#------------------------------------------------------------------------------
#$Date: 2017-07-28 05:20:04 +0300 (Fri, 28 Jul 2017) $
#$Revision: 199377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/38/7043839.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7043839
loop_
_publ_author_name
'Ciborska, Anna'
'Hnatejko, Zbigniew'
'Kazimierczuk, Katarzyna'
'Mielcarek, Agnieszka'
'Wiśniewska, Aleksandra'
'Dołęga, Anna'
_publ_section_title
;
 Silver complexes stabilized by large silanethiolate ligands -- crystal
 structures and luminescence properties
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00740J
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C76 H108 N2 Na2 O6 S2 Si2, C7 H8'
_chemical_formula_sum            'C83 H116 N2 Na2 O6 S2 Si2'
_chemical_formula_weight         1404.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-06-29T00:13:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-07-16 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 124.157(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6823(4)
_cell_length_b                   19.4498(5)
_cell_length_c                   20.2522(6)
_cell_measurement_reflns_used    7656
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.8386
_cell_measurement_theta_min      2.3349
_cell_volume                     4133.8(2)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'OLEX (Dolomanov, 2009)'
_computing_publication_material
;         
WinGX (Farrugia, 2012)
PLATON (Spek, 2015)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0502276
_diffrn_orient_matrix_UB_12      0.0145755
_diffrn_orient_matrix_UB_13      0.0053161
_diffrn_orient_matrix_UB_21      0.0150162
_diffrn_orient_matrix_UB_22      0.0047715
_diffrn_orient_matrix_UB_23      0.0411702
_diffrn_orient_matrix_UB_31      0.0199721
_diffrn_orient_matrix_UB_32      0.033087
_diffrn_orient_matrix_UB_33      -0.0082556
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16128
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.90152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8126
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0997P)²+2.5791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1868
_reflns_Friedel_coverage         0
_reflns_number_gt                6431
_reflns_number_total             8126
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00740j2.cif
_cod_data_source_block           ac4_2015
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7043839
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2338(2) 0.16185(12) 0.30031(14) 0.0271(5) Uani 1 1 d . . . . .
C2 C 0.3577(3) 0.16528(13) 0.37107(15) 0.0318(6) Uani 1 1 d . . . . .
C3 C 0.3689(3) 0.16544(14) 0.44356(16) 0.0413(7) Uani 1 1 d . . . . .
H3 H 0.4513 0.167 0.4919 0.05 Uiso 1 1 calc R U . . .
C4 C 0.2629(3) 0.16332(16) 0.44666(18) 0.0481(8) Uani 1 1 d . . . . .
H4 H 0.2723 0.1626 0.4966 0.058 Uiso 1 1 calc R U . . .
C5 C 0.1428(3) 0.16222(16) 0.37622(18) 0.0455(7) Uani 1 1 d . . . . .
H5 H 0.0703 0.1616 0.3788 0.055 Uiso 1 1 calc R U . . .
C6 C 0.1247(3) 0.16194(13) 0.30191(16) 0.0332(6) Uani 1 1 d . . . . .
C7 C 0.4730(3) 0.17306(15) 0.36654(16) 0.0382(6) Uani 1 1 d . . . . .
H7 H 0.4587 0.1438 0.3216 0.046 Uiso 1 1 calc R U . . .
C8 C 0.4848(3) 0.24743(16) 0.34787(18) 0.0484(8) Uani 1 1 d . . . . .
H8A H 0.4999 0.2772 0.3915 0.073 Uiso 1 1 calc R U . . .
H8B H 0.4058 0.2614 0.298 0.073 Uiso 1 1 calc R U . . .
H8C H 0.5563 0.2515 0.3421 0.073 Uiso 1 1 calc R U . . .
C9 C 0.5973(3) 0.1499(2) 0.44266(19) 0.0583(9) Uani 1 1 d . . . . .
H9A H 0.6655 0.1495 0.4337 0.087 Uiso 1 1 calc R U . . .
H9B H 0.5864 0.1036 0.457 0.087 Uiso 1 1 calc R U . . .
H9C H 0.6195 0.1818 0.4861 0.087 Uiso 1 1 calc R U . . .
C10 C -0.0095(3) 0.16366(14) 0.22720(17) 0.0363(6) Uani 1 1 d . . . . .
H10 H -0.0032 0.1682 0.1803 0.044 Uiso 1 1 calc R U . . .
C11 C -0.0825(3) 0.22629(17) 0.2277(2) 0.0524(8) Uani 1 1 d . . . . .
H11A H -0.1661 0.2288 0.1768 0.079 Uiso 1 1 calc R U . . .
H11B H -0.0341 0.2682 0.2349 0.079 Uiso 1 1 calc R U . . .
H11C H -0.0938 0.222 0.2715 0.079 Uiso 1 1 calc R U . . .
C12 C -0.0822(3) 0.09739(16) 0.2167(2) 0.0470(7) Uani 1 1 d . . . . .
H12A H -0.086 0.0905 0.2633 0.071 Uiso 1 1 calc R U . . .
H12B H -0.0383 0.0584 0.2116 0.071 Uiso 1 1 calc R U . . .
H12C H -0.1689 0.1008 0.1686 0.071 Uiso 1 1 calc R U . . .
C13 C 0.2898(2) 0.22482(12) 0.12674(13) 0.0262(5) Uani 1 1 d . . . . .
C14 C 0.4156(2) 0.23301(14) 0.15003(15) 0.0334(6) Uani 1 1 d . . . . .
C15 C 0.4652(3) 0.29952(15) 0.16655(16) 0.0386(6) Uani 1 1 d . . . . .
H15 H 0.5504 0.3063 0.1821 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3948(3) 0.35523(14) 0.16097(16) 0.0395(6) Uani 1 1 d . . . . .
H16 H 0.432 0.3998 0.1746 0.047 Uiso 1 1 calc R U . . .
C17 C 0.2688(3) 0.34629(13) 0.13536(15) 0.0352(6) Uani 1 1 d . . . . .
H17 H 0.2196 0.3852 0.1304 0.042 Uiso 1 1 calc R U . . .
C18 C 0.2127(3) 0.28101(13) 0.11672(14) 0.0304(5) Uani 1 1 d . . . . .
C19 C 0.4936(3) 0.17179(15) 0.15465(17) 0.0403(6) Uani 1 1 d . . . . .
H19 H 0.4469 0.1292 0.1516 0.048 Uiso 1 1 calc R U . . .
C20 C 0.6248(3) 0.16894(19) 0.2316(2) 0.0550(8) Uani 1 1 d . . . . .
H20A H 0.6733 0.2098 0.2358 0.082 Uiso 1 1 calc R U . . .
H20B H 0.6693 0.1276 0.2319 0.082 Uiso 1 1 calc R U . . .
H20C H 0.6168 0.1675 0.2769 0.082 Uiso 1 1 calc R U . . .
C21 C 0.5050(5) 0.1713(3) 0.0841(2) 0.0898(15) Uani 1 1 d . . . . .
H21A H 0.4198 0.1695 0.0344 0.135 Uiso 1 1 calc R U . . .
H21B H 0.554 0.1309 0.0873 0.135 Uiso 1 1 calc R U . . .
H21C H 0.5487 0.2132 0.0848 0.135 Uiso 1 1 calc R U . . .
C22 C 0.0717(2) 0.27314(13) 0.08192(15) 0.0316(6) Uani 1 1 d . . . . .
H22 H 0.0565 0.2246 0.0908 0.038 Uiso 1 1 calc R U . . .
C23 C -0.0047(3) 0.2857(2) -0.00742(19) 0.0637(10) Uani 1 1 d . . . . .
H23A H 0.0087 0.333 -0.0177 0.095 Uiso 1 1 calc R U . . .
H23B H -0.0954 0.2784 -0.0302 0.095 Uiso 1 1 calc R U . . .
H23C H 0.0233 0.2537 -0.032 0.095 Uiso 1 1 calc R U . . .
C24 C 0.0239(3) 0.3200(2) 0.1191(2) 0.0604(9) Uani 1 1 d . . . . .
H24A H 0.0751 0.3131 0.1771 0.091 Uiso 1 1 calc R U . . .
H24B H -0.0655 0.3093 0.0973 0.091 Uiso 1 1 calc R U . . .
H24C H 0.031 0.3679 0.1072 0.091 Uiso 1 1 calc R U . . .
C25 C 0.2886(2) -0.01996(12) 0.19263(14) 0.0274(5) Uani 1 1 d . . . . .
C26 C 0.3058(2) -0.05234(13) 0.13751(15) 0.0304(5) Uani 1 1 d . . . . .
C27 C 0.2738(2) -0.12173(13) 0.12155(16) 0.0359(6) Uani 1 1 d . . . . .
H27 H 0.2823 -0.1446 0.0833 0.043 Uiso 1 1 calc R U . . .
C28 C 0.2297(3) -0.15796(13) 0.16022(17) 0.0392(6) Uani 1 1 d . . . . .
H28 H 0.2065 -0.2049 0.1476 0.047 Uiso 1 1 calc R U . . .
C29 C 0.2196(2) -0.12563(13) 0.21736(16) 0.0344(6) Uani 1 1 d . . . . .
H29 H 0.192 -0.1513 0.2449 0.041 Uiso 1 1 calc R U . . .
C30 C 0.2491(2) -0.05625(12) 0.23528(15) 0.0299(5) Uani 1 1 d . . . . .
C31 C 0.3665(2) -0.01396(14) 0.10157(16) 0.0346(6) Uani 1 1 d . . . . .
H31 H 0.3334 0.0342 0.0901 0.042 Uiso 1 1 calc R U . . .
C32 C 0.3393(3) -0.04513(17) 0.02427(18) 0.0479(7) Uani 1 1 d . . . . .
H32A H 0.3789 -0.0907 0.0353 0.072 Uiso 1 1 calc R U . . .
H32B H 0.3746 -0.0153 0.0022 0.072 Uiso 1 1 calc R U . . .
H32C H 0.2471 -0.0495 -0.0143 0.072 Uiso 1 1 calc R U . . .
C33 C 0.5106(3) -0.01133(16) 0.16418(18) 0.0432(7) Uani 1 1 d . . . . .
H33A H 0.5278 0.0123 0.212 0.065 Uiso 1 1 calc R U . . .
H33B H 0.5518 0.0136 0.1424 0.065 Uiso 1 1 calc R U . . .
H33C H 0.5444 -0.0582 0.1782 0.065 Uiso 1 1 calc R U . . .
C34 C 0.2468(3) -0.02144(13) 0.30157(16) 0.0347(6) Uani 1 1 d . . . . .
H34 H 0.2135 0.0263 0.2835 0.042 Uiso 1 1 calc R U . . .
C35 C 0.3827(3) -0.01571(16) 0.37553(17) 0.0480(7) Uani 1 1 d . . . . .
H35A H 0.3823 0.0097 0.4172 0.072 Uiso 1 1 calc R U . . .
H35B H 0.4356 0.0086 0.3619 0.072 Uiso 1 1 calc R U . . .
H35C H 0.4174 -0.0619 0.3951 0.072 Uiso 1 1 calc R U . . .
C36 C 0.1613(4) -0.05722(17) 0.3218(2) 0.0562(9) Uani 1 1 d . . . . .
H36A H 0.0759 -0.063 0.273 0.084 Uiso 1 1 calc R U . . .
H36B H 0.1561 -0.0292 0.3601 0.084 Uiso 1 1 calc R U . . .
H36C H 0.1971 -0.1024 0.3452 0.084 Uiso 1 1 calc R U . . .
C37 C 0.1794(3) 0.1314(2) -0.1186(2) 0.0565(8) Uani 1 1 d . . . . .
C38 C 0.2621(4) 0.1516(2) -0.1419(3) 0.0744(11) Uani 1 1 d . . . . .
H38A H 0.2241 0.1387 -0.1976 0.112 Uiso 1 1 calc R U . . .
H38B H 0.3446 0.1286 -0.1078 0.112 Uiso 1 1 calc R U . . .
H38C H 0.2745 0.2015 -0.1362 0.112 Uiso 1 1 calc R U . . .
N1 N 0.1191(3) 0.11648(19) -0.0949(2) 0.0731(9) Uani 1 1 d . . . . .
Na1 Na -0.01509(10) 0.07066(5) -0.06138(6) 0.0373(3) Uani 1 1 d . . . . .
O0AA O 0.22248(16) 0.16422(8) 0.22843(9) 0.0256(4) Uani 1 1 d . . . . .
O2 O 0.23868(16) 0.15898(8) 0.10934(10) 0.0262(4) Uani 1 1 d . . . . .
O3 O 0.31261(15) 0.05011(8) 0.20621(10) 0.0273(4) Uani 1 1 d . . . . .
S1 S 0.02317(6) 0.06950(3) 0.08570(4) 0.02812(17) Uani 1 1 d . . . . .
Si1 Si 0.19991(6) 0.11036(3) 0.15928(4) 0.02263(18) Uani 1 1 d . . . . .
C39 C 0.0466(9) 0.5097(5) 0.0226(6) 0.0959(15) Uani 0.5 1 d D . P A -1
C40 C -0.0509(9) 0.5138(6) 0.0358(7) 0.0959(15) Uani 0.5 1 d D . P A -1
H40 H -0.0282 0.5298 0.0866 0.115 Uiso 0.5 1 calc R U P A -1
C41 C -0.1779(10) 0.4962(4) -0.0193(6) 0.0959(15) Uani 0.5 1 d D . P A -1
H41 H -0.2341 0.5035 -0.0029 0.115 Uiso 0.5 1 calc R U P A -1
C42 C -0.2328(11) 0.4693(5) -0.0959(6) 0.0959(15) Uani 0.5 1 d D . P A -1
H42 H -0.3187 0.4549 -0.1315 0.115 Uiso 0.5 1 calc R U P A -1
C43 C -0.1358(9) 0.4675(5) -0.1102(7) 0.0959(15) Uani 0.5 1 d D . P A -1
H43 H -0.1611 0.4551 -0.1626 0.115 Uiso 0.5 1 calc R U P A -1
C44 C -0.0040(10) 0.4823(6) -0.0545(6) 0.0959(15) Uani 0.5 1 d D . P A -1
H44 H 0.0529 0.4733 -0.0699 0.115 Uiso 0.5 1 calc R U P A -1
C45 C 0.1722(12) 0.5290(6) 0.0854(8) 0.0959(15) Uani 0.5 1 d . . P A -1
H45A H 0.1785 0.5793 0.0887 0.144 Uiso 0.5 1 calc R U P A -1
H45B H 0.2332 0.5107 0.0747 0.144 Uiso 0.5 1 calc R U P A -1
H45C H 0.1914 0.5104 0.136 0.144 Uiso 0.5 1 calc R U P A -1
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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
O0AA C1 C6 120.3(2) . .
O0AA C1 C2 117.8(2) . .
C6 C1 C2 121.7(2) . .
C3 C2 C1 117.8(2) . .
C3 C2 C7 122.0(2) . .
C1 C2 C7 120.1(2) . .
C4 C3 C2 121.4(3) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C3 C4 C5 119.3(3) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C4 C5 C6 122.3(3) . .
C4 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C5 C6 C1 117.4(3) . .
C5 C6 C10 119.4(2) . .
C1 C6 C10 123.2(2) . .
C8 C7 C2 109.9(2) . .
C8 C7 C9 109.9(2) . .
C2 C7 C9 113.0(2) . .
C8 C7 H7 107.9 . .
C2 C7 H7 107.9 . .
C9 C7 H7 107.9 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C6 C10 C12 111.8(2) . .
C6 C10 C11 110.8(2) . .
C12 C10 C11 110.6(2) . .
C6 C10 H10 107.8 . .
C12 C10 H10 107.8 . .
C11 C10 H10 107.8 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O2 C13 C14 118.2(2) . .
O2 C13 C18 119.6(2) . .
C14 C13 C18 122.1(2) . .
C15 C14 C13 117.6(2) . .
C15 C14 C19 121.5(2) . .
C13 C14 C19 120.9(2) . .
C16 C15 C14 122.0(3) . .
C16 C15 H15 119 . .
C14 C15 H15 119 . .
C15 C16 C17 119.6(2) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C16 C17 C18 121.3(3) . .
C16 C17 H17 119.4 . .
C18 C17 H17 119.4 . .
C17 C18 C13 117.4(2) . .
C17 C18 C22 120.3(2) . .
C13 C18 C22 122.1(2) . .
C20 C19 C21 109.8(3) . .
C20 C19 C14 113.2(2) . .
C21 C19 C14 110.5(3) . .
C20 C19 H19 107.7 . .
C21 C19 H19 107.7 . .
C14 C19 H19 107.7 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C24 C22 C18 114.0(2) . .
C24 C22 C23 109.4(3) . .
C18 C22 C23 109.5(2) . .
C24 C22 H22 107.9 . .
C18 C22 H22 107.9 . .
C23 C22 H22 107.9 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O3 C25 C26 118.9(2) . .
O3 C25 C30 118.9(2) . .
C26 C25 C30 122.1(2) . .
O3 C25 Na1 119.60(14) . 3
C26 C25 Na1 77.00(14) . 3
C30 C25 Na1 75.84(14) . 3
C27 C26 C25 117.7(2) . .
C27 C26 C31 121.7(2) . .
C25 C26 C31 120.5(2) . .
C27 C26 Na1 70.41(15) . 3
C25 C26 Na1 77.03(14) . 3
C31 C26 Na1 126.58(16) . 3
C28 C27 C26 121.3(2) . .
C28 C27 Na1 72.37(15) . 3
C26 C27 Na1 83.23(15) . 3
C28 C27 H27 119.3 . .
C26 C27 H27 119.3 . .
Na1 C27 H27 115.4 3 .
C27 C28 C29 119.9(2) . .
C27 C28 Na1 80.19(15) . 3
C29 C28 Na1 79.46(15) . 3
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
Na1 C28 H28 110.7 3 .
C28 C29 C30 121.4(2) . .
C28 C29 Na1 72.97(15) . 3
C30 C29 Na1 82.74(15) . 3
C28 C29 H29 119.3 . .
C30 C29 H29 119.3 . .
Na1 C29 H29 115.4 3 .
C29 C30 C25 117.5(2) . .
C29 C30 C34 121.8(2) . .
C25 C30 C34 120.6(2) . .
C29 C30 Na1 70.71(14) . 3
C25 C30 Na1 77.95(14) . 3
C34 C30 Na1 124.41(16) . 3
C26 C31 C32 114.4(2) . .
C26 C31 C33 108.0(2) . .
C32 C31 C33 109.9(2) . .
C26 C31 H31 108.1 . .
C32 C31 H31 108.1 . .
C33 C31 H31 108.1 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C30 C34 C36 113.8(2) . .
C30 C34 C35 109.2(2) . .
C36 C34 C35 110.6(3) . .
C30 C34 H34 107.7 . .
C36 C34 H34 107.7 . .
C35 C34 H34 107.7 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N1 C37 C38 175.5(4) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C37 N1 Na1 170.4(4) . .
N1 Na1 S1 127.38(10) . .
N1 Na1 S1 106.57(10) . 3
S1 Na1 S1 98.75(4) . 3
N1 Na1 C28 97.63(11) . 3
S1 Na1 C28 106.51(7) . 3
S1 Na1 C28 122.39(7) 3 3
N1 Na1 C29 84.05(10) . 3
S1 Na1 C29 133.05(7) . 3
S1 Na1 C29 104.20(6) 3 3
C28 Na1 C29 27.57(8) 3 3
N1 Na1 C27 124.98(10) . 3
S1 Na1 C27 85.92(6) . 3
S1 Na1 C27 109.67(6) 3 3
C28 Na1 C27 27.44(8) 3 3
C29 Na1 C27 47.92(8) 3 3
N1 Na1 C30 95.38(10) . 3
S1 Na1 C30 135.21(6) . 3
S1 Na1 C30 77.97(5) 3 3
C28 Na1 C30 47.83(7) 3 3
C29 Na1 C30 26.55(7) 3 3
C27 Na1 C30 55.08(7) 3 3
N1 Na1 C26 138.85(10) . 3
S1 Na1 C26 88.57(6) . 3
S1 Na1 C26 83.33(5) 3 3
C28 Na1 C26 47.55(8) 3 3
C29 Na1 C26 54.92(7) 3 3
C27 Na1 C26 26.37(7) 3 3
C30 Na1 C26 46.65(7) 3 3
N1 Na1 C25 121.13(10) . 3
S1 Na1 C25 110.97(6) . 3
S1 Na1 C25 67.89(5) 3 3
C28 Na1 C25 54.89(7) 3 3
C29 Na1 C25 46.45(7) 3 3
C27 Na1 C25 46.28(7) 3 3
C30 Na1 C25 26.21(6) 3 3
C26 Na1 C25 25.98(6) 3 3
N1 Na1 Na1 133.16(10) . 3
S1 Na1 Na1 49.69(3) . 3
S1 Na1 Na1 49.06(3) 3 3
C28 Na1 Na1 129.08(8) 3 3
C29 Na1 Na1 135.32(7) 3 3
C27 Na1 Na1 101.85(7) 3 3
C30 Na1 Na1 112.43(6) 3 3
C26 Na1 Na1 83.76(6) 3 3
C25 Na1 Na1 89.03(6) 3 3
C1 O0AA Si1 138.04(15) . .
C13 O2 Si1 129.11(14) . .
C25 O3 Si1 123.56(15) . .
Si1 S1 Na1 104.10(4) . .
Si1 S1 Na1 115.60(4) . 3
Na1 S1 Na1 81.25(4) . 3
O0AA Si1 O2 100.85(8) . .
O0AA Si1 O3 106.18(9) . .
O2 Si1 O3 107.26(9) . .
O0AA Si1 S1 117.90(7) . .
O2 Si1 S1 111.15(7) . .
O3 Si1 S1 112.46(7) . .
C40 C39 C44 109.2(8) . .
C40 C39 C45 118.5(8) . .
C44 C39 C45 132.2(9) . .
C41 C40 C39 125.4(10) . .
C41 C40 H40 117.3 . .
C39 C40 H40 117.3 . .
C40 C41 C42 127.8(10) . .
C40 C41 H41 116.1 . .
C42 C41 H41 116.1 . .
C41 C42 C43 106.7(10) . .
C41 C42 H42 126.6 . .
C43 C42 H42 126.6 . .
C42 C43 C44 127.0(11) . .
C42 C43 H43 116.5 . .
C44 C43 H43 116.5 . .
C39 C44 C43 123.5(10) . .
C39 C44 H44 118.2 . .
C43 C44 H44 118.2 . .
C39 C45 H45A 109.5 . .
C39 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C39 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O0AA 1.381(3) .
C1 C6 1.402(3) .
C1 C2 1.413(4) .
C2 C3 1.393(4) .
C2 C7 1.524(4) .
C3 C4 1.381(4) .
C3 H3 0.95 .
C4 C5 1.384(5) .
C4 H4 0.95 .
C5 C6 1.389(4) .
C5 H5 0.95 .
C6 C10 1.515(4) .
C7 C8 1.523(4) .
C7 C9 1.528(4) .
C7 H7 1 .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
C10 C12 1.528(4) .
C10 C11 1.533(4) .
C10 H10 1 .
C11 H11A 0.98 .
C11 H11B 0.98 .
C11 H11C 0.98 .
C12 H12A 0.98 .
C12 H12B 0.98 .
C12 H12C 0.98 .
C13 O2 1.388(3) .
C13 C14 1.396(3) .
C13 C18 1.403(4) .
C14 C15 1.394(4) .
C14 C19 1.517(4) .
C15 C16 1.368(4) .
C15 H15 0.95 .
C16 C17 1.386(4) .
C16 H16 0.95 .
C17 C18 1.400(3) .
C17 H17 0.95 .
C18 C22 1.517(4) .
C19 C20 1.513(4) .
C19 C21 1.515(5) .
C19 H19 1 .
C20 H20A 0.98 .
C20 H20B 0.98 .
C20 H20C 0.98 .
C21 H21A 0.98 .
C21 H21B 0.98 .
C21 H21C 0.98 .
C22 C24 1.509(4) .
C22 C23 1.518(4) .
C22 H22 1 .
C23 H23A 0.98 .
C23 H23B 0.98 .
C23 H23C 0.98 .
C24 H24A 0.98 .
C24 H24B 0.98 .
C24 H24C 0.98 .
C25 O3 1.390(3) .
C25 C26 1.401(3) .
C25 C30 1.408(3) .
C25 Na1 3.117(3) 3
C26 C27 1.394(4) .
C26 C31 1.519(4) .
C26 Na1 3.117(3) 3
C27 C28 1.383(4) .
C27 Na1 2.957(3) 3
C27 H27 0.95 .
C28 C29 1.385(4) .
C28 Na1 2.860(3) 3
C28 H28 0.95 .
C29 C30 1.393(3) .
C29 Na1 2.941(3) 3
C29 H29 0.95 .
C30 C34 1.518(4) .
C30 Na1 3.091(3) 3
C31 C32 1.527(4) .
C31 C33 1.532(4) .
C31 H31 1 .
C32 H32A 0.98 .
C32 H32B 0.98 .
C32 H32C 0.98 .
C33 H33A 0.98 .
C33 H33B 0.98 .
C33 H33C 0.98 .
C34 C36 1.525(4) .
C34 C35 1.525(4) .
C34 H34 1 .
C35 H35A 0.98 .
C35 H35B 0.98 .
C35 H35C 0.98 .
C36 H36A 0.98 .
C36 H36B 0.98 .
C36 H36C 0.98 .
C37 N1 1.146(4) .
C37 C38 1.426(5) .
C38 H38A 0.98 .
C38 H38B 0.98 .
C38 H38C 0.98 .
N1 Na1 2.334(3) .
Na1 S1 2.7361(12) .
Na1 S1 2.7619(12) 3
Na1 C28 2.860(3) 3
Na1 C29 2.941(3) 3
Na1 C27 2.957(3) 3
Na1 C30 3.091(3) 3
Na1 C26 3.117(3) 3
Na1 C25 3.117(3) 3
Na1 Na1 3.580(2) 3
O0AA Si1 1.6404(16) .
O2 Si1 1.6486(16) .
O3 Si1 1.6715(17) .
S1 Si1 2.0311(9) .
S1 Na1 2.7619(12) 3
C39 C40 1.407(5) .
C39 C44 1.418(5) .
C39 C45 1.421(14) .
C40 C41 1.393(5) .
C40 H40 0.95 .
C41 C42 1.399(5) .
C41 H41 0.95 .
C42 C43 1.414(5) .
C42 H42 0.95 .
C43 C44 1.425(5) .
C43 H43 0.95 .
C44 H44 0.95 .
C45 H45A 0.98 .
C45 H45B 0.98 .
C45 H45C 0.98 .
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_4
O0AA C1 C2 C3 177.7(2) . .
C6 C1 C2 C3 3.0(4) . .
O0AA C1 C2 C7 1.4(3) . .
C6 C1 C2 C7 -173.2(2) . .
C1 C2 C3 C4 -0.9(4) . .
C7 C2 C3 C4 175.3(3) . .
C2 C3 C4 C5 -1.1(5) . .
C3 C4 C5 C6 1.2(5) . .
C4 C5 C6 C1 0.9(4) . .
C4 C5 C6 C10 -177.5(3) . .
O0AA C1 C6 C5 -177.5(2) . .
C2 C1 C6 C5 -3.0(4) . .
O0AA C1 C6 C10 0.8(4) . .
C2 C1 C6 C10 175.3(2) . .
C3 C2 C7 C8 -98.1(3) . .
C1 C2 C7 C8 78.0(3) . .
C3 C2 C7 C9 25.1(4) . .
C1 C2 C7 C9 -158.8(2) . .
C5 C6 C10 C12 -67.5(3) . .
C1 C6 C10 C12 114.2(3) . .
C5 C6 C10 C11 56.4(3) . .
C1 C6 C10 C11 -121.9(3) . .
O2 C13 C14 C15 179.4(2) . .
C18 C13 C14 C15 2.6(4) . .
O2 C13 C14 C19 1.2(3) . .
C18 C13 C14 C19 -175.6(2) . .
C13 C14 C15 C16 0.4(4) . .
C19 C14 C15 C16 178.6(3) . .
C14 C15 C16 C17 -2.4(4) . .
C15 C16 C17 C18 1.5(4) . .
C16 C17 C18 C13 1.4(4) . .
C16 C17 C18 C22 -174.6(2) . .
O2 C13 C18 C17 179.8(2) . .
C14 C13 C18 C17 -3.5(3) . .
O2 C13 C18 C22 -4.3(3) . .
C14 C13 C18 C22 172.5(2) . .
C15 C14 C19 C20 49.7(4) . .
C13 C14 C19 C20 -132.1(3) . .
C15 C14 C19 C21 -74.0(4) . .
C13 C14 C19 C21 104.2(3) . .
C17 C18 C22 C24 -40.3(3) . .
C13 C18 C22 C24 143.8(3) . .
C17 C18 C22 C23 82.6(3) . .
C13 C18 C22 C23 -93.3(3) . .
O3 C25 C26 C27 -176.2(2) . .
C30 C25 C26 C27 4.4(4) . .
Na1 C25 C26 C27 -59.4(2) 3 .
O3 C25 C26 C31 8.2(3) . .
C30 C25 C26 C31 -171.2(2) . .
Na1 C25 C26 C31 125.0(2) 3 .
O3 C25 C26 Na1 -116.84(19) . 3
C30 C25 C26 Na1 63.8(2) . 3
C25 C26 C27 C28 -1.7(4) . .
C31 C26 C27 C28 173.8(2) . .
Na1 C26 C27 C28 -64.6(2) 3 .
C25 C26 C27 Na1 62.9(2) . 3
C31 C26 C27 Na1 -121.6(2) . 3
C26 C27 C28 C29 -1.5(4) . .
Na1 C27 C28 C29 -71.7(2) 3 .
C26 C27 C28 Na1 70.2(2) . 3
C27 C28 C29 C30 2.1(4) . .
Na1 C28 C29 C30 -70.0(2) 3 .
C27 C28 C29 Na1 72.1(2) . 3
C28 C29 C30 C25 0.5(4) . .
Na1 C29 C30 C25 -64.4(2) 3 .
C28 C29 C30 C34 -175.9(2) . .
Na1 C29 C30 C34 119.2(2) 3 .
C28 C29 C30 Na1 64.9(2) . 3
O3 C25 C30 C29 176.8(2) . .
C26 C25 C30 C29 -3.8(4) . .
Na1 C25 C30 C29 60.5(2) 3 .
O3 C25 C30 C34 -6.8(3) . .
C26 C25 C30 C34 172.6(2) . .
Na1 C25 C30 C34 -123.0(2) 3 .
O3 C25 C30 Na1 116.27(19) . 3
C26 C25 C30 Na1 -64.4(2) . 3
C27 C26 C31 C32 24.2(4) . .
C25 C26 C31 C32 -160.4(2) . .
Na1 C26 C31 C32 -63.9(3) 3 .
C27 C26 C31 C33 -98.4(3) . .
C25 C26 C31 C33 77.0(3) . .
Na1 C26 C31 C33 173.45(17) 3 .
C29 C30 C34 C36 -23.8(4) . .
C25 C30 C34 C36 160.0(3) . .
Na1 C30 C34 C36 63.6(3) 3 .
C29 C30 C34 C35 100.3(3) . .
C25 C30 C34 C35 -76.0(3) . .
Na1 C30 C34 C35 -172.39(17) 3 .
C6 C1 O0AA Si1 -84.4(3) . .
C2 C1 O0AA Si1 100.8(3) . .
C14 C13 O2 Si1 110.4(2) . .
C18 C13 O2 Si1 -72.8(3) . .
C26 C25 O3 Si1 94.8(2) . .
C30 C25 O3 Si1 -85.9(2) . .
Na1 C25 O3 Si1 3.7(2) 3 .
C1 O0AA Si1 O2 -165.5(2) . .
C1 O0AA Si1 O3 -53.7(2) . .
C1 O0AA Si1 S1 73.4(2) . .
C13 O2 Si1 O0AA 6.3(2) . .
C13 O2 Si1 O3 -104.62(19) . .
C13 O2 Si1 S1 132.08(18) . .
C25 O3 Si1 O0AA 133.92(17) . .
C25 O3 Si1 O2 -118.90(17) . .
C25 O3 Si1 S1 3.59(19) . .
C44 C39 C40 C41 -2.4(18) . .
C45 C39 C40 C41 -179.5(10) . .
C39 C40 C41 C42 3(2) . .
C40 C41 C42 C43 -4.2(16) . .
C41 C42 C43 C44 6.9(15) . .
C40 C39 C44 C43 4.9(18) . .
C45 C39 C44 C43 -178.6(11) . .
C42 C43 C44 C39 -8.2(19) . .
