4S O 0.2190(9) 0.6682(10) 0.2073(9) 0.068(5) Uani 0.3 1 d . U . B 3
H4S H 0.2521 0.6765 0.2065 0.102 Uiso 0.4 1 d R . . B 3
C7S C 0.1197(14) 0.7671(16) 0.0996(13) 0.062(7) Uiso 0.3 1 d . U . D 2
H7SA H 0.1086 0.7297 0.0734 0.075 Uiso 0.3 1 calc R . . D 2
H7SB H 0.0871 0.8005 0.0865 0.075 Uiso 0.3 1 calc R . . D 2
C8S C 0.156(2) 0.790(3) 0.099(2) 0.119(15) Uiso 0.3 1 d . U . D 2
H8SA H 0.1476 0.8050 0.0623 0.179 Uiso 0.3 1 calc R . . D 2
H8SB H 0.1672 0.8283 0.1229 0.179 Uiso 0.3 1 calc R . . D 2
H8SC H 0.1889 0.7570 0.1097 0.179 Uiso 0.3 1 calc R . . D 2
O7S O 0.1212(12) 0.7394(12) 0.1499(11) 0.092(5) Uani 0.3 1 d . U . D 2
H7S H 0.1528 0.7181 0.1664 0.138 Uiso 0.3 1 d R . . D 2
C11S C 0.2070(9) 0.6851(8) 0.3510(7) 0.100(6) Uani 0.7 1 d D . . . .
H11A H 0.1673 0.6661 0.3435 0.121 Uiso 0.5 1 calc R . . B 1
H11B H 0.2258 0.6975 0.3891 0.121 Uiso 0.5 1 calc R . . B 1
H11C H 0.1958 0.6686 0.3797 0.121 Uiso 0.2 1 calc R . . B 2
H11D H 0.2284 0.7286 0.3621 0.121 Uiso 0.2 1 calc R . . B 2
C12S C 0.2436(11) 0.6351(11) 0.3385(10) 0.144(10) Uani 0.7 1 d D . . B .
H12A H 0.2478 0.5945 0.3602 0.216 Uiso 0.7 1 calc R . . . .
H12B H 0.2246 0.6230 0.3007 0.216 Uiso 0.7 1 calc R . . . .
H12C H 0.2829 0.6543 0.3462 0.216 Uiso 0.7 1 calc R . . . .
O8S O 0.2098(9) 0.7859(11) 0.1766(9) 0.092(5) Uani 0.3 1 d D . . B 1
H8S H 0.2441 0.7858 0.1771 0.138 Uiso 0.3 1 d DR . . B 1
O6S O 0.1555(11) 0.6927(14) 0.3018(11) 0.058(7) Uani 0.2 1 d . . . B 2
H6S H 0.1288 0.7067 0.3110 0.087 Uiso 0.2 1 d R . . B 2
C10S C 0.1165(11) 0.792(2) 0.1217(16) 0.096(12) Uiso 0.3 1 d D . . B 1
H10A H 0.0863 0.8115 0.0891 0.144 Uiso 0.3 1 calc R . . B 1
H10B H 0.1164 0.7431 0.1188 0.144 Uiso 0.3 1 calc R . . B 1
H10C H 0.1075 0.8052 0.1522 0.144 Uiso 0.3 1 calc R . . B 1
C9S C 0.1680(12) 0.8155(19) 0.1284(14) 0.079(9) Uiso 0.3 1 d D . . B 1
H9SA H 0.1687 0.8654 0.1315 0.095 Uiso 0.3 1 calc R . . B 1
H9SB H 0.1776 0.8030 0.0979 0.095 Uiso 0.3 1 calc R . . B 1


_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
Cu2 O4 1.953(4) . ?
Cu2 O10 1.954(4) . ?
Cu2 O6 1.904(5) . ?
Cu2 O12 1.894(4) . ?
Cu2 Na4 3.199(4) . ?
Cu2 Na3 3.010(8) . ?
Cu1 O4 1.962(4) . ?
Cu1 O10 1.963(4) . ?
Cu1 O8 1.889(4) . ?
Cu1 O2 1.896(5) . ?
Cu1 Na1 3.138(6) . ?
Si1 O3 1.655(4) . ?
Si1 O1 1.632(3) . ?
Si1 O2 1.582(5) . ?
Si1 C1 1.860(7) . ?
Si1 Na1 3.420(6) . ?
Si3 O6 1.595(5) . ?
Si3 O7 1.634(5) . ?
Si3 O5 1.657(5) . ?
Si3 C15 1.861(7) . ?
Si3 Na4 3.508(5) . ?
Si3 Na3 3.438(8) . ?
Si2 O4 1.607(4) . ?
Si2 O3 1.640(4) . ?
Si2 O5 1.631(5) . ?
Si2 C8 1.862(7) . ?
Si2 Na1 3.423(8) 2 ?
Si4 O8 1.586(5) . ?
Si4 O9 1.657(5) . ?
Si4 O7 1.626(4) 2 ?
Si4 C22 1.852(7) . ?
Si4 Na2 3.439(5) . ?
Si4 Na1 3.423(6) . ?
Si5 O10 1.611(5) . ?
Si5 O9 1.625(5) . ?
Si5 O11 1.632(5) . ?
Si5 C29 1.851(7) . ?
Si5 Na3 3.176(8) 2 ?
Si6 O12 1.593(5) . ?
Si6 O11 1.647(5) . ?
Si6 O13 1.621(3) . ?
Si6 C36 1.869(7) . ?
Si6 Na3 3.355(9) . ?
O8 Na2 2.245(7) . ?
O8 Na1 2.385(8) . ?
O6 Na4 2.316(6) . ?
O6 Na3 2.400(9) . ?
O1 Si1 1.633(3) 2 ?
O12 Na4 2.340(6) . ?
O12 Na3 2.309(9) . ?
O9 Na3 2.624(10) 2 ?
O11 Na3 2.647(9) 2 ?
O7 Si4 1.626(4) 2 ?
O5 Na1 2.773(9) 2 ?
O2 Na2 2.244(7) . ?
O2 Na1 2.353(7) . ?
O13 Si6 1.621(3) 2 ?
C1 C6 1.393(10) . ?
C1 C2 1.400(10) . ?
C11 C14 1.504(10) . ?
C11 C10 1.324(12) . ?
C11 C12 1.376(12) . ?
C8 C9 1.356(11) . ?
C8 C13 1.376(11) . ?
C9 H9 0.9500 . ?
C9 C10 1.387(12) . ?
C15 C16 1.390(10) . ?
C15 C20 1.392(10) . ?
C29 C34 1.386(11) . ?
C29 C30 1.401(11) . ?
C22 C23 1.390(11) . ?
C22 C27 1.360(11) . ?
C25 C28 1.530(11) . ?
C25 C24 1.362(12) . ?
C25 C26 1.339(12) . ?
C36 C41 1.379(11) . ?
C36 C37 1.389(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(11) . ?
C20 H20 0.9500 . ?
C20 C19 1.369(10) . ?
C34 H34 0.9500 . ?
C34 C33 1.399(12) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(10) . ?
C5 C4 1.389(13) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(12) . ?
C6 H6 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.400(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.370(12) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C39 1.530(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.401(12) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(12) . ?
C40 C39 1.380(16) . ?
C38 H38 0.9500 . ?
C38 C37 1.387(13) . ?
C38 C39 1.361(16) . ?
C31 H31 0.9500 . ?
C31 C32 1.364(13) . ?
C41 H41 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.354(13) . ?
C3 H3 0.9500 . ?
C3 C2 1.393(12) . ?
C3 C4 1.398(14) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C4 1.515(13) . ?
C10 H10 0.9500 . ?
C18 C21 1.517(11) . ?
C12 H12 0.9500 . ?
C12 C13 1.401(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C27 H27 0.9500 . ?
C27 C26 1.404(12) . ?
C37 H37 0.9500 . ?
C24 H24 0.9500 . ?
C32 C35 1.529(11) . ?
C13 H13 0.9500 . ?
C2 H2 0.9500 . ?
C26 H26 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Na4 O5S 2.327(12) . ?
Na4 O3S 2.330(14) . ?
Na4 O8S 2.497(16) . ?
Na4 O6S 2.30(3) . ?
Na2 H1S 1.3648 . ?
Na2 O2S 2.546(12) . ?
Na3 O9 2.624(10) 2 ?
Na3 O11 2.647(9) 2 ?
Na3 H6S 1.3922 . ?
Na1 O5 2.772(9) 2 ?
Na1 O1S 2.365(18) . ?
Na1 H1S 2.3974 . ?
O5S H5S 0.877(10) . ?
O5S C11S 1.398(18) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S O1S 1.354(10) . ?
C1S C2S 1.503(10) . ?
O1S H1S 0.8500 . ?
O1S H1S 0.8500 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
O2S H2S 0.8502 . ?
O2S C3S 1.422(15) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.50(2) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
O3S H3S 0.8399 . ?
O3S C5S 1.397(17) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C6S C5S 1.496(10) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S H5SC 0.9900 . ?
C5S H5SD 0.9900 . ?
C5S O4S 1.37(3) . ?
O4S H4S 0.8398 . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C8S 1.01(5) . ?
C7S O7S 1.47(4) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
O7S H7S 0.8394 . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C11S H11C 0.9900 . ?
C11S H11D 0.9900 . ?
C11S C12S 1.470(10) . ?
C11S O6S 1.44(3) . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
O8S H8S 0.8398 . ?
O8S C9S 1.43(2) . ?
O6S H6S 0.8400 . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
C10S C9S 1.29(4) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?

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
O4 Cu2 O10 80.09(18) . . ?
O4 Cu2 Na4 139.52(15) . . ?
O4 Cu2 Na3 132.0(2) . . ?
O10 Cu2 Na4 138.48(15) . . ?
O10 Cu2 Na3 137.5(2) . . ?
O6 Cu2 O4 93.97(18) . . ?
O6 Cu2 O10 168.9(2) . . ?
O6 Cu2 Na4 45.79(16) . . ?
O6 Cu2 Na3 52.8(2) . . ?
O12 Cu2 O4 173.31(19) . . ?
O12 Cu2 O10 94.98(19) . . ?
O12 Cu2 O6 91.61(19) . . ?
O12 Cu2 Na4 46.48(16) . . ?
O12 Cu2 Na3 50.1(2) . . ?
O4 Cu1 O10 79.65(18) . . ?
O4 Cu1 Na1 133.73(18) . . ?
O10 Cu1 Na1 139.96(18) . . ?
O8 Cu1 O4 173.86(19) . . ?
O8 Cu1 O10 95.43(19) . . ?
O8 Cu1 O2 90.75(19) . . ?
O8 Cu1 Na1 49.34(18) . . ?
O2 Cu1 O4 94.56(19) . . ?
O2 Cu1 O10 171.2(2) . . ?
O2 Cu1 Na1 48.38(18) . . ?
O3 Si1 C1 112.3(3) . . ?
O3 Si1 Na1 142.39(19) . . ?
O1 Si1 O3 105.90(19) . . ?
O1 Si1 C1 104.3(3) . . ?
O1 Si1 Na1 83.78(16) . . ?
O2 Si1 O3 110.4(2) . . ?
O2 Si1 O1 114.3(2) . . ?
O2 Si1 C1 109.5(3) . . ?
O2 Si1 Na1 36.8(2) . . ?
C1 Si1 Na1 99.7(2) . . ?
O6 Si3 O7 112.9(3) . . ?
O6 Si3 O5 109.7(2) . . ?
O6 Si3 C15 112.4(3) . . ?
O6 Si3 Na4 32.02(18) . . ?
O6 Si3 Na3 38.3(2) . . ?
O7 Si3 O5 108.4(2) . . ?
O7 Si3 C15 104.7(3) . . ?
O7 Si3 Na4 100.2(2) . . ?
O7 Si3 Na3 76.7(2) . . ?
O5 Si3 C15 108.4(3) . . ?
O5 Si3 Na4 140.64(19) . . ?
O5 Si3 Na3 136.1(2) . . ?
C15 Si3 Na4 89.2(2) . . ?
C15 Si3 Na3 112.2(3) . . ?
O4 Si2 O3 110.8(2) . . ?
O4 Si2 O5 108.5(2) . . ?
O4 Si2 C8 110.4(3) . . ?
O4 Si2 Na1 98.31(19) . 2 ?
O3 Si2 C8 109.0(3) . . ?
O3 Si2 Na1 62.19(19) . 2 ?
O5 Si2 O3 107.0(2) . . ?
O5 Si2 C8 111.0(3) . . ?
O5 Si2 Na1 53.20(19) . 2 ?
C8 Si2 Na1 150.9(2) . 2 ?
O8 Si4 O9 110.2(2) . . ?
O8 Si4 O7 112.6(2) . 2 ?
O8 Si4 C22 109.9(3) . . ?
O8 Si4 Na2 31.53(19) . . ?
O8 Si4 Na1 38.11(19) . . ?
O9 Si4 C22 109.4(3) . . ?
O9 Si4 Na2 141.60(19) . . ?
O9 Si4 Na1 140.9(2) . . ?
O7 Si4 O9 107.2(3) 2 . ?
O7 Si4 C22 107.5(3) 2 . ?
O7 Si4 Na2 97.2(2) 2 . ?
O7 Si4 Na1 79.2(2) 2 . ?
C22 Si4 Na2 90.3(2) . . ?
O10 Si5 O9 110.0(2) . . ?
O10 Si5 O11 109.5(3) . . ?
O10 Si5 C29 114.0(3) . . ?
O10 Si5 Na3 103.4(2) . 2 ?
O9 Si5 O11 106.3(3) . . ?
O9 Si5 C29 109.5(3) . . ?
O9 Si5 Na3 55.5(2) . 2 ?
O11 Si5 C29 107.2(3) . . ?
O11 Si5 Na3 56.3(2) . 2 ?
C29 Si5 Na3 142.6(3) . 2 ?
O12 Si6 O11 110.1(2) . . ?
O12 Si6 O13 114.1(2) . . ?
O12 Si6 C36 109.8(3) . . ?
O12 Si6 Na3 37.7(2) . . ?
O11 Si6 C36 111.3(3) . . ?
O11 Si6 Na3 137.2(2) . . ?
O13 Si6 O11 106.2(2) . . ?
O13 Si6 C36 105.3(3) . . ?
O13 Si6 Na3 79.32(18) . . ?
C36 Si6 Na3 107.7(3) . . ?
Cu2 O4 Cu1 100.06(19) . . ?
Si2 O4 Cu2 124.6(2) . . ?
Si2 O4 Cu1 124.3(3) . . ?
Cu2 O10 Cu1 100.0(2) . . ?
Si5 O10 Cu2 130.5(3) . . ?
Si5 O10 Cu1 129.5(3) . . ?
Cu1 O8 Na2 97.8(2) . . ?
Cu1 O8 Na1 93.7(2) . . ?
Si4 O8 Cu1 133.7(3) . . ?
Si4 O8 Na2 126.8(3) . . ?
Si4 O8 Na1 117.7(3) . . ?
Cu2 O6 Na4 98.1(2) . . ?
Cu2 O6 Na3 88.0(3) . . ?
Si3 O6 Cu2 134.7(3) . . ?
Si3 O6 Na4 126.6(3) . . ?
Si3 O6 Na3 117.3(3) . . ?
Si2 O3 Si1 126.7(3) . . ?
Si1 O1 Si1 136.6(4) . 2 ?
Cu2 O12 Na4 97.6(2) . . ?
Cu2 O12 Na3 90.9(3) . . ?
Si6 O12 Cu2 134.1(3) . . ?
Si6 O12 Na4 128.1(3) . . ?
Si6 O12 Na3 117.4(3) . . ?
Si4 O9 Na3 116.8(3) . 2 ?
Si5 O9 Si4 128.4(3) . . ?
Si5 O9 Na3 93.8(3) . 2 ?
Si5 O11 Si6 129.0(3) . . ?
Si5 O11 Na3 92.8(3) . 2 ?
Si6 O11 Na3 117.0(3) . 2 ?
Si4 O7 Si3 137.0(3) 2 . ?
Si3 O5 Na1 115.3(3) . 2 ?
Si2 O5 Si3 125.6(3) . . ?
Si2 O5 Na1 98.7(2) . 2 ?
Cu1 O2 Na2 97.6(2) . . ?
Cu1 O2 Na1 94.6(2) . . ?
Si1 O2 Cu1 135.7(3) . . ?
Si1 O2 Na2 126.2(3) . . ?
Si1 O2 Na1 119.4(3) . . ?
Si6 O13 Si6 136.4(4) . 2 ?
C6 C1 Si1 123.4(5) . . ?
C6 C1 C2 116.2(7) . . ?
C2 C1 Si1 119.9(6) . . ?
C10 C11 C14 121.7(8) . . ?
C10 C11 C12 117.9(7) . . ?
C12 C11 C14 120.4(8) . . ?
C9 C8 Si2 121.9(6) . . ?
C9 C8 C13 115.4(7) . . ?
C13 C8 Si2 122.7(6) . . ?
C8 C9 H9 118.5 . . ?
C8 C9 C10 123.0(8) . . ?
C10 C9 H9 118.5 . . ?
C16 C15 Si3 123.3(5) . . ?
C16 C15 C20 115.8(7) . . ?
C20 C15 Si3 120.9(5) . . ?
C34 C29 Si5 120.7(6) . . ?
C34 C29 C30 116.6(7) . . ?
C30 C29 Si5 122.2(6) . . ?
C23 C22 Si4 118.6(5) . . ?
C27 C22 Si4 125.8(6) . . ?
C27 C22 C23 115.5(7) . . ?
C24 C25 C28 120.9(8) . . ?
C26 C25 C28 121.7(8) . . ?
C26 C25 C24 117.3(8) . . ?
C41 C36 Si6 121.6(6) . . ?
C41 C36 C37 116.6(7) . . ?
C37 C36 Si6 121.7(6) . . ?
C15 C16 H16 118.9 . . ?
C17 C16 C15 122.1(8) . . ?
C17 C16 H16 118.9 . . ?
C15 C20 H20 119.0 . . ?
C19 C20 C15 122.1(7) . . ?
C19 C20 H20 119.0 . . ?
C29 C34 H34 119.3 . . ?
C29 C34 C33 121.4(8) . . ?
C33 C34 H34 119.3 . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.5(8) . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.9(7) . . ?
C24 C23 H23 119.1 . . ?
C1 C6 H6 118.5 . . ?
C5 C6 C1 123.0(7) . . ?
C5 C6 H6 118.5 . . ?
C20 C19 H19 119.2 . . ?
C20 C19 C18 121.6(7) . . ?
C18 C19 H19 119.2 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.7(8) . . ?
C18 C17 H17 119.2 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(8) . . ?
C31 C30 H30 120.0 . . ?
C41 C40 H40 119.4 . . ?
C41 C40 C39 121.2(11) . . ?
C39 C40 H40 119.4 . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C39 C38 C37 121.3(10) . . ?
C30 C31 H31 118.8 . . ?
C32 C31 C30 122.4(8) . . ?
C32 C31 H31 118.8 . . ?
C36 C41 H41 119.2 . . ?
C40 C41 C36 121.6(9) . . ?
C40 C41 H41 119.2 . . ?
C34 C33 H33 119.1 . . ?
C32 C33 C34 121.8(8) . . ?
C32 C33 H33 119.1 . . ?
C2 C3 H3 119.2 . . ?
C2 C3 C4 121.6(9) . . ?
C4 C3 H3 119.2 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
C11 C10 C9 121.6(8) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C19 C18 C21 120.8(8) . . ?
C17 C18 C19 116.7(7) . . ?
C17 C18 C21 122.5(8) . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.4(8) . . ?
C13 C12 H12 119.8 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C27 H27 119.2 . . ?
C22 C27 C26 121.7(8) . . ?
C26 C27 H27 119.2 . . ?
C36 C37 H37 119.3 . . ?
C38 C37 C36 121.4(10) . . ?
C38 C37 H37 119.3 . . ?
C25 C24 C23 121.2(8) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C31 C32 C35 120.8(9) . . ?
C33 C32 C31 117.7(8) . . ?
C33 C32 C35 121.5(8) . . ?
C8 C13 C12 121.7(8) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C40 C39 C42 120.7(12) . . ?
C38 C39 C42 121.5(12) . . ?
C38 C39 C40 117.8(8) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.3(8) . . ?
C3 C2 H2 119.4 . . ?
C5 C4 C3 117.5(8) . . ?
C5 C4 C7 122.0(10) . . ?
C3 C4 C7 120.6(10) . . ?
C25 C26 C27 122.1(8) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 H26 118.9 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O6 Na4 O12 71.6(2) . . ?
O6 Na4 O5S 91.4(3) . . ?
O6 Na4 O3S 163.7(7) . . ?
O6 Na4 O8S 86.6(5) . . ?
O12 Na4 O8S 127.3(6) . . ?
O5S Na4 O12 111.7(4) . . ?
O5S Na4 O3S 104.2(7) . . ?
O5S Na4 O8S 116.2(6) . . ?
O3S Na4 O12 106.0(5) . . ?
O3S Na4 O8S 82.4(7) . . ?
O6S Na4 O6 111.2(7) . . ?
O6S Na4 O12 89.0(6) . . ?
O8 Na2 H1S 69.0 . . ?
O8 Na2 O2S 123.6(4) . . ?
O2 Na2 O8 73.7(2) . . ?
O2 Na2 H1S 119.4 . . ?
O2 Na2 O2S 96.8(3) . . ?
O2S Na2 H1S 143.6 . . ?
O6 Na3 O9 92.2(3) . 2 ?
O6 Na3 O11 127.1(3) . 2 ?
O6 Na3 H6S 177.2 . . ?
O12 Na3 O6 70.6(3) . . ?
O12 Na3 O9 127.4(4) . 2 ?
O12 Na3 O11 91.7(3) . 2 ?
O12 Na3 H6S 108.1 . . ?
O9 Na3 O11 59.3(2) 2 2 ?
O9 Na3 H6S 86.7 2 . ?
O11 Na3 H6S 50.1 2 . ?
O8 Na1 O5 86.9(2) . 2 ?
O8 Na1 H1S 54.0 . . ?
O5 Na1 H1S 130.0 2 . ?
O2 Na1 O8 69.3(2) . . ?
O2 Na1 O5 113.7(3) . 2 ?
O2 Na1 O1S 93.8(5) . . ?
O2 Na1 H1S 83.0 . . ?
O1S Na1 O8 74.2(4) . . ?
O1S Na1 O5 138.6(5) . 2 ?
O1S Na1 H1S 20.5 . . ?
Na4 O5S H5S 123(2) . . ?
C11S O5S Na4 127.1(11) . . ?
C11S O5S H5S 108(2) . . ?
H1SA C1S H1SB 106.3 . . ?
O1S C1S H1SA 106.0 . . ?
O1S C1S H1SB 106.0 . . ?
O1S C1S C2S 125.3(19) . . ?
C2S C1S H1SA 106.0 . . ?
C2S C1S H1SB 106.0 . . ?
Na1 O1S H1S 81.9 . . ?
C1S O1S Na1 152.6(13) . . ?
C1S O1S H1S 116.6 . . ?
H1S O1S Na1 81.9 . . ?
H1S O1S C1S 116.6 . . ?
H1S O1S H1S 0.0 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
Na2 O2S H2S 129.6 . . ?
C3S O2S Na2 123.0(8) . . ?
C3S O2S H2S 107.2 . . ?
O2S C3S H3SA 110.5 . . ?
O2S C3S H3SB 110.5 . . ?
O2S C3S C4S 106.3(12) . . ?
H3SA C3S H3SB 108.7 . . ?
C4S C3S H3SA 110.5 . . ?
C4S C3S H3SB 110.5 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
Na4 O3S H3S 110.5 . . ?
C5S O3S Na4 137.2(12) . . ?
C5S O3S H3S 112.1 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
O3S C5S C6S 110.1(15) . . ?
O3S C5S H5SA 109.6 . . ?
O3S C5S H5SB 109.6 . . ?
C6S C5S H5SA 109.6 . . ?
C6S C5S H5SB 109.6 . . ?
C6S C5S H5SC 109.4 . . ?
C6S C5S H5SD 109.4 . . ?
H5SA C5S H5SB 108.1 . . ?
H5SC C5S H5SD 108.0 . . ?
O4S C5S C6S 111.1(17) . . ?
O4S C5S H5SC 109.4 . . ?
O4S C5S H5SD 109.4 . . ?
C5S O4S Na4 122.0(12) . . ?
C5S O4S H4S 109.9 . . ?
H7SA C7S H7SB 106.9 . . ?
C8S C7S H7SA 107.3 . . ?
C8S C7S H7SB 107.3 . . ?
C8S C7S O7S 120(4) . . ?
O7S C7S H7SA 107.3 . . ?
O7S C7S H7SB 107.3 . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C7S O7S H7S 111.2 . . ?
O5S C11S H11A 110.1 . . ?
O5S C11S H11B 110.1 . . ?
O5S C11S C12S 107.9(14) . . ?
H11A C11S H11B 108.4 . . ?
H11C C11S H11D 109.0 . . ?
C12S C11S H11A 110.1 . . ?
C12S C11S H11B 110.1 . . ?
C12S C11S H11C 110.9 . . ?
C12S C11S H11D 110.9 . . ?
O6S C11S H11C 110.9 . . ?
O6S C11S H11D 110.9 . . ?
O6S C11S C12S 104.0(19) . . ?
C11S C12S H12A 109.5 . . ?
C11S C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12A C12S H12B 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
Na4 O8S H8S 143.3 . . ?
C9S O8S Na4 105.4(16) . . ?
C9S O8S H8S 111.2 . . ?
C11S O6S Na4 126.5(17) . . ?
C11S O6S H6S 104.8 . . ?
Na4 C10S H10A 149.5 . . ?
Na4 C10S H10B 77.3 . . ?
Na4 C10S H10C 43.0 . . ?
H10A C10S H10B 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
C9S C10S Na4 95.1(19) . . ?
C9S C10S H10A 109.5 . . ?
C9S C10S H10B 109.5 . . ?
C9S C10S H10C 109.5 . . ?
O8S C9S H9SA 110.4 . . ?
O8S C9S H9SB 110.4 . . ?
C10S C9S O8S 107(3) . . ?
C10S C9S H9SA 110.4 . . ?
C10S C9S H9SB 110.4 . . ?
H9SA C9S H9SB 108.6 . . ?

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
Si1 C1 C6 C5 -172.5(6) . . . . ?
Si1 C1 C2 C3 172.3(7) . . . . ?
Si3 C15 C16 C17 -180.0(8) . . . . ?
Si3 C15 C20 C19 -179.1(7) . . . . ?
Si2 C8 C9 C10 177.9(10) . . . . ?
Si2 C8 C13 C12 -179.1(8) . . . . ?
Si4 C22 C23 C24 -174.4(8) . . . . ?
Si4 C22 C27 C26 175.5(8) . . . . ?
Si5 C29 C34 C33 -172.0(7) . . . . ?
Si5 C29 C30 C31 171.2(8) . . . . ?
Si6 C36 C41 C40 -174.9(7) . . . . ?
Si6 C36 C37 C38 174.8(8) . . . . ?
O4 Cu1 O2 Si1 -7.0(5) . . . . ?
O4 Cu1 O2 Na2 -179.7(2) . . . . ?
O4 Cu1 O2 Na1 -149.0(3) . . . . ?
O4 Si2 O3 Si1 -32.6(4) . . . . ?
O4 Si2 O5 Si3 43.3(4) . . . . ?
O4 Si2 O5 Na1 -86.6(3) . . . 2 ?
O4 Si2 C8 C9 -15.8(9) . . . . ?
O4 Si2 C8 C13 164.9(7) . . . . ?
O10 Cu2 O12 Si6 -22.1(4) . . . . ?
O10 Cu2 O12 Na4 162.5(2) . . . . ?
O10 Cu2 O12 Na3 -153.2(3) . . . . ?
O10 Cu1 O8 Si4 23.9(4) . . . . ?
O10 Cu1 O8 Na2 -171.0(2) . . . . ?
O10 Cu1 O8 Na1 158.8(3) . . . . ?
O10 Si5 O9 Si4 36.1(5) . . . . ?
O10 Si5 O9 Na3 -92.8(3) . . . 2 ?
O10 Si5 O11 Si6 -35.2(5) . . . . ?
O10 Si5 O11 Na3 93.5(3) . . . 2 ?
O10 Si5 C29 C34 -162.6(6) . . . . ?
O10 Si5 C29 C30 25.2(8) . . . . ?
O8 Cu1 O2 Si1 170.0(4) . . . . ?
O8 Cu1 O2 Na2 -2.8(3) . . . . ?
O8 Cu1 O2 Na1 28.0(3) . . . . ?
O8 Si4 O9 Si5 -12.0(5) . . . . ?
O8 Si4 O9 Na3 107.6(3) . . . 2 ?
O8 Si4 C22 C23 57.1(7) . . . . ?
O8 Si4 C22 C27 -120.1(7) . . . . ?
O6 Cu2 O12 Si6 166.8(4) . . . . ?
O6 Cu2 O12 Na4 -8.6(2) . . . . ?
O6 Cu2 O12 Na3 35.7(3) . . . . ?
O6 Si3 O7 Si4 -53.3(5) . . . 2 ?
O6 Si3 O5 Si2 -8.1(4) . . . . ?
O6 Si3 O5 Na1 114.9(3) . . . 2 ?
O6 Si3 C15 C16 85.3(8) . . . . ?
O6 Si3 C15 C20 -97.7(6) . . . . ?
O3 Si1 O1 Si1 -73.36(18) . . . 2 ?
O3 Si1 O2 Cu1 20.8(5) . . . . ?
O3 Si1 O2 Na2 -168.2(3) . . . . ?
O3 Si1 O2 Na1 156.0(3) . . . . ?
O3 Si1 C1 C6 -89.8(6) . . . . ?
O3 Si1 C1 C2 98.3(6) . . . . ?
O3 Si2 O4 Cu2 -172.7(3) . . . . ?
O3 Si2 O4 Cu1 50.7(4) . . . . ?
O3 Si2 O5 Si3 162.9(3) . . . . ?
O3 Si2 O5 Na1 33.1(3) . . . 2 ?
O3 Si2 C8 C9 -137.8(8) . . . . ?
O3 Si2 C8 C13 42.9(8) . . . . ?
O1 Si1 O3 Si2 124.9(3) . . . . ?
O1 Si1 O2 Cu1 -98.5(4) . . . . ?
O1 Si1 O2 Na2 72.5(4) . . . . ?
O1 Si1 O2 Na1 36.7(4) . . . . ?
O1 Si1 C1 C6 24.4(6) . . . . ?
O1 Si1 C1 C2 -147.5(6) . . . . ?
O12 Si6 O11 Si5 12.2(5) . . . . ?
O12 Si6 O11 Na3 -106.7(3) . . . 2 ?
O12 Si6 O13 Si6 49.7(2) . . . 2 ?
O12 Si6 C36 C41 107.9(7) . . . . ?
O12 Si6 C36 C37 -69.3(8) . . . . ?
O9 Si4 O8 Cu1 -23.3(4) . . . . ?
O9 Si4 O8 Na2 175.1(3) . . . . ?
O9 Si4 O8 Na1 -150.4(3) . . . . ?
O9 Si4 C22 C23 -64.1(7) . . . . ?
O9 Si4 C22 C27 118.8(7) . . . . ?
O9 Si5 O10 Cu2 148.6(3) . . . . ?
O9 Si5 O10 Cu1 -32.3(4) . . . . ?
O9 Si5 O11 Si6 -154.0(4) . . . . ?
O9 Si5 O11 Na3 -25.3(3) . . . 2 ?
O9 Si5 C29 C34 -38.9(7) . . . . ?
O9 Si5 C29 C30 148.9(7) . . . . ?
O11 Si5 O10 Cu2 32.1(4) . . . . ?
O11 Si5 O10 Cu1 -148.8(3) . . . . ?
O11 Si5 O9 Si4 154.5(4) . . . . ?
O11 Si5 O9 Na3 25.6(3) . . . 2 ?
O11 Si5 C29 C34 76.1(7) . . . . ?
O11 Si5 C29 C30 -96.1(7) . . . . ?
O11 Si6 O12 Cu2 21.8(5) . . . . ?
O11 Si6 O12 Na4 -164.0(3) . . . . ?
O11 Si6 O12 Na3 143.6(3) . . . . ?
O11 Si6 O13 Si6 -71.77(19) . . . 2 ?
O11 Si6 C36 C41 -130.0(7) . . . . ?
O11 Si6 C36 C37 52.8(8) . . . . ?
O7 Si3 O6 Cu2 96.7(4) . . . . ?
O7 Si3 O6 Na4 -71.6(4) . . . . ?
O7 Si3 O6 Na3 -20.3(4) . . . . ?
O7 Si3 O5 Si2 -131.8(3) . . . . ?
O7 Si3 O5 Na1 -8.8(3) . . . 2 ?
O7 Si3 C15 C16 -151.7(7) . . . . ?
O7 Si3 C15 C20 25.2(7) . . . . ?
O7 Si4 O8 Cu1 96.3(4) 2 . . . ?
O7 Si4 O8 Na2 -65.3(4) 2 . . . ?
O7 Si4 O8 Na1 -30.8(4) 2 . . . ?
O7 Si4 O9 Si5 -134.9(4) 2 . . . ?
O7 Si4 O9 Na3 -15.3(4) 2 . . 2 ?
O7 Si4 C22 C23 179.9(6) 2 . . . ?
O7 Si4 C22 C27 2.7(8) 2 . . . ?
O5 Si3 O6 Cu2 -24.3(5) . . . . ?
O5 Si3 O6 Na4 167.4(3) . . . . ?
O5 Si3 O6 Na3 -141.3(3) . . . . ?
O5 Si3 O7 Si4 68.5(5) . . . 2 ?
O5 Si3 C15 C16 -36.2(8) . . . . ?
O5 Si3 C15 C20 140.8(6) . . . . ?
O5 Si2 O4 Cu2 -55.5(4) . . . . ?
O5 Si2 O4 Cu1 167.9(3) . . . . ?
O5 Si2 O3 Si1 -150.7(3) . . . . ?
O5 Si2 C8 C9 104.6(8) . . . . ?
O5 Si2 C8 C13 -74.7(8) . . . . ?
O2 Cu1 O8 Si4 -162.4(4) . . . . ?
O2 Cu1 O8 Na2 2.8(3) . . . . ?
O2 Cu1 O8 Na1 -27.5(3) . . . . ?
O2 Si1 O3 Si2 0.7(4) . . . . ?
O2 Si1 O1 Si1 48.4(2) . . . 2 ?
O2 Si1 C1 C6 147.1(6) . . . . ?
O2 Si1 C1 C2 -24.7(7) . . . . ?
O13 Si6 O12 Cu2 -97.5(4) . . . . ?
O13 Si6 O12 Na4 76.7(4) . . . . ?
O13 Si6 O12 Na3 24.4(4) . . . . ?
O13 Si6 O11 Si5 136.1(4) . . . . ?
O13 Si6 O11 Na3 17.2(4) . . . 2 ?
O13 Si6 C36 C41 -15.4(7) . . . . ?
O13 Si6 C36 C37 167.4(7) . . . . ?
C1 Si1 O3 Si2 -121.9(4) . . . . ?
C1 Si1 O1 Si1 168.0(2) . . . 2 ?
C1 Si1 O2 Cu1 145.0(4) . . . . ?
C1 Si1 O2 Na2 -44.0(5) . . . . ?
C1 Si1 O2 Na1 -79.8(4) . . . . ?
C11 C12 C13 C8 0.4(17) . . . . ?
C8 Si2 O4 Cu2 66.3(4) . . . . ?
C8 Si2 O4 Cu1 -70.3(4) . . . . ?
C8 Si2 O3 Si1 89.1(4) . . . . ?
C8 Si2 O5 Si3 -78.2(4) . . . . ?
C8 Si2 O5 Na1 151.9(3) . . . 2 ?
C8 C9 C10 C11 2(2) . . . . ?
C9 C8 C13 C12 1.6(15) . . . . ?
C15 Si3 O6 Cu2 -145.1(4) . . . . ?
C15 Si3 O6 Na4 46.6(4) . . . . ?
C15 Si3 O6 Na3 97.9(4) . . . . ?
C15 Si3 O7 Si4 -176.0(5) . . . 2 ?
C15 Si3 O5 Si2 115.0(4) . . . . ?
C15 Si3 O5 Na1 -122.0(3) . . . 2 ?
C15 C16 C17 C18 -2.7(17) . . . . ?
C15 C20 C19 C18 0.7(14) . . . . ?
C29 Si5 O10 Cu2 -88.0(4) . . . . ?
C29 Si5 O10 Cu1 91.1(4) . . . . ?
C29 Si5 O9 Si4 -89.9(4) . . . . ?
C29 Si5 O9 Na3 141.2(3) . . . 2 ?
C29 Si5 O11 Si6 88.9(4) . . . . ?
C29 Si5 O11 Na3 -142.4(3) . . . 2 ?
C29 C34 C33 C32 -0.6(16) . . . . ?
C29 C30 C31 C32 2.1(17) . . . . ?
C22 Si4 O8 Cu1 -143.9(4) . . . . ?
C22 Si4 O8 Na2 54.5(4) . . . . ?
C22 Si4 O9 Si5 108.9(4) . . . . ?
C22 C23 C24 C25 -0.3(16) . . . . ?
C22 C27 C26 C25 -2.5(17) . . . . ?
C36 Si6 O12 Cu2 144.6(4) . . . . ?
C36 Si6 O12 Na4 -41.2(5) . . . . ?
C36 Si6 O12 Na3 -93.5(4) . . . . ?
C36 Si6 O11 Si5 -109.8(4) . . . . ?
C36 Si6 O11 Na3 131.3(3) . . . 2 ?
C36 Si6 O13 Si6 170.1(3) . . . 2 ?
C16 C15 C20 C19 -2.0(12) . . . . ?
C16 C17 C18 C19 1.3(16) . . . . ?
C16 C17 C18 C21 -177.8(10) . . . . ?
C20 C15 C16 C17 2.9(14) . . . . ?
C20 C19 C18 C17 -0.3(14) . . . . ?
C20 C19 C18 C21 178.8(9) . . . . ?
C34 C29 C30 C31 -1.3(14) . . . . ?
C34 C33 C32 C31 1.3(16) . . . . ?
C34 C33 C32 C35 179.1(10) . . . . ?
C23 C22 C27 C26 -1.8(14) . . . . ?
C6 C1 C2 C3 -0.1(12) . . . . ?
C6 C5 C4 C3 -1.5(13) . . . . ?
C6 C5 C4 C7 178.3(9) . . . . ?
C14 C11 C10 C9 -179.4(11) . . . . ?
C14 C11 C12 C13 178.3(10) . . . . ?
C30 C29 C34 C33 0.6(14) . . . . ?
C30 C31 C32 C33 -2.0(17) . . . . ?
C30 C31 C32 C35 -179.9(10) . . . . ?
C41 C36 C37 C38 -2.5(14) . . . . ?
C41 C40 C39 C42 177.8(10) . . . . ?
C41 C40 C39 C38 -2.1(16) . . . . ?
C10 C11 C12 C13 -1.4(17) . . . . ?
C12 C11 C10 C9 0.4(19) . . . . ?
C28 C25 C24 C23 178.7(10) . . . . ?
C28 C25 C26 C27 -177.4(10) . . . . ?
C27 C22 C23 C24 3.1(13) . . . . ?
C37 C36 C41 C40 2.5(13) . . . . ?
C37 C38 C39 C42 -177.9(10) . . . . ?
C37 C38 C39 C40 2.0(16) . . . . ?
C24 C25 C26 C27 5.2(16) . . . . ?
C13 C8 C9 C10 -2.7(17) . . . . ?
C39 C40 C41 C36 -0.2(16) . . . . ?
C39 C38 C37 C36 0.3(16) . . . . ?
C2 C1 C6 C5 -0.4(11) . . . . ?
C2 C3 C4 C5 1.0(14) . . . . ?
C2 C3 C4 C7 -178.7(10) . . . . ?
C4 C5 C6 C1 1.2(12) . . . . ?
C4 C3 C2 C1 -0.2(15) . . . . ?
C26 C25 C24 C23 -3.9(15) . . . . ?
Na4 Cu2 O12 Si6 175.4(5) . . . . ?
Na4 Si3 O6 Cu2 168.3(7) . . . . ?
Na4 Si3 O7 Si4 -84.0(5) . . . 2 ?
Na4 Si3 O5 Si2 2.4(5) . . . . ?
Na4 Si3 C15 C16 108.0(7) . . . . ?
Na4 Si3 C15 C20 -75.1(6) . . . . ?
Na4 O5S C11S C12S 69(2) . . . . ?
Na4 O3S C5S C6S -130(2) . . . . ?
Na4 O8S C9S C10S -21(4) . . . . ?
Na4 C10S C9S O8S 18(3) . . . . ?
Na2 Si4 O8 Cu1 161.6(6) . . . . ?
Na2 Si4 O9 Si5 -7.9(6) . . . . ?
Na2 Si4 C22 C23 82.3(7) . . . . ?
Na2 Si4 C22 C27 -94.9(8) . . . . ?
Na2 O2S C3S C4S 38.4(15) . . . . ?
Na3 Cu2 O12 Si6 131.1(5) . . . . ?
Na3 Si3 O6 Cu2 117.0(6) . . . . ?
Na3 Si3 O7 Si4 -66.1(5) . . . 2 ?
Na3 Si3 O5 Si2 -42.1(5) . . . . ?
Na3 Si3 O5 Na1 80.9(4) . . . 2 ?
Na3 Si3 C15 C16 126.9(7) . . . . ?
Na3 Si3 C15 C20 -56.2(7) . . . . ?
Na3 Si5 O10 Cu2 90.7(4) 2 . . . ?
Na3 Si5 O10 Cu1 -90.2(4) 2 . . . ?
Na3 Si5 O9 Si4 128.9(5) 2 . . . ?
Na3 Si5 O11 Si6 -128.7(5) 2 . . . ?
Na3 Si5 C29 C34 19.4(9) 2 . . . ?
Na3 Si5 C29 C30 -152.8(6) 2 . . . ?
Na3 Si6 O12 Cu2 -121.9(5) . . . . ?
Na3 Si6 O11 Si5 44.4(6) . . . . ?
Na3 Si6 O11 Na3 -74.5(4) . . . 2 ?
Na3 Si6 O13 Si6 64.53(14) . . . 2 ?
Na3 Si6 C36 C41 68.1(7) . . . . ?
Na3 Si6 C36 C37 -109.1(7) . . . . ?
Na1 Cu1 O8 Si4 -134.9(5) . . . . ?
Na1 Cu1 O2 Si1 142.0(6) . . . . ?
Na1 Si1 O3 Si2 24.3(6) . . . . ?
Na1 Si1 O1 Si1 69.54(11) . . . 2 ?
Na1 Si1 O2 Cu1 -135.2(7) . . . . ?
Na1 Si1 C1 C6 110.4(6) . . . . ?
Na1 Si1 C1 C2 -61.5(6) . . . . ?
Na1 Si2 O4 Cu2 -109.4(3) 2 . . . ?
Na1 Si2 O4 Cu1 114.0(3) 2 . . . ?
Na1 Si2 O3 Si1 -121.2(4) 2 . . . ?
Na1 Si2 O5 Si3 129.9(4) 2 . . . ?
Na1 Si2 C8 C9 155.5(8) 2 . . . ?
Na1 Si2 C8 C13 -23.8(10) 2 . . . ?
Na1 Si4 O8 Cu1 127.1(5) . . . . ?
Na1 Si4 O9 Si5 -40.9(6) . . . . ?
Na1 Si4 O9 Na3 78.7(4) . . . 2 ?
C2S C1S O1S Na1 157(2) . . . . ?
C2S C1S O1S H1S -75.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_aa127
_database_code_depnum_ccdc_archive 'CCDC 1442412'
_audit_update_record             
;
2015-12-14 deposited with the CCDC.
2016-02-17 downloaded from the CCDC.
;
_audit_creation_date             2015-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C120 H192 O24 Si24, C9 H18'
_chemical_formula_sum            'C129 H210 O24 Si24'
_chemical_formula_weight         2819.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0080 0.0030 '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 0.0230 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.1390 0.1360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   18.511(4)
_cell_length_b                   19.755(4)
_cell_length_c                   26.771(5)
_cell_angle_alpha                71.01(3)
_cell_angle_beta                 88.51(3)
_cell_angle_gamma                62.94(3)
_cell_volume                     8156(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    120
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.778
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            135390
_diffrn_reflns_point_group_measured_fraction_full 0.778
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        36.313
_diffrn_reflns_theta_max         34.605
_diffrn_reflns_theta_min         3.389
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.778
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  synchrotron
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.987
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17715
_reflns_number_total             22936
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1642
_refine_ls_number_reflns         22936
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0519
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0978P)²+1.2770P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1644
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C40(H40), C42(H42), C43(H43), C45(H45), C46(H46), C48(H48),
 C49(H49), C52(H52), C53(H53), C55(H55), C56(H56), C59(H59), C60(H60), C62(H62),
  C63(H63), C66(H66), C67(H67), C69(H69), C70(H70), C73(H73), C74(H74),
 C76(H76), C77(H77), C83(H83), C84(H84), C86(H86), C87(H87), C96(H96), C97(H97),
  C99(H99), C100(H100), C103(H103), C104(H104), C106(H106), C107(H107),
 C110(H110), C111(H111), C113(H113), C114(H114), C118(H118), C119(H119),
 C121(H121), C122(H122), C125(H125), C126(H126), C127(H127), C128(H128)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,
 H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C), C57(H57A,
 H57B,H57C), C64(H64A,H64B,H64C), C71(H71A,H71B,H71C), C78(H78A,H78B,H78C),
 C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C88(H88A,H88B,
 H88C), C89(H89A,H89B,H89C), C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,
 H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C101(H10D,H10E,H10F),
 C108(H10G,H10H,H10I), C115(H11D,H11E,H11F), C116(H11G,H11H,H11I), C123(H12D,
 H12E,H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Si1 Si 0.57948(6) 0.36997(5) 0.09567(3) 0.0361(2) Uani 1 1 d . . . . .
Si2 Si 0.59995(6) 0.45939(5) 0.16897(3) 0.0353(2) Uani 1 1 d . . . . .
Si3 Si 0.75257(6) 0.47253(5) 0.12648(3) 0.0355(2) Uani 1 1 d . . . . .
Si4 Si 1.01596(7) 0.41317(7) 0.13349(4) 0.0529(3) Uani 1 1 d . . . . .
Si5 Si 0.88072(6) 0.47162(5) 0.20355(3) 0.0353(2) Uani 1 1 d . . . . .
Si6 Si 1.03441(6) 0.52891(6) 0.29903(4) 0.0419(2) Uani 1 1 d . . . . .
Si7 Si 0.87532(6) 0.62486(5) 0.21261(3) 0.0346(2) Uani 1 1 d . . . . .
Si8 Si 0.69468(7) 0.63709(6) 0.03247(4) 0.0553(3) Uani 1 1 d . . . . .
Si9 Si 0.78580(6) 0.95812(6) 0.25788(4) 0.0401(2) Uani 1 1 d . . . . .
Si10 Si 0.65492(5) 0.91973(5) 0.22418(3) 0.0298(2) Uani 1 1 d . . . . .
Si11 Si 0.43892(6) 1.17439(5) 0.23325(3) 0.0353(2) Uani 1 1 d . . . . .
Si12 Si 0.50100(5) 0.98490(5) 0.27708(3) 0.0280(2) Uani 1 1 d . . . . .
Si13 Si 0.72050(6) 0.73636(5) 0.25529(3) 0.0348(2) Uani 1 1 d . . . . .
Si14 Si 0.56884(6) 0.72182(5) 0.22307(3) 0.0383(2) Uani 1 1 d . . . . .
Si15 Si 0.30401(6) 1.06418(5) 0.13022(3) 0.0365(2) Uani 1 1 d . . . . .
Si16 Si 0.32716(5) 1.01047(5) 0.25552(3) 0.0287(2) Uani 1 1 d . . . . .
Si17 Si 0.08057(6) 1.02688(5) 0.28007(3) 0.0340(2) Uani 1 1 d . . . . .
Si18 Si 0.26352(5) 0.89010(5) 0.31551(3) 0.0295(2) Uani 1 1 d . . . . .
Si19 Si 0.24256(5) 0.75353(5) 0.29753(3) 0.0304(2) Uani 1 1 d . . . . .
Si20 Si 0.18451(6) 0.71302(5) 0.41162(3) 0.0384(2) Uani 1 1 d . . . . .
Si21 Si 0.39388(5) 0.59172(5) 0.29340(3) 0.0283(2) Uani 1 1 d . . . . .
Si22 Si 0.42586(5) 0.58574(5) 0.17931(3) 0.0291(2) Uani 1 1 d . . . . .
Si23 Si 0.29152(5) 0.53969(5) 0.16485(3) 0.0324(2) Uani 1 1 d . . . . .
Si24 Si 0.53424(6) 0.50935(5) 0.38764(3) 0.0334(2) Uani 1 1 d . . . . .
O1 O 0.95381(17) 0.56937(18) 0.25624(11) 0.0809(10) Uani 1 1 d . . . . .
O2 O 0.80160(16) 0.67790(13) 0.23728(9) 0.0581(7) Uani 1 1 d . . . . .
O3 O 0.71709(13) 0.82435(11) 0.23823(7) 0.0332(5) Uani 1 1 d . . . . .
O4 O 0.69759(13) 0.95991(12) 0.24841(7) 0.0332(5) Uani 1 1 d . . . . .
O5 O 0.57420(12) 0.92771(11) 0.25217(7) 0.0297(5) Uani 1 1 d . . . . .
O6 O 0.47517(13) 1.07791(11) 0.24274(8) 0.0351(5) Uani 1 1 d . . . . .
O7 O 0.30188(14) 1.05868(12) 0.19254(7) 0.0374(5) Uani 1 1 d . . . . .
O8 O 0.30172(12) 0.93869(11) 0.27247(7) 0.0306(5) Uani 1 1 d . . . . .
O9 O 0.16634(12) 0.94704(11) 0.31234(7) 0.0318(5) Uani 1 1 d . . . . .
O10 O 0.21000(14) 0.72227(13) 0.35185(8) 0.0432(6) Uani 1 1 d . . . . .
O11 O 0.27994(13) 0.81199(11) 0.30037(8) 0.0340(5) Uani 1 1 d . . . . .
O12 O 0.31426(13) 0.67649(11) 0.28754(8) 0.0350(5) Uani 1 1 d . . . . .
O13 O 0.38116(12) 0.53226(11) 0.17922(7) 0.0315(5) Uani 1 1 d . . . . .
O14 O 0.42359(13) 0.59933(12) 0.23564(7) 0.0328(5) Uani 1 1 d . . . . .
O15 O 0.46681(13) 0.57529(12) 0.33452(7) 0.0355(5) Uani 1 1 d . . . . .
O16 O 0.52007(12) 0.53789(12) 0.17188(8) 0.0327(5) Uani 1 1 d . . . . .
O17 O 0.57527(17) 0.42932(14) 0.12671(9) 0.0572(7) Uani 1 1 d . . . . .
O18 O 0.66766(15) 0.48784(14) 0.14879(9) 0.0507(6) Uani 1 1 d . . . . .
O19 O 0.73689(16) 0.54262(14) 0.07076(8) 0.0519(6) Uani 1 1 d . . . . .
O20 O 0.85145(17) 0.56448(13) 0.19674(8) 0.0537(7) Uani 1 1 d . . . . .
O21 O 0.80937(15) 0.47292(16) 0.17003(9) 0.0571(7) Uani 1 1 d . . . . .
O22 O 0.96615(15) 0.43207(15) 0.18234(9) 0.0507(6) Uani 1 1 d . . . . .
O23 O 0.64026(15) 0.74898(14) 0.22373(8) 0.0492(6) Uani 1 1 d . . . . .
O24 O 0.42518(12) 0.96652(11) 0.27291(7) 0.0291(5) Uani 1 1 d . . . . .
C10 C 1.0499(3) 0.6097(3) 0.3073(2) 0.0935(17) Uani 1 1 d . . . . .
H10A H 1.1008 0.5857 0.3316 0.140 Uiso 1 1 calc GR . . . .
H10B H 1.0036 0.6426 0.3222 0.140 Uiso 1 1 calc GR . . . .
H10C H 1.0536 0.6441 0.2726 0.140 Uiso 1 1 calc GR . . . .
C11 C 1.0159(3) 0.4670(3) 0.36093(16) 0.0807(15) Uani 1 1 d . . . . .
H11A H 1.0079 0.4248 0.3542 0.121 Uiso 1 1 calc GR . . . .
H11B H 0.9668 0.5017 0.3729 0.121 Uiso 1 1 calc GR . . . .
H11C H 1.0632 0.4415 0.3887 0.121 Uiso 1 1 calc GR . . . .
C12 C 1.1206(3) 0.4637(2) 0.27272(15) 0.0599(11) Uani 1 1 d . . . . .
H12A H 1.1088 0.4233 0.2664 0.090 Uiso 1 1 calc GR . . . .
H12B H 1.1705 0.4359 0.2986 0.090 Uiso 1 1 calc GR . . . .
H12C H 1.1285 0.4970 0.2391 0.090 Uiso 1 1 calc GR . . . .
C13 C 1.1162(2) 0.4091(3) 0.14521(15) 0.0594(11) Uani 1 1 d . . . . .
H13A H 1.1073 0.4617 0.1457 0.089 Uiso 1 1 calc GR . . . .
H13B H 1.1479 0.3968 0.1166 0.089 Uiso 1 1 calc GR . . . .
H13C H 1.1464 0.3667 0.1796 0.089 Uiso 1 1 calc GR . . . .
C14 C 0.9554(3) 0.4961(4) 0.07080(15) 0.106(2) Uani 1 1 d . . . . .
H14A H 0.9043 0.4949 0.0638 0.159 Uiso 1 1 calc GR . . . .
H14B H 0.9870 0.4892 0.0413 0.159 Uiso 1 1 calc GR . . . .
H14C H 0.9425 0.5484 0.0740 0.159 Uiso 1 1 calc GR . . . .
C15 C 1.0306(3) 0.3150(4) 0.1331(3) 0.135(3) Uani 1 1 d . . . . .
H15A H 1.0646 0.3005 0.1058 0.202 Uiso 1 1 calc GR . . . .
H15B H 0.9772 0.3189 0.1251 0.202 Uiso 1 1 calc GR . . . .
H15C H 1.0579 0.2732 0.1682 0.202 Uiso 1 1 calc GR . . . .
C16 C 0.7352(3) 0.6363(3) -0.03158(16) 0.0976(18) Uani 1 1 d . . . . .
H16A H 0.7129 0.6922 -0.0569 0.146 Uiso 1 1 calc GR . . . .
H16B H 0.7190 0.6051 -0.0464 0.146 Uiso 1 1 calc GR . . . .
H16C H 0.7952 0.6113 -0.0253 0.146 Uiso 1 1 calc GR . . . .
C17 C 0.7248(3) 0.6944(3) 0.0631(2) 0.0933(16) Uani 1 1 d . . . . .
H17A H 0.7840 0.6752 0.0643 0.140 Uiso 1 1 calc GR . . . .
H17B H 0.7110 0.6858 0.0994 0.140 Uiso 1 1 calc GR . . . .
H17C H 0.6954 0.7525 0.0416 0.140 Uiso 1 1 calc GR . . . .
C18 C 0.5839(3) 0.6762(3) 0.0259(2) 0.1004(18) Uani 1 1 d . . . . .
H18A H 0.5570 0.7306 -0.0015 0.151 Uiso 1 1 calc GR . . . .
H18B H 0.5653 0.6790 0.0601 0.151 Uiso 1 1 calc GR . . . .
H18C H 0.5697 0.6399 0.0156 0.151 Uiso 1 1 calc GR . . . .
C19 C 0.0490(2) 1.0961(2) 0.31821(14) 0.0493(9) Uani 1 1 d . . . . .
H19A H 0.0411 1.0687 0.3540 0.074 Uiso 1 1 calc GR . . . .
H19B H -0.0024 1.1450 0.2997 0.074 Uiso 1 1 calc GR . . . .
H19C H 0.0917 1.1115 0.3212 0.074 Uiso 1 1 calc GR . . . .
C20 C 0.0028(2) 0.9935(2) 0.27696(14) 0.0472(9) Uani 1 1 d . . . . .
H20A H 0.0217 0.9539 0.2588 0.071 Uiso 1 1 calc GR . . . .
H20B H -0.0491 1.0405 0.2572 0.071 Uiso 1 1 calc GR . . . .
H20C H -0.0054 0.9684 0.3133 0.071 Uiso 1 1 calc GR . . . .
C21 C 0.0953(2) 1.0770(2) 0.21204(12) 0.0425(8) Uani 1 1 d . . . . .
H21A H 0.1401 1.0898 0.2143 0.064 Uiso 1 1 calc GR . . . .
H21B H 0.0447 1.1272 0.1940 0.064 Uiso 1 1 calc GR . . . .
H21C H 0.1088 1.0405 0.1918 0.064 Uiso 1 1 calc GR . . . .
C22 C 0.5254(2) 1.1973(2) 0.22216(15) 0.0556(10) Uani 1 1 d . . . . .
H22A H 0.5694 1.1611 0.2525 0.083 Uiso 1 1 calc GR . . . .
H22B H 0.5068 1.2539 0.2188 0.083 Uiso 1 1 calc GR . . . .
H22C H 0.5459 1.1892 0.1893 0.083 Uiso 1 1 calc GR . . . .
C23 C 0.3616(2) 1.2312(2) 0.17309(13) 0.0511(10) Uani 1 1 d . . . . .
H23A H 0.3878 1.2204 0.1423 0.077 Uiso 1 1 calc GR . . . .
H23B H 0.3366 1.2894 0.1668 0.077 Uiso 1 1 calc GR . . . .
H23C H 0.3191 1.2139 0.1782 0.077 Uiso 1 1 calc GR . . . .
C24 C 0.3955(2) 1.1969(2) 0.29215(13) 0.0453(9) Uani 1 1 d . . . . .
H24A H 0.3522 1.1810 0.2996 0.068 Uiso 1 1 calc GR . . . .
H24B H 0.3725 1.2552 0.2852 0.068 Uiso 1 1 calc GR . . . .
H24C H 0.4388 1.1663 0.3231 0.068 Uiso 1 1 calc GR . . . .
C25 C 0.2776(3) 0.6661(3) 0.45993(15) 0.0655(11) Uani 1 1 d . . . . .
H25A H 0.3174 0.6149 0.4563 0.098 Uiso 1 1 calc GR . . . .
H25B H 0.2635 0.6555 0.4962 0.098 Uiso 1 1 calc GR . . . .
H25C H 0.3014 0.7030 0.4530 0.098 Uiso 1 1 calc GR . . . .
C26 C 0.1353(3) 0.6468(2) 0.42595(16) 0.0636(11) Uani 1 1 d . . . . .
H26A H 0.0852 0.6731 0.4005 0.095 Uiso 1 1 calc GR . . . .
H26B H 0.1215 0.6377 0.4623 0.095 Uiso 1 1 calc GR . . . .
H26C H 0.1731 0.5946 0.4227 0.095 Uiso 1 1 calc GR . . . .
C27 C 0.1111(3) 0.8136(2) 0.41277(14) 0.0568(10) Uani 1 1 d . . . . .
H27A H 0.1359 0.8498 0.4026 0.085 Uiso 1 1 calc GR . . . .
H27B H 0.0966 0.8085 0.4488 0.085 Uiso 1 1 calc GR . . . .
H27C H 0.0615 0.8364 0.3875 0.085 Uiso 1 1 calc GR . . . .
C28 C 0.8096(2) 1.0076(2) 0.19237(15) 0.0598(11) Uani 1 1 d . . . . .
H28A H 0.8088 0.9807 0.1676 0.090 Uiso 1 1 calc GR . . . .
H28B H 0.8641 1.0031 0.1972 0.090 Uiso 1 1 calc GR . . . .
H28C H 0.7685 1.0650 0.1777 0.090 Uiso 1 1 calc GR . . . .
C29 C 0.7733(3) 1.0158(3) 0.30251(17) 0.0659(12) Uani 1 1 d . . . . .
H29A H 0.7304 1.0720 0.2852 0.099 Uiso 1 1 calc GR . . . .
H29B H 0.8252 1.0153 0.3100 0.099 Uiso 1 1 calc GR . . . .
H29C H 0.7578 0.9907 0.3360 0.099 Uiso 1 1 calc GR . . . .
C30 C 0.8663(2) 0.8521(2) 0.28830(16) 0.0649(11) Uani 1 1 d . . . . .
H30A H 0.8519 0.8259 0.3219 0.097 Uiso 1 1 calc GR . . . .
H30B H 0.9186 0.8509 0.2953 0.097 Uiso 1 1 calc GR . . . .
H30C H 0.8713 0.8230 0.2639 0.097 Uiso 1 1 calc GR . . . .
C31 C 0.6586(2) 0.2647(2) 0.13174(14) 0.0496(9) Uani 1 1 d . . . . .
H31A H 0.7130 0.2616 0.1302 0.074 Uiso 1 1 calc GR . . . .
H31B H 0.6552 0.2287 0.1151 0.074 Uiso 1 1 calc GR . . . .
H31C H 0.6498 0.2480 0.1691 0.074 Uiso 1 1 calc GR . . . .
C32 C 0.4781(2) 0.3747(2) 0.09174(17) 0.0657(11) Uani 1 1 d . . . . .
H32A H 0.4616 0.3647 0.1274 0.099 Uiso 1 1 calc GR . . . .
H32B H 0.4809 0.3333 0.0781 0.099 Uiso 1 1 calc GR . . . .
H32C H 0.4379 0.4286 0.0677 0.099 Uiso 1 1 calc GR . . . .
C33 C 0.6043(2) 0.4084(2) 0.02839(13) 0.0529(10) Uani 1 1 d . . . . .
H33A H 0.5926 0.4648 0.0201 0.079 Uiso 1 1 calc GR . . . .
H33B H 0.5709 0.4058 0.0020 0.079 Uiso 1 1 calc GR . . . .
H33C H 0.6625 0.3749 0.0274 0.079 Uiso 1 1 calc GR . . . .
C34 C 0.2645(2) 0.5755(2) 0.09165(13) 0.0532(10) Uani 1 1 d . . . . .
H34A H 0.2604 0.6295 0.0755 0.080 Uiso 1 1 calc GR . . . .
H34B H 0.2118 0.5783 0.0833 0.080 Uiso 1 1 calc GR . . . .
H34C H 0.3071 0.5376 0.0774 0.080 Uiso 1 1 calc GR . . . .
C35 C 0.2120(2) 0.6126(2) 0.19087(14) 0.0462(9) Uani 1 1 d . . . . .
H35A H 0.2246 0.5930 0.2298 0.069 Uiso 1 1 calc GR . . . .
H35B H 0.1584 0.6181 0.1811 0.069 Uiso 1 1 calc GR . . . .
H35C H 0.2105 0.6656 0.1755 0.069 Uiso 1 1 calc GR . . . .
C36 C 0.3037(2) 0.43604(19) 0.19687(14) 0.0450(9) Uani 1 1 d . . . . .
H36A H 0.3503 0.3979 0.1851 0.067 Uiso 1 1 calc GR . . . .
H36B H 0.2537 0.4353 0.1867 0.067 Uiso 1 1 calc GR . . . .
H36C H 0.3136 0.4201 0.2358 0.067 Uiso 1 1 calc GR . . . .
C37 C 0.9186(3) 0.1392(2) 0.09717(16) 0.0635(11) Uani 1 1 d . . . . .
H37A H 0.9785 0.1153 0.1032 0.095 Uiso 1 1 calc GR . . . .
H37B H 0.9008 0.1459 0.0609 0.095 Uiso 1 1 calc GR . . . .
H37C H 0.9014 0.1032 0.1231 0.095 Uiso 1 1 calc GR . . . .
C38 C 0.8804(2) 0.2207(2) 0.10378(14) 0.0477(9) Uani 1 1 d . . . . .
C39 C 0.8720(2) 0.2268(2) 0.15386(14) 0.0491(9) Uani 1 1 d . . . . .
H39 H 0.8923 0.1786 0.1845 0.059 Uiso 1 1 calc R . . . .
C40 C 0.8351(2) 0.3009(2) 0.16032(13) 0.0448(9) Uani 1 1 d . . . . .
H40 H 0.8308 0.3025 0.1954 0.054 Uiso 1 1 calc R . . . .
C41 C 0.8039(2) 0.3735(2) 0.11708(12) 0.0373(8) Uani 1 1 d . . . . .
C42 C 0.8128(2) 0.3672(2) 0.06644(13) 0.0442(9) Uani 1 1 d . . . . .
H42 H 0.7927 0.4153 0.0357 0.053 Uiso 1 1 calc R . . . .
C43 C 0.8502(2) 0.2926(2) 0.06019(14) 0.0497(9) Uani 1 1 d . . . . .
H43 H 0.8554 0.2905 0.0253 0.060 Uiso 1 1 calc R . . . .
C44 C 0.8940(2) 0.6905(2) 0.15271(12) 0.0397(8) Uani 1 1 d . . . . .
C45 C 0.8407(3) 0.7709(2) 0.12775(15) 0.0617(11) Uani 1 1 d . . . . .
H45 H 0.7933 0.7958 0.1432 0.074 Uiso 1 1 calc R . . . .
C46 C 0.8536(3) 0.8176(3) 0.08043(17) 0.0735(13) Uani 1 1 d . . . . .
H46 H 0.8147 0.8734 0.0644 0.088 Uiso 1 1 calc R . . . .
C47 C 0.9199(3) 0.7857(3) 0.05661(15) 0.0627(12) Uani 1 1 d . . . . .
C48 C 0.9742(3) 0.7060(4) 0.08143(19) 0.0964(17) Uani 1 1 d . . . . .
H48 H 1.0222 0.6820 0.0663 0.116 Uiso 1 1 calc R . . . .
C49 C 0.9615(3) 0.6591(3) 0.12805(17) 0.0806(14) Uani 1 1 d . . . . .
H49 H 1.0006 0.6033 0.1437 0.097 Uiso 1 1 calc R . . . .
C50 C 0.9339(3) 0.8370(3) 0.00478(16) 0.0938(17) Uani 1 1 d . . . . .
H50A H 0.8844 0.8896 -0.0100 0.141 Uiso 1 1 calc GR . . . .
H50B H 0.9459 0.8088 -0.0209 0.141 Uiso 1 1 calc GR . . . .
H50C H 0.9802 0.8454 0.0119 0.141 Uiso 1 1 calc GR . . . .
C51 C 0.36777(19) 0.50780(17) 0.31835(10) 0.0295(7) Uani 1 1 d . . . . .
C52 C 0.2978(2) 0.51683(18) 0.34276(11) 0.0339(7) Uani 1 1 d . . . . .
H52 H 0.2595 0.5687 0.3433 0.041 Uiso 1 1 calc R . . . .
C53 C 0.2838(2) 0.45111(19) 0.36607(12) 0.0388(8) Uani 1 1 d . . . . .
H53 H 0.2356 0.4590 0.3821 0.047 Uiso 1 1 calc R . . . .
C54 C 0.3379(2) 0.37432(19) 0.36660(11) 0.0385(8) Uani 1 1 d . . . . .
C55 C 0.4073(2) 0.36506(18) 0.34184(12) 0.0375(8) Uani 1 1 d . . . . .
H55 H 0.4455 0.3129 0.3416 0.045 Uiso 1 1 calc R . . . .
C56 C 0.4216(2) 0.43020(17) 0.31776(11) 0.0330(7) Uani 1 1 d . . . . .
H56 H 0.4687 0.4224 0.3005 0.040 Uiso 1 1 calc R . . . .
C57 C 0.3234(3) 0.3024(2) 0.39372(14) 0.0562(10) Uani 1 1 d . . . . .
H57A H 0.2716 0.3204 0.4084 0.084 Uiso 1 1 calc GR . . . .
H57B H 0.3685 0.2619 0.4227 0.084 Uiso 1 1 calc GR . . . .
H57C H 0.3206 0.2781 0.3677 0.084 Uiso 1 1 calc GR . . . .
C58 C 0.3149(2) 0.85416(18) 0.38408(11) 0.0325(7) Uani 1 1 d . . . . .
C59 C 0.2768(2) 0.8881(2) 0.42197(12) 0.0411(8) Uani 1 1 d . . . . .
H59 H 0.2222 0.9313 0.4126 0.049 Uiso 1 1 calc R . . . .
C60 C 0.3179(2) 0.8595(2) 0.47331(12) 0.0492(9) Uani 1 1 d . . . . .
H60 H 0.2907 0.8836 0.4984 0.059 Uiso 1 1 calc R . . . .
C61 C 0.3972(2) 0.7971(2) 0.48843(12) 0.0425(9) Uani 1 1 d . . . . .
C62 C 0.4354(2) 0.7629(2) 0.45107(12) 0.0416(8) Uani 1 1 d . . . . .
H62 H 0.4901 0.7197 0.4606 0.050 Uiso 1 1 calc R . . . .
C63 C 0.3948(2) 0.79095(19) 0.40009(12) 0.0390(8) Uani 1 1 d . . . . .
H63 H 0.4223 0.7663 0.3753 0.047 Uiso 1 1 calc R . . . .
C64 C 0.4406(3) 0.7666(2) 0.54406(13) 0.0580(10) Uani 1 1 d . . . . .
H64A H 0.4176 0.7358 0.5692 0.087 Uiso 1 1 calc GR . . . .
H64B H 0.4334 0.8128 0.5538 0.087 Uiso 1 1 calc GR . . . .
H64C H 0.4992 0.7313 0.5454 0.087 Uiso 1 1 calc GR . . . .
C65 C 0.27393(19) 1.08357(18) 0.28973(11) 0.0307(7) Uani 1 1 d . . . . .
C66 C 0.2152(2) 1.16454(18) 0.26238(12) 0.0364(8) Uani 1 1 d . . . . .
H66 H 0.2018 1.1830 0.2247 0.044 Uiso 1 1 calc R . . . .
C67 C 0.1763(2) 1.21821(19) 0.28914(13) 0.0417(8) Uani 1 1 d . . . . .
H67 H 0.1371 1.2727 0.2695 0.050 Uiso 1 1 calc R . . . .
C68 C 0.1937(2) 1.1935(2) 0.34414(13) 0.0404(8) Uani 1 1 d . . . . .
C69 C 0.2513(2) 1.1136(2) 0.37146(13) 0.0381(8) Uani 1 1 d . . . . .
H69 H 0.2644 1.0953 0.4091 0.046 Uiso 1 1 calc R . . . .
C70 C 0.2902(2) 1.05994(19) 0.34491(11) 0.0350(7) Uani 1 1 d . . . . .
H70 H 0.3291 1.0055 0.3649 0.042 Uiso 1 1 calc R . . . .
C71 C 0.1527(2) 1.2514(2) 0.37313(15) 0.0538(10) Uani 1 1 d . . . . .
H71A H 0.1450 1.3054 0.3512 0.081 Uiso 1 1 calc GR . . . .
H71B H 0.1870 1.2322 0.4071 0.081 Uiso 1 1 calc GR . . . .
H71C H 0.0992 1.2545 0.3800 0.081 Uiso 1 1 calc GR . . . .
C72 C 0.1591(2) 0.80827(18) 0.24111(12) 0.0361(8) Uani 1 1 d . . . . .
C73 C 0.1557(2) 0.87218(19) 0.19750(12) 0.0408(8) Uani 1 1 d . . . . .
H73 H 0.1961 0.8892 0.1977 0.049 Uiso 1 1 calc R . . . .
C74 C 0.0947(2) 0.9119(2) 0.15351(13) 0.0490(9) Uani 1 1 d . . . . .
H74 H 0.0937 0.9560 0.1247 0.059 Uiso 1 1 calc R . . . .
C75 C 0.0358(2) 0.8883(2) 0.15109(15) 0.0527(10) Uani 1 1 d . . . . .
C76 C 0.0379(2) 0.8255(2) 0.19463(16) 0.0555(10) Uani 1 1 d . . . . .
H76 H -0.0023 0.8084 0.1941 0.067 Uiso 1 1 calc R . . . .
C77 C 0.0975(2) 0.7869(2) 0.23896(14) 0.0473(9) Uani 1 1 d . . . . .
H77 H 0.0963 0.7449 0.2685 0.057 Uiso 1 1 calc R . . . .
C78 C -0.0281(3) 0.9294(3) 0.10238(17) 0.0759(13) Uani 1 1 d . . . . .
H78A H -0.0595 0.8999 0.1054 0.114 Uiso 1 1 calc GR . . . .
H78B H -0.0010 0.9296 0.0704 0.114 Uiso 1 1 calc GR . . . .
H78C H -0.0651 0.9855 0.0996 0.114 Uiso 1 1 calc GR . . . .
C79 C 0.2232(3) 1.1657(2) 0.09009(14) 0.0614(11) Uani 1 1 d . . . . .
H79A H 0.2328 1.2069 0.0970 0.092 Uiso 1 1 calc GR . . . .
H79B H 0.1697 1.1716 0.0997 0.092 Uiso 1 1 calc GR . . . .
H79C H 0.2238 1.1729 0.0521 0.092 Uiso 1 1 calc GR . . . .
C80 C 0.2821(2) 0.9862(2) 0.12183(15) 0.0545(10) Uani 1 1 d . . . . .
H80A H 0.3231 0.9324 0.1455 0.082 Uiso 1 1 calc GR . . . .
H80B H 0.2841 0.9887 0.0847 0.082 Uiso 1 1 calc GR . . . .
H80C H 0.2274 0.9960 0.1308 0.082 Uiso 1 1 calc GR . . . .
C81 C 0.4054(3) 1.0501(3) 0.11276(18) 0.0769(14) Uani 1 1 d . . . . .
H81A H 0.4168 1.0901 0.1201 0.115 Uiso 1 1 calc GR . . . .
H81B H 0.4060 1.0577 0.0747 0.115 Uiso 1 1 calc GR . . . .
H81C H 0.4474 0.9952 0.1341 0.115 Uiso 1 1 calc GR . . . .
C82 C 0.53382(19) 0.96194(18) 0.34795(11) 0.0318(7) Uani 1 1 d . . . . .
C83 C 0.5821(2) 0.9924(2) 0.36141(12) 0.0416(8) Uani 1 1 d . . . . .
H83 H 0.5994 1.0238 0.3338 0.050 Uiso 1 1 calc R . . . .
C84 C 0.6054(2) 0.9783(2) 0.41404(13) 0.0472(9) Uani 1 1 d . . . . .
H84 H 0.6386 0.9997 0.4219 0.057 Uiso 1 1 calc R . . . .
C85 C 0.5810(2) 0.9334(2) 0.45537(12) 0.0433(8) Uani 1 1 d . . . . .
C86 C 0.5338(2) 0.90223(19) 0.44240(12) 0.0410(8) Uani 1 1 d . . . . .
H86 H 0.5171 0.8704 0.4702 0.049 Uiso 1 1 calc R . . . .
C87 C 0.5102(2) 0.91620(18) 0.39000(11) 0.0338(7) Uani 1 1 d . . . . .
H87 H 0.4773 0.8943 0.3824 0.041 Uiso 1 1 calc R . . . .
C88 C 0.6066(3) 0.9178(2) 0.51282(13) 0.0563(10) Uani 1 1 d . . . . .
H88A H 0.5635 0.9145 0.5339 0.084 Uiso 1 1 calc GR . . . .
H88B H 0.6154 0.9622 0.5147 0.084 Uiso 1 1 calc GR . . . .
H88C H 0.6576 0.8664 0.5271 0.084 Uiso 1 1 calc GR . . . .
C89 C 0.6175(2) 0.6103(2) 0.24480(14) 0.0463(9) Uani 1 1 d . . . . .
H89A H 0.6564 0.5916 0.2207 0.069 Uiso 1 1 calc GR . . . .
H89B H 0.5753 0.5935 0.2440 0.069 Uiso 1 1 calc GR . . . .
H89C H 0.6466 0.5864 0.2812 0.069 Uiso 1 1 calc GR . . . .
C90 C 0.5175(3) 0.7705(2) 0.15344(14) 0.0637(11) Uani 1 1 d . . . . .
H90A H 0.4719 0.7589 0.1508 0.096 Uiso 1 1 calc GR . . . .
H90B H 0.5568 0.7492 0.1302 0.096 Uiso 1 1 calc GR . . . .
H90C H 0.4965 0.8294 0.1422 0.096 Uiso 1 1 calc GR . . . .
C91 C 0.4970(3) 0.7588(2) 0.26847(16) 0.0625(11) Uani 1 1 d . . . . .
H91A H 0.5259 0.7322 0.3051 0.094 Uiso 1 1 calc GR . . . .
H91B H 0.4520 0.7462 0.2665 0.094 Uiso 1 1 calc GR . . . .
H91C H 0.4749 0.8177 0.2579 0.094 Uiso 1 1 calc GR . . . .
C92 C 0.6159(2) 0.4269(2) 0.36991(14) 0.0496(9) Uani 1 1 d . . . . .
H92A H 0.5921 0.3998 0.3564 0.074 Uiso 1 1 calc GR . . . .
H92B H 0.6564 0.3875 0.4016 0.074 Uiso 1 1 calc GR . . . .
H92C H 0.6427 0.4496 0.3423 0.074 Uiso 1 1 calc GR . . . .
C93 C 0.5766(2) 0.5642(2) 0.41062(13) 0.0488(9) Uani 1 1 d . . . . .
H93A H 0.6041 0.5852 0.3827 0.073 Uiso 1 1 calc GR . . . .
H93B H 0.6161 0.5270 0.4431 0.073 Uiso 1 1 calc GR . . . .
H93C H 0.5320 0.6095 0.4182 0.073 Uiso 1 1 calc GR . . . .
C94 C 0.4837(2) 0.4668(2) 0.44021(12) 0.0485(9) Uani 1 1 d . . . . .
H94A H 0.4418 0.5105 0.4506 0.073 Uiso 1 1 calc GR . . . .
H94B H 0.5246 0.4259 0.4714 0.073 Uiso 1 1 calc GR . . . .
H94C H 0.4578 0.4416 0.4264 0.073 Uiso 1 1 calc GR . . . .
C95 C 0.7258(2) 0.69304(18) 0.32820(11) 0.0336(7) Uani 1 1 d . . . . .
C96 C 0.7795(2) 0.6127(2) 0.35794(13) 0.0467(9) Uani 1 1 d . . . . .
H96 H 0.8173 0.5790 0.3408 0.056 Uiso 1 1 calc R . . . .
C97 C 0.7790(3) 0.5807(2) 0.41215(13) 0.0559(10) Uani 1 1 d . . . . .
H97 H 0.8162 0.5253 0.4313 0.067 Uiso 1 1 calc R . . . .
C98 C 0.7259(2) 0.6271(2) 0.43911(12) 0.0468(9) Uani 1 1 d . . . . .
C99 C 0.6739(2) 0.7062(2) 0.41029(13) 0.0547(10) Uani 1 1 d . . . . .
H99 H 0.6370 0.7399 0.4278 0.066 Uiso 1 1 calc R . . . .
C100 C 0.6736(2) 0.7387(2) 0.35607(13) 0.0522(10) Uani 1 1 d . . . . .
H100 H 0.6363 0.7943 0.3373 0.063 Uiso 1 1 calc R . . . .
C101 C 0.7251(3) 0.5919(2) 0.49809(14) 0.0695(12) Uani 1 1 d . . . . .
H10D H 0.6927 0.5629 0.5039 0.104 Uiso 1 1 calc GR . . . .
H10E H 0.7007 0.6358 0.5126 0.104 Uiso 1 1 calc GR . . . .
H10F H 0.7814 0.5540 0.5161 0.104 Uiso 1 1 calc GR . . . .
C102 C 0.8886(2) 0.41130(18) 0.27414(12) 0.0333(7) Uani 1 1 d . . . . .
C103 C 0.9430(2) 0.32887(19) 0.29681(12) 0.0379(8) Uani 1 1 d . . . . .
H103 H 0.9797 0.3022 0.2758 0.046 Uiso 1 1 calc R . . . .
C104 C 0.9447(2) 0.2848(2) 0.34928(13) 0.0451(9) Uani 1 1 d . . . . .
H104 H 0.9821 0.2283 0.3635 0.054 Uiso 1 1 calc R . . . .
C105 C 0.8936(2) 0.3210(2) 0.38114(13) 0.0493(9) Uani 1 1 d . . . . .
C106 C 0.8382(2) 0.4034(2) 0.35890(14) 0.0513(10) Uani 1 1 d . . . . .
H106 H 0.8014 0.4296 0.3800 0.062 Uiso 1 1 calc R . . . .
C107 C 0.8362(2) 0.4474(2) 0.30675(13) 0.0438(9) Uani 1 1 d . . . . .
H107 H 0.7983 0.5037 0.2926 0.053 Uiso 1 1 calc R . . . .
C108 C 0.8950(3) 0.2723(2) 0.43855(15) 0.0750(13) Uani 1 1 d . . . . .
H10G H 0.8451 0.2665 0.4416 0.112 Uiso 1 1 calc GR . . . .
H10H H 0.8977 0.3006 0.4619 0.112 Uiso 1 1 calc GR . . . .
H10I H 0.9431 0.2184 0.4492 0.112 Uiso 1 1 calc GR . . . .
C109 C 0.62851(19) 0.97011(17) 0.15094(11) 0.0309(7) Uani 1 1 d . . . . .
C110 C 0.6078(2) 1.05201(19) 0.12690(12) 0.0379(8) Uani 1 1 d . . . . .
H110 H 0.6096 1.0813 0.1484 0.045 Uiso 1 1 calc R . . . .
C111 C 0.5846(2) 1.0913(2) 0.07210(12) 0.0424(8) Uani 1 1 d . . . . .
H111 H 0.5695 1.1474 0.0568 0.051 Uiso 1 1 calc R . . . .
C112 C 0.5829(2) 1.0502(2) 0.03930(12) 0.0395(8) Uani 1 1 d . . . . .
C113 C 0.6038(2) 0.9693(2) 0.06302(12) 0.0409(8) Uani 1 1 d . . . . .
H113 H 0.6030 0.9399 0.0413 0.049 Uiso 1 1 calc R . . . .
C114 C 0.6260(2) 0.92970(19) 0.11786(12) 0.0372(8) Uani 1 1 d . . . . .
H114 H 0.6397 0.8739 0.1330 0.045 Uiso 1 1 calc R . . . .
C115 C 0.5571(3) 1.0934(2) -0.02000(12) 0.0540(10) Uani 1 1 d . . . . .
H11D H 0.5664 1.0539 -0.0372 0.081 Uiso 1 1 calc GR . . . .
H11E H 0.5894 1.1215 -0.0342 0.081 Uiso 1 1 calc GR . . . .
H11F H 0.4988 1.1332 -0.0273 0.081 Uiso 1 1 calc GR . . . .
C116 C 0.2338(3) 0.9062(2) -0.01119(14) 0.0617(11) Uani 1 1 d . . . . .
H11G H 0.1767 0.9316 -0.0051 0.093 Uiso 1 1 calc GR . . . .
H11H H 0.2364 0.8934 -0.0439 0.093 Uiso 1 1 calc GR . . . .
H11I H 0.2564 0.9436 -0.0150 0.093 Uiso 1 1 calc GR . . . .
C117 C 0.2835(2) 0.8285(2) 0.03581(13) 0.0452(9) Uani 1 1 d . . . . .
C118 C 0.2674(2) 0.8242(2) 0.08707(13) 0.0462(9) Uani 1 1 d . . . . .
H118 H 0.2250 0.8703 0.0928 0.055 Uiso 1 1 calc R . . . .
C119 C 0.3120(2) 0.75348(19) 0.13038(13) 0.0425(8) Uani 1 1 d . . . . .
H119 H 0.3000 0.7523 0.1653 0.051 Uiso 1 1 calc R . . . .
C120 C 0.3737(2) 0.68469(18) 0.12391(11) 0.0329(7) Uani 1 1 d . . . . .
C121 C 0.3901(2) 0.6900(2) 0.07234(12) 0.0464(9) Uani 1 1 d . . . . .
H121 H 0.4328 0.6442 0.0665 0.056 Uiso 1 1 calc R . . . .
C122 C 0.3454(3) 0.7609(2) 0.02898(13) 0.0535(10) Uani 1 1 d . . . . .
H122 H 0.3578 0.7626 -0.0059 0.064 Uiso 1 1 calc R . . . .
C123 C 0.7512(3) 0.1649(3) 0.37956(16) 0.0915(17) Uani 1 1 d . . . . .
H12D H 0.7158 0.1392 0.3878 0.137 Uiso 1 1 calc GR . . . .
H12E H 0.7584 0.1810 0.4093 0.137 Uiso 1 1 calc GR . . . .
H12F H 0.8047 0.1264 0.3742 0.137 Uiso 1 1 calc GR . . . .
C124 C 0.7120(3) 0.2394(2) 0.32915(13) 0.0575(11) Uani 1 1 d . . . . .
C125 C 0.6382(3) 0.2608(2) 0.30137(13) 0.0538(10) Uani 1 1 d . . . . .
H125 H 0.6108 0.2293 0.3145 0.065 Uiso 1 1 calc R . . . .
C126 C 0.7490(2) 0.2879(2) 0.30935(14) 0.0565(10) Uani 1 1 d . . . . .
H126 H 0.7992 0.2749 0.3280 0.068 Uiso 1 1 calc R . . . .
C127 C 0.7143(2) 0.3546(2) 0.26329(13) 0.0479(9) Uani 1 1 d . . . . .
H127 H 0.7408 0.3871 0.2510 0.057 Uiso 1 1 calc R . . . .
C128 C 0.6041(2) 0.32748(19) 0.25476(12) 0.0433(9) Uani 1 1 d . . . . .
H128 H 0.5537 0.3407 0.2362 0.052 Uiso 1 1 calc R . . . .
C129 C 0.6415(2) 0.37593(19) 0.23413(12) 0.0364(8) Uani 1 1 d . . . . .
C1 C 0.9696(5) 0.9863(4) 0.5147(3) 0.139(3) Uani 1 1 d . . . . .
H1A H 0.9992 0.9416 0.5490 0.167 Uiso 1 1 calc R . . . .
H1B H 0.9258 1.0322 0.5229 0.167 Uiso 1 1 calc R . . . .
C2 C 0.9306(5) 0.9577(4) 0.4824(2) 0.151(3) Uani 1 1 d . . . . .
H2A H 0.9013 1.0020 0.4479 0.181 Uiso 1 1 calc R . . . .
H2B H 0.9741 0.9111 0.4746 0.181 Uiso 1 1 calc R . . . .
C3 C 0.8723(4) 0.9328(5) 0.5113(2) 0.140(3) Uani 1 1 d . . . . .
H3A H 0.8290 0.9799 0.5187 0.168 Uiso 1 1 calc R . . . .
H3B H 0.9019 0.8895 0.5461 0.168 Uiso 1 1 calc R . . . .
C4 C 0.8293(5) 0.9001(6) 0.4798(3) 0.160(4) Uani 1 1 d . . . . .
H4A H 0.7830 0.8978 0.4984 0.192 Uiso 1 1 calc R . . . .
H4B H 0.8053 0.9416 0.4437 0.192 Uiso 1 1 calc R . . . .
C5 C 0.8824(5) 0.8146(6) 0.4728(2) 0.163(4) Uani 1 1 d . . . . .
H5A H 0.9242 0.8187 0.4499 0.196 Uiso 1 1 calc R . . . .
H5B H 0.9119 0.7736 0.5083 0.196 Uiso 1 1 calc R . . . .
C6 C 0.8339(5) 0.7829(6) 0.4482(3) 0.160(4) Uani 1 1 d . . . . .
H6A H 0.8012 0.8253 0.4138 0.192 Uiso 1 1 calc R . . . .
H6B H 0.7952 0.7743 0.4725 0.192 Uiso 1 1 calc R . . . .
C7 C 0.8899(4) 0.7015(5) 0.4381(2) 0.143(3) Uani 1 1 d . . . . .
H7A H 0.8561 0.6930 0.4152 0.171 Uiso 1 1 calc R . . . .
H7B H 0.9332 0.7082 0.4180 0.171 Uiso 1 1 calc R . . . .
C8 C 0.9300(5) 0.6267(6) 0.4870(2) 0.160(4) Uani 1 1 d . . . . .
H8A H 0.8872 0.6226 0.5088 0.192 Uiso 1 1 calc R . . . .
H8B H 0.9679 0.6329 0.5083 0.192 Uiso 1 1 calc R . . . .
C9 C 0.9799(5) 0.5442(6) 0.4759(2) 0.162(4) Uani 1 1 d . . . . .
H9A H 1.0251 0.5481 0.4567 0.195 Uiso 1 1 calc R . . . .
H9B H 0.9428 0.5430 0.4506 0.195 Uiso 1 1 calc R . . . .


_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
Si1 O17 1.618(2) . ?
Si1 C31 1.843(4) . ?
Si1 C32 1.839(4) . ?
Si1 C33 1.848(3) . ?
Si2 O16 1.607(2) . ?
Si2 O17 1.598(2) . ?
Si2 O18 1.609(2) . ?
Si2 C129 1.843(3) . ?
Si3 O18 1.598(2) . ?
Si3 O19 1.593(2) . ?
Si3 O21 1.594(2) . ?
Si3 C41 1.846(3) . ?
Si4 O22 1.625(2) . ?
Si4 C13 1.851(4) . ?
Si4 C14 1.843(5) . ?
Si4 C15 1.835(5) . ?
Si5 O20 1.605(2) . ?
Si5 O21 1.602(2) . ?
Si5 O22 1.597(2) . ?
Si5 C102 1.844(3) . ?
Si6 O1 1.608(3) . ?
Si6 C10 1.825(4) . ?
Si6 C11 1.842(4) . ?
Si6 C12 1.834(4) . ?
Si7 O1 1.576(3) . ?
Si7 O2 1.581(2) . ?
Si7 O20 1.618(2) . ?
Si7 C44 1.844(3) . ?
Si8 O19 1.617(3) . ?
Si8 C16 1.856(5) . ?
Si8 C17 1.863(4) . ?
Si8 C18 1.823(5) . ?
Si9 O4 1.642(2) . ?
Si9 C28 1.860(4) . ?
Si9 C29 1.847(4) . ?
Si9 C30 1.839(4) . ?
Si10 O3 1.614(2) . ?
Si10 O4 1.615(2) . ?
Si10 O5 1.620(2) . ?
Si10 C109 1.847(3) . ?
Si11 O6 1.636(2) . ?
Si11 C22 1.845(4) . ?
Si11 C23 1.840(4) . ?
Si11 C24 1.842(3) . ?
Si12 O5 1.615(2) . ?
Si12 O6 1.604(2) . ?
Si12 O24 1.616(2) . ?
Si12 C82 1.850(3) . ?
Si13 O2 1.602(2) . ?
Si13 O3 1.618(2) . ?
Si13 O23 1.604(2) . ?
Si13 C95 1.843(3) . ?
Si14 O23 1.640(2) . ?
Si14 C89 1.842(3) . ?
Si14 C90 1.843(4) . ?
Si14 C91 1.841(4) . ?
Si15 O7 1.637(2) . ?
Si15 C79 1.835(4) . ?
Si15 C80 1.841(3) . ?
Si15 C81 1.839(4) . ?
Si16 O7 1.600(2) . ?
Si16 O8 1.6175(19) . ?
Si16 O24 1.616(2) . ?
Si16 C65 1.848(3) . ?
Si17 O9 1.631(2) . ?
Si17 C19 1.846(3) . ?
Si17 C20 1.849(3) . ?
Si17 C21 1.849(3) . ?
Si18 O8 1.614(2) . ?
Si18 O9 1.616(2) . ?
Si18 O11 1.616(2) . ?
Si18 C58 1.846(3) . ?
Si19 O10 1.602(2) . ?
Si19 O11 1.614(2) . ?
Si19 O12 1.599(2) . ?
Si19 C72 1.838(3) . ?
Si20 O10 1.633(2) . ?
Si20 C25 1.839(4) . ?
Si20 C26 1.851(4) . ?
Si20 C27 1.838(4) . ?
Si21 O12 1.611(2) . ?
Si21 O14 1.611(2) . ?
Si21 O15 1.608(2) . ?
Si21 C51 1.849(3) . ?
Si22 O13 1.6118(19) . ?
Si22 O14 1.612(2) . ?
Si22 O16 1.606(2) . ?
Si22 C120 1.850(3) . ?
Si23 O13 1.643(2) . ?
Si23 C34 1.848(3) . ?
Si23 C35 1.844(4) . ?
Si23 C36 1.851(3) . ?
Si24 O15 1.638(2) . ?
Si24 C92 1.841(4) . ?
Si24 C93 1.843(3) . ?
Si24 C94 1.855(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.506(5) . ?
C38 C39 1.383(5) . ?
C38 C43 1.388(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.374(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(5) . ?
C41 C42 1.400(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.363(5) . ?
C44 C49 1.379(5) . ?
C45 H45 0.9500 . ?
C45 C46 1.392(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.352(6) . ?
C47 C48 1.358(7) . ?
C47 C50 1.524(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(6) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.399(4) . ?
C51 C56 1.403(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.383(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.382(5) . ?
C54 C55 1.394(5) . ?
C54 C57 1.512(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.379(4) . ?
C56 H56 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.397(4) . ?
C58 C63 1.391(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.394(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.377(5) . ?
C61 C62 1.388(5) . ?
C61 C64 1.505(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.384(4) . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.404(4) . ?
C65 C70 1.392(4) . ?
C66 H66 0.9500 . ?
C66 C67 1.389(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.387(5) . ?
C68 C69 1.387(5) . ?
C68 C71 1.497(4) . ?
C69 H69 0.9500 . ?
C69 C70 1.384(4) . ?
C70 H70 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.390(4) . ?
C72 C77 1.393(5) . ?
C73 H73 0.9500 . ?
C73 C74 1.392(5) . ?
C74 H74 0.9500 . ?
C74 C75 1.378(5) . ?
C75 C76 1.384(5) . ?
C75 C78 1.508(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.385(5) . ?
C77 H77 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 C83 1.392(4) . ?
C82 C87 1.396(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.384(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.384(5) . ?
C85 C86 1.381(5) . ?
C85 C88 1.511(4) . ?
C86 H86 0.9500 . ?
C86 C87 1.380(4) . ?
C87 H87 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.387(4) . ?
C95 C100 1.384(5) . ?
C96 H96 0.9500 . ?
C96 C97 1.383(5) . ?
C97 H97 0.9500 . ?
C97 C98 1.379(5) . ?
C98 C99 1.359(5) . ?
C98 C101 1.507(5) . ?
C99 H99 0.9500 . ?
C99 C100 1.382(5) . ?
C100 H100 0.9500 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?
C102 C103 1.389(4) . ?
C102 C107 1.394(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.383(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.369(5) . ?
C105 C106 1.392(5) . ?
C105 C108 1.518(5) . ?
C106 H106 0.9500 . ?
C106 C107 1.375(5) . ?
C107 H107 0.9500 . ?
C108 H10G 0.9800 . ?
C108 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C109 C110 1.396(4) . ?
C109 C114 1.386(4) . ?
C110 H110 0.9500 . ?
C110 C111 1.388(4) . ?
C111 H111 0.9500 . ?
C111 C112 1.385(4) . ?
C112 C113 1.378(4) . ?
C112 C115 1.505(4) . ?
C113 H113 0.9500 . ?
C113 C114 1.388(4) . ?
C114 H114 0.9500 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C116 H11G 0.9800 . ?
C116 H11H 0.9800 . ?
C116 H11I 0.9800 . ?
C116 C117 1.517(5) . ?
C117 C118 1.380(5) . ?
C117 C122 1.373(5) . ?
C118 H118 0.9500 . ?
C118 C119 1.387(5) . ?
C119 H119 0.9500 . ?
C119 C120 1.382(4) . ?
C120 C121 1.386(4) . ?
C121 H121 0.9500 . ?
C121 C122 1.390(5) . ?
C122 H122 0.9500 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C123 C124 1.516(5) . ?
C124 C125 1.387(6) . ?
C124 C126 1.384(6) . ?
C125 H125 0.9500 . ?
C125 C128 1.380(5) . ?
C126 H126 0.9500 . ?
C126 C127 1.372(5) . ?
C127 H127 0.9500 . ?
C127 C129 1.387(5) . ?
C128 H128 0.9500 . ?
C128 C129 1.392(4) . ?
C1 C1 1.552(14) 2_776 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.522(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.482(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.618(11) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.595(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.562(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.576(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.496(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.590(11) . ?
C9 C9 1.635(15) 2_766 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?

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
O17 Si1 C31 110.78(16) . . ?
O17 Si1 C32 107.42(18) . . ?
O17 Si1 C33 107.38(15) . . ?
C31 Si1 C33 110.12(17) . . ?
C32 Si1 C31 109.98(17) . . ?
C32 Si1 C33 111.10(18) . . ?
O16 Si2 O18 106.93(12) . . ?
O16 Si2 C129 112.50(13) . . ?
O17 Si2 O16 108.15(13) . . ?
O17 Si2 O18 110.11(14) . . ?
O17 Si2 C129 109.52(13) . . ?
O18 Si2 C129 109.59(15) . . ?
O18 Si3 C41 111.60(14) . . ?
O19 Si3 O18 109.91(14) . . ?
O19 Si3 O21 110.75(14) . . ?
O19 Si3 C41 108.85(14) . . ?
O21 Si3 O18 106.64(14) . . ?
O21 Si3 C41 109.09(15) . . ?
O22 Si4 C13 107.85(15) . . ?
O22 Si4 C14 108.11(19) . . ?
O22 Si4 C15 108.5(3) . . ?
C14 Si4 C13 110.5(2) . . ?
C15 Si4 C13 110.4(2) . . ?
C15 Si4 C14 111.4(3) . . ?
O20 Si5 C102 110.19(13) . . ?
O21 Si5 O20 105.82(15) . . ?
O21 Si5 C102 107.87(14) . . ?
O22 Si5 O20 112.14(14) . . ?
O22 Si5 O21 110.73(14) . . ?
O22 Si5 C102 109.93(14) . . ?
O1 Si6 C10 108.7(2) . . ?
O1 Si6 C11 106.2(2) . . ?
O1 Si6 C12 107.20(19) . . ?
C10 Si6 C11 112.9(3) . . ?
C10 Si6 C12 111.4(2) . . ?
C12 Si6 C11 110.15(18) . . ?
O1 Si7 O2 109.72(17) . . ?
O1 Si7 O20 106.65(15) . . ?
O1 Si7 C44 112.08(16) . . ?
O2 Si7 O20 108.03(14) . . ?
O2 Si7 C44 110.44(14) . . ?
O20 Si7 C44 109.78(13) . . ?
O19 Si8 C16 104.8(2) . . ?
O19 Si8 C17 109.34(18) . . ?
O19 Si8 C18 107.8(2) . . ?
C16 Si8 C17 111.5(2) . . ?
C18 Si8 C16 112.9(3) . . ?
C18 Si8 C17 110.3(2) . . ?
O4 Si9 C28 108.89(15) . . ?
O4 Si9 C29 106.57(15) . . ?
O4 Si9 C30 109.26(15) . . ?
C29 Si9 C28 110.51(19) . . ?
C30 Si9 C28 110.2(2) . . ?
C30 Si9 C29 111.3(2) . . ?
O3 Si10 O4 109.68(11) . . ?
O3 Si10 O5 107.91(11) . . ?
O3 Si10 C109 109.08(13) . . ?
O4 Si10 O5 108.62(11) . . ?
O4 Si10 C109 110.24(12) . . ?
O5 Si10 C109 111.27(13) . . ?
O6 Si11 C22 107.11(16) . . ?
O6 Si11 C23 106.79(14) . . ?
O6 Si11 C24 110.82(13) . . ?
C23 Si11 C22 110.44(17) . . ?
C23 Si11 C24 112.06(18) . . ?
C24 Si11 C22 109.49(17) . . ?
O5 Si12 O24 107.38(11) . . ?
O5 Si12 C82 110.86(13) . . ?
O6 Si12 O5 108.39(11) . . ?
O6 Si12 O24 110.57(12) . . ?
O6 Si12 C82 110.27(12) . . ?
O24 Si12 C82 109.32(12) . . ?
O2 Si13 O3 107.50(12) . . ?
O2 Si13 O23 110.40(15) . . ?
O2 Si13 C95 109.08(14) . . ?
O3 Si13 C95 110.71(12) . . ?
O23 Si13 O3 107.14(12) . . ?
O23 Si13 C95 111.92(13) . . ?
O23 Si14 C89 108.91(15) . . ?
O23 Si14 C90 105.56(15) . . ?
O23 Si14 C91 108.78(16) . . ?
C89 Si14 C90 111.66(18) . . ?
C91 Si14 C89 110.60(17) . . ?
C91 Si14 C90 111.2(2) . . ?
O7 Si15 C79 106.44(15) . . ?
O7 Si15 C80 109.18(14) . . ?
O7 Si15 C81 108.67(16) . . ?
C79 Si15 C80 109.93(18) . . ?
C79 Si15 C81 110.9(2) . . ?
C81 Si15 C80 111.58(19) . . ?
O7 Si16 O8 109.49(11) . . ?
O7 Si16 O24 111.66(12) . . ?
O7 Si16 C65 108.11(13) . . ?
O8 Si16 C65 111.07(12) . . ?
O24 Si16 O8 106.08(11) . . ?
O24 Si16 C65 110.44(12) . . ?
O9 Si17 C19 107.51(15) . . ?
O9 Si17 C20 108.13(14) . . ?
O9 Si17 C21 110.15(14) . . ?
C19 Si17 C20 109.90(17) . . ?
C19 Si17 C21 110.67(16) . . ?
C21 Si17 C20 110.41(16) . . ?
O8 Si18 O9 110.51(11) . . ?
O8 Si18 O11 106.19(11) . . ?
O8 Si18 C58 111.50(12) . . ?
O9 Si18 C58 109.47(13) . . ?
O11 Si18 O9 110.56(11) . . ?
O11 Si18 C58 108.56(13) . . ?
O10 Si19 O11 112.12(11) . . ?
O10 Si19 C72 110.15(14) . . ?
O11 Si19 C72 109.26(12) . . ?
O12 Si19 O10 108.59(12) . . ?
O12 Si19 O11 107.63(11) . . ?
O12 Si19 C72 109.02(13) . . ?
O10 Si20 C25 109.00(16) . . ?
O10 Si20 C26 107.18(15) . . ?
O10 Si20 C27 109.27(14) . . ?
C25 Si20 C26 110.3(2) . . ?
C27 Si20 C25 111.3(2) . . ?
C27 Si20 C26 109.64(19) . . ?
O12 Si21 C51 109.61(13) . . ?
O14 Si21 O12 107.76(12) . . ?
O14 Si21 C51 111.65(12) . . ?
O15 Si21 O12 110.12(12) . . ?
O15 Si21 O14 108.43(12) . . ?
O15 Si21 C51 109.26(12) . . ?
O13 Si22 C120 109.45(12) . . ?
O14 Si22 O13 109.90(11) . . ?
O14 Si22 C120 110.27(12) . . ?
O16 Si22 O13 109.25(11) . . ?
O16 Si22 O14 108.21(12) . . ?
O16 Si22 C120 109.74(13) . . ?
O13 Si23 C34 109.76(14) . . ?
O13 Si23 C35 110.05(13) . . ?
O13 Si23 C36 105.53(14) . . ?
C34 Si23 C36 110.93(17) . . ?
C35 Si23 C34 108.92(17) . . ?
C35 Si23 C36 111.61(16) . . ?
O15 Si24 C92 109.37(14) . . ?
O15 Si24 C93 106.99(13) . . ?
O15 Si24 C94 109.82(15) . . ?
C92 Si24 C93 110.43(17) . . ?
C92 Si24 C94 109.68(16) . . ?
C93 Si24 C94 110.50(16) . . ?
Si7 O1 Si6 168.9(2) . . ?
Si7 O2 Si13 173.1(2) . . ?
Si10 O3 Si13 142.67(14) . . ?
Si10 O4 Si9 142.18(14) . . ?
Si12 O5 Si10 143.22(13) . . ?
Si12 O6 Si11 154.95(14) . . ?
Si16 O7 Si15 153.03(15) . . ?
Si18 O8 Si16 146.75(13) . . ?
Si18 O9 Si17 150.04(13) . . ?
Si19 O10 Si20 159.84(15) . . ?
Si19 O11 Si18 144.58(15) . . ?
Si19 O12 Si21 165.45(14) . . ?
Si22 O13 Si23 142.56(14) . . ?
Si21 O14 Si22 151.79(14) . . ?
Si21 O15 Si24 144.99(13) . . ?
Si22 O16 Si2 153.35(13) . . ?
Si2 O17 Si1 159.60(19) . . ?
Si3 O18 Si2 151.28(16) . . ?
Si3 O19 Si8 151.85(17) . . ?
Si5 O20 Si7 144.78(18) . . ?
Si3 O21 Si5 166.57(19) . . ?
Si5 O22 Si4 149.20(17) . . ?
Si13 O23 Si14 148.10(14) . . ?
Si16 O24 Si12 142.60(13) . . ?
Si6 C10 H10A 109.5 . . ?
Si6 C10 H10B 109.5 . . ?
Si6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si6 C11 H11A 109.5 . . ?
Si6 C11 H11B 109.5 . . ?
Si6 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si6 C12 H12A 109.5 . . ?
Si6 C12 H12B 109.5 . . ?
Si6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si4 C13 H13A 109.5 . . ?
Si4 C13 H13B 109.5 . . ?
Si4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si4 C14 H14A 109.5 . . ?
Si4 C14 H14B 109.5 . . ?
Si4 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si8 C16 H16A 109.5 . . ?
Si8 C16 H16B 109.5 . . ?
Si8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si8 C17 H17A 109.5 . . ?
Si8 C17 H17B 109.5 . . ?
Si8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si8 C18 H18A 109.5 . . ?
Si8 C18 H18B 109.5 . . ?
Si8 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si17 C19 H19A 109.5 . . ?
Si17 C19 H19B 109.5 . . ?
Si17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si17 C20 H20A 109.5 . . ?
Si17 C20 H20B 109.5 . . ?
Si17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si17 C21 H21A 109.5 . . ?
Si17 C21 H21B 109.5 . . ?
Si17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si11 C22 H22A 109.5 . . ?
Si11 C22 H22B 109.5 . . ?
Si11 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si11 C23 H23A 109.5 . . ?
Si11 C23 H23B 109.5 . . ?
Si11 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si11 C24 H24A 109.5 . . ?
Si11 C24 H24B 109.5 . . ?
Si11 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si20 C25 H25A 109.5 . . ?
Si20 C25 H25B 109.5 . . ?
Si20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si20 C26 H26A 109.5 . . ?
Si20 C26 H26B 109.5 . . ?
Si20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si20 C27 H27A 109.5 . . ?
Si20 C27 H27B 109.5 . . ?
Si20 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si9 C28 H28A 109.5 . . ?
Si9 C28 H28B 109.5 . . ?
Si9 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si9 C29 H29A 109.5 . . ?
Si9 C29 H29B 109.5 . . ?
Si9 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si9 C30 H30A 109.5 . . ?
Si9 C30 H30B 109.5 . . ?
Si9 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si23 C34 H34A 109.5 . . ?
Si23 C34 H34B 109.5 . . ?
Si23 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si23 C35 H35A 109.5 . . ?
Si23 C35 H35B 109.5 . . ?
Si23 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si23 C36 H36A 109.5 . . ?
Si23 C36 H36B 109.5 . . ?
Si23 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
C39 C38 C37 121.0(3) . . ?
C39 C38 C43 117.2(3) . . ?
C43 C38 C37 121.8(3) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 C38 121.6(3) . . ?
C40 C39 H39 119.2 . . ?
C39 C40 H40 119.0 . . ?
C39 C40 C41 122.0(3) . . ?
C41 C40 H40 119.0 . . ?
C40 C41 Si3 121.4(2) . . ?
C40 C41 C42 116.4(3) . . ?
C42 C41 Si3 122.3(2) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.4(3) . . ?
C43 C42 H42 119.3 . . ?
C38 C43 H43 119.3 . . ?
C42 C43 C38 121.5(3) . . ?
C42 C43 H43 119.3 . . ?
C45 C44 Si7 123.4(3) . . ?
C45 C44 C49 115.4(3) . . ?
C49 C44 Si7 121.1(3) . . ?
C44 C45 H45 118.9 . . ?
C44 C45 C46 122.1(4) . . ?
C46 C45 H45 118.9 . . ?
C45 C46 H46 119.2 . . ?
C47 C46 C45 121.7(4) . . ?
C47 C46 H46 119.2 . . ?
C46 C47 C48 116.9(4) . . ?
C46 C47 C50 121.6(4) . . ?
C48 C47 C50 121.5(4) . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.8(4) . . ?
C49 C48 H48 119.1 . . ?
C44 C49 H49 119.0 . . ?
C48 C49 C44 122.1(4) . . ?
C48 C49 H49 119.0 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 Si21 121.7(2) . . ?
C52 C51 C56 117.3(3) . . ?
C56 C51 Si21 120.8(2) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(3) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 119.1 . . ?
C54 C53 C52 121.8(3) . . ?
C54 C53 H53 119.1 . . ?
C53 C54 C55 117.7(3) . . ?
C53 C54 C57 121.4(3) . . ?
C55 C54 C57 120.9(3) . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.2(3) . . ?
C56 C55 H55 119.4 . . ?
C51 C56 H56 119.4 . . ?
C55 C56 C51 121.2(3) . . ?
C55 C56 H56 119.4 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 Si18 122.6(3) . . ?
C63 C58 Si18 120.4(2) . . ?
C63 C58 C59 117.0(3) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 C58 120.9(3) . . ?
C60 C59 H59 119.5 . . ?
C59 C60 H60 119.3 . . ?
C61 C60 C59 121.3(3) . . ?
C61 C60 H60 119.3 . . ?
C60 C61 C62 118.1(3) . . ?
C60 C61 C64 120.8(3) . . ?
C62 C61 C64 121.1(3) . . ?
C61 C62 H62 119.6 . . ?
C63 C62 C61 120.7(3) . . ?
C63 C62 H62 119.6 . . ?
C58 C63 H63 119.0 . . ?
C62 C63 C58 121.9(3) . . ?
C62 C63 H63 119.0 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 Si16 122.8(2) . . ?
C70 C65 Si16 120.7(2) . . ?
C70 C65 C66 116.5(3) . . ?
C65 C66 H66 119.2 . . ?
C67 C66 C65 121.5(3) . . ?
C67 C66 H66 119.2 . . ?
C66 C67 H67 119.5 . . ?
C68 C67 C66 121.1(3) . . ?
C68 C67 H67 119.5 . . ?
C67 C68 C71 121.3(3) . . ?
C69 C68 C67 117.8(3) . . ?
C69 C68 C71 120.9(3) . . ?
C68 C69 H69 119.4 . . ?
C70 C69 C68 121.3(3) . . ?
C70 C69 H69 119.4 . . ?
C65 C70 H70 119.1 . . ?
C69 C70 C65 121.8(3) . . ?
C69 C70 H70 119.1 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 Si19 121.2(2) . . ?
C73 C72 C77 116.6(3) . . ?
C77 C72 Si19 122.2(2) . . ?
C72 C73 H73 119.1 . . ?
C72 C73 C74 121.8(3) . . ?
C74 C73 H73 119.1 . . ?
C73 C74 H74 119.5 . . ?
C75 C74 C73 121.0(3) . . ?
C75 C74 H74 119.5 . . ?
C74 C75 C76 117.6(3) . . ?
C74 C75 C78 120.7(4) . . ?
C76 C75 C78 121.7(4) . . ?
C75 C76 H76 119.2 . . ?
C75 C76 C77 121.6(3) . . ?
C77 C76 H76 119.2 . . ?
C72 C77 H77 119.3 . . ?
C76 C77 C72 121.4(3) . . ?
C76 C77 H77 119.3 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
Si15 C79 H79A 109.5 . . ?
Si15 C79 H79B 109.5 . . ?
Si15 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Si15 C80 H80A 109.5 . . ?
Si15 C80 H80B 109.5 . . ?
Si15 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
Si15 C81 H81A 109.5 . . ?
Si15 C81 H81B 109.5 . . ?
Si15 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C83 C82 Si12 120.4(2) . . ?
C83 C82 C87 116.9(3) . . ?
C87 C82 Si12 122.6(2) . . ?
C82 C83 H83 119.2 . . ?
C84 C83 C82 121.6(3) . . ?
C84 C83 H83 119.2 . . ?
C83 C84 H84 119.5 . . ?
C85 C84 C83 120.9(3) . . ?
C85 C84 H84 119.5 . . ?
C84 C85 C88 120.9(3) . . ?
C86 C85 C84 117.9(3) . . ?
C86 C85 C88 121.2(3) . . ?
C85 C86 H86 119.2 . . ?
C87 C86 C85 121.5(3) . . ?
C87 C86 H86 119.2 . . ?
C82 C87 H87 119.4 . . ?
C86 C87 C82 121.1(3) . . ?
C86 C87 H87 119.4 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si14 C89 H89A 109.5 . . ?
Si14 C89 H89B 109.5 . . ?
Si14 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si14 C90 H90A 109.5 . . ?
Si14 C90 H90B 109.5 . . ?
Si14 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si14 C91 H91A 109.5 . . ?
Si14 C91 H91B 109.5 . . ?
Si14 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si24 C92 H92A 109.5 . . ?
Si24 C92 H92B 109.5 . . ?
Si24 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Si24 C93 H93A 109.5 . . ?
Si24 C93 H93B 109.5 . . ?
Si24 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Si24 C94 H94A 109.5 . . ?
Si24 C94 H94B 109.5 . . ?
Si24 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C96 C95 Si13 122.5(2) . . ?
C100 C95 Si13 121.3(2) . . ?
C100 C95 C96 116.1(3) . . ?
C95 C96 H96 119.4 . . ?
C97 C96 C95 121.2(3) . . ?
C97 C96 H96 119.4 . . ?
C96 C97 H97 119.1 . . ?
C98 C97 C96 121.8(3) . . ?
C98 C97 H97 119.1 . . ?
C97 C98 C101 121.6(3) . . ?
C99 C98 C97 117.3(3) . . ?
C99 C98 C101 121.1(3) . . ?
C98 C99 H99 119.3 . . ?
C98 C99 C100 121.5(3) . . ?
C100 C99 H99 119.3 . . ?
C95 C100 H100 118.9 . . ?
C99 C100 C95 122.1(3) . . ?
C99 C100 H100 118.9 . . ?
C98 C101 H10D 109.5 . . ?
C98 C101 H10E 109.5 . . ?
C98 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C103 C102 Si5 123.0(2) . . ?
C103 C102 C107 116.9(3) . . ?
C107 C102 Si5 120.0(2) . . ?
C102 C103 H103 119.3 . . ?
C104 C103 C102 121.4(3) . . ?
C104 C103 H103 119.3 . . ?
C103 C104 H104 119.4 . . ?
C105 C104 C103 121.2(3) . . ?
C105 C104 H104 119.4 . . ?
C104 C105 C106 118.1(3) . . ?
C104 C105 C108 121.1(3) . . ?
C106 C105 C108 120.8(3) . . ?
C105 C106 H106 119.6 . . ?
C107 C106 C105 120.9(3) . . ?
C107 C106 H106 119.6 . . ?
C102 C107 H107 119.3 . . ?
C106 C107 C102 121.5(3) . . ?
C106 C107 H107 119.3 . . ?
C105 C108 H10G 109.5 . . ?
C105 C108 H10H 109.5 . . ?
C105 C108 H10I 109.5 . . ?
H10G C108 H10H 109.5 . . ?
H10G C108 H10I 109.5 . . ?
H10H C108 H10I 109.5 . . ?
C110 C109 Si10 120.6(2) . . ?
C114 C109 Si10 122.0(2) . . ?
C114 C109 C110 117.3(3) . . ?
C109 C110 H110 119.5 . . ?
C111 C110 C109 121.0(3) . . ?
C111 C110 H110 119.5 . . ?
C110 C111 H111 119.4 . . ?
C112 C111 C110 121.2(3) . . ?
C112 C111 H111 119.4 . . ?
C111 C112 C115 120.8(3) . . ?
C113 C112 C111 117.7(3) . . ?
C113 C112 C115 121.5(3) . . ?
C112 C113 H113 119.2 . . ?
C112 C113 C114 121.5(3) . . ?
C114 C113 H113 119.2 . . ?
C109 C114 C113 121.2(3) . . ?
C109 C114 H114 119.4 . . ?
C113 C114 H114 119.4 . . ?
C112 C115 H11D 109.5 . . ?
C112 C115 H11E 109.5 . . ?
C112 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
H11G C116 H11H 109.5 . . ?
H11G C116 H11I 109.5 . . ?
H11H C116 H11I 109.5 . . ?
C117 C116 H11G 109.5 . . ?
C117 C116 H11H 109.5 . . ?
C117 C116 H11I 109.5 . . ?
C118 C117 C116 120.4(3) . . ?
C122 C117 C116 121.6(3) . . ?
C122 C117 C118 118.0(3) . . ?
C117 C118 H118 119.5 . . ?
C117 C118 C119 121.0(3) . . ?
C119 C118 H118 119.5 . . ?
C118 C119 H119 119.3 . . ?
C120 C119 C118 121.5(3) . . ?
C120 C119 H119 119.3 . . ?
C119 C120 Si22 122.8(2) . . ?
C119 C120 C121 117.1(3) . . ?
C121 C120 Si22 119.9(2) . . ?
C120 C121 H121 119.3 . . ?
C120 C121 C122 121.4(3) . . ?
C122 C121 H121 119.3 . . ?
C117 C122 C121 121.0(3) . . ?
C117 C122 H122 119.5 . . ?
C121 C122 H122 119.5 . . ?
H12D C123 H12E 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C124 C123 H12D 109.5 . . ?
C124 C123 H12E 109.5 . . ?
C124 C123 H12F 109.5 . . ?
C125 C124 C123 121.0(4) . . ?
C126 C124 C123 121.1(4) . . ?
C126 C124 C125 118.0(3) . . ?
C124 C125 H125 119.7 . . ?
C128 C125 C124 120.5(3) . . ?
C128 C125 H125 119.7 . . ?
C124 C126 H126 119.4 . . ?
C127 C126 C124 121.1(4) . . ?
C127 C126 H126 119.4 . . ?
C126 C127 H127 119.0 . . ?
C126 C127 C129 121.9(3) . . ?
C129 C127 H127 119.0 . . ?
C125 C128 H128 119.1 . . ?
C125 C128 C129 121.9(4) . . ?
C129 C128 H128 119.1 . . ?
C127 C129 Si2 122.0(2) . . ?
C127 C129 C128 116.6(3) . . ?
C128 C129 Si2 121.3(3) . . ?
C1 C1 H1A 109.0 2_776 . ?
C1 C1 H1B 109.0 2_776 . ?
H1A C1 H1B 107.8 . . ?
C2 C1 C1 112.9(7) . 2_776 ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 C1 111.6(6) . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
C2 C3 C4 114.6(6) . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C4 H4A 107.4 . . ?
C3 C4 H4B 107.4 . . ?
H4A C4 H4B 107.0 . . ?
C5 C4 C3 119.6(6) . . ?
C5 C4 H4A 107.4 . . ?
C5 C4 H4B 107.4 . . ?
C4 C5 H5A 108.3 . . ?
C4 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C6 C5 C4 116.1(7) . . ?
C6 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C5 C6 C7 114.1(7) . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
C6 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 C6 115.9(6) . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
C7 C8 C9 115.1(6) . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C8 C9 C9 121.9(8) . 2_766 ?
C8 C9 H9A 106.9 . . ?
C8 C9 H9B 106.9 . . ?
C9 C9 H9A 106.9 2_766 . ?
C9 C9 H9B 106.9 2_766 . ?
H9A C9 H9B 106.7 . . ?

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
Si3 C41 C42 C43 -178.9(3) . . . . ?
Si5 C102 C103 C104 -177.1(3) . . . . ?
Si5 C102 C107 C106 177.2(3) . . . . ?
Si7 C44 C45 C46 -175.3(3) . . . . ?
Si7 C44 C49 C48 176.0(4) . . . . ?
Si10 C109 C110 C111 -177.3(3) . . . . ?
Si10 C109 C114 C113 178.2(2) . . . . ?
Si12 C82 C83 C84 178.0(3) . . . . ?
Si12 C82 C87 C86 -178.1(2) . . . . ?
Si13 C95 C96 C97 -176.4(3) . . . . ?
Si13 C95 C100 C99 176.8(3) . . . . ?
Si16 C65 C66 C67 -179.9(2) . . . . ?
Si16 C65 C70 C69 179.8(2) . . . . ?
Si18 C58 C59 C60 -179.7(2) . . . . ?
Si18 C58 C63 C62 179.5(2) . . . . ?
Si19 C72 C73 C74 177.3(3) . . . . ?
Si19 C72 C77 C76 -175.9(3) . . . . ?
Si21 C51 C52 C53 -173.3(2) . . . . ?
Si21 C51 C56 C55 172.4(2) . . . . ?
Si22 C120 C121 C122 172.5(3) . . . . ?
O1 Si7 O20 Si5 -8.8(3) . . . . ?
O1 Si7 C44 C45 -135.3(3) . . . . ?
O1 Si7 C44 C49 49.2(4) . . . . ?
O2 Si7 O1 Si6 -72.9(13) . . . . ?
O2 Si7 O20 Si5 -126.7(3) . . . . ?
O2 Si7 C44 C45 -12.6(4) . . . . ?
O2 Si7 C44 C49 171.9(3) . . . . ?
O2 Si13 O3 Si10 156.1(2) . . . . ?
O2 Si13 O23 Si14 96.4(3) . . . . ?
O2 Si13 C95 C96 -17.0(3) . . . . ?
O2 Si13 C95 C100 165.6(3) . . . . ?
O3 Si10 O4 Si9 38.8(2) . . . . ?
O3 Si10 O5 Si12 151.6(2) . . . . ?
O3 Si10 C109 C110 -151.6(3) . . . . ?
O3 Si10 C109 C114 30.4(3) . . . . ?
O3 Si13 O23 Si14 -146.9(3) . . . . ?
O3 Si13 C95 C96 -135.1(3) . . . . ?
O3 Si13 C95 C100 47.6(3) . . . . ?
O4 Si10 O3 Si13 141.9(2) . . . . ?
O4 Si10 O5 Si12 32.8(2) . . . . ?
O4 Si10 C109 C110 -31.1(3) . . . . ?
O4 Si10 C109 C114 150.9(2) . . . . ?
O5 Si10 O3 Si13 23.8(2) . . . . ?
O5 Si10 O4 Si9 156.54(19) . . . . ?
O5 Si10 C109 C110 89.5(3) . . . . ?
O5 Si10 C109 C114 -88.5(3) . . . . ?
O5 Si12 O6 Si11 -151.8(3) . . . . ?
O5 Si12 O24 Si16 -133.7(2) . . . . ?
O5 Si12 C82 C83 79.2(3) . . . . ?
O5 Si12 C82 C87 -102.8(3) . . . . ?
O6 Si12 O5 Si10 35.8(2) . . . . ?
O6 Si12 O24 Si16 -15.6(2) . . . . ?
O6 Si12 C82 C83 -40.9(3) . . . . ?
O6 Si12 C82 C87 137.2(3) . . . . ?
O7 Si16 O8 Si18 -139.0(2) . . . . ?
O7 Si16 O24 Si12 67.3(2) . . . . ?
O7 Si16 C65 C66 6.4(3) . . . . ?
O7 Si16 C65 C70 -174.2(2) . . . . ?
O8 Si16 O7 Si15 -57.0(4) . . . . ?
O8 Si16 O24 Si12 -173.46(19) . . . . ?
O8 Si16 C65 C66 -113.8(2) . . . . ?
O8 Si16 C65 C70 65.7(3) . . . . ?
O8 Si18 O9 Si17 18.1(3) . . . . ?
O8 Si18 O11 Si19 -143.4(2) . . . . ?
O8 Si18 C58 C59 108.6(3) . . . . ?
O8 Si18 C58 C63 -71.3(3) . . . . ?
O9 Si18 O8 Si16 70.5(3) . . . . ?
O9 Si18 O11 Si19 -23.5(3) . . . . ?
O9 Si18 C58 C59 -14.0(3) . . . . ?
O9 Si18 C58 C63 166.1(2) . . . . ?
O10 Si19 O11 Si18 -49.2(3) . . . . ?
O10 Si19 O12 Si21 -43.7(6) . . . . ?
O10 Si19 C72 C73 148.3(2) . . . . ?
O10 Si19 C72 C77 -33.5(3) . . . . ?
O11 Si18 O8 Si16 -169.6(2) . . . . ?
O11 Si18 O9 Si17 -99.1(3) . . . . ?
O11 Si18 C58 C59 -134.7(2) . . . . ?
O11 Si18 C58 C63 45.4(3) . . . . ?
O11 Si19 O10 Si20 6.8(5) . . . . ?
O11 Si19 O12 Si21 77.9(6) . . . . ?
O11 Si19 C72 C73 24.7(3) . . . . ?
O11 Si19 C72 C77 -157.1(3) . . . . ?
O12 Si19 O10 Si20 125.6(5) . . . . ?
O12 Si19 O11 Si18 -168.6(2) . . . . ?
O12 Si19 C72 C73 -92.6(3) . . . . ?
O12 Si19 C72 C77 85.6(3) . . . . ?
O12 Si21 O14 Si22 -95.7(3) . . . . ?
O12 Si21 O15 Si24 128.9(2) . . . . ?
O12 Si21 C51 C52 -17.5(3) . . . . ?
O12 Si21 C51 C56 168.3(2) . . . . ?
O13 Si22 O14 Si21 -7.1(4) . . . . ?
O13 Si22 O16 Si2 -9.9(3) . . . . ?
O13 Si22 C120 C119 93.8(3) . . . . ?
O13 Si22 C120 C121 -79.6(3) . . . . ?
O14 Si21 O12 Si19 -155.2(5) . . . . ?
O14 Si21 O15 Si24 -113.4(3) . . . . ?
O14 Si21 C51 C52 -136.8(2) . . . . ?
O14 Si21 C51 C56 49.0(3) . . . . ?
O14 Si22 O13 Si23 89.5(2) . . . . ?
O14 Si22 O16 Si2 109.7(3) . . . . ?
O14 Si22 C120 C119 -27.2(3) . . . . ?
O14 Si22 C120 C121 159.4(2) . . . . ?
O15 Si21 O12 Si19 -37.1(6) . . . . ?
O15 Si21 O14 Si22 145.2(3) . . . . ?
O15 Si21 C51 C52 103.3(2) . . . . ?
O15 Si21 C51 C56 -70.9(3) . . . . ?
O16 Si2 O17 Si1 -160.5(5) . . . . ?
O16 Si2 O18 Si3 -167.7(3) . . . . ?
O16 Si2 C129 C127 -108.1(3) . . . . ?
O16 Si2 C129 C128 76.4(3) . . . . ?
O16 Si22 O13 Si23 -151.9(2) . . . . ?
O16 Si22 O14 Si21 -126.3(3) . . . . ?
O16 Si22 C120 C119 -146.3(2) . . . . ?
O16 Si22 C120 C121 40.3(3) . . . . ?
O17 Si2 O16 Si22 52.8(3) . . . . ?
O17 Si2 O18 Si3 -50.5(4) . . . . ?
O17 Si2 C129 C127 131.6(3) . . . . ?
O17 Si2 C129 C128 -43.9(3) . . . . ?
O18 Si2 O16 Si22 171.3(3) . . . . ?
O18 Si2 O17 Si1 83.0(5) . . . . ?
O18 Si2 C129 C127 10.7(3) . . . . ?
O18 Si2 C129 C128 -164.8(3) . . . . ?
O18 Si3 O19 Si8 45.3(4) . . . . ?
O18 Si3 O21 Si5 -174.7(8) . . . . ?
O18 Si3 C41 C40 -67.4(3) . . . . ?
O18 Si3 C41 C42 111.9(3) . . . . ?
O19 Si3 O18 Si2 121.8(4) . . . . ?
O19 Si3 O21 Si5 -55.2(9) . . . . ?
O19 Si3 C41 C40 171.1(3) . . . . ?
O19 Si3 C41 C42 -9.6(3) . . . . ?
O20 Si5 O21 Si3 100.4(8) . . . . ?
O20 Si5 O22 Si4 -89.3(3) . . . . ?
O20 Si5 C102 C103 -151.2(3) . . . . ?
O20 Si5 C102 C107 31.6(3) . . . . ?
O20 Si7 O1 Si6 170.3(12) . . . . ?
O20 Si7 C44 C45 106.4(3) . . . . ?
O20 Si7 C44 C49 -69.1(4) . . . . ?
O21 Si3 O18 Si2 -118.1(4) . . . . ?
O21 Si3 O19 Si8 -72.3(4) . . . . ?
O21 Si3 C41 C40 50.1(3) . . . . ?
O21 Si3 C41 C42 -130.6(3) . . . . ?
O21 Si5 O20 Si7 179.9(3) . . . . ?
O21 Si5 O22 Si4 28.7(4) . . . . ?
O21 Si5 C102 C103 93.7(3) . . . . ?
O21 Si5 C102 C107 -83.4(3) . . . . ?
O22 Si5 O20 Si7 -59.3(3) . . . . ?
O22 Si5 O21 Si3 -21.3(9) . . . . ?
O22 Si5 C102 C103 -27.1(3) . . . . ?
O22 Si5 C102 C107 155.7(3) . . . . ?
O23 Si13 O3 Si10 37.4(3) . . . . ?
O23 Si13 C95 C96 105.4(3) . . . . ?
O23 Si13 C95 C100 -71.9(3) . . . . ?
O24 Si12 O5 Si10 155.3(2) . . . . ?
O24 Si12 O6 Si11 90.8(4) . . . . ?
O24 Si12 C82 C83 -162.7(3) . . . . ?
O24 Si12 C82 C87 15.4(3) . . . . ?
O24 Si16 O7 Si15 60.2(3) . . . . ?
O24 Si16 O8 Si18 100.4(3) . . . . ?
O24 Si16 C65 C66 128.8(2) . . . . ?
O24 Si16 C65 C70 -51.7(3) . . . . ?
C10 Si6 O1 Si7 7.8(13) . . . . ?
C11 Si6 O1 Si7 129.6(13) . . . . ?
C12 Si6 O1 Si7 -112.7(13) . . . . ?
C13 Si4 O22 Si5 149.7(3) . . . . ?
C14 Si4 O22 Si5 30.2(4) . . . . ?
C15 Si4 O22 Si5 -90.7(4) . . . . ?
C16 Si8 O19 Si3 178.1(4) . . . . ?
C17 Si8 O19 Si3 58.6(4) . . . . ?
C18 Si8 O19 Si3 -61.4(4) . . . . ?
C19 Si17 O9 Si18 -114.8(3) . . . . ?
C20 Si17 O9 Si18 126.6(3) . . . . ?
C21 Si17 O9 Si18 5.9(3) . . . . ?
C22 Si11 O6 Si12 111.7(4) . . . . ?
C23 Si11 O6 Si12 -129.9(4) . . . . ?
C24 Si11 O6 Si12 -7.6(4) . . . . ?
C25 Si20 O10 Si19 -67.3(5) . . . . ?
C26 Si20 O10 Si19 173.2(5) . . . . ?
C27 Si20 O10 Si19 54.5(5) . . . . ?
C28 Si9 O4 Si10 71.7(3) . . . . ?
C29 Si9 O4 Si10 -169.1(2) . . . . ?
C30 Si9 O4 Si10 -48.7(3) . . . . ?
C31 Si1 O17 Si2 9.7(6) . . . . ?
C32 Si1 O17 Si2 129.8(5) . . . . ?
C33 Si1 O17 Si2 -110.6(5) . . . . ?
C34 Si23 O13 Si22 75.0(3) . . . . ?
C35 Si23 O13 Si22 -44.8(3) . . . . ?
C36 Si23 O13 Si22 -165.4(2) . . . . ?
C37 C38 C39 C40 -178.1(4) . . . . ?
C37 C38 C43 C42 177.8(4) . . . . ?
C38 C39 C40 C41 0.3(6) . . . . ?
C39 C38 C43 C42 -0.5(6) . . . . ?
C39 C40 C41 Si3 178.7(3) . . . . ?
C39 C40 C41 C42 -0.6(5) . . . . ?
C40 C41 C42 C43 0.4(5) . . . . ?
C41 Si3 O18 Si2 0.9(4) . . . . ?
C41 Si3 O19 Si8 167.8(4) . . . . ?
C41 Si3 O21 Si5 64.6(9) . . . . ?
C41 C42 C43 C38 0.2(6) . . . . ?
C43 C38 C39 C40 0.3(6) . . . . ?
C44 Si7 O1 Si6 50.2(13) . . . . ?
C44 Si7 O20 Si5 112.8(3) . . . . ?
C44 C45 C46 C47 -0.1(7) . . . . ?
C45 C44 C49 C48 0.2(7) . . . . ?
C45 C46 C47 C48 -0.9(7) . . . . ?
C45 C46 C47 C50 180.0(4) . . . . ?
C46 C47 C48 C49 1.6(8) . . . . ?
C47 C48 C49 C44 -1.2(9) . . . . ?
C49 C44 C45 C46 0.4(6) . . . . ?
C50 C47 C48 C49 -179.3(5) . . . . ?
C51 Si21 O12 Si19 83.1(6) . . . . ?
C51 Si21 O14 Si22 24.7(4) . . . . ?
C51 Si21 O15 Si24 8.5(3) . . . . ?
C51 C52 C53 C54 0.5(5) . . . . ?
C52 C51 C56 C55 -2.1(4) . . . . ?
C52 C53 C54 C55 -1.1(4) . . . . ?
C52 C53 C54 C57 178.0(3) . . . . ?
C53 C54 C55 C56 0.2(4) . . . . ?
C54 C55 C56 C51 1.5(4) . . . . ?
C56 C51 C52 C53 1.1(4) . . . . ?
C57 C54 C55 C56 -179.0(3) . . . . ?
C58 Si18 O8 Si16 -51.5(3) . . . . ?
C58 Si18 O9 Si17 141.3(3) . . . . ?
C58 Si18 O11 Si19 96.6(3) . . . . ?
C58 C59 C60 C61 0.1(5) . . . . ?
C59 C58 C63 C62 -0.4(4) . . . . ?
C59 C60 C61 C62 -0.2(5) . . . . ?
C59 C60 C61 C64 -179.7(3) . . . . ?
C60 C61 C62 C63 0.0(5) . . . . ?
C61 C62 C63 C58 0.3(5) . . . . ?
C63 C58 C59 C60 0.2(4) . . . . ?
C64 C61 C62 C63 179.6(3) . . . . ?
C65 Si16 O7 Si15 -178.2(3) . . . . ?
C65 Si16 O8 Si18 -19.7(3) . . . . ?
C65 Si16 O24 Si12 -53.0(2) . . . . ?
C65 C66 C67 C68 -0.4(5) . . . . ?
C66 C65 C70 C69 -0.7(4) . . . . ?
C66 C67 C68 C69 0.1(5) . . . . ?
C66 C67 C68 C71 179.3(3) . . . . ?
C67 C68 C69 C70 -0.1(5) . . . . ?
C68 C69 C70 C65 0.4(5) . . . . ?
C70 C65 C66 C67 0.7(4) . . . . ?
C71 C68 C69 C70 -179.3(3) . . . . ?
C72 Si19 O10 Si20 -115.1(5) . . . . ?
C72 Si19 O11 Si18 73.2(3) . . . . ?
C72 Si19 O12 Si21 -163.7(5) . . . . ?
C72 C73 C74 C75 -1.2(5) . . . . ?
C73 C72 C77 C76 2.4(5) . . . . ?
C73 C74 C75 C76 2.0(5) . . . . ?
C73 C74 C75 C78 -177.5(3) . . . . ?
C74 C75 C76 C77 -0.6(6) . . . . ?
C75 C76 C77 C72 -1.6(6) . . . . ?
C77 C72 C73 C74 -1.0(5) . . . . ?
C78 C75 C76 C77 178.9(4) . . . . ?
C79 Si15 O7 Si16 168.5(3) . . . . ?
C80 Si15 O7 Si16 49.9(4) . . . . ?
C81 Si15 O7 Si16 -72.0(4) . . . . ?
C82 Si12 O5 Si10 -85.4(2) . . . . ?
C82 Si12 O6 Si11 -30.2(4) . . . . ?
C82 Si12 O24 Si16 106.0(2) . . . . ?
C82 C83 C84 C85 -0.4(5) . . . . ?
C83 C82 C87 C86 0.0(5) . . . . ?
C83 C84 C85 C86 0.9(5) . . . . ?
C83 C84 C85 C88 179.9(3) . . . . ?
C84 C85 C86 C87 -1.0(5) . . . . ?
C85 C86 C87 C82 0.6(5) . . . . ?
C87 C82 C83 C84 -0.1(5) . . . . ?
C88 C85 C86 C87 -180.0(3) . . . . ?
C89 Si14 O23 Si13 -48.0(4) . . . . ?
C90 Si14 O23 Si13 -168.0(3) . . . . ?
C91 Si14 O23 Si13 72.6(4) . . . . ?
C92 Si24 O15 Si21 72.3(3) . . . . ?
C93 Si24 O15 Si21 -168.1(3) . . . . ?
C94 Si24 O15 Si21 -48.1(3) . . . . ?
C95 Si13 O3 Si10 -84.9(2) . . . . ?
C95 Si13 O23 Si14 -25.3(4) . . . . ?
C95 C96 C97 C98 -0.5(6) . . . . ?
C96 C95 C100 C99 -0.7(5) . . . . ?
C96 C97 C98 C99 -0.3(6) . . . . ?
C96 C97 C98 C101 179.5(4) . . . . ?
C97 C98 C99 C100 0.6(6) . . . . ?
C98 C99 C100 C95 -0.1(6) . . . . ?
C100 C95 C96 C97 1.0(5) . . . . ?
C101 C98 C99 C100 -179.2(4) . . . . ?
C102 Si5 O20 Si7 63.5(3) . . . . ?
C102 Si5 O21 Si3 -141.6(8) . . . . ?
C102 Si5 O22 Si4 147.8(3) . . . . ?
C102 C103 C104 C105 -0.8(5) . . . . ?
C103 C102 C107 C106 -0.1(5) . . . . ?
C103 C104 C105 C106 1.4(5) . . . . ?
C103 C104 C105 C108 179.4(4) . . . . ?
C104 C105 C106 C107 -1.3(6) . . . . ?
C105 C106 C107 C102 0.7(6) . . . . ?
C107 C102 C103 C104 0.2(5) . . . . ?
C108 C105 C106 C107 -179.3(4) . . . . ?
C109 Si10 O3 Si13 -97.2(2) . . . . ?
C109 Si10 O4 Si9 -81.3(2) . . . . ?
C109 Si10 O5 Si12 -88.7(2) . . . . ?
C109 C110 C111 C112 -1.4(5) . . . . ?
C110 C109 C114 C113 0.1(5) . . . . ?
C110 C111 C112 C113 1.1(5) . . . . ?
C110 C111 C112 C115 179.6(3) . . . . ?
C111 C112 C113 C114 -0.1(5) . . . . ?
C112 C113 C114 C109 -0.4(5) . . . . ?
C114 C109 C110 C111 0.8(5) . . . . ?
C115 C112 C113 C114 -178.7(3) . . . . ?
C116 C117 C118 C119 179.7(3) . . . . ?
C116 C117 C122 C121 -179.6(3) . . . . ?
C117 C118 C119 C120 -0.6(5) . . . . ?
C118 C117 C122 C121 0.4(5) . . . . ?
C118 C119 C120 Si22 -172.2(3) . . . . ?
C118 C119 C120 C121 1.4(5) . . . . ?
C119 C120 C121 C122 -1.3(5) . . . . ?
C120 Si22 O13 Si23 -31.7(2) . . . . ?
C120 Si22 O14 Si21 113.6(3) . . . . ?
C120 Si22 O16 Si2 -129.9(3) . . . . ?
C120 C121 C122 C117 0.4(5) . . . . ?
C122 C117 C118 C119 -0.3(5) . . . . ?
C123 C124 C125 C128 -178.3(3) . . . . ?
C123 C124 C126 C127 179.0(4) . . . . ?
C124 C125 C128 C129 -0.6(5) . . . . ?
C124 C126 C127 C129 -0.8(6) . . . . ?
C125 C124 C126 C127 -0.8(6) . . . . ?
C125 C128 C129 Si2 174.7(3) . . . . ?
C125 C128 C129 C127 -1.0(5) . . . . ?
C126 C124 C125 C128 1.5(5) . . . . ?
C126 C127 C129 Si2 -174.0(3) . . . . ?
C126 C127 C129 C128 1.7(5) . . . . ?
C129 Si2 O16 Si22 -68.3(3) . . . . ?
C129 Si2 O17 Si1 -37.6(6) . . . . ?
C129 Si2 O18 Si3 70.1(4) . . . . ?
C1 C1 C2 C3 -179.4(7) 2_776 . . . ?
C1 C2 C3 C4 -179.1(6) . . . . ?
C2 C3 C4 C5 70.4(8) . . . . ?
C3 C4 C5 C6 172.8(6) . . . . ?
C4 C5 C6 C7 175.7(6) . . . . ?
C5 C6 C7 C8 71.1(8) . . . . ?
C6 C7 C8 C9 174.9(6) . . . . ?
C7 C8 C9 C9 -173.9(7) . . . 2_766 ?

_olex2_submission_special_instructions 'No special instructions were received'
