# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_ac4_2015
_database_code_depnum_ccdc_archive 'CCDC 1535019'
_audit_update_record             
;
2017-07-16 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;

_audit_creation_date             2017-06-29T00:13:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_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_compound_source        'synthesis as described'


#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
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'

_cell_length_a                   12.6823(4)
_cell_length_b                   19.4498(5)
_cell_length_c                   20.2522(6)
_cell_angle_alpha                90
_cell_angle_beta                 124.157(2)
_cell_angle_gamma                90
_cell_volume                     4133.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    7656
_cell_measurement_theta_min      2.3349
_cell_measurement_theta_max      28.8386

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.28
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1516
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.154
_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_absorpt_correction_T_min  0.90152
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 8.1883
_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_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_number            16128
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             8126
_reflns_number_gt                6431
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_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_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_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)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0997P)²+2.5791P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8126
_refine_ls_number_parameters     447
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1868
_refine_ls_wR_factor_gt          0.1695
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.074

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
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_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
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_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
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) . . . . ?

####################################################################### 
# 
# 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_acibo_1_pl
_database_code_depnum_ccdc_archive 'CCDC 1535020'
_audit_update_record             
;
2017-07-16 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;

_audit_creation_date             2017-06-26T17:59:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C74 H108 Ag3 N O10 S2 Si2'
_chemical_formula_moiety         'C74 H108 Ag3 N O10 S2 Si2'
_chemical_formula_weight         1615.52

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.3627(4)
_cell_length_b                   19.6399(3)
_cell_length_c                   22.8264(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.436(2)
_cell_angle_gamma                90
_cell_volume                     7538.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    79895
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      38.76

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.093
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             3360
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 33 -1 0.041
-1 -36 2 0.052
-14 1 5 0.184
28 1 -10 0.178
1 1 19 0.044
0 -1 -29 0.057
-42 -7 -4 0.178


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
        Structure Analysis", published in
        F. R. Ahmed (Editor), "Crystallographic Computing",
        Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.8003
_exptl_absorpt_correction_T_max  0.9283

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_number            57117
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.656
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_reflns_Friedel_coverage         0
_reflns_number_total             15570
_reflns_number_gt                12138
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'OLEX (Dolomanov, 2009)'
_computing_publication_material  
;         
WinGX (Farrugia, 2012)
PLATON (Spek, 2015)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'



#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1272P)²+94.4299P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15570
_refine_ls_number_parameters     864
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.124
_refine_ls_R_factor_gt           0.0987
_refine_ls_wR_factor_ref         0.2993
_refine_ls_wR_factor_gt          0.2672
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.506
_refine_diff_density_min         -2.259
_refine_diff_density_rms         0.228

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Ag Ag -0.8971 1.1015 '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'
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_
_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
Ag1 Ag 0.32040(4) 0.39518(4) 0.15600(3) 0.0410(2) Uani 1 1 d D . . . .
Ag2 Ag 0.49711(4) 0.32815(4) 0.25296(3) 0.0359(2) Uani 1 1 d . . . . .
S1 S 0.37647(12) 0.38083(11) 0.26120(10) 0.0312(4) Uani 1 1 d . . . . .
S2 S 0.61425(12) 0.27256(11) 0.24128(10) 0.0327(4) Uani 1 1 d . . . . .
Si1 Si 0.29933(13) 0.30674(12) 0.28107(10) 0.0282(5) Uani 1 1 d . . . . .
Si2 Si 0.69692(13) 0.34553(12) 0.22863(10) 0.0300(5) Uani 1 1 d . . . . .
O1 O 0.2980(3) 0.3091(3) 0.3523(3) 0.0304(12) Uani 1 1 d . . . . .
O2 O 0.2076(3) 0.3183(3) 0.2437(3) 0.0314(12) Uani 1 1 d . . . . .
O3 O 0.3234(3) 0.2289(3) 0.2691(3) 0.0302(12) Uani 1 1 d . . . . .
O4 O 0.7857(3) 0.3363(3) 0.2727(3) 0.0331(13) Uani 1 1 d . . . . .
O5 O 0.7072(3) 0.3429(3) 0.1602(3) 0.0328(12) Uani 1 1 d . . . . .
O6 O 0.6685(3) 0.4228(3) 0.2369(3) 0.0310(12) Uani 1 1 d . . . . .
O7 O 0.2838(4) 0.3993(3) 0.0590(3) 0.0449(15) Uani 1 1 d D . . . .
H7 H 0.2912 0.3665 0.0389 0.067 Uiso 1 1 d DR U . . .
O8 O 0.6914(5) 0.1835(4) 0.4350(3) 0.0509(18) Uani 1 1 d . . . . .
O10 O 0.7367(5) 0.2251(4) 0.5244(3) 0.0522(18) Uani 1 1 d . . . . .
O9 O 0.6942(5) 0.2928(4) 0.4488(3) 0.0519(18) Uani 1 1 d . . . . .
N1 N 0.7080(5) 0.2344(5) 0.4693(4) 0.046(2) Uani 1 1 d . . . . .
C1 C 0.2501(5) 0.3467(4) 0.3814(4) 0.0299(16) Uani 1 1 d . . . . .
C0AA C 0.5785(5) 0.4777(4) 0.2859(4) 0.0299(16) Uani 1 1 d . . . . .
C2 C 0.2806(5) 0.4071(5) 0.4112(4) 0.0333(18) Uani 1 1 d . . . . .
C3 C 0.2303(6) 0.4435(5) 0.4396(4) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.2483 0.4838 0.4599 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1549(6) 0.4207(5) 0.4380(4) 0.040(2) Uani 1 1 d . . . . .
H4 H 0.1212 0.4472 0.4546 0.048 Uiso 1 1 calc R U . . .
C5 C 0.1288(5) 0.3586(5) 0.4118(4) 0.0378(19) Uani 1 1 d . . . . .
H5 H 0.0789 0.3427 0.4134 0.045 Uiso 1 1 calc R U . . .
C6 C 0.1753(5) 0.3189(4) 0.3830(4) 0.0318(17) Uani 1 1 d . . . . .
C7 C 0.3652(5) 0.4304(4) 0.4168(4) 0.0336(18) Uani 1 1 d . . . . .
H7A H 0.388 0.4022 0.3899 0.04 Uiso 1 1 calc R U . . .
C8 C 0.3675(6) 0.5051(5) 0.3970(5) 0.046(2) Uani 1 1 d . . . . .
H8A H 0.3378 0.5327 0.4183 0.069 Uiso 1 1 calc R U . . .
H8B H 0.3445 0.5086 0.3542 0.069 Uiso 1 1 calc R U . . .
H8C H 0.4216 0.5205 0.4061 0.069 Uiso 1 1 calc R U . . .
C9 C 0.4152(6) 0.4212(6) 0.4805(4) 0.049(2) Uani 1 1 d . . . . .
H9A H 0.3944 0.449 0.5075 0.073 Uiso 1 1 calc R U . . .
H9B H 0.469 0.4344 0.4824 0.073 Uiso 1 1 calc R U . . .
H9C H 0.414 0.3742 0.492 0.073 Uiso 1 1 calc R U . . .
C10 C 0.1503(5) 0.2499(5) 0.3576(4) 0.0370(19) Uani 1 1 d . . . . .
H10 H 0.1659 0.2452 0.3194 0.044 Uiso 1 1 calc R U . . .
C11 C 0.0615(6) 0.2373(6) 0.3451(5) 0.048(2) Uani 1 1 d . . . . .
H11A H 0.0454 0.2394 0.3824 0.071 Uiso 1 1 calc R U . . .
H11B H 0.0493 0.1931 0.3272 0.071 Uiso 1 1 calc R U . . .
H11C H 0.0336 0.2714 0.3179 0.071 Uiso 1 1 calc R U . . .
C12 C 0.1951(6) 0.1949(5) 0.4020(5) 0.044(2) Uani 1 1 d . . . . .
H12A H 0.2513 0.2029 0.4102 0.066 Uiso 1 1 calc R U . . .
H12B H 0.183 0.1507 0.3842 0.066 Uiso 1 1 calc R U . . .
H12C H 0.1786 0.1972 0.4391 0.066 Uiso 1 1 calc R U . . .
C13 C 0.1678(4) 0.3509(5) 0.1910(4) 0.0306(17) Uani 1 1 d . . . . .
C14 C 0.1293(5) 0.3088(5) 0.1411(4) 0.0337(18) Uani 1 1 d . . . . .
C15 C 0.0880(5) 0.3416(5) 0.0888(4) 0.0350(18) Uani 1 1 d . . . . .
H15 H 0.0638 0.3158 0.0551 0.042 Uiso 1 1 calc R U . . .
C16 C 0.0820(6) 0.4115(5) 0.0857(4) 0.041(2) Uani 1 1 d . . . . .
H16 H 0.0541 0.4325 0.0502 0.049 Uiso 1 1 calc R U . . .
C17 C 0.1175(6) 0.4502(5) 0.1355(4) 0.039(2) Uani 1 1 d . . . . .
H17 H 0.1118 0.4973 0.1332 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1621(5) 0.4210(5) 0.1894(4) 0.0338(18) Uani 1 1 d . . . . .
C19 C 0.1295(5) 0.2318(5) 0.1479(4) 0.0367(19) Uani 1 1 d . . . . .
H19 H 0.1836 0.2176 0.1684 0.044 Uiso 1 1 calc R U . . .
C20 C 0.1051(6) 0.1941(5) 0.0877(5) 0.048(2) Uani 1 1 d . . . . .
H20A H 0.0496 0.2016 0.0696 0.072 Uiso 1 1 calc R U . . .
H20B H 0.1145 0.1462 0.0944 0.072 Uiso 1 1 calc R U . . .
H20C H 0.1359 0.2106 0.061 0.072 Uiso 1 1 calc R U . . .
C21 C 0.0738(6) 0.2110(6) 0.1882(5) 0.048(2) Uani 1 1 d . . . . .
H21A H 0.0857 0.238 0.2244 0.072 Uiso 1 1 calc R U . . .
H21B H 0.0815 0.1637 0.1986 0.072 Uiso 1 1 calc R U . . .
H21C H 0.0195 0.2184 0.1665 0.072 Uiso 1 1 calc R U . . .
C22 C 0.1939(5) 0.4656(4) 0.2441(4) 0.0346(18) Uani 1 1 d . . . . .
H22 H 0.2373 0.4407 0.2714 0.041 Uiso 1 1 calc R U . . .
C23 C 0.2279(6) 0.5334(5) 0.2287(5) 0.045(2) Uani 1 1 d . . . . .
H23A H 0.2679 0.5248 0.2072 0.067 Uiso 1 1 calc R U . . .
H23B H 0.251 0.5577 0.2653 0.067 Uiso 1 1 calc R U . . .
H23C H 0.1859 0.5602 0.2038 0.067 Uiso 1 1 calc R U . . .
C24 C 0.1295(5) 0.4777(5) 0.2782(4) 0.039(2) Uani 1 1 d . . . . .
H24A H 0.0864 0.503 0.2529 0.058 Uiso 1 1 calc R U . . .
H24B H 0.1515 0.5031 0.3144 0.058 Uiso 1 1 calc R U . . .
H24C H 0.1101 0.4348 0.2886 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3955(5) 0.1946(4) 0.2707(4) 0.0305(17) Uani 1 1 d . . . . .
C26 C 0.4129(5) 0.1796(4) 0.2151(4) 0.0304(17) Uani 1 1 d . . . . .
C27 C 0.4812(5) 0.1397(5) 0.2184(4) 0.0379(19) Uani 1 1 d . . . . .
H27 H 0.4942 0.1278 0.1826 0.046 Uiso 1 1 calc R U . . .
C28 C 0.5295(5) 0.1177(5) 0.2720(4) 0.0340(18) Uani 1 1 d . . . . .
H28 H 0.5743 0.0915 0.2724 0.041 Uiso 1 1 calc R U . . .
C29 C 0.5105(5) 0.1351(5) 0.3261(4) 0.0367(19) Uani 1 1 d . . . . .
H29 H 0.5431 0.1203 0.3627 0.044 Uiso 1 1 calc R U . . .
C30 C 0.4433(5) 0.1743(5) 0.3263(4) 0.0346(18) Uani 1 1 d . . . . .
C31 C 0.3616(5) 0.2013(5) 0.1555(4) 0.0363(19) Uani 1 1 d . . . . .
H31 H 0.3233 0.2349 0.1627 0.044 Uiso 1 1 calc R U . . .
C32 C 0.4104(6) 0.2343(5) 0.1149(4) 0.041(2) Uani 1 1 d . . . . .
H32A H 0.4363 0.2745 0.1343 0.062 Uiso 1 1 calc R U . . .
H32B H 0.3755 0.2464 0.0767 0.062 Uiso 1 1 calc R U . . .
H32C H 0.4496 0.2026 0.1086 0.062 Uiso 1 1 calc R U . . .
C33 C 0.3159(6) 0.1418(5) 0.1212(4) 0.046(2) Uani 1 1 d . . . . .
H33A H 0.3526 0.1092 0.1124 0.068 Uiso 1 1 calc R U . . .
H33B H 0.2815 0.1578 0.0841 0.068 Uiso 1 1 calc R U . . .
H33C H 0.2847 0.1207 0.1455 0.068 Uiso 1 1 calc R U . . .
C34 C 0.4253(5) 0.1930(5) 0.3866(4) 0.0333(18) Uani 1 1 d . . . . .
H34 H 0.3702 0.209 0.3779 0.04 Uiso 1 1 calc R U . . .
C35 C 0.4333(7) 0.1336(5) 0.4312(5) 0.051(3) Uani 1 1 d . . . . .
H35A H 0.3935 0.1 0.4152 0.077 Uiso 1 1 calc R U . . .
H35B H 0.4263 0.15 0.4691 0.077 Uiso 1 1 calc R U . . .
H35C H 0.4851 0.1136 0.4372 0.077 Uiso 1 1 calc R U . . .
C36 C 0.4791(6) 0.2520(5) 0.4171(5) 0.047(2) Uani 1 1 d . . . . .
H36A H 0.5334 0.237 0.4282 0.071 Uiso 1 1 calc R U . . .
H36B H 0.4634 0.2662 0.4527 0.071 Uiso 1 1 calc R U . . .
H36C H 0.4739 0.2895 0.3895 0.071 Uiso 1 1 calc R U . . .
C37 C 0.8181(5) 0.2970(5) 0.3239(4) 0.0339(18) Uani 1 1 d . . . . .
C38 C 0.8494(5) 0.3318(5) 0.3784(4) 0.040(2) Uani 1 1 d . . . . .
C39 C 0.8829(6) 0.2927(6) 0.4300(4) 0.044(2) Uani 1 1 d . . . . .
H39 H 0.9035 0.3141 0.4669 0.053 Uiso 1 1 calc R U . . .
C40 C 0.8854(6) 0.2218(7) 0.4262(5) 0.054(3) Uani 1 1 d . . . . .
H40 H 0.9064 0.196 0.4607 0.064 Uiso 1 1 calc R U . . .
C41 C 0.8570(6) 0.1905(6) 0.3719(5) 0.044(2) Uani 1 1 d . . . . .
H41 H 0.86 0.1433 0.3701 0.053 Uiso 1 1 calc R U . . .
C42 C 0.8235(5) 0.2263(5) 0.3188(4) 0.0359(19) Uani 1 1 d . . . . .
C43 C 0.8480(6) 0.4092(6) 0.3812(5) 0.048(2) Uani 1 1 d . . . . .
H43 H 0.7958 0.4237 0.3569 0.057 Uiso 1 1 calc R U . . .
C44 C 0.9112(7) 0.4394(6) 0.3504(7) 0.070(4) Uani 1 1 d . . . . .
H44A H 0.9037 0.4204 0.3107 0.105 Uiso 1 1 calc R U . . .
H44B H 0.9635 0.4284 0.3742 0.105 Uiso 1 1 calc R U . . .
H44C H 0.9052 0.4879 0.3475 0.105 Uiso 1 1 calc R U . . .
C46 C 0.7991(5) 0.1902(5) 0.2589(4) 0.038(2) Uani 1 1 d . . . . .
H46 H 0.7598 0.2187 0.2313 0.046 Uiso 1 1 calc R U . . .
C47 C 0.8715(5) 0.1822(6) 0.2316(5) 0.044(2) Uani 1 1 d . . . . .
H47A H 0.8983 0.2251 0.233 0.066 Uiso 1 1 calc R U . . .
H47B H 0.8538 0.1673 0.1904 0.066 Uiso 1 1 calc R U . . .
H47C H 0.9074 0.1491 0.2545 0.066 Uiso 1 1 calc R U . . .
C48 C 0.7611(6) 0.1208(6) 0.2631(5) 0.048(2) Uani 1 1 d . . . . .
H48A H 0.7389 0.1035 0.2231 0.072 Uiso 1 1 calc R U . . .
H48B H 0.7197 0.1255 0.2839 0.072 Uiso 1 1 calc R U . . .
H48C H 0.8007 0.0898 0.2848 0.072 Uiso 1 1 calc R U . . .
C49 C 0.7548(5) 0.3081(5) 0.1286(4) 0.0354(18) Uani 1 1 d . . . . .
C50 C 0.8288(5) 0.3364(5) 0.1275(4) 0.0351(18) Uani 1 1 d . . . . .
C51 C 0.8723(5) 0.3023(6) 0.0924(4) 0.043(2) Uani 1 1 d . . . . .
H51 H 0.9224 0.3185 0.0916 0.052 Uiso 1 1 calc R U . . .
C52 C 0.8426(6) 0.2448(6) 0.0588(5) 0.049(2) Uani 1 1 d . . . . .
H52 H 0.8724 0.2233 0.0356 0.059 Uiso 1 1 calc R U . . .
C53 C 0.7689(6) 0.2198(6) 0.0598(4) 0.043(2) Uani 1 1 d . . . . .
H53 H 0.7494 0.1814 0.0372 0.051 Uiso 1 1 calc R U . . .
C54 C 0.7226(5) 0.2514(5) 0.0943(4) 0.0332(18) Uani 1 1 d . . . . .
C55 C 0.8608(5) 0.4008(5) 0.1619(4) 0.041(2) Uani 1 1 d . . . . .
H55 H 0.8251 0.4138 0.1872 0.049 Uiso 1 1 calc R U . . .
C56 C 0.8636(7) 0.4581(6) 0.1192(5) 0.056(3) Uani 1 1 d . . . . .
H56A H 0.8881 0.4427 0.0882 0.083 Uiso 1 1 calc R U . . .
H56B H 0.8941 0.495 0.141 0.083 Uiso 1 1 calc R U . . .
H56C H 0.8105 0.4734 0.101 0.083 Uiso 1 1 calc R U . . .
C57 C 0.9454(6) 0.3865(6) 0.2044(5) 0.049(2) Uani 1 1 d . . . . .
H57A H 0.9406 0.3561 0.2362 0.074 Uiso 1 1 calc R U . . .
H57B H 0.9687 0.4286 0.2216 0.074 Uiso 1 1 calc R U . . .
H57C H 0.9786 0.3662 0.1813 0.074 Uiso 1 1 calc R U . . .
C58 C 0.6375(5) 0.2282(5) 0.0902(4) 0.038(2) Uani 1 1 d . . . . .
H58 H 0.6232 0.2443 0.1267 0.046 Uiso 1 1 calc R U . . .
C59 C 0.5812(6) 0.2612(6) 0.0368(5) 0.050(2) Uani 1 1 d . . . . .
H59A H 0.5859 0.3098 0.0405 0.075 Uiso 1 1 calc R U . . .
H59B H 0.5276 0.248 0.0357 0.075 Uiso 1 1 calc R U . . .
H59C H 0.5941 0.2469 0.0002 0.075 Uiso 1 1 calc R U . . .
C60 C 0.6286(7) 0.1508(6) 0.0885(5) 0.053(3) Uani 1 1 d . . . . .
H60A H 0.5754 0.1389 0.0898 0.08 Uiso 1 1 calc R U . . .
H60B H 0.6657 0.1313 0.1227 0.08 Uiso 1 1 calc R U . . .
H60C H 0.6391 0.1336 0.0519 0.08 Uiso 1 1 calc R U . . .
C61 C 0.5960(5) 0.4555(4) 0.2326(4) 0.0311(17) Uani 1 1 d . . . . .
C62 C 0.5463(5) 0.4694(5) 0.1754(4) 0.0340(18) Uani 1 1 d . . . . .
C63 C 0.4787(5) 0.5096(5) 0.1731(4) 0.0370(19) Uani 1 1 d . . . . .
H63 H 0.444 0.5186 0.1358 0.044 Uiso 1 1 calc R U . . .
C64 C 0.4622(5) 0.5360(5) 0.2246(4) 0.0358(18) Uani 1 1 d . . . . .
H64 H 0.4193 0.5652 0.2219 0.043 Uiso 1 1 calc R U . . .
C65 C 0.5110(5) 0.5183(5) 0.2806(4) 0.0341(18) Uani 1 1 d . . . . .
H65 H 0.4983 0.5338 0.3155 0.041 Uiso 1 1 calc R U . . .
C67 C 0.5628(5) 0.4419(5) 0.1176(4) 0.0382(19) Uani 1 1 d . . . . .
H67 H 0.583 0.3955 0.1263 0.046 Uiso 1 1 calc R U . . .
C68 C 0.6279(6) 0.4824(6) 0.0997(5) 0.050(2) Uani 1 1 d . . . . .
H68A H 0.6075 0.526 0.0843 0.074 Uiso 1 1 calc R U . . .
H68B H 0.6457 0.4581 0.069 0.074 Uiso 1 1 calc R U . . .
H68C H 0.6717 0.4886 0.1344 0.074 Uiso 1 1 calc R U . . .
C69 C 0.4897(6) 0.4370(6) 0.0640(4) 0.047(2) Uani 1 1 d . . . . .
H69A H 0.4484 0.4123 0.076 0.07 Uiso 1 1 calc R U . . .
H69B H 0.5037 0.4138 0.0311 0.07 Uiso 1 1 calc R U . . .
H69C H 0.4711 0.482 0.0513 0.07 Uiso 1 1 calc R U . . .
C70 C 0.6311(5) 0.4609(5) 0.3485(4) 0.0372(19) Uani 1 1 d . . . . .
H70 H 0.6697 0.4265 0.3434 0.045 Uiso 1 1 calc R U . . .
C71 C 0.6774(6) 0.5240(6) 0.3768(4) 0.047(2) Uani 1 1 d . . . . .
H71A H 0.7156 0.5359 0.3545 0.07 Uiso 1 1 calc R U . . .
H71B H 0.7044 0.5145 0.418 0.07 Uiso 1 1 calc R U . . .
H71C H 0.6412 0.5613 0.3756 0.07 Uiso 1 1 calc R U . . .
C72 C 0.5842(6) 0.4317(5) 0.3911(4) 0.042(2) Uani 1 1 d . . . . .
H72A H 0.5494 0.4661 0.4 0.063 Uiso 1 1 calc R U . . .
H72B H 0.6204 0.4172 0.428 0.063 Uiso 1 1 calc R U . . .
H72C H 0.5533 0.3935 0.3722 0.063 Uiso 1 1 calc R U . . .
C73 C 0.2450(6) 0.4532(5) 0.0184(5) 0.047(2) Uani 1 1 d D . . . .
H73A H 0.1878 0.4471 0.0087 0.057 Uiso 1 1 calc R U . . .
H73B H 0.2621 0.4516 -0.0189 0.057 Uiso 1 1 calc R U . . .
C74 C 0.2668(7) 0.5205(6) 0.0490(5) 0.053(3) Uani 1 1 d . . . . .
H74A H 0.2576 0.5192 0.0887 0.08 Uiso 1 1 calc R U . . .
H74B H 0.2349 0.5557 0.0257 0.08 Uiso 1 1 calc R U . . .
H74C H 0.322 0.5298 0.0521 0.08 Uiso 1 1 calc R U . . .
C45 C 0.8559(10) 0.4357(8) 0.4450(7) 0.088(5) Uani 1 1 d . . . . .
H45A H 0.8104 0.422 0.4589 0.133 Uiso 1 1 calc R U . . .
H45B H 0.8592 0.4845 0.4451 0.133 Uiso 1 1 calc R U . . .
H45C H 0.9032 0.4173 0.4715 0.133 Uiso 1 1 calc R U . . .
Ag3B Ag 0.6578(4) 0.2453(2) 0.3444(3) 0.0500(10) Uani 0.5 1 d . . P A 1
Ag3A Ag 0.6549(4) 0.2675(2) 0.3489(3) 0.0487(9) Uani 0.5 1 d . . P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Ag1 O7 2.148(6) . ?
Ag1 S1 2.372(2) . ?
Ag2 S2 2.381(2) . ?
Ag2 S1 2.385(2) . ?
Ag2 Ag3A 3.275(7) . ?
S1 Si1 2.102(3) . ?
S2 Si2 2.099(3) . ?
S2 Ag3B 2.348(7) . ?
S2 Ag3A 2.382(7) . ?
Si1 O2 1.625(6) . ?
Si1 O3 1.627(6) . ?
Si1 O1 1.633(6) . ?
Si2 O5 1.616(6) . ?
Si2 O6 1.620(6) . ?
Si2 O4 1.627(6) . ?
O1 C1 1.397(10) . ?
O2 C13 1.385(9) . ?
O3 C25 1.413(10) . ?
O4 C37 1.397(10) . ?
O5 C49 1.403(11) . ?
O6 C61 1.395(10) . ?
O7 C73 1.456(11) . ?
O7 H7 0.82 . ?
O8 N1 1.260(12) . ?
O8 Ag3B 2.342(10) . ?
O8 Ag3A 2.524(10) . ?
O10 N1 1.246(11) . ?
O9 N1 1.239(11) . ?
O9 Ag3A 2.268(10) . ?
O9 Ag3B 2.490(10) . ?
C1 C2 1.404(12) . ?
C1 C6 1.416(11) . ?
C0AA C61 1.396(12) . ?
C0AA C65 1.398(12) . ?
C0AA C70 1.527(12) . ?
C2 C3 1.408(12) . ?
C2 C7 1.513(12) . ?
C3 C4 1.375(13) . ?
C3 H3 0.93 . ?
C4 C5 1.385(14) . ?
C4 H4 0.93 . ?
C5 C6 1.398(12) . ?
C5 H5 0.93 . ?
C6 C10 1.495(12) . ?
C7 C9 1.506(13) . ?
C7 C8 1.538(12) . ?
C7 H7A 0.98 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 C11 1.517(12) . ?
C10 C12 1.550(13) . ?
C10 H10 0.98 . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 C18 1.380(13) . ?
C13 C14 1.432(12) . ?
C14 C15 1.388(12) . ?
C14 C19 1.519(13) . ?
C15 C16 1.377(14) . ?
C15 H15 0.93 . ?
C16 C17 1.378(14) . ?
C16 H16 0.93 . ?
C17 C18 1.404(12) . ?
C17 H17 0.93 . ?
C18 C22 1.513(12) . ?
C19 C20 1.527(13) . ?
C19 C21 1.546(13) . ?
C19 H19 0.98 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C24 1.531(13) . ?
C22 C23 1.534(12) . ?
C22 H22 0.98 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 C30 1.391(12) . ?
C25 C26 1.407(12) . ?
C26 C27 1.408(12) . ?
C26 C31 1.492(12) . ?
C27 C28 1.369(12) . ?
C27 H27 0.93 . ?
C28 C29 1.399(13) . ?
C28 H28 0.93 . ?
C29 C30 1.400(13) . ?
C29 H29 0.93 . ?
C30 C34 1.530(12) . ?
C31 C33 1.515(13) . ?
C31 C32 1.545(12) . ?
C31 H31 0.98 . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C34 C35 1.531(13) . ?
C34 C36 1.541(13) . ?
C34 H34 0.98 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
C37 C42 1.399(14) . ?
C37 C38 1.403(12) . ?
C38 C39 1.405(14) . ?
C38 C43 1.521(15) . ?
C39 C40 1.396(17) . ?
C39 H39 0.93 . ?
C40 C41 1.361(15) . ?
C40 H40 0.93 . ?
C41 C42 1.397(13) . ?
C41 H41 0.93 . ?
C42 C46 1.505(13) . ?
C43 C45 1.522(16) . ?
C43 C44 1.559(17) . ?
C43 H43 0.98 . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.96 . ?
C46 C48 1.528(14) . ?
C46 C47 1.543(13) . ?
C46 H46 0.98 . ?
C47 H47A 0.96 . ?
C47 H47B 0.96 . ?
C47 H47C 0.96 . ?
C48 H48A 0.96 . ?
C48 H48B 0.96 . ?
C48 H48C 0.96 . ?
C49 C54 1.394(13) . ?
C49 C50 1.405(12) . ?
C50 C51 1.401(13) . ?
C50 C55 1.521(13) . ?
C51 C52 1.390(15) . ?
C51 H51 0.93 . ?
C52 C53 1.376(14) . ?
C52 H52 0.93 . ?
C53 C54 1.403(13) . ?
C53 H53 0.93 . ?
C54 C58 1.527(11) . ?
C55 C56 1.498(15) . ?
C55 C57 1.570(13) . ?
C55 H55 0.98 . ?
C56 H56A 0.96 . ?
C56 H56B 0.96 . ?
C56 H56C 0.96 . ?
C57 H57A 0.96 . ?
C57 H57B 0.96 . ?
C57 H57C 0.96 . ?
C58 C59 1.506(14) . ?
C58 C60 1.527(15) . ?
C58 H58 0.98 . ?
C59 H59A 0.96 . ?
C59 H59B 0.96 . ?
C59 H59C 0.96 . ?
C60 H60A 0.96 . ?
C60 H60B 0.96 . ?
C60 H60C 0.96 . ?
C61 C62 1.401(12) . ?
C62 C63 1.404(12) . ?
C62 C67 1.517(13) . ?
C63 C64 1.379(13) . ?
C63 H63 0.93 . ?
C64 C65 1.391(12) . ?
C64 H64 0.93 . ?
C65 H65 0.93 . ?
C67 C68 1.519(14) . ?
C67 C69 1.530(12) . ?
C67 H67 0.98 . ?
C68 H68A 0.96 . ?
C68 H68B 0.96 . ?
C68 H68C 0.96 . ?
C69 H69A 0.96 . ?
C69 H69B 0.96 . ?
C69 H69C 0.96 . ?
C70 C72 1.528(13) . ?
C70 C71 1.530(13) . ?
C70 H70 0.98 . ?
C71 H71A 0.96 . ?
C71 H71B 0.96 . ?
C71 H71C 0.96 . ?
C72 H72A 0.96 . ?
C72 H72B 0.96 . ?
C72 H72C 0.96 . ?
C73 C74 1.498(15) . ?
C73 H73A 0.97 . ?
C73 H73B 0.97 . ?
C74 H74A 0.96 . ?
C74 H74B 0.96 . ?
C74 H74C 0.96 . ?
C45 H45A 0.96 . ?
C45 H45B 0.96 . ?
C45 H45C 0.96 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Ag1 S1 171.68(19) . . ?
S2 Ag2 S1 177.51(8) . . ?
S2 Ag2 Ag3A 46.58(12) . . ?
S1 Ag2 Ag3A 135.21(12) . . ?
Si1 S1 Ag1 100.25(10) . . ?
Si1 S1 Ag2 109.63(11) . . ?
Ag1 S1 Ag2 96.81(8) . . ?
Si2 S2 Ag3B 103.5(2) . . ?
Si2 S2 Ag2 109.57(11) . . ?
Ag3B S2 Ag2 93.60(17) . . ?
Si2 S2 Ag3A 97.66(19) . . ?
Ag2 S2 Ag3A 86.86(16) . . ?
O2 Si1 O3 107.6(3) . . ?
O2 Si1 O1 105.3(3) . . ?
O3 Si1 O1 105.2(3) . . ?
O2 Si1 S1 112.6(2) . . ?
O3 Si1 S1 114.2(2) . . ?
O1 Si1 S1 111.3(2) . . ?
O5 Si2 O6 104.6(3) . . ?
O5 Si2 O4 106.1(3) . . ?
O6 Si2 O4 107.5(3) . . ?
O5 Si2 S2 110.8(3) . . ?
O6 Si2 S2 112.6(2) . . ?
O4 Si2 S2 114.4(3) . . ?
C1 O1 Si1 130.3(5) . . ?
C13 O2 Si1 137.0(5) . . ?
C25 O3 Si1 134.9(5) . . ?
C37 O4 Si2 134.5(6) . . ?
C49 O5 Si2 137.2(6) . . ?
C61 O6 Si2 136.0(5) . . ?
C73 O7 Ag1 130.9(6) . . ?
C73 O7 H7 109.1 . . ?
Ag1 O7 H7 120.1 . . ?
N1 O8 Ag3B 96.1(6) . . ?
N1 O8 Ag3A 86.5(6) . . ?
N1 O9 Ag3A 99.1(7) . . ?
N1 O9 Ag3B 89.6(6) . . ?
O9 N1 O10 120.6(9) . . ?
O9 N1 O8 120.5(9) . . ?
O10 N1 O8 118.9(9) . . ?
O1 C1 C2 118.5(7) . . ?
O1 C1 C6 117.9(7) . . ?
C2 C1 C6 123.4(8) . . ?
C61 C0AA C65 117.6(8) . . ?
C61 C0AA C70 122.6(8) . . ?
C65 C0AA C70 119.8(8) . . ?
C1 C2 C3 116.7(8) . . ?
C1 C2 C7 122.6(8) . . ?
C3 C2 C7 120.6(8) . . ?
C4 C3 C2 121.2(9) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 120.4(8) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 121.9(8) . . ?
C4 C5 H5 119 . . ?
C6 C5 H5 119 . . ?
C5 C6 C1 116.0(8) . . ?
C5 C6 C10 122.7(8) . . ?
C1 C6 C10 121.2(8) . . ?
C9 C7 C2 111.1(7) . . ?
C9 C7 C8 110.4(8) . . ?
C2 C7 C8 111.0(8) . . ?
C9 C7 H7A 108.1 . . ?
C2 C7 H7A 108.1 . . ?
C8 C7 H7A 108.1 . . ?
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 C11 113.8(8) . . ?
C6 C10 C12 109.2(8) . . ?
C11 C10 C12 109.2(8) . . ?
C6 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
C12 C10 H10 108.1 . . ?
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 . . ?
C18 C13 O2 120.1(7) . . ?
C18 C13 C14 122.6(7) . . ?
O2 C13 C14 117.2(8) . . ?
C15 C14 C13 117.0(8) . . ?
C15 C14 C19 122.5(8) . . ?
C13 C14 C19 120.3(8) . . ?
C16 C15 C14 121.6(8) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.7(8) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 122.1(9) . . ?
C16 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C13 C18 C17 116.9(8) . . ?
C13 C18 C22 123.1(7) . . ?
C17 C18 C22 119.7(8) . . ?
C14 C19 C20 113.4(8) . . ?
C14 C19 C21 109.8(8) . . ?
C20 C19 C21 109.5(8) . . ?
C14 C19 H19 108 . . ?
C20 C19 H19 108 . . ?
C21 C19 H19 108 . . ?
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 . . ?
C18 C22 C24 110.3(7) . . ?
C18 C22 C23 113.2(8) . . ?
C24 C22 C23 110.7(8) . . ?
C18 C22 H22 107.5 . . ?
C24 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
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 . . ?
C30 C25 C26 123.3(8) . . ?
C30 C25 O3 118.9(8) . . ?
C26 C25 O3 117.7(7) . . ?
C25 C26 C27 115.9(8) . . ?
C25 C26 C31 123.3(8) . . ?
C27 C26 C31 120.7(8) . . ?
C28 C27 C26 122.9(9) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
C27 C28 C29 119.0(8) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 121.2(8) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C29 117.6(8) . . ?
C25 C30 C34 122.9(8) . . ?
C29 C30 C34 119.5(8) . . ?
C26 C31 C33 111.6(8) . . ?
C26 C31 C32 112.0(7) . . ?
C33 C31 C32 108.1(8) . . ?
C26 C31 H31 108.4 . . ?
C33 C31 H31 108.4 . . ?
C32 C31 H31 108.4 . . ?
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 C35 114.2(8) . . ?
C30 C34 C36 110.5(8) . . ?
C35 C34 C36 109.2(8) . . ?
C30 C34 H34 107.6 . . ?
C35 C34 H34 107.6 . . ?
C36 C34 H34 107.6 . . ?
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 . . ?
O4 C37 C42 119.9(7) . . ?
O4 C37 C38 117.4(9) . . ?
C42 C37 C38 122.6(8) . . ?
C37 C38 C39 117.7(10) . . ?
C37 C38 C43 121.0(9) . . ?
C39 C38 C43 121.2(9) . . ?
C40 C39 C38 120.4(9) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C41 C40 C39 119.7(10) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C42 122.8(11) . . ?
C40 C41 H41 118.6 . . ?
C42 C41 H41 118.6 . . ?
C41 C42 C37 116.7(8) . . ?
C41 C42 C46 120.9(9) . . ?
C37 C42 C46 122.4(8) . . ?
C38 C43 C45 112.5(11) . . ?
C38 C43 C44 110.0(9) . . ?
C45 C43 C44 113.3(11) . . ?
C38 C43 H43 106.9 . . ?
C45 C43 H43 106.9 . . ?
C44 C43 H43 106.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C46 C48 113.1(8) . . ?
C42 C46 C47 110.0(7) . . ?
C48 C46 C47 110.0(8) . . ?
C42 C46 H46 107.9 . . ?
C48 C46 H46 107.9 . . ?
C47 C46 H46 107.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 O5 118.3(7) . . ?
C54 C49 C50 123.0(8) . . ?
O5 C49 C50 118.3(8) . . ?
C51 C50 C49 116.6(9) . . ?
C51 C50 C55 120.8(8) . . ?
C49 C50 C55 122.6(8) . . ?
C52 C51 C50 121.6(9) . . ?
C52 C51 H51 119.2 . . ?
C50 C51 H51 119.2 . . ?
C53 C52 C51 119.9(9) . . ?
C53 C52 H52 120 . . ?
C51 C52 H52 120 . . ?
C52 C53 C54 121.1(9) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C49 C54 C53 117.6(8) . . ?
C49 C54 C58 121.3(8) . . ?
C53 C54 C58 120.9(8) . . ?
C56 C55 C50 110.9(8) . . ?
C56 C55 C57 111.0(8) . . ?
C50 C55 C57 109.6(9) . . ?
C56 C55 H55 108.4 . . ?
C50 C55 H55 108.4 . . ?
C57 C55 H55 108.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 C60 111.5(8) . . ?
C59 C58 C54 110.2(8) . . ?
C60 C58 C54 112.9(8) . . ?
C59 C58 H58 107.3 . . ?
C60 C58 H58 107.3 . . ?
C54 C58 H58 107.3 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O6 C61 C0AA 118.2(7) . . ?
O6 C61 C62 119.3(8) . . ?
C0AA C61 C62 122.3(8) . . ?
C61 C62 C63 117.3(8) . . ?
C61 C62 C67 122.4(8) . . ?
C63 C62 C67 120.3(8) . . ?
C64 C63 C62 122.0(8) . . ?
C64 C63 H63 119 . . ?
C62 C63 H63 119 . . ?
C63 C64 C65 118.7(8) . . ?
C63 C64 H64 120.6 . . ?
C65 C64 H64 120.6 . . ?
C64 C65 C0AA 121.9(8) . . ?
C64 C65 H65 119.1 . . ?
C0AA C65 H65 119.1 . . ?
C62 C67 C68 111.3(8) . . ?
C62 C67 C69 114.8(8) . . ?
C68 C67 C69 110.0(8) . . ?
C62 C67 H67 106.8 . . ?
C68 C67 H67 106.8 . . ?
C69 C67 H67 106.8 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C0AA C70 C72 112.8(7) . . ?
C0AA C70 C71 110.4(8) . . ?
C72 C70 C71 110.1(8) . . ?
C0AA C70 H70 107.8 . . ?
C72 C70 H70 107.8 . . ?
C71 C70 H70 107.8 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O7 C73 C74 108.8(9) . . ?
O7 C73 H73A 109.9 . . ?
C74 C73 H73A 109.9 . . ?
O7 C73 H73B 109.9 . . ?
C74 C73 H73B 109.9 . . ?
H73A C73 H73B 108.3 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O8 Ag3B S2 161.9(3) . . ?
O8 Ag3B O9 53.3(3) . . ?
S2 Ag3B O9 144.6(3) . . ?
O9 Ag3A S2 165.0(3) . . ?
O9 Ag3A O8 53.5(3) . . ?
S2 Ag3A O8 141.5(3) . . ?
O9 Ag3A Ag2 125.8(3) . . ?
S2 Ag3A Ag2 46.56(13) . . ?
O8 Ag3A Ag2 139.8(3) . . ?

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
O2 Si1 O1 C1 -33.1(8) . . . . ?
O3 Si1 O1 C1 -146.6(7) . . . . ?
S1 Si1 O1 C1 89.2(7) . . . . ?
O3 Si1 O2 C13 -104.4(8) . . . . ?
O1 Si1 O2 C13 143.8(8) . . . . ?
S1 Si1 O2 C13 22.4(9) . . . . ?
O2 Si1 O3 C25 155.2(7) . . . . ?
O1 Si1 O3 C25 -92.9(8) . . . . ?
S1 Si1 O3 C25 29.5(8) . . . . ?
O5 Si2 O4 C37 -134.3(8) . . . . ?
O6 Si2 O4 C37 114.2(8) . . . . ?
S2 Si2 O4 C37 -11.7(9) . . . . ?
O6 Si2 O5 C49 149.5(8) . . . . ?
O4 Si2 O5 C49 35.9(9) . . . . ?
S2 Si2 O5 C49 -88.9(8) . . . . ?
O5 Si2 O6 C61 96.9(8) . . . . ?
O4 Si2 O6 C61 -150.5(7) . . . . ?
S2 Si2 O6 C61 -23.5(8) . . . . ?
Ag3A O9 N1 O10 175.4(8) . . . . ?
Ag3B O9 N1 O10 174.3(8) . . . . ?
Ag3A O9 N1 O8 -6.2(10) . . . . ?
Ag3B O9 N1 O8 -7.3(9) . . . . ?
Ag3B O8 N1 O9 7.8(9) . . . . ?
Ag3A O8 N1 O9 5.5(9) . . . . ?
Ag3B O8 N1 O10 -173.7(7) . . . . ?
Ag3A O8 N1 O10 -176.0(8) . . . . ?
Si1 O1 C1 C2 -98.6(9) . . . . ?
Si1 O1 C1 C6 85.9(9) . . . . ?
O1 C1 C2 C3 179.6(7) . . . . ?
C6 C1 C2 C3 -5.1(13) . . . . ?
O1 C1 C2 C7 -4.6(12) . . . . ?
C6 C1 C2 C7 170.7(8) . . . . ?
C1 C2 C3 C4 -0.1(13) . . . . ?
C7 C2 C3 C4 -176.0(9) . . . . ?
C2 C3 C4 C5 4.6(15) . . . . ?
C3 C4 C5 C6 -4.0(15) . . . . ?
C4 C5 C6 C1 -0.9(13) . . . . ?
C4 C5 C6 C10 176.3(9) . . . . ?
O1 C1 C6 C5 -179.1(7) . . . . ?
C2 C1 C6 C5 5.6(13) . . . . ?
O1 C1 C6 C10 3.6(12) . . . . ?
C2 C1 C6 C10 -171.7(8) . . . . ?
C1 C2 C7 C9 -106.9(10) . . . . ?
C3 C2 C7 C9 68.8(11) . . . . ?
C1 C2 C7 C8 129.9(9) . . . . ?
C3 C2 C7 C8 -54.5(11) . . . . ?
C5 C6 C10 C11 21.0(13) . . . . ?
C1 C6 C10 C11 -162.0(8) . . . . ?
C5 C6 C10 C12 -101.4(10) . . . . ?
C1 C6 C10 C12 75.7(10) . . . . ?
Si1 O2 C13 C18 -74.3(11) . . . . ?
Si1 O2 C13 C14 109.8(9) . . . . ?
C18 C13 C14 C15 2.8(12) . . . . ?
O2 C13 C14 C15 178.6(7) . . . . ?
C18 C13 C14 C19 -172.8(8) . . . . ?
O2 C13 C14 C19 3.0(11) . . . . ?
C13 C14 C15 C16 -2.1(13) . . . . ?
C19 C14 C15 C16 173.4(8) . . . . ?
C14 C15 C16 C17 -0.1(14) . . . . ?
C15 C16 C17 C18 1.8(15) . . . . ?
O2 C13 C18 C17 -176.9(7) . . . . ?
C14 C13 C18 C17 -1.2(12) . . . . ?
O2 C13 C18 C22 -3.4(12) . . . . ?
C14 C13 C18 C22 172.3(8) . . . . ?
C16 C17 C18 C13 -1.1(13) . . . . ?
C16 C17 C18 C22 -174.9(9) . . . . ?
C15 C14 C19 C20 19.3(12) . . . . ?
C13 C14 C19 C20 -165.4(8) . . . . ?
C15 C14 C19 C21 -103.5(10) . . . . ?
C13 C14 C19 C21 71.8(10) . . . . ?
C13 C18 C22 C24 -90.7(10) . . . . ?
C17 C18 C22 C24 82.7(10) . . . . ?
C13 C18 C22 C23 144.7(9) . . . . ?
C17 C18 C22 C23 -41.9(11) . . . . ?
Si1 O3 C25 C30 80.2(10) . . . . ?
Si1 O3 C25 C26 -103.2(9) . . . . ?
C30 C25 C26 C27 2.4(12) . . . . ?
O3 C25 C26 C27 -174.0(7) . . . . ?
C30 C25 C26 C31 179.9(8) . . . . ?
O3 C25 C26 C31 3.5(12) . . . . ?
C25 C26 C27 C28 -1.4(13) . . . . ?
C31 C26 C27 C28 -179.0(8) . . . . ?
C26 C27 C28 C29 0.2(14) . . . . ?
C27 C28 C29 C30 0.1(14) . . . . ?
C26 C25 C30 C29 -2.1(13) . . . . ?
O3 C25 C30 C29 174.2(7) . . . . ?
C26 C25 C30 C34 177.9(8) . . . . ?
O3 C25 C30 C34 -5.8(12) . . . . ?
C28 C29 C30 C25 0.8(13) . . . . ?
C28 C29 C30 C34 -179.1(8) . . . . ?
C25 C26 C31 C33 -106.6(10) . . . . ?
C27 C26 C31 C33 70.8(11) . . . . ?
C25 C26 C31 C32 132.1(9) . . . . ?
C27 C26 C31 C32 -50.5(11) . . . . ?
C25 C30 C34 C35 134.5(9) . . . . ?
C29 C30 C34 C35 -45.5(12) . . . . ?
C25 C30 C34 C36 -101.9(10) . . . . ?
C29 C30 C34 C36 78.1(10) . . . . ?
Si2 O4 C37 C42 69.3(11) . . . . ?
Si2 O4 C37 C38 -115.1(9) . . . . ?
O4 C37 C38 C39 -179.3(8) . . . . ?
C42 C37 C38 C39 -3.9(13) . . . . ?
O4 C37 C38 C43 -0.2(13) . . . . ?
C42 C37 C38 C43 175.2(8) . . . . ?
C37 C38 C39 C40 0.8(14) . . . . ?
C43 C38 C39 C40 -178.3(9) . . . . ?
C38 C39 C40 C41 1.6(16) . . . . ?
C39 C40 C41 C42 -1.1(17) . . . . ?
C40 C41 C42 C37 -1.8(14) . . . . ?
C40 C41 C42 C46 174.9(9) . . . . ?
O4 C37 C42 C41 179.7(8) . . . . ?
C38 C37 C42 C41 4.4(13) . . . . ?
O4 C37 C42 C46 3.1(12) . . . . ?
C38 C37 C42 C46 -172.3(8) . . . . ?
C37 C38 C43 C45 159.3(10) . . . . ?
C39 C38 C43 C45 -21.6(14) . . . . ?
C37 C38 C43 C44 -73.4(12) . . . . ?
C39 C38 C43 C44 105.7(11) . . . . ?
C41 C42 C46 C48 39.2(12) . . . . ?
C37 C42 C46 C48 -144.3(9) . . . . ?
C41 C42 C46 C47 -84.2(11) . . . . ?
C37 C42 C46 C47 92.2(10) . . . . ?
Si2 O5 C49 C54 99.1(10) . . . . ?
Si2 O5 C49 C50 -87.9(11) . . . . ?
C54 C49 C50 C51 -3.6(14) . . . . ?
O5 C49 C50 C51 -176.2(8) . . . . ?
C54 C49 C50 C55 176.0(9) . . . . ?
O5 C49 C50 C55 3.4(13) . . . . ?
C49 C50 C51 C52 2.2(15) . . . . ?
C55 C50 C51 C52 -177.4(10) . . . . ?
C50 C51 C52 C53 -0.5(17) . . . . ?
C51 C52 C53 C54 0.1(17) . . . . ?
O5 C49 C54 C53 175.9(8) . . . . ?
C50 C49 C54 C53 3.2(14) . . . . ?
O5 C49 C54 C58 1.1(13) . . . . ?
C50 C49 C54 C58 -171.5(9) . . . . ?
C52 C53 C54 C49 -1.3(15) . . . . ?
C52 C53 C54 C58 173.4(10) . . . . ?
C51 C50 C55 C56 67.6(12) . . . . ?
C49 C50 C55 C56 -112.0(10) . . . . ?
C51 C50 C55 C57 -55.3(12) . . . . ?
C49 C50 C55 C57 125.1(10) . . . . ?
C49 C54 C58 C59 91.4(11) . . . . ?
C53 C54 C58 C59 -83.2(11) . . . . ?
C49 C54 C58 C60 -143.2(9) . . . . ?
C53 C54 C58 C60 42.2(12) . . . . ?
Si2 O6 C61 C0AA 108.4(9) . . . . ?
Si2 O6 C61 C62 -76.3(10) . . . . ?
C65 C0AA C61 O6 171.7(7) . . . . ?
C70 C0AA C61 O6 -6.7(12) . . . . ?
C65 C0AA C61 C62 -3.6(12) . . . . ?
C70 C0AA C61 C62 178.1(8) . . . . ?
O6 C61 C62 C63 -172.5(8) . . . . ?
C0AA C61 C62 C63 2.7(13) . . . . ?
O6 C61 C62 C67 8.4(13) . . . . ?
C0AA C61 C62 C67 -176.4(8) . . . . ?
C61 C62 C63 C64 1.6(14) . . . . ?
C67 C62 C63 C64 -179.3(9) . . . . ?
C62 C63 C64 C65 -4.7(14) . . . . ?
C63 C64 C65 C0AA 3.7(13) . . . . ?
C61 C0AA C65 C64 0.3(12) . . . . ?
C70 C0AA C65 C64 178.7(8) . . . . ?
C61 C62 C67 C68 -77.6(11) . . . . ?
C63 C62 C67 C68 103.3(10) . . . . ?
C61 C62 C67 C69 156.6(9) . . . . ?
C63 C62 C67 C69 -22.5(13) . . . . ?
C61 C0AA C70 C72 -129.7(9) . . . . ?
C65 C0AA C70 C72 52.0(11) . . . . ?
C61 C0AA C70 C71 106.7(10) . . . . ?
C65 C0AA C70 C71 -71.6(10) . . . . ?
Ag1 O7 C73 C74 27.9(12) . . . . ?

####################################################################### 
# 
# 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_acibo_29_2
_database_code_depnum_ccdc_archive 'CCDC 1535021'
_audit_update_record             
;
2017-07-16 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;

_audit_creation_date             2017-06-30T18:24:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C76 H118 Ag Na O10 S2 Si2'
_chemical_formula_moiety         '(C72 H102 Ag O6 S2 Si2), (Na O4 C4 H16)'
_chemical_formula_weight         1442.86

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2/a'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   20.792(2)
_cell_length_b                   11.4774(19)
_cell_length_c                   33.058(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.499(9)
_cell_angle_gamma                90
_cell_volume                     7637.4(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4157
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.39

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.062
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_F_000             3088
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
24 -9 -2 0.036
-25 10 0 0.044
-1 -10 28 0.328
1 -16 0 0.023
0 7 -32 0.192
-2 31 -1 0.038
-1 19 -9 0.093


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.41
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
        Structure Analysis", published in
        F. R. Ahmed (Editor), "Crystallographic Computing",
        Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.7731
_exptl_absorpt_correction_T_max  0.9494

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_number            26046
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         2.537
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             7468
_reflns_number_gt                5738
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'OLEX (Dolomanov, 2009)'
_computing_publication_material  
;         
WinGX (Farrugia, 2012)
PLATON (Spek, 2015)
;
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+11.1580P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7468
_refine_ls_number_parameters     441
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.079

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Ag Ag -0.8971 1.1015 '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_
_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
Ag1 Ag 0 0.5 0 0.01766(8) Uani 1 2 d S . P . .
S1 S 0.05171(3) 0.45425(6) -0.05382(2) 0.01820(14) Uani 1 1 d . . . . .
Si1 Si -0.01584(3) 0.41221(6) -0.10945(2) 0.01292(15) Uani 1 1 d . . . . .
Na1 Na 0.25 0.32064(17) 0 0.0413(5) Uani 1 2 d DS T P . .
O1 O -0.08583(8) 0.48439(14) -0.12033(5) 0.0147(4) Uani 1 1 d . . . . .
O2 O -0.03757(9) 0.27499(15) -0.10940(6) 0.0177(4) Uani 1 1 d . . . . .
O3 O 0.02048(8) 0.43192(15) -0.14758(6) 0.0157(4) Uani 1 1 d . . . . .
O4 O 0.20947(12) 0.4610(2) -0.04895(8) 0.0347(5) Uani 1 1 d . . . . .
H4A H 0.211(4) 0.470(6) -0.078(3) 0.14(3) Uiso 1 1 d . . . . .
H4B H 0.168(3) 0.481(5) -0.0533(19) 0.091(19) Uiso 1 1 d . . . . .
C31 C 0.05083(13) 0.6772(2) -0.13651(9) 0.0188(5) Uani 1 1 d . . . . .
H31 H 0.0168 0.6387 -0.1254 0.023 Uiso 1 1 calc R U . . .
C5 C -0.15120(13) 0.7711(2) -0.15715(9) 0.0198(5) Uani 1 1 d . . . . .
H5 H -0.1561 0.8444 -0.1463 0.024 Uiso 1 1 calc R U . . .
C34 C 0.10792(14) 0.2600(2) -0.16315(9) 0.0220(6) Uani 1 1 d . . . . .
H34 H 0.0743 0.2411 -0.148 0.026 Uiso 1 1 calc R U . . .
C30 C 0.13061(13) 0.3839(2) -0.15236(8) 0.0188(5) Uani 1 1 d . . . . .
C18 C -0.13899(13) 0.2239(2) -0.09054(9) 0.0191(6) Uani 1 1 d . . . . .
C4 C -0.17401(14) 0.7523(2) -0.19964(9) 0.0221(6) Uani 1 1 d . . . . .
H4 H -0.1934 0.8127 -0.2173 0.027 Uiso 1 1 calc R U . . .
C29 C 0.19474(14) 0.4205(3) -0.15157(9) 0.0242(6) Uani 1 1 d . . . . .
H29 H 0.2257 0.3664 -0.1558 0.029 Uiso 1 1 calc R U . . .
C7 C -0.13276(13) 0.4318(2) -0.20954(9) 0.0204(6) Uani 1 1 d . . . . .
H7 H -0.1093 0.3793 -0.1873 0.024 Uiso 1 1 calc R U . . .
C6 C -0.12100(12) 0.6828(2) -0.13015(8) 0.0152(5) Uani 1 1 d . . . . .
C25 C 0.08515(12) 0.4677(2) -0.14583(8) 0.0153(5) Uani 1 1 d . . . . .
C1 C -0.11387(12) 0.5736(2) -0.14739(8) 0.0152(5) Uani 1 1 d . . . . .
C3 C -0.16762(13) 0.6424(2) -0.21565(9) 0.0205(6) Uani 1 1 d . . . . .
H3 H -0.184 0.6295 -0.2441 0.025 Uiso 1 1 calc R U . . .
C10 C -0.09955(13) 0.7013(2) -0.08339(9) 0.0198(6) Uani 1 1 d . . . . .
H10 H -0.0565 0.6627 -0.073 0.024 Uiso 1 1 calc R U . . .
C2 C -0.13725(12) 0.5505(2) -0.19018(8) 0.0161(5) Uani 1 1 d . . . . .
C22 C -0.11538(13) 0.2846(2) -0.04868(9) 0.0220(6) Uani 1 1 d . . . . .
H22 H -0.0955 0.359 -0.0537 0.026 Uiso 1 1 calc R U . . .
C26 C 0.10219(13) 0.5856(2) -0.13972(8) 0.0180(5) Uani 1 1 d . . . . .
C27 C 0.16709(14) 0.6176(2) -0.13906(9) 0.0239(6) Uani 1 1 d . . . . .
H27 H 0.1796 0.6954 -0.1349 0.029 Uiso 1 1 calc R U . . .
C36 C 0.07478(16) 0.2533(3) -0.21005(9) 0.0301(7) Uani 1 1 d . . . . .
H36A H 0.0389 0.3083 -0.217 0.045 Uiso 1 1 calc R U . . .
H36B H 0.0578 0.1761 -0.217 0.045 Uiso 1 1 calc R U . . .
H36C H 0.1068 0.2713 -0.2256 0.045 Uiso 1 1 calc R U . . .
C13 C -0.09877(13) 0.2178(2) -0.11874(9) 0.0184(5) Uani 1 1 d . . . . .
C17 C -0.19922(14) 0.1642(2) -0.10110(10) 0.0252(6) Uani 1 1 d . . . . .
H17 H -0.2274 0.1674 -0.0832 0.03 Uiso 1 1 calc R U . . .
C32 C 0.07975(16) 0.7767(3) -0.10683(10) 0.0305(7) Uani 1 1 d . . . . .
H32A H 0.1025 0.7453 -0.0802 0.046 Uiso 1 1 calc R U . . .
H32B H 0.0445 0.8267 -0.1034 0.046 Uiso 1 1 calc R U . . .
H32C H 0.1104 0.8206 -0.1182 0.046 Uiso 1 1 calc R U . . .
C19 C -0.06562(15) 0.1303(2) -0.18096(9) 0.0246(6) Uani 1 1 d . . . . .
H19 H -0.0425 0.204 -0.1824 0.029 Uiso 1 1 calc R U . . .
O5 O 0.34651(14) 0.2216(2) 0.03414(10) 0.0526(7) Uani 1 1 d D . . . .
H5A H 0.3732(11) 0.2780(12) 0.0435(15) 0.079 Uiso 1 1 d D U . . .
C20 C -0.09650(18) 0.0893(3) -0.22557(10) 0.0365(8) Uani 1 1 d . . . . .
H20A H -0.1143 0.0123 -0.2249 0.055 Uiso 1 1 calc R U . . .
H20B H -0.0631 0.0882 -0.2411 0.055 Uiso 1 1 calc R U . . .
H20C H -0.1315 0.1416 -0.2387 0.055 Uiso 1 1 calc R U . . .
C24 C -0.06077(15) 0.2121(3) -0.01977(10) 0.0303(7) Uani 1 1 d . . . . .
H24A H -0.0776 0.1358 -0.0164 0.045 Uiso 1 1 calc R U . . .
H24B H -0.0471 0.2495 0.007 0.045 Uiso 1 1 calc R U . . .
H24C H -0.0234 0.2057 -0.0318 0.045 Uiso 1 1 calc R U . . .
C15 C -0.17618(14) 0.0921(2) -0.16385(10) 0.0267(6) Uani 1 1 d . . . . .
H15 H -0.1888 0.0474 -0.188 0.032 Uiso 1 1 calc R U . . .
C12 C -0.14940(14) 0.6420(3) -0.06273(9) 0.0261(6) Uani 1 1 d . . . . .
H12A H -0.1913 0.6816 -0.0708 0.039 Uiso 1 1 calc R U . . .
H12B H -0.1329 0.6452 -0.0329 0.039 Uiso 1 1 calc R U . . .
H12C H -0.1551 0.5622 -0.0716 0.039 Uiso 1 1 calc R U . . .
C11 C -0.09105(16) 0.8286(3) -0.06995(10) 0.0306(7) Uani 1 1 d . . . . .
H11A H -0.0603 0.8656 -0.0832 0.046 Uiso 1 1 calc R U . . .
H11B H -0.0743 0.8328 -0.0402 0.046 Uiso 1 1 calc R U . . .
H11C H -0.1332 0.8675 -0.078 0.046 Uiso 1 1 calc R U . . .
C8 C -0.09357(16) 0.4369(3) -0.24250(10) 0.0289(7) Uani 1 1 d . . . . .
H8A H -0.1166 0.485 -0.2653 0.043 Uiso 1 1 calc R U . . .
H8B H -0.0889 0.3597 -0.2526 0.043 Uiso 1 1 calc R U . . .
H8C H -0.0504 0.4691 -0.2305 0.043 Uiso 1 1 calc R U . . .
C28 C 0.21328(14) 0.5365(3) -0.14451(10) 0.0282(7) Uani 1 1 d . . . . .
H28 H 0.2566 0.5594 -0.1435 0.034 Uiso 1 1 calc R U . . .
C16 C -0.21804(14) 0.1002(2) -0.13766(10) 0.0282(7) Uani 1 1 d . . . . .
H16 H -0.259 0.0626 -0.1445 0.034 Uiso 1 1 calc R U . . .
C33 C 0.01702(15) 0.7216(2) -0.18007(9) 0.0260(6) Uani 1 1 d . . . . .
H33A H 0.0489 0.7617 -0.1915 0.039 Uiso 1 1 calc R U . . .
H33B H -0.0182 0.774 -0.1784 0.039 Uiso 1 1 calc R U . . .
H33C H -0.001 0.6569 -0.1977 0.039 Uiso 1 1 calc R U . . .
C14 C -0.11512(14) 0.1495(2) -0.15485(9) 0.0208(6) Uani 1 1 d . . . . .
C23 C -0.17011(16) 0.3112(3) -0.02699(11) 0.0315(7) Uani 1 1 d . . . . .
H23A H -0.2057 0.3514 -0.046 0.047 Uiso 1 1 calc R U . . .
H23B H -0.1527 0.3593 -0.003 0.047 Uiso 1 1 calc R U . . .
H23C H -0.1865 0.2397 -0.0183 0.047 Uiso 1 1 calc R U . . .
C35 C 0.16393(16) 0.1701(3) -0.15093(12) 0.0350(8) Uani 1 1 d . . . . .
H35A H 0.195 0.1814 -0.1677 0.053 Uiso 1 1 calc R U . . .
H35B H 0.1456 0.093 -0.1554 0.053 Uiso 1 1 calc R U . . .
H35C H 0.1863 0.1795 -0.122 0.053 Uiso 1 1 calc R U . . .
C21 C -0.01440(17) 0.0411(3) -0.15821(11) 0.0323(7) Uani 1 1 d . . . . .
H21A H -0.0361 -0.032 -0.1565 0.048 Uiso 1 1 calc R U . . .
H21B H 0.0059 0.0686 -0.1305 0.048 Uiso 1 1 calc R U . . .
H21C H 0.0191 0.0307 -0.1733 0.048 Uiso 1 1 calc R U . . .
C9 C -0.20175(16) 0.3813(3) -0.22797(12) 0.0389(8) Uani 1 1 d . . . . .
H9A H -0.2237 0.3685 -0.206 0.058 Uiso 1 1 calc R U . . .
H9B H -0.1978 0.3087 -0.2416 0.058 Uiso 1 1 calc R U . . .
H9C H -0.2273 0.435 -0.2479 0.058 Uiso 1 1 calc R U . . .
C37 C 0.3787(2) 0.1130(4) 0.04599(15) 0.0564(11) Uani 1 1 d D . . . .
H37A H 0.3998 0.1137 0.0757 0.068 Uiso 1 1 calc R U . . .
H37B H 0.413 0.1016 0.0311 0.068 Uiso 1 1 calc R U . . .
C38 C 0.3322(3) 0.0189(4) 0.0367(2) 0.0870(18) Uani 1 1 d . . . . .
H38A H 0.3147 0.0132 0.007 0.131 Uiso 1 1 calc R U . . .
H38B H 0.2965 0.0331 0.0498 0.131 Uiso 1 1 calc R U . . .
H38C H 0.3541 -0.0526 0.0472 0.131 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Ag1 S1 2.3569(7) 5_565 ?
Ag1 S1 2.3569(7) . ?
S1 Si1 2.0722(10) . ?
Si1 O1 1.6344(17) . ?
Si1 O2 1.6386(18) . ?
Si1 O3 1.6392(18) . ?
Na1 O4 2.289(3) 2 ?
Na1 O4 2.289(3) . ?
Na1 O5 2.336(3) . ?
Na1 O5 2.336(3) 2 ?
O1 C1 1.388(3) . ?
O2 C13 1.396(3) . ?
O3 C25 1.393(3) . ?
C31 C26 1.520(4) . ?
C31 C33 1.523(4) . ?
C31 C32 1.528(4) . ?
C5 C4 1.382(4) . ?
C5 C6 1.392(4) . ?
C34 C30 1.512(4) . ?
C34 C35 1.533(4) . ?
C34 C36 1.533(4) . ?
C30 C29 1.392(4) . ?
C30 C25 1.403(4) . ?
C18 C17 1.393(4) . ?
C18 C13 1.401(4) . ?
C18 C22 1.517(4) . ?
C4 C3 1.387(4) . ?
C29 C28 1.389(4) . ?
C7 C8 1.516(4) . ?
C7 C2 1.518(4) . ?
C7 C9 1.525(4) . ?
C6 C1 1.400(4) . ?
C6 C10 1.513(4) . ?
C25 C26 1.401(4) . ?
C1 C2 1.401(4) . ?
C3 C2 1.398(4) . ?
C10 C11 1.524(4) . ?
C10 C12 1.536(4) . ?
C22 C23 1.520(4) . ?
C22 C24 1.533(4) . ?
C26 C27 1.393(4) . ?
C27 C28 1.382(4) . ?
C13 C14 1.397(4) . ?
C17 C16 1.384(4) . ?
C19 C14 1.516(4) . ?
C19 C20 1.528(4) . ?
C19 C21 1.532(4) . ?
O5 C37 1.423(5) . ?
C15 C16 1.376(5) . ?
C15 C14 1.395(4) . ?
C37 C38 1.431(7) . ?

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
S1 Ag1 S1 180 5_565 . ?
Si1 S1 Ag1 112.70(3) . . ?
O1 Si1 O2 104.88(9) . . ?
O1 Si1 O3 108.48(9) . . ?
O2 Si1 O3 108.28(10) . . ?
O1 Si1 S1 116.46(7) . . ?
O2 Si1 S1 110.41(8) . . ?
O3 Si1 S1 108.05(7) . . ?
O4 Na1 O4 90.57(15) 2 . ?
O4 Na1 O5 83.18(9) 2 . ?
O4 Na1 O5 143.46(10) . . ?
O4 Na1 O5 143.46(10) 2 2 ?
O4 Na1 O5 83.18(9) . 2 ?
O5 Na1 O5 121.78(15) . 2 ?
C1 O1 Si1 136.29(16) . . ?
C13 O2 Si1 133.48(16) . . ?
C25 O3 Si1 129.38(16) . . ?
C26 C31 C33 109.4(2) . . ?
C26 C31 C32 113.0(2) . . ?
C33 C31 C32 111.8(2) . . ?
C4 C5 C6 121.5(3) . . ?
C30 C34 C35 113.5(2) . . ?
C30 C34 C36 108.7(2) . . ?
C35 C34 C36 110.6(2) . . ?
C29 C30 C25 118.0(2) . . ?
C29 C30 C34 122.0(2) . . ?
C25 C30 C34 119.9(2) . . ?
C17 C18 C13 117.2(3) . . ?
C17 C18 C22 121.3(3) . . ?
C13 C18 C22 121.3(2) . . ?
C5 C4 C3 119.2(2) . . ?
C28 C29 C30 121.1(3) . . ?
C8 C7 C2 111.7(2) . . ?
C8 C7 C9 110.4(3) . . ?
C2 C7 C9 111.0(2) . . ?
C5 C6 C1 117.9(2) . . ?
C5 C6 C10 121.5(2) . . ?
C1 C6 C10 120.5(2) . . ?
O3 C25 C26 119.8(2) . . ?
O3 C25 C30 118.2(2) . . ?
C26 C25 C30 121.9(2) . . ?
O1 C1 C6 117.9(2) . . ?
O1 C1 C2 119.7(2) . . ?
C6 C1 C2 122.3(2) . . ?
C4 C3 C2 121.9(3) . . ?
C6 C10 C11 114.6(2) . . ?
C6 C10 C12 109.4(2) . . ?
C11 C10 C12 109.7(2) . . ?
C3 C2 C1 117.1(2) . . ?
C3 C2 C7 119.3(2) . . ?
C1 C2 C7 123.6(2) . . ?
C18 C22 C23 114.4(2) . . ?
C18 C22 C24 109.8(2) . . ?
C23 C22 C24 109.9(3) . . ?
C27 C26 C25 117.8(2) . . ?
C27 C26 C31 120.7(2) . . ?
C25 C26 C31 121.4(2) . . ?
C28 C27 C26 121.5(3) . . ?
O2 C13 C14 117.8(2) . . ?
O2 C13 C18 119.5(2) . . ?
C14 C13 C18 122.6(2) . . ?
C16 C17 C18 121.3(3) . . ?
C14 C19 C20 114.4(3) . . ?
C14 C19 C21 107.8(2) . . ?
C20 C19 C21 109.9(3) . . ?
C37 O5 Na1 147.9(2) . . ?
C16 C15 C14 121.3(3) . . ?
C27 C28 C29 119.7(3) . . ?
C15 C16 C17 120.0(3) . . ?
C15 C14 C13 117.5(3) . . ?
C15 C14 C19 121.4(3) . . ?
C13 C14 C19 120.9(2) . . ?
O5 C37 C38 110.8(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4B S1 0.86(6) 2.44(6) 3.244(2) 155(5) .
O5 H5A S1 0.859(9) 2.525(15) 3.368(3) 167(4) 2

####################################################################### 
# 
# 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_ac4_2014_sq
_database_code_depnum_ccdc_archive 'CCDC 1535022'
_audit_update_record             
;
2017-07-16 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;

_audit_creation_date             2017-07-02T18:19:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C108 H153 Ag3 O9 S3 Si3'
_chemical_formula_moiety         'C108 H153 Ag3 O9 S3 Si3'
_chemical_formula_weight         2099.35

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.8298(4)
_cell_length_b                   19.7016(5)
_cell_length_c                   19.9173(5)
_cell_angle_alpha                118.104(3)
_cell_angle_beta                 106.970(2)
_cell_angle_gamma                97.025(2)
_cell_volume                     5616.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    23808
_cell_measurement_theta_min      2.3268
_cell_measurement_theta_max      28.824

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.657
_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_absorpt_correction_T_min  0.8947
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 8.1883
_diffrn_orient_matrix_ub_11      -0.020115
_diffrn_orient_matrix_ub_12      0.0273105
_diffrn_orient_matrix_ub_13      0.0197589
_diffrn_orient_matrix_ub_21      -0.0191435
_diffrn_orient_matrix_ub_22      -0.0281176
_diffrn_orient_matrix_ub_23      0.0072994
_diffrn_orient_matrix_ub_31      0.0337653
_diffrn_orient_matrix_ub_32      0.0174315
_diffrn_orient_matrix_ub_33      0.0386679
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_number            39330
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.331
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             20888
_reflns_number_gt                17180
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_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_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_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)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0560P)²+1.5573P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         20888
_refine_ls_number_parameters     1172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1056
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.806
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.092

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Ag Ag -0.8971 1.1015 '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_
_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 0.41685(18) 0.57577(17) 0.09636(18) 0.0209(6) Uani 1 1 d . . . . .
C2 C 0.49044(19) 0.62308(18) 0.10767(19) 0.0244(7) Uani 1 1 d . . . . .
C3 C 0.4846(2) 0.65485(19) 0.0574(2) 0.0297(7) Uani 1 1 d . . . . .
H3 H 0.5335 0.6846 0.0613 0.036 Uiso 1 1 calc R U . . .
C4 C 0.4091(2) 0.6440(2) 0.0020(2) 0.0309(8) Uani 1 1 d . . . . .
H4 H 0.4065 0.6678 -0.0302 0.037 Uiso 1 1 calc R U . . .
C5 C 0.3377(2) 0.59870(19) -0.00647(19) 0.0287(7) Uani 1 1 d . . . . .
H5 H 0.2861 0.5925 -0.0439 0.034 Uiso 1 1 calc R U . . .
C6 C 0.33948(18) 0.56186(17) 0.03847(18) 0.0216(6) Uani 1 1 d . . . . .
C7 C 0.57217(18) 0.63579(19) 0.1688(2) 0.0272(7) Uani 1 1 d . . . . .
H7 H 0.5655 0.6481 0.2211 0.033 Uiso 1 1 calc R U . . .
C8 C 0.5959(2) 0.5572(2) 0.1357(2) 0.0367(8) Uani 1 1 d . . . . .
H8A H 0.5543 0.5141 0.1285 0.055 Uiso 1 1 calc R U . . .
H8B H 0.6498 0.5661 0.1753 0.055 Uiso 1 1 calc R U . . .
H8C H 0.5988 0.5413 0.0821 0.055 Uiso 1 1 calc R U . . .
C9 C 0.6426(2) 0.7058(2) 0.1912(2) 0.0356(8) Uani 1 1 d . . . . .
H9A H 0.6537 0.6935 0.142 0.053 Uiso 1 1 calc R U . . .
H9B H 0.6923 0.7133 0.2349 0.053 Uiso 1 1 calc R U . . .
H9C H 0.6269 0.7555 0.2112 0.053 Uiso 1 1 calc R U . . .
C10 C 0.26242(18) 0.50176(18) 0.02052(19) 0.0251(7) Uani 1 1 d . . . . .
H10 H 0.2632 0.5107 0.0745 0.03 Uiso 1 1 calc R U . . .
C11 C 0.2652(2) 0.41560(19) -0.0319(2) 0.0312(8) Uani 1 1 d . . . . .
H11A H 0.2175 0.3766 -0.0413 0.047 Uiso 1 1 calc R U . . .
H11B H 0.3161 0.4096 -0.0025 0.047 Uiso 1 1 calc R U . . .
H11C H 0.2638 0.4056 -0.0854 0.047 Uiso 1 1 calc R U . . .
C12 C 0.18198(19) 0.5103(2) -0.0247(2) 0.0319(8) Uani 1 1 d . . . . .
H12A H 0.1783 0.4977 -0.0796 0.048 Uiso 1 1 calc R U . . .
H12B H 0.181 0.5659 0.0077 0.048 Uiso 1 1 calc R U . . .
H12C H 0.1351 0.4728 -0.031 0.048 Uiso 1 1 calc R U . . .
C13 C 0.57947(18) 0.5884(2) 0.35448(19) 0.0247(7) Uani 1 1 d . . . . .
C14 C 0.5934(2) 0.5188(2) 0.3523(2) 0.0298(7) Uani 1 1 d . . . . .
C15 C 0.6527(2) 0.5297(2) 0.4233(2) 0.0354(8) Uani 1 1 d . . . . .
H15 H 0.6627 0.4837 0.4238 0.043 Uiso 1 1 calc R U . . .
C16 C 0.6969(2) 0.6056(2) 0.4925(2) 0.0365(9) Uani 1 1 d . . . . .
H16 H 0.7367 0.6114 0.5402 0.044 Uiso 1 1 calc R U . . .
C17 C 0.6837(2) 0.6731(2) 0.4927(2) 0.0338(8) Uani 1 1 d . . . . .
H17 H 0.7149 0.7251 0.5408 0.041 Uiso 1 1 calc R U . . .
C18 C 0.62525(19) 0.6667(2) 0.4236(2) 0.0286(7) Uani 1 1 d . . . . .
C19 C 0.5508(2) 0.4355(2) 0.2737(2) 0.0322(8) Uani 1 1 d . . . . .
H19 H 0.4974 0.4365 0.2402 0.039 Uiso 1 1 calc R U . . .
C20 C 0.6029(3) 0.4175(2) 0.2227(2) 0.0451(10) Uani 1 1 d . . . . .
H20A H 0.6133 0.4602 0.2114 0.068 Uiso 1 1 calc R U . . .
H20B H 0.5735 0.3654 0.1701 0.068 Uiso 1 1 calc R U . . .
H20C H 0.6555 0.4152 0.2537 0.068 Uiso 1 1 calc R U . . .
C21 C 0.5314(2) 0.3678(2) 0.2896(2) 0.0428(9) Uani 1 1 d . . . . .
H21A H 0.5829 0.3601 0.3153 0.064 Uiso 1 1 calc R U . . .
H21B H 0.4965 0.3175 0.2369 0.064 Uiso 1 1 calc R U . . .
H21C H 0.5024 0.3825 0.3269 0.064 Uiso 1 1 calc R U . . .
C22 C 0.6158(2) 0.7428(2) 0.4251(2) 0.0315(8) Uani 1 1 d . . . . .
H22 H 0.5772 0.7261 0.3683 0.038 Uiso 1 1 calc R U . . .
C23 C 0.6984(2) 0.7983(2) 0.4455(2) 0.0413(9) Uani 1 1 d . . . . .
H23A H 0.6895 0.845 0.4423 0.062 Uiso 1 1 calc R U . . .
H23B H 0.7215 0.7683 0.4056 0.062 Uiso 1 1 calc R U . . .
H23C H 0.7369 0.8171 0.5017 0.062 Uiso 1 1 calc R U . . .
C24 C 0.5776(2) 0.7885(2) 0.4864(2) 0.0408(9) Uani 1 1 d . . . . .
H24A H 0.6125 0.8027 0.5422 0.061 Uiso 1 1 calc R U . . .
H24B H 0.5225 0.754 0.469 0.061 Uiso 1 1 calc R U . . .
H24C H 0.5733 0.838 0.4873 0.061 Uiso 1 1 calc R U . . .
C25 C 0.35353(18) 0.45988(19) 0.2602(2) 0.0248(7) Uani 1 1 d . . . . .
C26 C 0.3171(2) 0.3773(2) 0.1994(2) 0.0322(8) Uani 1 1 d . . . . .
C27 C 0.3061(2) 0.3246(2) 0.2259(3) 0.0431(9) Uani 1 1 d . . . . .
H27 H 0.2819 0.2683 0.1858 0.052 Uiso 1 1 calc R U . . .
C28 C 0.3293(2) 0.3515(2) 0.3084(3) 0.0440(10) Uani 1 1 d . . . . .
H28 H 0.3199 0.3142 0.3248 0.053 Uiso 1 1 calc R U . . .
C29 C 0.3663(2) 0.4334(2) 0.3677(2) 0.0371(9) Uani 1 1 d . . . . .
H29 H 0.3832 0.4518 0.4249 0.045 Uiso 1 1 calc R U . . .
C30 C 0.37917(19) 0.48913(19) 0.3446(2) 0.0264(7) Uani 1 1 d . . . . .
C31 C 0.2917(2) 0.3462(2) 0.1082(2) 0.0360(8) Uani 1 1 d . . . . .
H31 H 0.2952 0.3943 0.1027 0.043 Uiso 1 1 calc R U . . .
C32 C 0.3497(3) 0.3041(3) 0.0735(3) 0.0551(11) Uani 1 1 d . . . . .
H32A H 0.4054 0.3424 0.1031 0.083 Uiso 1 1 calc R U . . .
H32B H 0.3306 0.2845 0.0143 0.083 Uiso 1 1 calc R U . . .
H32C H 0.3503 0.2583 0.0807 0.083 Uiso 1 1 calc R U . . .
C33 C 0.2028(2) 0.2910(2) 0.0561(3) 0.0560(12) Uani 1 1 d . . . . .
H33A H 0.197 0.243 0.06 0.084 Uiso 1 1 calc R U . . .
H33B H 0.1884 0.2744 -0.0019 0.084 Uiso 1 1 calc R U . . .
H33C H 0.1659 0.3201 0.0769 0.084 Uiso 1 1 calc R U . . .
C34 C 0.41383(18) 0.57950(19) 0.40788(19) 0.0253(7) Uani 1 1 d . . . . .
H34 H 0.4444 0.6048 0.3863 0.03 Uiso 1 1 calc R U . . .
C35 C 0.4734(2) 0.6018(2) 0.4932(2) 0.0396(9) Uani 1 1 d . . . . .
H35A H 0.4437 0.5814 0.5176 0.059 Uiso 1 1 calc R U . . .
H35B H 0.497 0.6608 0.5294 0.059 Uiso 1 1 calc R U . . .
H35C H 0.5178 0.5776 0.4872 0.059 Uiso 1 1 calc R U . . .
C36 C 0.3418(2) 0.6142(2) 0.4156(2) 0.0302(7) Uani 1 1 d . . . . .
H36A H 0.3016 0.5956 0.3602 0.045 Uiso 1 1 calc R U . . .
H36B H 0.3628 0.6734 0.4484 0.045 Uiso 1 1 calc R U . . .
H36C H 0.3153 0.5957 0.4433 0.045 Uiso 1 1 calc R U . . .
C37 C 0.18566(17) 0.63304(17) 0.47625(18) 0.0198(6) Uani 1 1 d . . . . .
C38 C 0.23733(17) 0.68934(17) 0.55942(18) 0.0208(6) Uani 1 1 d . . . . .
C39 C 0.24348(19) 0.66494(19) 0.61536(19) 0.0262(7) Uani 1 1 d . . . . .
H39 H 0.2779 0.7023 0.6723 0.031 Uiso 1 1 calc R U . . .
C40 C 0.20093(19) 0.58778(19) 0.59065(19) 0.0271(7) Uani 1 1 d . . . . .
H40 H 0.2056 0.5728 0.6302 0.033 Uiso 1 1 calc R U . . .
C41 C 0.15170(19) 0.53298(19) 0.50761(19) 0.0266(7) Uani 1 1 d . . . . .
H41 H 0.1234 0.4797 0.4903 0.032 Uiso 1 1 calc R U . . .
C42 C 0.14275(17) 0.55388(17) 0.44911(18) 0.0213(6) Uani 1 1 d . . . . .
C43 C 0.28890(18) 0.77371(17) 0.59141(18) 0.0240(7) Uani 1 1 d . . . . .
H43 H 0.2792 0.7804 0.5431 0.029 Uiso 1 1 calc R U . . .
C44 C 0.38104(18) 0.78730(19) 0.6320(2) 0.0308(8) Uani 1 1 d . . . . .
H44A H 0.3928 0.7867 0.6829 0.046 Uiso 1 1 calc R U . . .
H44B H 0.4124 0.8397 0.6456 0.046 Uiso 1 1 calc R U . . .
H44C H 0.3969 0.7442 0.5936 0.046 Uiso 1 1 calc R U . . .
C45 C 0.2616(2) 0.83793(19) 0.6534(2) 0.0320(8) Uani 1 1 d . . . . .
H45A H 0.2024 0.8282 0.627 0.048 Uiso 1 1 calc R U . . .
H45B H 0.292 0.892 0.6698 0.048 Uiso 1 1 calc R U . . .
H45C H 0.2733 0.8343 0.7027 0.048 Uiso 1 1 calc R U . . .
C46 C 0.09061(19) 0.49223(18) 0.35781(19) 0.0258(7) Uani 1 1 d . . . . .
H46 H 0.0785 0.5222 0.3291 0.031 Uiso 1 1 calc R U . . .
C47 C 0.0084(2) 0.4424(2) 0.3437(2) 0.0468(10) Uani 1 1 d . . . . .
H47A H 0.0183 0.4059 0.3634 0.07 Uiso 1 1 calc R U . . .
H47B H -0.0271 0.4107 0.2843 0.07 Uiso 1 1 calc R U . . .
H47C H -0.0185 0.4788 0.3743 0.07 Uiso 1 1 calc R U . . .
C48 C 0.1388(2) 0.4369(2) 0.3197(2) 0.0520(11) Uani 1 1 d . . . . .
H48A H 0.1888 0.4693 0.3246 0.078 Uiso 1 1 calc R U . . .
H48B H 0.1045 0.3968 0.2609 0.078 Uiso 1 1 calc R U . . .
H48C H 0.1542 0.4091 0.349 0.078 Uiso 1 1 calc R U . . .
C49 C 0.05229(18) 0.79773(17) 0.49259(18) 0.0204(6) Uani 1 1 d . . . . .
C50 C 0.07147(18) 0.88130(18) 0.52864(18) 0.0235(7) Uani 1 1 d . . . . .
C51 C 0.0110(2) 0.9156(2) 0.5476(2) 0.0319(8) Uani 1 1 d . . . . .
H51 H 0.0213 0.9721 0.5709 0.038 Uiso 1 1 calc R U . . .
C52 C -0.0629(2) 0.8702(2) 0.5335(2) 0.0362(8) Uani 1 1 d . . . . .
H52 H -0.1033 0.8952 0.5464 0.043 Uiso 1 1 calc R U . . .
C53 C -0.07883(19) 0.78801(19) 0.5006(2) 0.0299(7) Uani 1 1 d . . . . .
H53 H -0.1297 0.7572 0.4923 0.036 Uiso 1 1 calc R U . . .
C54 C -0.02131(18) 0.74978(18) 0.47935(18) 0.0232(7) Uani 1 1 d . . . . .
C55 C 0.15364(19) 0.93410(18) 0.54771(19) 0.0273(7) Uani 1 1 d . . . . .
H55 H 0.1904 0.8994 0.5359 0.033 Uiso 1 1 calc R U . . .
C56 C 0.1956(2) 1.0026(2) 0.6389(2) 0.0367(8) Uani 1 1 d . . . . .
H56A H 0.2512 1.0311 0.6505 0.055 Uiso 1 1 calc R U . . .
H56B H 0.1991 0.9801 0.674 0.055 Uiso 1 1 calc R U . . .
H56C H 0.1634 1.0405 0.6509 0.055 Uiso 1 1 calc R U . . .
C57 C 0.1434(2) 0.9679(2) 0.4918(2) 0.0376(8) Uani 1 1 d . . . . .
H57A H 0.1231 0.9233 0.4338 0.056 Uiso 1 1 calc R U . . .
H57B H 0.1968 1.0037 0.5071 0.056 Uiso 1 1 calc R U . . .
H57C H 0.1039 0.9985 0.4987 0.056 Uiso 1 1 calc R U . . .
C58 C -0.03522(19) 0.66112(18) 0.4510(2) 0.0265(7) Uani 1 1 d . . . . .
H58 H -0.0078 0.6383 0.4117 0.032 Uiso 1 1 calc R U . . .
C59 C -0.1265(2) 0.6093(2) 0.4053(2) 0.0374(9) Uani 1 1 d . . . . .
H59A H -0.1302 0.5521 0.3818 0.056 Uiso 1 1 calc R U . . .
H59B H -0.1541 0.6175 0.3606 0.056 Uiso 1 1 calc R U . . .
H59C H -0.1533 0.6254 0.4445 0.056 Uiso 1 1 calc R U . . .
C60 C 0.0072(2) 0.6549(2) 0.5260(2) 0.0335(8) Uani 1 1 d . . . . .
H60A H 0.0656 0.6864 0.5532 0.05 Uiso 1 1 calc R U . . .
H60B H 0.002 0.5982 0.5073 0.05 Uiso 1 1 calc R U . . .
H60C H -0.019 0.6763 0.5653 0.05 Uiso 1 1 calc R U . . .
C61 C 0.03370(18) 0.65272(18) 0.23643(18) 0.0223(7) Uani 1 1 d . . . . .
C62 C 0.05866(18) 0.59743(18) 0.17813(18) 0.0231(7) Uani 1 1 d . . . . .
C63 C 0.04905(19) 0.60108(19) 0.10795(19) 0.0278(7) Uani 1 1 d . . . . .
H63 H 0.0667 0.5655 0.0678 0.033 Uiso 1 1 calc R U . . .
C64 C 0.01431(19) 0.6554(2) 0.0956(2) 0.0303(8) Uani 1 1 d . . . . .
H64 H 0.0097 0.6581 0.0482 0.036 Uiso 1 1 calc R U . . .
C65 C -0.0138(2) 0.7059(2) 0.1525(2) 0.0304(8) Uani 1 1 d . . . . .
H65 H -0.0398 0.7414 0.1423 0.036 Uiso 1 1 calc R U . . .
C66 C -0.00486(18) 0.70600(18) 0.22433(18) 0.0239(7) Uani 1 1 d . . . . .
C67 C 0.08988(19) 0.53395(18) 0.18946(19) 0.0263(7) Uani 1 1 d . . . . .
H67 H 0.1168 0.5565 0.2504 0.032 Uiso 1 1 calc R U . . .
C68 C 0.0151(2) 0.46035(19) 0.1518(2) 0.0334(8) Uani 1 1 d . . . . .
H68A H -0.0217 0.4765 0.1805 0.05 Uiso 1 1 calc R U . . .
H68B H 0.0339 0.4182 0.1581 0.05 Uiso 1 1 calc R U . . .
H68C H -0.0145 0.4394 0.0927 0.05 Uiso 1 1 calc R U . . .
C69 C 0.1525(2) 0.5088(2) 0.1521(2) 0.0357(8) Uani 1 1 d . . . . .
H69A H 0.1257 0.481 0.0915 0.054 Uiso 1 1 calc R U . . .
H69B H 0.1743 0.4722 0.1669 0.054 Uiso 1 1 calc R U . . .
H69C H 0.1978 0.5569 0.1737 0.054 Uiso 1 1 calc R U . . .
C70 C -0.0378(2) 0.75807(19) 0.2860(2) 0.0301(8) Uani 1 1 d . . . . .
H70 H 0.0053 0.7814 0.3429 0.036 Uiso 1 1 calc R U . . .
C71 C -0.0566(2) 0.8291(2) 0.2790(2) 0.0448(10) Uani 1 1 d . . . . .
H71A H -0.0072 0.8622 0.284 0.067 Uiso 1 1 calc R U . . .
H71B H -0.0735 0.8622 0.3236 0.067 Uiso 1 1 calc R U . . .
H71C H -0.1012 0.8082 0.2251 0.067 Uiso 1 1 calc R U . . .
C72 C -0.1148(2) 0.7057(2) 0.2782(2) 0.0370(8) Uani 1 1 d . . . . .
H72A H -0.159 0.6834 0.2236 0.056 Uiso 1 1 calc R U . . .
H72B H -0.1328 0.7389 0.3217 0.056 Uiso 1 1 calc R U . . .
H72C H -0.1019 0.6615 0.2842 0.056 Uiso 1 1 calc R U . . .
C73 C 0.35406(19) 0.92800(17) 0.28367(18) 0.0237(7) Uani 1 1 d . . . . .
C74 C 0.29444(19) 0.94702(18) 0.31601(19) 0.0246(7) Uani 1 1 d . . . . .
C75 C 0.3061(2) 0.95179(18) 0.39071(19) 0.0273(7) Uani 1 1 d . . . . .
H75 H 0.2666 0.9645 0.4143 0.033 Uiso 1 1 calc R U . . .
C76 C 0.3748(2) 0.93812(18) 0.43079(19) 0.0285(7) Uani 1 1 d . . . . .
H76 H 0.3811 0.9397 0.4806 0.034 Uiso 1 1 calc R U . . .
C77 C 0.4338(2) 0.92232(19) 0.39914(19) 0.0278(7) Uani 1 1 d . . . . .
H77 H 0.4807 0.9137 0.4278 0.033 Uiso 1 1 calc R U . . .
C78 C 0.42652(19) 0.91868(17) 0.32587(18) 0.0226(7) Uani 1 1 d . . . . .
C79 C 0.2224(2) 0.96703(19) 0.2735(2) 0.0280(7) Uani 1 1 d . . . . .
H79 H 0.203 0.9285 0.2123 0.034 Uiso 1 1 calc R U . . .
C80 C 0.2512(2) 1.0524(2) 0.2914(2) 0.0415(9) Uani 1 1 d . . . . .
H80A H 0.2662 1.092 0.3504 0.062 Uiso 1 1 calc R U . . .
H80B H 0.2066 1.0617 0.2575 0.062 Uiso 1 1 calc R U . . .
H80C H 0.2993 1.0583 0.2779 0.062 Uiso 1 1 calc R U . . .
C81 C 0.1488(2) 0.9572(2) 0.2967(2) 0.0391(9) Uani 1 1 d . . . . .
H81A H 0.1311 0.9022 0.2849 0.059 Uiso 1 1 calc R U . . .
H81B H 0.1032 0.9666 0.264 0.059 Uiso 1 1 calc R U . . .
H81C H 0.165 0.9964 0.3559 0.059 Uiso 1 1 calc R U . . .
C82 C 0.49587(19) 0.91352(18) 0.29579(19) 0.0251(7) Uani 1 1 d . . . . .
H82 H 0.4712 0.8767 0.234 0.03 Uiso 1 1 calc R U . . .
C83 C 0.5377(2) 0.99828(19) 0.3179(2) 0.0308(8) Uani 1 1 d . . . . .
H83A H 0.4974 1.0165 0.2906 0.046 Uiso 1 1 calc R U . . .
H83B H 0.5828 0.9966 0.2989 0.046 Uiso 1 1 calc R U . . .
H83C H 0.5598 1.0359 0.3781 0.046 Uiso 1 1 calc R U . . .
C84 C 0.5605(2) 0.8818(2) 0.3318(2) 0.0324(8) Uani 1 1 d . . . . .
H84A H 0.5895 0.9202 0.3919 0.049 Uiso 1 1 calc R U . . .
H84B H 0.6001 0.8757 0.3057 0.049 Uiso 1 1 calc R U . . .
H84C H 0.5331 0.8292 0.3209 0.049 Uiso 1 1 calc R U . . .
C85 C 0.1962(2) 0.93330(19) 0.0730(2) 0.0285(7) Uani 1 1 d . . . . .
C86 C 0.2464(2) 1.0096(2) 0.0992(2) 0.0347(8) Uani 1 1 d . . . . .
C87 C 0.2078(3) 1.0687(2) 0.1102(3) 0.0508(11) Uani 1 1 d . . . . .
H87 H 0.2389 1.121 0.1273 0.061 Uiso 1 1 calc R U . . .
C88 C 0.1260(3) 1.0539(2) 0.0969(3) 0.0533(11) Uani 1 1 d . . . . .
H88 H 0.1021 1.0965 0.1078 0.064 Uiso 1 1 calc R U . . .
C89 C 0.0785(2) 0.9781(2) 0.0680(2) 0.0435(9) Uani 1 1 d . . . . .
H89 H 0.0213 0.968 0.0567 0.052 Uiso 1 1 calc R U . . .
C90 C 0.1132(2) 0.9154(2) 0.0551(2) 0.0341(8) Uani 1 1 d . . . . .
C91 C 0.3340(2) 1.0234(2) 0.1064(2) 0.0413(9) Uani 1 1 d . . . . .
H91 H 0.356 0.9848 0.1195 0.05 Uiso 1 1 calc R U . . .
C92 C 0.3349(3) 1.0031(3) 0.0223(3) 0.0529(11) Uani 1 1 d . . . . .
H92A H 0.299 0.9479 -0.0208 0.079 Uiso 1 1 calc R U . . .
H92B H 0.3913 1.0075 0.0253 0.079 Uiso 1 1 calc R U . . .
H92C H 0.3151 1.0411 0.0086 0.079 Uiso 1 1 calc R U . . .
C93 C 0.3913(3) 1.1091(3) 0.1748(3) 0.0730(15) Uani 1 1 d . . . . .
H93A H 0.3756 1.1475 0.1596 0.11 Uiso 1 1 calc R U . . .
H93B H 0.4483 1.1115 0.1813 0.11 Uiso 1 1 calc R U . . .
H93C H 0.3864 1.1232 0.2272 0.11 Uiso 1 1 calc R U . . .
C94 C 0.0575(2) 0.8294(2) 0.0166(2) 0.0409(9) Uani 1 1 d . . . . .
H94 H 0.0931 0.7931 0.0104 0.049 Uiso 1 1 calc R U . . .
C95 C -0.0073(2) 0.7976(2) -0.0691(2) 0.0443(9) Uani 1 1 d . . . . .
H95A H -0.0336 0.7394 -0.0968 0.066 Uiso 1 1 calc R U . . .
H95B H 0.0189 0.8073 -0.1021 0.066 Uiso 1 1 calc R U . . .
H95C H -0.049 0.8256 -0.0639 0.066 Uiso 1 1 calc R U . . .
C96 C 0.0171(2) 0.8255(2) 0.0720(2) 0.0498(10) Uani 1 1 d . . . . .
H96A H -0.0104 0.8673 0.087 0.075 Uiso 1 1 calc R U . . .
H96B H 0.0591 0.8346 0.1225 0.075 Uiso 1 1 calc R U . . .
H96C H -0.0235 0.7721 0.0426 0.075 Uiso 1 1 calc R U . . .
C97 C 0.36356(19) 0.81201(18) 0.00316(19) 0.0251(7) Uani 1 1 d . . . . .
C98 C 0.4399(2) 0.86075(19) 0.0217(2) 0.0299(8) Uani 1 1 d . . . . .
C99 C 0.4549(2) 0.8592(2) -0.0434(2) 0.0412(9) Uani 1 1 d . . . . .
H99 H 0.5067 0.891 -0.0324 0.049 Uiso 1 1 calc R U . . .
C100 C 0.3965(2) 0.8124(2) -0.1240(2) 0.0455(10) Uani 1 1 d . . . . .
H100 H 0.4078 0.8128 -0.1676 0.055 Uiso 1 1 calc R U . . .
C101 C 0.3223(2) 0.7657(2) -0.1405(2) 0.0366(9) Uani 1 1 d . . . . .
H101 H 0.2822 0.7341 -0.196 0.044 Uiso 1 1 calc R U . . .
C102 C 0.30366(19) 0.76320(18) -0.07802(19) 0.0255(7) Uani 1 1 d . . . . .
C103 C 0.5054(2) 0.91217(19) 0.1096(2) 0.0319(8) Uani 1 1 d . . . . .
H103 H 0.4763 0.9268 0.1482 0.038 Uiso 1 1 calc R U . . .
C104 C 0.5582(2) 0.9905(2) 0.1283(2) 0.0503(11) Uani 1 1 d . . . . .
H10A H 0.5932 0.9783 0.0969 0.075 Uiso 1 1 calc R U . . .
H10B H 0.593 1.0246 0.1879 0.075 Uiso 1 1 calc R U . . .
H10C H 0.5226 1.019 0.1123 0.075 Uiso 1 1 calc R U . . .
C105 C 0.5591(2) 0.8633(2) 0.1275(2) 0.0460(10) Uani 1 1 d . . . . .
H10D H 0.5249 0.8167 0.1223 0.069 Uiso 1 1 calc R U . . .
H10E H 0.6018 0.8974 0.184 0.069 Uiso 1 1 calc R U . . .
H10F H 0.5851 0.8443 0.0877 0.069 Uiso 1 1 calc R U . . .
C106 C 0.22085(19) 0.70699(19) -0.10271(19) 0.0306(8) Uani 1 1 d . . . . .
H106 H 0.2197 0.7077 -0.0525 0.037 Uiso 1 1 calc R U . . .
C107 C 0.1497(2) 0.7358(2) -0.1339(2) 0.0414(9) Uani 1 1 d . . . . .
H10G H 0.1597 0.7927 -0.0926 0.062 Uiso 1 1 calc R U . . .
H10H H 0.0977 0.7029 -0.1427 0.062 Uiso 1 1 calc R U . . .
H10I H 0.1462 0.7303 -0.1864 0.062 Uiso 1 1 calc R U . . .
C108 C 0.2075(2) 0.61990(19) -0.1697(2) 0.0327(8) Uani 1 1 d . . . . .
H10J H 0.2009 0.6167 -0.2219 0.049 Uiso 1 1 calc R U . . .
H10K H 0.1579 0.5841 -0.178 0.049 Uiso 1 1 calc R U . . .
H10L H 0.2553 0.6031 -0.1523 0.049 Uiso 1 1 calc R U . . .
O1 O 0.41888(12) 0.53890(12) 0.14082(12) 0.0220(5) Uani 1 1 d . . . . .
O2 O 0.52211(12) 0.57869(12) 0.28399(12) 0.0233(5) Uani 1 1 d . . . . .
O3 O 0.35914(12) 0.51368(12) 0.23426(12) 0.0226(5) Uani 1 1 d . . . . .
O4 O 0.17975(12) 0.65235(11) 0.41644(12) 0.0190(4) Uani 1 1 d . . . . .
O5 O 0.11157(12) 0.76099(12) 0.47332(12) 0.0207(4) Uani 1 1 d . . . . .
O6 O 0.04829(12) 0.65490(12) 0.31010(12) 0.0206(4) Uani 1 1 d . . . . .
O7 O 0.34332(12) 0.92088(12) 0.20846(12) 0.0234(5) Uani 1 1 d . . . . .
O8 O 0.23197(13) 0.87153(12) 0.05997(13) 0.0256(5) Uani 1 1 d . . . . .
O9 O 0.35006(12) 0.81022(12) 0.06796(12) 0.0223(5) Uani 1 1 d . . . . .
Si1 Si 0.42972(5) 0.57577(5) 0.23666(5) 0.01888(18) Uani 1 1 d . . . . .
Si2 Si 0.13395(5) 0.71014(5) 0.39404(5) 0.01778(17) Uani 1 1 d . . . . .
Si3 Si 0.28888(5) 0.84216(5) 0.11433(5) 0.01959(18) Uani 1 1 d . . . . .
S1 S 0.41525(4) 0.69179(4) 0.28485(5) 0.02187(16) Uani 1 1 d . . . . .
S2 S 0.21377(5) 0.78539(4) 0.37990(5) 0.02149(16) Uani 1 1 d . . . . .
S3 S 0.21903(4) 0.74768(4) 0.11404(5) 0.02110(16) Uani 1 1 d . . . . .
Ag1 Ag 0.32529(2) 0.70472(2) 0.17697(2) 0.02485(7) Uani 1 1 d . . . . .
Ag2 Ag 0.30642(2) 0.71475(2) 0.33269(2) 0.02478(7) Uani 1 1 d . . . . .
Ag3 Ag 0.20243(2) 0.77340(2) 0.24421(2) 0.02636(7) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.381(3) . ?
C1 C2 1.404(4) . ?
C1 C6 1.410(4) . ?
C2 C3 1.397(4) . ?
C2 C7 1.502(4) . ?
C3 C4 1.384(5) . ?
C3 H3 0.95 . ?
C4 C5 1.380(5) . ?
C4 H4 0.95 . ?
C5 C6 1.389(4) . ?
C5 H5 0.95 . ?
C6 C10 1.528(4) . ?
C7 C9 1.532(4) . ?
C7 C8 1.541(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 1.531(4) . ?
C10 C11 1.535(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 1.383(3) . ?
C13 C18 1.406(4) . ?
C13 C14 1.407(5) . ?
C14 C15 1.395(4) . ?
C14 C19 1.517(5) . ?
C15 C16 1.376(5) . ?
C15 H15 0.95 . ?
C16 C17 1.378(5) . ?
C16 H16 0.95 . ?
C17 C18 1.402(4) . ?
C17 H17 0.95 . ?
C18 C22 1.515(5) . ?
C19 C20 1.521(5) . ?
C19 C21 1.532(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 C23 1.539(5) . ?
C22 C24 1.540(5) . ?
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 1.387(4) . ?
C25 C30 1.393(4) . ?
C25 C26 1.400(4) . ?
C26 C27 1.386(5) . ?
C26 C31 1.512(5) . ?
C27 C28 1.372(5) . ?
C27 H27 0.95 . ?
C28 C29 1.386(5) . ?
C28 H28 0.95 . ?
C29 C30 1.395(5) . ?
C29 H29 0.95 . ?
C30 C34 1.517(4) . ?
C31 C32 1.523(5) . ?
C31 C33 1.525(5) . ?
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 C35 1.528(4) . ?
C34 C36 1.539(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 O4 1.392(3) . ?
C37 C38 1.397(4) . ?
C37 C42 1.408(4) . ?
C38 C39 1.390(4) . ?
C38 C43 1.517(4) . ?
C39 C40 1.387(4) . ?
C39 H39 0.95 . ?
C40 C41 1.382(4) . ?
C40 H40 0.95 . ?
C41 C42 1.383(4) . ?
C41 H41 0.95 . ?
C42 C46 1.517(4) . ?
C43 C44 1.529(4) . ?
C43 C45 1.546(4) . ?
C43 H43 1 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 C48 1.528(5) . ?
C46 C47 1.529(4) . ?
C46 H46 1 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 C54 1.394(4) . ?
C49 C50 1.396(4) . ?
C49 O5 1.397(3) . ?
C50 C51 1.391(4) . ?
C50 C55 1.518(4) . ?
C51 C52 1.371(5) . ?
C51 H51 0.95 . ?
C52 C53 1.382(5) . ?
C52 H52 0.95 . ?
C53 C54 1.393(4) . ?
C53 H53 0.95 . ?
C54 C58 1.521(4) . ?
C55 C57 1.525(5) . ?
C55 C56 1.527(4) . ?
C55 H55 1 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C58 C60 1.534(4) . ?
C58 C59 1.541(4) . ?
C58 H58 1 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 O6 1.392(4) . ?
C61 C66 1.397(4) . ?
C61 C62 1.401(4) . ?
C62 C63 1.395(4) . ?
C62 C67 1.513(4) . ?
C63 C64 1.382(5) . ?
C63 H63 0.95 . ?
C64 C65 1.385(5) . ?
C64 H64 0.95 . ?
C65 C66 1.391(4) . ?
C65 H65 0.95 . ?
C66 C70 1.513(4) . ?
C67 C69 1.524(4) . ?
C67 C68 1.537(4) . ?
C67 H67 1 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 C72 1.533(5) . ?
C70 C71 1.536(5) . ?
C70 H70 1 . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 O7 1.389(4) . ?
C73 C74 1.398(4) . ?
C73 C78 1.407(4) . ?
C74 C75 1.396(4) . ?
C74 C79 1.525(4) . ?
C75 C76 1.387(5) . ?
C75 H75 0.95 . ?
C76 C77 1.373(5) . ?
C76 H76 0.95 . ?
C77 C78 1.393(4) . ?
C77 H77 0.95 . ?
C78 C82 1.518(4) . ?
C79 C80 1.529(5) . ?
C79 C81 1.533(5) . ?
C79 H79 1 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C81 H81A 0.98 . ?
C81 H81B 0.98 . ?
C81 H81C 0.98 . ?
C82 C84 1.532(4) . ?
C82 C83 1.533(4) . ?
C82 H82 1 . ?
C83 H83A 0.98 . ?
C83 H83B 0.98 . ?
C83 H83C 0.98 . ?
C84 H84A 0.98 . ?
C84 H84B 0.98 . ?
C84 H84C 0.98 . ?
C85 C90 1.374(5) . ?
C85 O8 1.395(4) . ?
C85 C86 1.412(4) . ?
C86 C87 1.387(5) . ?
C86 C91 1.504(5) . ?
C87 C88 1.372(6) . ?
C87 H87 0.95 . ?
C88 C89 1.369(5) . ?
C88 H88 0.95 . ?
C89 C90 1.398(5) . ?
C89 H89 0.95 . ?
C90 C94 1.539(5) . ?
C91 C93 1.533(5) . ?
C91 C92 1.534(5) . ?
C91 H91 1 . ?
C92 H92A 0.98 . ?
C92 H92B 0.98 . ?
C92 H92C 0.98 . ?
C93 H93A 0.98 . ?
C93 H93B 0.98 . ?
C93 H93C 0.98 . ?
C94 C96 1.506(5) . ?
C94 C95 1.520(5) . ?
C94 H94 1 . ?
C95 H95A 0.98 . ?
C95 H95B 0.98 . ?
C95 H95C 0.98 . ?
C96 H96A 0.98 . ?
C96 H96B 0.98 . ?
C96 H96C 0.98 . ?
C97 O9 1.395(4) . ?
C97 C102 1.398(4) . ?
C97 C98 1.401(4) . ?
C98 C99 1.387(5) . ?
C98 C103 1.517(4) . ?
C99 C100 1.380(5) . ?
C99 H99 0.95 . ?
C100 C101 1.367(5) . ?
C100 H100 0.95 . ?
C101 C102 1.399(5) . ?
C101 H101 0.95 . ?
C102 C106 1.520(4) . ?
C103 C104 1.518(4) . ?
C103 C105 1.524(5) . ?
C103 H103 1 . ?
C104 H10A 0.98 . ?
C104 H10B 0.98 . ?
C104 H10C 0.98 . ?
C105 H10D 0.98 . ?
C105 H10E 0.98 . ?
C105 H10F 0.98 . ?
C106 C108 1.530(4) . ?
C106 C107 1.539(5) . ?
C106 H106 1 . ?
C107 H10G 0.98 . ?
C107 H10H 0.98 . ?
C107 H10I 0.98 . ?
C108 H10J 0.98 . ?
C108 H10K 0.98 . ?
C108 H10L 0.98 . ?
O1 Si1 1.629(2) . ?
O2 Si1 1.620(2) . ?
O3 Si1 1.617(2) . ?
O4 Si2 1.630(2) . ?
O5 Si2 1.622(2) . ?
O6 Si2 1.643(2) . ?
O7 Si3 1.641(2) . ?
O8 Si3 1.621(2) . ?
O9 Si3 1.627(2) . ?
Si1 S1 2.1057(11) . ?
Si2 S2 2.1011(11) . ?
Si3 S3 2.1058(11) . ?
S1 Ag2 2.4011(8) . ?
S1 Ag1 2.4204(8) . ?
S2 Ag2 2.4054(8) . ?
S2 Ag3 2.5431(8) . ?
S3 Ag1 2.4254(8) . ?
S3 Ag3 2.5127(8) . ?
Ag1 Ag3 3.0256(3) . ?
Ag1 Ag2 3.1336(3) . ?
Ag2 Ag3 2.9006(3) . ?

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 C1 C2 120.0(3) . . ?
O1 C1 C6 117.7(3) . . ?
C2 C1 C6 122.2(3) . . ?
C3 C2 C1 117.2(3) . . ?
C3 C2 C7 121.7(3) . . ?
C1 C2 C7 121.1(3) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
C4 C5 C6 121.5(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 117.5(3) . . ?
C5 C6 C10 121.8(3) . . ?
C1 C6 C10 120.4(3) . . ?
C2 C7 C9 114.5(3) . . ?
C2 C7 C8 109.8(3) . . ?
C9 C7 C8 109.6(3) . . ?
C2 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
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 113.4(3) . . ?
C6 C10 C11 108.8(3) . . ?
C12 C10 C11 109.3(3) . . ?
C6 C10 H10 108.4 . . ?
C12 C10 H10 108.4 . . ?
C11 C10 H10 108.4 . . ?
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 C18 119.6(3) . . ?
O2 C13 C14 118.2(3) . . ?
C18 C13 C14 122.1(3) . . ?
C15 C14 C13 117.5(3) . . ?
C15 C14 C19 121.0(3) . . ?
C13 C14 C19 121.4(3) . . ?
C16 C15 C14 121.6(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 120.0(3) . . ?
C15 C16 H16 120 . . ?
C17 C16 H16 120 . . ?
C16 C17 C18 121.5(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 117.2(3) . . ?
C17 C18 C22 119.6(3) . . ?
C13 C18 C22 123.2(3) . . ?
C14 C19 C20 109.6(3) . . ?
C14 C19 C21 113.7(3) . . ?
C20 C19 C21 110.2(3) . . ?
C14 C19 H19 107.7 . . ?
C20 C19 H19 107.7 . . ?
C21 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 . . ?
C18 C22 C23 111.7(3) . . ?
C18 C22 C24 111.0(3) . . ?
C23 C22 C24 110.7(3) . . ?
C18 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
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 C30 119.7(3) . . ?
O3 C25 C26 118.0(3) . . ?
C30 C25 C26 122.1(3) . . ?
C27 C26 C25 117.6(3) . . ?
C27 C26 C31 120.9(3) . . ?
C25 C26 C31 121.5(3) . . ?
C28 C27 C26 121.8(4) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 119.7(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 120.9(3) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C25 C30 C29 117.9(3) . . ?
C25 C30 C34 120.1(3) . . ?
C29 C30 C34 121.8(3) . . ?
C26 C31 C32 112.4(3) . . ?
C26 C31 C33 112.4(3) . . ?
C32 C31 C33 110.4(3) . . ?
C26 C31 H31 107.1 . . ?
C32 C31 H31 107.1 . . ?
C33 C31 H31 107.1 . . ?
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 C35 113.7(3) . . ?
C30 C34 C36 108.9(3) . . ?
C35 C34 C36 110.2(3) . . ?
C30 C34 H34 108 . . ?
C35 C34 H34 108 . . ?
C36 C34 H34 108 . . ?
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 . . ?
O4 C37 C38 120.3(2) . . ?
O4 C37 C42 117.8(2) . . ?
C38 C37 C42 121.8(3) . . ?
C39 C38 C37 117.4(3) . . ?
C39 C38 C43 118.5(3) . . ?
C37 C38 C43 124.1(3) . . ?
C40 C39 C38 122.1(3) . . ?
C40 C39 H39 119 . . ?
C38 C39 H39 119 . . ?
C41 C40 C39 119.0(3) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C40 C41 C42 121.5(3) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C41 C42 C37 118.2(3) . . ?
C41 C42 C46 120.8(3) . . ?
C37 C42 C46 121.0(3) . . ?
C38 C43 C44 112.0(3) . . ?
C38 C43 C45 110.3(3) . . ?
C44 C43 C45 110.1(3) . . ?
C38 C43 H43 108.1 . . ?
C44 C43 H43 108.1 . . ?
C45 C43 H43 108.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 C48 110.0(3) . . ?
C42 C46 C47 112.3(3) . . ?
C48 C46 C47 110.5(3) . . ?
C42 C46 H46 108 . . ?
C48 C46 H46 108 . . ?
C47 C46 H46 108 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 C50 123.2(3) . . ?
C54 C49 O5 118.3(3) . . ?
C50 C49 O5 118.5(3) . . ?
C51 C50 C49 116.7(3) . . ?
C51 C50 C55 120.2(3) . . ?
C49 C50 C55 123.1(3) . . ?
C52 C51 C50 121.9(3) . . ?
C52 C51 H51 119.1 . . ?
C50 C51 H51 119.1 . . ?
C51 C52 C53 120.0(3) . . ?
C51 C52 H52 120 . . ?
C53 C52 H52 120 . . ?
C52 C53 C54 120.9(3) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C53 C54 C49 117.3(3) . . ?
C53 C54 C58 120.9(3) . . ?
C49 C54 C58 121.6(3) . . ?
C50 C55 C57 111.0(3) . . ?
C50 C55 C56 111.8(3) . . ?
C57 C55 C56 110.5(3) . . ?
C50 C55 H55 107.8 . . ?
C57 C55 H55 107.8 . . ?
C56 C55 H55 107.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 C60 109.2(3) . . ?
C54 C58 C59 114.4(3) . . ?
C60 C58 C59 110.2(3) . . ?
C54 C58 H58 107.6 . . ?
C60 C58 H58 107.6 . . ?
C59 C58 H58 107.6 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O6 C61 C66 118.4(3) . . ?
O6 C61 C62 118.4(3) . . ?
C66 C61 C62 123.1(3) . . ?
C63 C62 C61 117.0(3) . . ?
C63 C62 C67 122.2(3) . . ?
C61 C62 C67 120.7(3) . . ?
C64 C63 C62 121.3(3) . . ?
C64 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
C63 C64 C65 119.7(3) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C64 C65 C66 121.6(3) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
C65 C66 C61 117.0(3) . . ?
C65 C66 C70 122.8(3) . . ?
C61 C66 C70 120.1(3) . . ?
C62 C67 C69 114.1(3) . . ?
C62 C67 C68 108.0(3) . . ?
C69 C67 C68 110.6(3) . . ?
C62 C67 H67 108 . . ?
C69 C67 H67 108 . . ?
C68 C67 H67 108 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 C72 110.0(3) . . ?
C66 C70 C71 114.3(3) . . ?
C72 C70 C71 110.0(3) . . ?
C66 C70 H70 107.4 . . ?
C72 C70 H70 107.4 . . ?
C71 C70 H70 107.4 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O7 C73 C74 119.1(3) . . ?
O7 C73 C78 118.3(3) . . ?
C74 C73 C78 122.6(3) . . ?
C75 C74 C73 117.7(3) . . ?
C75 C74 C79 121.5(3) . . ?
C73 C74 C79 120.6(3) . . ?
C76 C75 C74 120.5(3) . . ?
C76 C75 H75 119.8 . . ?
C74 C75 H75 119.8 . . ?
C77 C76 C75 120.6(3) . . ?
C77 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C76 C77 C78 121.5(3) . . ?
C76 C77 H77 119.3 . . ?
C78 C77 H77 119.3 . . ?
C77 C78 C73 117.0(3) . . ?
C77 C78 C82 122.7(3) . . ?
C73 C78 C82 120.0(3) . . ?
C74 C79 C80 110.2(3) . . ?
C74 C79 C81 113.6(3) . . ?
C80 C79 C81 110.5(3) . . ?
C74 C79 H79 107.4 . . ?
C80 C79 H79 107.4 . . ?
C81 C79 H79 107.4 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 C84 114.6(3) . . ?
C78 C82 C83 107.8(3) . . ?
C84 C82 C83 109.5(3) . . ?
C78 C82 H82 108.3 . . ?
C84 C82 H82 108.3 . . ?
C83 C82 H82 108.3 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C90 C85 O8 118.3(3) . . ?
C90 C85 C86 123.6(3) . . ?
O8 C85 C86 118.0(3) . . ?
C87 C86 C85 115.9(3) . . ?
C87 C86 C91 122.0(3) . . ?
C85 C86 C91 121.9(3) . . ?
C88 C87 C86 121.9(4) . . ?
C88 C87 H87 119.1 . . ?
C86 C87 H87 119.1 . . ?
C89 C88 C87 120.5(4) . . ?
C89 C88 H88 119.8 . . ?
C87 C88 H88 119.8 . . ?
C88 C89 C90 120.7(4) . . ?
C88 C89 H89 119.6 . . ?
C90 C89 H89 119.6 . . ?
C85 C90 C89 117.3(3) . . ?
C85 C90 C94 122.8(3) . . ?
C89 C90 C94 119.8(3) . . ?
C86 C91 C93 114.0(4) . . ?
C86 C91 C92 109.1(3) . . ?
C93 C91 C92 110.2(3) . . ?
C86 C91 H91 107.8 . . ?
C93 C91 H91 107.8 . . ?
C92 C91 H91 107.8 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C96 C94 C95 110.3(3) . . ?
C96 C94 C90 111.5(3) . . ?
C95 C94 C90 111.5(3) . . ?
C96 C94 H94 107.8 . . ?
C95 C94 H94 107.8 . . ?
C90 C94 H94 107.8 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O9 C97 C102 120.2(3) . . ?
O9 C97 C98 117.9(3) . . ?
C102 C97 C98 121.8(3) . . ?
C99 C98 C97 117.8(3) . . ?
C99 C98 C103 120.6(3) . . ?
C97 C98 C103 121.6(3) . . ?
C100 C99 C98 121.6(3) . . ?
C100 C99 H99 119.2 . . ?
C98 C99 H99 119.2 . . ?
C101 C100 C99 119.5(3) . . ?
C101 C100 H100 120.2 . . ?
C99 C100 H100 120.2 . . ?
C100 C101 C102 121.9(3) . . ?
C100 C101 H101 119 . . ?
C102 C101 H101 119 . . ?
C97 C102 C101 117.3(3) . . ?
C97 C102 C106 124.4(3) . . ?
C101 C102 C106 118.2(3) . . ?
C98 C103 C104 113.5(3) . . ?
C98 C103 C105 110.2(3) . . ?
C104 C103 C105 110.5(3) . . ?
C98 C103 H103 107.4 . . ?
C104 C103 H103 107.4 . . ?
C105 C103 H103 107.4 . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C102 C106 C108 111.7(3) . . ?
C102 C106 C107 111.0(3) . . ?
C108 C106 C107 109.3(3) . . ?
C102 C106 H106 108.2 . . ?
C108 C106 H106 108.2 . . ?
C107 C106 H106 108.2 . . ?
C106 C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C106 C108 H10J 109.5 . . ?
C106 C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
C106 C108 H10L 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C1 O1 Si1 130.60(18) . . ?
C13 O2 Si1 147.7(2) . . ?
C25 O3 Si1 138.62(19) . . ?
C37 O4 Si2 132.22(18) . . ?
C49 O5 Si2 139.79(19) . . ?
C61 O6 Si2 124.24(18) . . ?
C73 O7 Si3 128.27(19) . . ?
C85 O8 Si3 138.4(2) . . ?
C97 O9 Si3 133.2(2) . . ?
O3 Si1 O2 112.90(11) . . ?
O3 Si1 O1 106.26(11) . . ?
O2 Si1 O1 104.63(11) . . ?
O3 Si1 S1 111.54(9) . . ?
O2 Si1 S1 112.02(9) . . ?
O1 Si1 S1 109.02(8) . . ?
O5 Si2 O4 103.24(11) . . ?
O5 Si2 O6 109.26(11) . . ?
O4 Si2 O6 110.28(10) . . ?
O5 Si2 S2 112.20(8) . . ?
O4 Si2 S2 110.20(8) . . ?
O6 Si2 S2 111.37(8) . . ?
O8 Si3 O9 103.69(11) . . ?
O8 Si3 O7 108.67(11) . . ?
O9 Si3 O7 109.37(11) . . ?
O8 Si3 S3 112.25(9) . . ?
O9 Si3 S3 110.05(8) . . ?
O7 Si3 S3 112.43(8) . . ?
Si1 S1 Ag2 118.22(4) . . ?
Si1 S1 Ag1 111.60(4) . . ?
Ag2 S1 Ag1 81.07(2) . . ?
Si2 S2 Ag2 107.19(4) . . ?
Si2 S2 Ag3 126.29(4) . . ?
Ag2 S2 Ag3 71.71(2) . . ?
Si3 S3 Ag1 102.06(4) . . ?
Si3 S3 Ag3 119.89(4) . . ?
Ag1 S3 Ag3 75.55(2) . . ?
S1 Ag1 S3 157.03(3) . . ?
S1 Ag1 Ag3 104.04(2) . . ?
S3 Ag1 Ag3 53.534(19) . . ?
S1 Ag1 Ag2 49.197(19) . . ?
S3 Ag1 Ag2 109.44(2) . . ?
Ag3 Ag1 Ag2 56.158(8) . . ?
S1 Ag2 S2 157.07(3) . . ?
S1 Ag2 Ag3 108.35(2) . . ?
S2 Ag2 Ag3 56.351(19) . . ?
S1 Ag2 Ag1 49.732(19) . . ?
S2 Ag2 Ag1 116.06(2) . . ?
Ag3 Ag2 Ag1 60.037(8) . . ?
S3 Ag3 S2 166.34(3) . . ?
S3 Ag3 Ag2 114.458(19) . . ?
S2 Ag3 Ag2 51.939(18) . . ?
S3 Ag3 Ag1 50.920(18) . . ?
S2 Ag3 Ag1 115.420(19) . . ?
Ag2 Ag3 Ag1 63.805(8) . . ?

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
O1 C1 C2 C3 176.4(3) . . . . ?
C6 C1 C2 C3 -1.5(4) . . . . ?
O1 C1 C2 C7 -1.1(4) . . . . ?
C6 C1 C2 C7 -179.0(3) . . . . ?
C1 C2 C3 C4 3.5(5) . . . . ?
C7 C2 C3 C4 -179.1(3) . . . . ?
C2 C3 C4 C5 -2.2(5) . . . . ?
C3 C4 C5 C6 -1.3(5) . . . . ?
C4 C5 C6 C1 3.1(5) . . . . ?
C4 C5 C6 C10 -170.9(3) . . . . ?
O1 C1 C6 C5 -179.7(3) . . . . ?
C2 C1 C6 C5 -1.7(4) . . . . ?
O1 C1 C6 C10 -5.6(4) . . . . ?
C2 C1 C6 C10 172.4(3) . . . . ?
C3 C2 C7 C9 18.5(4) . . . . ?
C1 C2 C7 C9 -164.1(3) . . . . ?
C3 C2 C7 C8 -105.3(3) . . . . ?
C1 C2 C7 C8 72.1(4) . . . . ?
C5 C6 C10 C12 -21.7(4) . . . . ?
C1 C6 C10 C12 164.5(3) . . . . ?
C5 C6 C10 C11 100.2(3) . . . . ?
C1 C6 C10 C11 -73.7(3) . . . . ?
O2 C13 C14 C15 178.6(3) . . . . ?
C18 C13 C14 C15 2.5(5) . . . . ?
O2 C13 C14 C19 3.6(4) . . . . ?
C18 C13 C14 C19 -172.5(3) . . . . ?
C13 C14 C15 C16 -0.9(5) . . . . ?
C19 C14 C15 C16 174.2(3) . . . . ?
C14 C15 C16 C17 -0.6(5) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C16 C17 C18 C13 1.2(5) . . . . ?
C16 C17 C18 C22 -177.0(3) . . . . ?
O2 C13 C18 C17 -178.7(3) . . . . ?
C14 C13 C18 C17 -2.7(5) . . . . ?
O2 C13 C18 C22 -0.7(5) . . . . ?
C14 C13 C18 C22 175.4(3) . . . . ?
C15 C14 C19 C20 -85.7(4) . . . . ?
C13 C14 C19 C20 89.1(4) . . . . ?
C15 C14 C19 C21 38.2(4) . . . . ?
C13 C14 C19 C21 -146.9(3) . . . . ?
C17 C18 C22 C23 54.4(4) . . . . ?
C13 C18 C22 C23 -123.7(3) . . . . ?
C17 C18 C22 C24 -69.7(4) . . . . ?
C13 C18 C22 C24 112.2(3) . . . . ?
O3 C25 C26 C27 -175.3(3) . . . . ?
C30 C25 C26 C27 0.7(5) . . . . ?
O3 C25 C26 C31 5.8(5) . . . . ?
C30 C25 C26 C31 -178.2(3) . . . . ?
C25 C26 C27 C28 0.5(5) . . . . ?
C31 C26 C27 C28 179.5(3) . . . . ?
C26 C27 C28 C29 -1.5(6) . . . . ?
C27 C28 C29 C30 1.2(5) . . . . ?
O3 C25 C30 C29 174.9(3) . . . . ?
C26 C25 C30 C29 -1.0(5) . . . . ?
O3 C25 C30 C34 -0.6(4) . . . . ?
C26 C25 C30 C34 -176.5(3) . . . . ?
C28 C29 C30 C25 0.0(5) . . . . ?
C28 C29 C30 C34 175.4(3) . . . . ?
C27 C26 C31 C32 -73.0(4) . . . . ?
C25 C26 C31 C32 105.9(4) . . . . ?
C27 C26 C31 C33 52.3(5) . . . . ?
C25 C26 C31 C33 -128.8(4) . . . . ?
C25 C30 C34 C35 -153.4(3) . . . . ?
C29 C30 C34 C35 31.3(4) . . . . ?
C25 C30 C34 C36 83.4(4) . . . . ?
C29 C30 C34 C36 -91.9(4) . . . . ?
O4 C37 C38 C39 -177.0(3) . . . . ?
C42 C37 C38 C39 -1.5(4) . . . . ?
O4 C37 C38 C43 0.8(4) . . . . ?
C42 C37 C38 C43 176.3(3) . . . . ?
C37 C38 C39 C40 0.5(5) . . . . ?
C43 C38 C39 C40 -177.4(3) . . . . ?
C38 C39 C40 C41 0.9(5) . . . . ?
C39 C40 C41 C42 -1.3(5) . . . . ?
C40 C41 C42 C37 0.3(5) . . . . ?
C40 C41 C42 C46 178.1(3) . . . . ?
O4 C37 C42 C41 176.7(3) . . . . ?
C38 C37 C42 C41 1.2(4) . . . . ?
O4 C37 C42 C46 -1.1(4) . . . . ?
C38 C37 C42 C46 -176.6(3) . . . . ?
C39 C38 C43 C44 58.3(4) . . . . ?
C37 C38 C43 C44 -119.4(3) . . . . ?
C39 C38 C43 C45 -64.7(4) . . . . ?
C37 C38 C43 C45 117.5(3) . . . . ?
C41 C42 C46 C48 -78.9(4) . . . . ?
C37 C42 C46 C48 98.9(4) . . . . ?
C41 C42 C46 C47 44.6(4) . . . . ?
C37 C42 C46 C47 -137.6(3) . . . . ?
C54 C49 C50 C51 -3.3(5) . . . . ?
O5 C49 C50 C51 -179.4(3) . . . . ?
C54 C49 C50 C55 176.2(3) . . . . ?
O5 C49 C50 C55 0.1(4) . . . . ?
C49 C50 C51 C52 1.6(5) . . . . ?
C55 C50 C51 C52 -178.0(3) . . . . ?
C50 C51 C52 C53 0.8(6) . . . . ?
C51 C52 C53 C54 -1.5(5) . . . . ?
C52 C53 C54 C49 -0.1(5) . . . . ?
C52 C53 C54 C58 174.1(3) . . . . ?
C50 C49 C54 C53 2.6(5) . . . . ?
O5 C49 C54 C53 178.8(3) . . . . ?
C50 C49 C54 C58 -171.5(3) . . . . ?
O5 C49 C54 C58 4.6(4) . . . . ?
C51 C50 C55 C57 -68.8(4) . . . . ?
C49 C50 C55 C57 111.7(3) . . . . ?
C51 C50 C55 C56 55.1(4) . . . . ?
C49 C50 C55 C56 -124.5(3) . . . . ?
C53 C54 C58 C60 -93.7(3) . . . . ?
C49 C54 C58 C60 80.2(4) . . . . ?
C53 C54 C58 C59 30.4(4) . . . . ?
C49 C54 C58 C59 -155.7(3) . . . . ?
O6 C61 C62 C63 -175.1(3) . . . . ?
C66 C61 C62 C63 4.6(4) . . . . ?
O6 C61 C62 C67 8.3(4) . . . . ?
C66 C61 C62 C67 -172.0(3) . . . . ?
C61 C62 C63 C64 -1.7(4) . . . . ?
C67 C62 C63 C64 174.8(3) . . . . ?
C62 C63 C64 C65 -1.8(5) . . . . ?
C63 C64 C65 C66 2.8(5) . . . . ?
C64 C65 C66 C61 0.0(5) . . . . ?
C64 C65 C66 C70 -177.5(3) . . . . ?
O6 C61 C66 C65 176.0(3) . . . . ?
C62 C61 C66 C65 -3.8(4) . . . . ?
O6 C61 C66 C70 -6.4(4) . . . . ?
C62 C61 C66 C70 173.8(3) . . . . ?
C63 C62 C67 C69 33.3(4) . . . . ?
C61 C62 C67 C69 -150.3(3) . . . . ?
C63 C62 C67 C68 -90.1(3) . . . . ?
C61 C62 C67 C68 86.3(3) . . . . ?
C65 C66 C70 C72 105.8(4) . . . . ?
C61 C66 C70 C72 -71.7(4) . . . . ?
C65 C66 C70 C71 -18.6(5) . . . . ?
C61 C66 C70 C71 164.0(3) . . . . ?
O7 C73 C74 C75 178.5(3) . . . . ?
C78 C73 C74 C75 -4.0(4) . . . . ?
O7 C73 C74 C79 -5.4(4) . . . . ?
C78 C73 C74 C79 172.2(3) . . . . ?
C73 C74 C75 C76 0.1(4) . . . . ?
C79 C74 C75 C76 -176.0(3) . . . . ?
C74 C75 C76 C77 2.2(5) . . . . ?
C75 C76 C77 C78 -0.6(5) . . . . ?
C76 C77 C78 C73 -3.0(4) . . . . ?
C76 C77 C78 C82 170.9(3) . . . . ?
O7 C73 C78 C77 -177.0(3) . . . . ?
C74 C73 C78 C77 5.4(4) . . . . ?
O7 C73 C78 C82 8.9(4) . . . . ?
C74 C73 C78 C82 -168.7(3) . . . . ?
C75 C74 C79 C80 100.3(4) . . . . ?
C73 C74 C79 C80 -75.7(4) . . . . ?
C75 C74 C79 C81 -24.3(4) . . . . ?
C73 C74 C79 C81 159.7(3) . . . . ?
C77 C78 C82 C84 21.4(4) . . . . ?
C73 C78 C82 C84 -164.9(3) . . . . ?
C77 C78 C82 C83 -100.8(3) . . . . ?
C73 C78 C82 C83 73.0(3) . . . . ?
C90 C85 C86 C87 3.1(5) . . . . ?
O8 C85 C86 C87 179.1(3) . . . . ?
C90 C85 C86 C91 -171.1(3) . . . . ?
O8 C85 C86 C91 4.9(5) . . . . ?
C85 C86 C87 C88 0.4(6) . . . . ?
C91 C86 C87 C88 174.6(4) . . . . ?
C86 C87 C88 C89 -3.4(7) . . . . ?
C87 C88 C89 C90 2.9(6) . . . . ?
O8 C85 C90 C89 -179.5(3) . . . . ?
C86 C85 C90 C89 -3.5(5) . . . . ?
O8 C85 C90 C94 -3.7(5) . . . . ?
C86 C85 C90 C94 172.3(3) . . . . ?
C88 C89 C90 C85 0.4(6) . . . . ?
C88 C89 C90 C94 -175.5(4) . . . . ?
C87 C86 C91 C93 37.5(5) . . . . ?
C85 C86 C91 C93 -148.7(4) . . . . ?
C87 C86 C91 C92 -86.2(4) . . . . ?
C85 C86 C91 C92 87.7(4) . . . . ?
C85 C90 C94 C96 120.2(4) . . . . ?
C89 C90 C94 C96 -64.1(4) . . . . ?
C85 C90 C94 C95 -116.0(4) . . . . ?
C89 C90 C94 C95 59.8(5) . . . . ?
O9 C97 C98 C99 176.6(3) . . . . ?
C102 C97 C98 C99 -0.2(5) . . . . ?
O9 C97 C98 C103 -1.8(5) . . . . ?
C102 C97 C98 C103 -178.6(3) . . . . ?
C97 C98 C99 C100 1.1(6) . . . . ?
C103 C98 C99 C100 179.6(4) . . . . ?
C98 C99 C100 C101 -0.8(6) . . . . ?
C99 C100 C101 C102 -0.5(6) . . . . ?
O9 C97 C102 C101 -177.8(3) . . . . ?
C98 C97 C102 C101 -1.0(5) . . . . ?
O9 C97 C102 C106 1.2(5) . . . . ?
C98 C97 C102 C106 177.9(3) . . . . ?
C100 C101 C102 C97 1.4(5) . . . . ?
C100 C101 C102 C106 -177.6(4) . . . . ?
C99 C98 C103 C104 34.0(5) . . . . ?
C97 C98 C103 C104 -147.6(4) . . . . ?
C99 C98 C103 C105 -90.6(4) . . . . ?
C97 C98 C103 C105 87.8(4) . . . . ?
C97 C102 C106 C108 -124.2(3) . . . . ?
C101 C102 C106 C108 54.7(4) . . . . ?
C97 C102 C106 C107 113.5(4) . . . . ?
C101 C102 C106 C107 -67.5(4) . . . . ?
C2 C1 O1 Si1 78.2(3) . . . . ?
C6 C1 O1 Si1 -103.8(3) . . . . ?
C18 C13 O2 Si1 -82.1(5) . . . . ?
C14 C13 O2 Si1 101.7(4) . . . . ?
C30 C25 O3 Si1 70.2(4) . . . . ?
C26 C25 O3 Si1 -113.7(3) . . . . ?
C38 C37 O4 Si2 -74.7(3) . . . . ?
C42 C37 O4 Si2 109.7(3) . . . . ?
C54 C49 O5 Si2 83.7(4) . . . . ?
C50 C49 O5 Si2 -100.0(3) . . . . ?
C66 C61 O6 Si2 -92.1(3) . . . . ?
C62 C61 O6 Si2 87.7(3) . . . . ?
C74 C73 O7 Si3 -83.4(3) . . . . ?
C78 C73 O7 Si3 98.9(3) . . . . ?
C90 C85 O8 Si3 -103.2(4) . . . . ?
C86 C85 O8 Si3 80.5(4) . . . . ?
C102 C97 O9 Si3 -70.6(4) . . . . ?
C98 C97 O9 Si3 112.5(3) . . . . ?
C25 O3 Si1 O2 -1.1(3) . . . . ?
C25 O3 Si1 O1 113.0(3) . . . . ?
C25 O3 Si1 S1 -128.3(3) . . . . ?
C13 O2 Si1 O3 -52.4(4) . . . . ?
C13 O2 Si1 O1 -167.5(4) . . . . ?
C13 O2 Si1 S1 74.5(4) . . . . ?
C1 O1 Si1 O3 132.8(2) . . . . ?
C1 O1 Si1 O2 -107.5(2) . . . . ?
C1 O1 Si1 S1 12.5(3) . . . . ?
C49 O5 Si2 O4 -149.9(3) . . . . ?
C49 O5 Si2 O6 -32.5(3) . . . . ?
C49 O5 Si2 S2 91.5(3) . . . . ?
C37 O4 Si2 O5 13.2(3) . . . . ?
C37 O4 Si2 O6 -103.4(2) . . . . ?
C37 O4 Si2 S2 133.2(2) . . . . ?
C61 O6 Si2 O5 130.0(2) . . . . ?
C61 O6 Si2 O4 -117.1(2) . . . . ?
C61 O6 Si2 S2 5.5(2) . . . . ?
C85 O8 Si3 O9 -142.5(3) . . . . ?
C85 O8 Si3 O7 -26.2(3) . . . . ?
C85 O8 Si3 S3 98.8(3) . . . . ?
C97 O9 Si3 O8 6.7(3) . . . . ?
C97 O9 Si3 O7 -109.1(2) . . . . ?
C97 O9 Si3 S3 126.9(2) . . . . ?
C73 O7 Si3 O8 131.8(2) . . . . ?
C73 O7 Si3 O9 -115.6(2) . . . . ?
C73 O7 Si3 S3 7.0(3) . . . . ?


# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.073 0.069 0.211 281 53 ' '
2 0.073 0.931 0.789 282 53 ' '
3 0.201 0.150 0.630 9 0 ' '
4 0.425 0.827 0.514 9 0 ' '
5 0.575 0.173 0.486 9 0 ' '
6 0.799 0.850 0.370 9 0 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.255
-1 1 0 1.463
0 1 0 1.232
1 1 0 2.011
-1 2 0 2.396
0 -2 1 2.084
1 -2 1 2.298
-1 -1 1 1.647
0 -1 1 1.205
1 -1 1 1.828
-2 0 1 2.317
-1 0 1 1.381
0 0 1 1.264
1 0 1 2.107
-1 1 1 2.033
0 1 1 2.186
-1 -1 2 2.140
0 -1 2 2.141
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL AC4_2014 in P-1
CELL   17.8298   19.7016   19.9173    118.10    106.97     97.03
SPGR P-1
# Solvent Accessible Volume =     616.1
# Electrons Found in S.A.V. =     105.9
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.098 0.221 0.293 !       4.80 eA-3
C102 0.800 0.918 0.139 !       3.76 eA-3
C103 0.029 0.145 0.247 !       3.37 eA-3
C104 0.879 0.058 0.201 !       3.13 eA-3
C105 0.876 0.966 0.193 !       3.05 eA-3
C106 0.954 0.144 0.248 !       3.02 eA-3
Q107 0.214 0.785 0.378 !       2.03 eA-3
Q108 0.411 0.688 0.284 !       1.89 eA-3
C109 0.862 0.992 0.139 !       1.75 eA-3
Q110 0.218 0.754 0.107 !       1.72 eA-3
Q111 0.129 0.701 0.394 !       1.56 eA-3
Q112 0.432 0.584 0.233 !       1.50 eA-3
Q113 0.172 0.809 0.246 !       1.46 eA-3
Q114 0.287 0.845 0.106 !       1.42 eA-3
Q115 0.432 0.641 0.271 !       1.30 eA-3
Q116 0.220 0.774 0.076 !       1.29 eA-3
Q117 0.326 0.705 0.170 !       1.20 eA-3
Q118 0.301 0.706 0.335 !       1.20 eA-3
Q119 0.269 0.753 0.322 !       1.13 eA-3
Q120 0.207 0.778 0.241 !       1.11 eA-3
Q121 0.298 0.737 0.170 !       0.98 eA-3
Q122 0.324 0.721 0.299 !       0.85 eA-3
C123 0.933 1.004 0.159 !       0.85 eA-3
Q124 0.049 0.637 0.317 !       0.81 eA-3
Q125 0.319 0.686 0.203 !       0.80 eA-3
Q126 0.202 0.295 0.043 !       0.78 eA-3
Q127 0.252 0.644 0.311 !       0.75 eA-3
Q128 0.503 0.583 0.281 !       0.74 eA-3
Q129 0.360 0.810 0.019 !       0.73 eA-3
Q130 0.340 0.925 0.208 !       0.72 eA-3
Q131 0.033 0.652 0.249 !       0.72 eA-3
Q132 0.171 0.663 0.406 !       0.72 eA-3
Q133 0.971 0.222 0.031 !       0.71 eA-3
Q134 0.177 0.756 0.214 !       0.70 eA-3
Q135 0.424 0.526 0.149 !       0.70 eA-3
Q136 0.443 0.901 0.396 !       0.70 eA-3
Q137 0.354 0.720 0.325 !       0.68 eA-3
Q138 0.106 0.760 0.486 !       0.68 eA-3
Q139 0.095 0.826 0.151 !       0.66 eA-3
Q140 0.310 0.377 0.205 !       0.66 eA-3
Q141 0.351 0.517 0.233 !       0.64 eA-3
Q142 0.062 0.135 0.470 !       0.64 eA-3
Q143 0.283 0.343 0.097 !       0.63 eA-3
Q144 0.213 0.719 0.222 !       0.62 eA-3
Q145 0.792 0.391 0.173 !       0.62 eA-3
Q146 0.236 0.883 0.045 !       0.62 eA-3
Q147 0.187 0.643 0.484 !       0.61 eA-3
Q148 0.436 0.921 0.342 !       0.61 eA-3
Q149 0.373 0.674 0.136 !       0.61 eA-3
Q150 1.005 0.637 0.098 !       0.61 eA-3
Q151 0.045 0.633 0.107 !       0.60 eA-3
Q152 0.077 0.842 0.312 !       0.60 eA-3
Q153 0.035 0.599 0.098 !       0.59 eA-3
Q154 0.983 0.876 0.080 !       0.59 eA-3
Q155 0.630 0.510 0.405 !       0.59 eA-3
Q156 0.346 0.811 0.056 !       0.59 eA-3
Q157 0.579 0.633 0.188 !       0.59 eA-3
Q158 0.072 0.202 0.491 !       0.59 eA-3
Q159 0.325 0.359 0.331 !       0.59 eA-3
Q160 0.547 0.441 0.282 !       0.59 eA-3
Q161 0.859 0.064 0.457 !       0.59 eA-3
Q162 0.385 0.786 0.186 !       0.59 eA-3
Q163 0.718 0.223 0.384 !       0.58 eA-3
Q164 0.209 0.933 0.083 !       0.58 eA-3
Q165 0.722 0.158 0.341 !       0.58 eA-3
Q166 0.922 0.118 0.450 !       0.58 eA-3
Q167 0.583 0.577 0.144 !       0.58 eA-3
Q168 0.238 0.047 0.300 !       0.58 eA-3
Q169 0.577 0.860 0.097 !       0.57 eA-3
Q170 0.051 0.884 0.326 !       0.57 eA-3
Q171 0.584 0.508 0.364 !       0.56 eA-3
Q172 0.292 0.950 0.328 !       0.56 eA-3
Q173 0.967 0.766 0.477 !       0.56 eA-3
Q174 0.155 0.546 0.473 !       0.55 eA-3
Q175 0.343 0.316 0.055 !       0.55 eA-3
Q176 0.348 0.024 0.128 !       0.54 eA-3
Q177 0.684 0.229 0.127 !       0.54 eA-3
Q178 0.977 0.076 0.458 !       0.54 eA-3
Q179 0.519 0.373 0.294 !       0.54 eA-3
Q180 0.787 0.307 0.123 !       0.54 eA-3
Q181 0.437 0.879 0.009 !       0.53 eA-3
Q182 0.968 0.759 0.298 !       0.53 eA-3
Q183 0.353 0.760 0.373 !       0.53 eA-3
Q184 0.936 0.150 0.001 !       0.53 eA-3
Q185 0.454 0.647 0.106 !       0.53 eA-3
Q186 0.266 0.669 0.302 !       0.53 eA-3
Q187 0.105 0.921 0.046 !       0.52 eA-3
Q188 0.495 0.661 0.058 !       0.52 eA-3
Q189 0.391 0.500 0.361 !       0.52 eA-3
Q190 0.813 0.995 0.377 !       0.52 eA-3
Q191 0.575 0.595 0.359 !       0.52 eA-3
Q192 0.325 0.318 0.500 !       0.52 eA-3
Q193 0.028 0.429 0.362 !       0.52 eA-3
Q194 0.567 0.981 0.130 !       0.51 eA-3
Q195 0.248 0.832 0.280 !       0.51 eA-3
Q196 0.988 0.684 0.145 !       0.51 eA-3
Q197 0.014 0.823 0.074 !       0.51 eA-3
Q198 0.517 0.377 0.498 !       0.51 eA-3
Q199 0.486 0.690 0.095 !       0.50 eA-3
;

####################################################################### 
# 
# 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_acibo_14_sq
_database_code_depnum_ccdc_archive 'CCDC 1535023'
_audit_update_record             
;
2017-07-16 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;

_audit_creation_date             2016-11-23T23:52:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C222  H348  Ag6  N4  O23  S8  Si8'
_chemical_formula_sum            'C222 H348 Ag6 N4 O23 S8 Si8'
_chemical_formula_weight         4569.44

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.740(4)
_cell_length_b                   18.567(5)
_cell_length_c                   23.991(8)
_cell_angle_alpha                108.21(2)
_cell_angle_beta                 101.15(2)
_cell_angle_gamma                98.54(2)
_cell_volume                     6368(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    804
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      17.52
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_F_000             2414
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 21 -8 0.079
-16 1 1 0.109
-2 -22 9 0.098
37 -8 0 0.096
9 -17 6 0.096
-7 -1 42 0.052
8 1 -41 0.063
12 1 -24 0.089
-25 -1 6 0.108


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
        Structure Analysis", published in
        F. R. Ahmed (Editor), "Crystallographic Computing",
        Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_absorpt_correction_T_min  0.9417
_exptl_absorpt_correction_T_max  0.9677

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_number            51125
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_full        26
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_reflns_Friedel_coverage         0
_reflns_number_total             24722
_reflns_number_gt                16918
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'OLEX (Dolomanov, 2009)'
_computing_publication_material  
;         
WinGX (Farrugia, 2012)
PLATON (Spek, 2015)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         24722
_refine_ls_number_parameters     1238
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.2577
_refine_ls_wR_factor_gt          0.1729
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.079
_refine_diff_density_min         -1.831
_refine_diff_density_rms         0.225

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
Ag Ag -0.8971 1.1015 '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'
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_
_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
Ag1 Ag 0.15748(3) 0.36520(2) 0.32310(2) 0.03934(14) Uani 1 1 d . . . . .
Ag2 Ag 0.16177(3) 0.28950(3) 0.19602(2) 0.03492(13) Uani 1 1 d . . . . .
Ag3 Ag -0.00014(3) 0.25253(2) 0.23760(2) 0.03498(13) Uani 1 1 d . . . . .
Si2 Si 0.26083(10) 0.16731(8) 0.26420(6) 0.0263(3) Uani 1 1 d . . . . .
S2 S 0.29771(9) 0.26274(8) 0.24088(7) 0.0341(3) Uani 1 1 d . . . . .
S1 S 0.05277(11) 0.27508(8) 0.34478(7) 0.0363(3) Uani 1 1 d . . . . .
Si4 Si 0.13528(12) 0.50527(8) 0.25720(6) 0.0330(3) Uani 1 1 d . . . . .
Si1 Si 0.11386(9) 0.18150(8) 0.34196(6) 0.0255(3) Uani 1 1 d . . . . .
Si3 Si -0.02771(11) 0.37347(8) 0.15902(6) 0.0318(3) Uani 1 1 d . . . . .
S4 S 0.23278(11) 0.44966(8) 0.28121(7) 0.0375(3) Uani 1 1 d . . . . .
S3 S 0.00838(9) 0.26523(7) 0.14070(6) 0.0312(3) Uani 1 1 d . . . . .
O1 O 0.0371(2) 0.1012(2) 0.31968(17) 0.0291(7) Uani 1 1 d . . . . .
O3 O 0.1838(2) 0.1724(2) 0.30114(16) 0.0304(8) Uani 1 1 d . . . . .
O2 O 0.1721(2) 0.1922(2) 0.40957(16) 0.0300(8) Uani 1 1 d . . . . .
O3AA O -0.0500(3) 0.3954(2) 0.09739(17) 0.0352(9) Uani 1 1 d . . . . .
O4 O 0.3499(3) 0.1535(2) 0.30527(17) 0.0332(8) Uani 1 1 d . . . . .
O7 O -0.1190(3) 0.3706(2) 0.18256(18) 0.0388(9) Uani 1 1 d . . . . .
O9 O 0.1764(3) 0.5718(2) 0.23183(18) 0.0401(9) Uani 1 1 d . . . . .
O10 O 0.0919(3) 0.5497(2) 0.31184(16) 0.0358(9) Uani 1 1 d . . . . .
O5 O 0.2169(3) 0.0831(2) 0.20856(17) 0.0318(8) Uani 1 1 d . . . . .
O8 O 0.0493(3) 0.4470(2) 0.20703(17) 0.0390(9) Uani 1 1 d . . . . .
C6 C -0.1165(4) 0.0835(4) 0.3208(3) 0.0387(13) Uani 1 1 d . . . . .
C4BA C -0.2049(4) 0.0541(4) 0.2869(3) 0.0453(15) Uani 1 1 d . . . . .
H4BA H -0.25 0.0572 0.3069 0.054 Uiso 1 1 calc R U . . .
C4 C -0.2269(4) 0.0206(4) 0.2244(4) 0.0544(18) Uani 1 1 d . . . . .
H4 H -0.2862 0.0013 0.203 0.065 Uiso 1 1 calc R U . . .
C2 C -0.0721(4) 0.0434(4) 0.2243(3) 0.0483(16) Uani 1 1 d . . . . .
C1 C -0.0521(4) 0.0773(3) 0.2879(3) 0.0352(12) Uani 1 1 d . . . . .
C7 C 0.0004(5) 0.0320(5) 0.1904(3) 0.062(2) Uani 1 1 d . . . . .
H7 H 0.0535 0.0722 0.2159 0.075 Uiso 1 1 calc R U . . .
C3 C -0.1615(5) 0.0158(5) 0.1938(4) 0.0575(19) Uani 1 1 d . . . . .
H3 H -0.1774 -0.0065 0.1517 0.069 Uiso 1 1 calc R U . . .
C8 C -0.0210(7) 0.0438(6) 0.1299(5) 0.078(3) Uani 1 1 d . . . . .
H8A H -0.0657 0.0002 0.101 0.118 Uiso 1 1 calc R U . . .
H8B H 0.0317 0.0481 0.1155 0.118 Uiso 1 1 calc R U . . .
H8C H -0.0426 0.0906 0.1348 0.118 Uiso 1 1 calc R U . . .
C13 C 0.1438(4) 0.1739(4) 0.4565(3) 0.0384(13) Uani 1 1 d . . . . .
C30 C 0.5017(4) 0.1935(4) 0.3025(3) 0.0398(13) Uani 1 1 d . . . . .
C26 C 0.4461(4) 0.2643(4) 0.3884(3) 0.0449(15) Uani 1 1 d . . . . .
C10 C -0.0952(4) 0.1206(4) 0.3894(3) 0.0448(15) Uani 1 1 d . . . . .
H10 H -0.0306 0.1392 0.4043 0.054 Uiso 1 1 calc R U . . .
C31 C 0.3737(4) 0.2742(5) 0.4218(3) 0.0525(18) Uani 1 1 d . . . . .
H31 H 0.32 0.2348 0.3963 0.063 Uiso 1 1 calc R U . . .
C14 C 0.1281(5) 0.2324(4) 0.5037(3) 0.0440(14) Uani 1 1 d . . . . .
C22 C 0.1608(5) 0.0333(4) 0.4057(4) 0.0521(18) Uani 1 1 d . . . . .
H22 H 0.1781 0.056 0.3767 0.063 Uiso 1 1 calc R U . . .
C18 C 0.1360(5) 0.0960(4) 0.4543(3) 0.0491(16) Uani 1 1 d . . . . .
C25 C 0.4318(4) 0.2045(3) 0.3314(3) 0.0348(12) Uani 1 1 d . . . . .
C33 C 0.3976(6) 0.2616(6) 0.4818(4) 0.069(2) Uani 1 1 d . . . . .
H33A H 0.4185 0.2144 0.4758 0.104 Uiso 1 1 calc R U . . .
H33B H 0.346 0.2577 0.4974 0.104 Uiso 1 1 calc R U . . .
H33C H 0.4434 0.3047 0.5102 0.104 Uiso 1 1 calc R U . . .
C12 C -0.1361(5) 0.1902(4) 0.4106(3) 0.0482(16) Uani 1 1 d . . . . .
H12A H -0.1173 0.2278 0.393 0.072 Uiso 1 1 calc R U . . .
H12B H -0.1171 0.2134 0.454 0.072 Uiso 1 1 calc R U . . .
H12C H -0.1997 0.1736 0.3981 0.072 Uiso 1 1 calc R U . . .
C11 C -0.1227(7) 0.0622(5) 0.4190(4) 0.068(2) Uani 1 1 d . . . . .
H11A H -0.1861 0.0438 0.4064 0.102 Uiso 1 1 calc R U . . .
H11B H -0.1043 0.087 0.4624 0.102 Uiso 1 1 calc R U . . .
H11C H -0.095 0.0191 0.407 0.102 Uiso 1 1 calc R U . . .
C19 C 0.1452(5) 0.3172(4) 0.5084(3) 0.0520(17) Uani 1 1 d . . . . .
H19 H 0.1638 0.3202 0.4724 0.062 Uiso 1 1 calc R U . . .
C17 C 0.1037(6) 0.0776(5) 0.4999(4) 0.064(2) Uani 1 1 d . . . . .
H17 H 0.0941 0.0265 0.4987 0.076 Uiso 1 1 calc R U . . .
C20 C 0.0616(5) 0.3496(4) 0.5101(3) 0.0546(18) Uani 1 1 d . . . . .
H20A H 0.0162 0.3205 0.4734 0.082 Uiso 1 1 calc R U . . .
H20B H 0.0751 0.4033 0.5136 0.082 Uiso 1 1 calc R U . . .
H20C H 0.0408 0.3455 0.5443 0.082 Uiso 1 1 calc R U . . .
C27 C 0.5296(4) 0.3130(5) 0.4142(3) 0.0560(19) Uani 1 1 d . . . . .
H27 H 0.5402 0.3522 0.4516 0.067 Uiso 1 1 calc R U . . .
C24 C 0.0819(7) -0.0361(4) 0.3709(4) 0.067(2) Uani 1 1 d . . . . .
H24A H 0.0675 -0.0625 0.3976 0.101 Uiso 1 1 calc R U . . .
H24B H 0.0974 -0.0714 0.3376 0.101 Uiso 1 1 calc R U . . .
H24C H 0.0315 -0.018 0.3556 0.101 Uiso 1 1 calc R U . . .
C21 C 0.2210(6) 0.3668(6) 0.5645(4) 0.074(3) Uani 1 1 d . . . . .
H21A H 0.2025 0.3683 0.6006 0.111 Uiso 1 1 calc R U . . .
H21B H 0.2358 0.4187 0.5642 0.111 Uiso 1 1 calc R U . . .
H21C H 0.2722 0.3445 0.5638 0.111 Uiso 1 1 calc R U . . .
C15 C 0.0981(5) 0.2101(5) 0.5486(3) 0.0568(19) Uani 1 1 d . . . . .
H15 H 0.0863 0.2476 0.5805 0.068 Uiso 1 1 calc R U . . .
C28 C 0.5982(5) 0.3048(5) 0.3856(3) 0.059(2) Uani 1 1 d . . . . .
H28 H 0.6535 0.3389 0.4034 0.071 Uiso 1 1 calc R U . . .
C32 C 0.3523(6) 0.3530(6) 0.4316(4) 0.075(3) Uani 1 1 d . . . . .
H32A H 0.4031 0.3927 0.4581 0.112 Uiso 1 1 calc R U . . .
H32B H 0.303 0.3561 0.4497 0.112 Uiso 1 1 calc R U . . .
H32C H 0.3371 0.3603 0.3934 0.112 Uiso 1 1 calc R U . . .
C16 C 0.0858(7) 0.1347(6) 0.5469(4) 0.069(2) Uani 1 1 d . . . . .
H16 H 0.0654 0.1216 0.5771 0.083 Uiso 1 1 calc R U . . .
C23 C 0.2389(7) 0.0076(7) 0.4337(5) 0.082(3) Uani 1 1 d . . . . .
H23A H 0.2869 0.0521 0.456 0.123 Uiso 1 1 calc R U . . .
H23B H 0.2574 -0.0282 0.4024 0.123 Uiso 1 1 calc R U . . .
H23C H 0.2224 -0.0174 0.4608 0.123 Uiso 1 1 calc R U . . .
C29 C 0.5834(4) 0.2452(4) 0.3304(3) 0.0493(16) Uani 1 1 d . . . . .
H29 H 0.6297 0.2397 0.3115 0.059 Uiso 1 1 calc R U . . .
C9 C 0.0238(9) -0.0435(8) 0.1849(6) 0.103(4) Uani 1 1 d . . . . .
H9A H 0.0397 -0.0472 0.2245 0.154 Uiso 1 1 calc R U . . .
H9B H 0.0732 -0.0475 0.167 0.154 Uiso 1 1 calc R U . . .
H9C H -0.0262 -0.0849 0.1598 0.154 Uiso 1 1 calc R U . . .
C37 C 0.2587(4) 0.0344(3) 0.1720(2) 0.0339(12) Uani 1 1 d . . . . .
C38 C 0.2653(4) 0.0422(3) 0.1164(3) 0.0398(13) Uani 1 1 d . . . . .
C40 C 0.3472(5) -0.0620(4) 0.1019(3) 0.0492(16) Uani 1 1 d . . . . .
H40 H 0.3787 -0.093 0.0792 0.059 Uiso 1 1 calc R U . . .
C39 C 0.3121(4) -0.0069(4) 0.0825(3) 0.0450(15) Uani 1 1 d . . . . .
H39 H 0.3196 -0.0022 0.0462 0.054 Uiso 1 1 calc R U . . .
C42 C 0.2892(4) -0.0231(3) 0.1914(3) 0.0369(12) Uani 1 1 d . . . . .
C41 C 0.3347(4) -0.0703(4) 0.1551(3) 0.0452(15) Uani 1 1 d . . . . .
H41 H 0.357 -0.1081 0.1675 0.054 Uiso 1 1 calc R U . . .
C34 C 0.4879(4) 0.1285(4) 0.2411(3) 0.0441(15) Uani 1 1 d . . . . .
H34 H 0.4265 0.0985 0.2292 0.053 Uiso 1 1 calc R U . . .
C35 C 0.5005(5) 0.1620(5) 0.1917(3) 0.0551(18) Uani 1 1 d . . . . .
H35A H 0.4585 0.1938 0.1875 0.083 Uiso 1 1 calc R U . . .
H35B H 0.4911 0.1203 0.1539 0.083 Uiso 1 1 calc R U . . .
H35C H 0.5597 0.1931 0.2028 0.083 Uiso 1 1 calc R U . . .
C36 C 0.5502(4) 0.0725(4) 0.2460(4) 0.0521(17) Uani 1 1 d . . . . .
H36A H 0.6109 0.1003 0.2566 0.078 Uiso 1 1 calc R U . . .
H36B H 0.5378 0.0308 0.2077 0.078 Uiso 1 1 calc R U . . .
H36C H 0.5407 0.0516 0.2767 0.078 Uiso 1 1 calc R U . . .
C63 C -0.1723(4) 0.3065(3) 0.3039(3) 0.0345(12) Uani 1 1 d . . . . .
H63 H -0.1616 0.3249 0.3459 0.041 Uiso 1 1 calc R U . . .
C62 C -0.1383(4) 0.3542(3) 0.2753(3) 0.0323(11) Uani 1 1 d . . . . .
C47 C 0.3618(5) -0.0257(4) 0.2942(3) 0.0466(15) Uani 1 1 d . . . . .
H47A H 0.3947 -0.0622 0.2764 0.07 Uiso 1 1 calc R U . . .
H47B H 0.3495 -0.0342 0.3297 0.07 Uiso 1 1 calc R U . . .
H47C H 0.396 0.0263 0.3055 0.07 Uiso 1 1 calc R U . . .
C54 C -0.1352(5) 0.3070(3) -0.0013(3) 0.0397(13) Uani 1 1 d . . . . .
C64 C -0.2219(4) 0.2319(4) 0.2706(3) 0.0383(13) Uani 1 1 d . . . . .
H64 H -0.2424 0.2002 0.2907 0.046 Uiso 1 1 calc R U . . .
C66 C -0.2085(4) 0.2503(4) 0.1770(3) 0.0409(13) Uani 1 1 d . . . . .
C69 C -0.0473(5) 0.4536(4) 0.3793(3) 0.0504(17) Uani 1 1 d . . . . .
H69C H -0.0968 0.4496 0.397 0.076 Uiso 1 1 calc R U . . .
H69B H -0.0107 0.5053 0.3981 0.076 Uiso 1 1 calc R U . . .
H69A H -0.013 0.4169 0.3856 0.076 Uiso 1 1 calc R U . . .
C61 C -0.1552(4) 0.3240(3) 0.2116(2) 0.0323(11) Uani 1 1 d . . . . .
C59 C -0.0874(6) 0.1780(4) -0.0272(3) 0.0517(17) Uani 1 1 d . . . . .
H59A H -0.105 0.1684 0.0065 0.078 Uiso 1 1 calc R U . . .
H59B H -0.0381 0.1549 -0.0344 0.078 Uiso 1 1 calc R U . . .
H59C H -0.1363 0.1556 -0.0627 0.078 Uiso 1 1 calc R U . . .
C65 C -0.2414(4) 0.2040(4) 0.2082(3) 0.0451(15) Uani 1 1 d . . . . .
H65 H -0.2765 0.1543 0.1866 0.054 Uiso 1 1 calc R U . . .
C58 C -0.0600(5) 0.2664(4) -0.0126(3) 0.0445(15) Uani 1 1 d . . . . .
H58 H -0.0113 0.2881 0.0245 0.053 Uiso 1 1 calc R U . . .
C48 C 0.2158(5) -0.1176(4) 0.2324(3) 0.0489(15) Uani 1 1 d . . . . .
H48A H 0.1629 -0.1243 0.2019 0.073 Uiso 1 1 calc R U . . .
H48B H 0.2 -0.1225 0.268 0.073 Uiso 1 1 calc R U . . .
H48C H 0.2476 -0.1567 0.2172 0.073 Uiso 1 1 calc R U . . .
C43 C 0.2192(5) 0.0952(4) 0.0903(3) 0.0415(13) Uani 1 1 d . . . . .
H43 H 0.1897 0.1235 0.1198 0.05 Uiso 1 1 calc R U . . .
C52 C -0.2829(5) 0.3224(5) -0.0395(3) 0.0540(17) Uani 1 1 d . . . . .
H52 H -0.3358 0.3054 -0.0699 0.065 Uiso 1 1 calc R U . . .
C49 C -0.1272(4) 0.3704(4) 0.0513(2) 0.0382(13) Uani 1 1 d . . . . .
C46 C 0.2748(4) -0.0368(3) 0.2486(3) 0.0367(12) Uani 1 1 d . . . . .
H46 H 0.2431 0.0017 0.2679 0.044 Uiso 1 1 calc R U . . .
C44 C 0.2849(6) 0.1547(5) 0.0785(4) 0.0581(19) Uani 1 1 d . . . . .
H44A H 0.3295 0.1843 0.1155 0.087 Uiso 1 1 calc R U . . .
H44B H 0.2538 0.189 0.0645 0.087 Uiso 1 1 calc R U . . .
H44C H 0.3125 0.1281 0.0483 0.087 Uiso 1 1 calc R U . . .
C50 C -0.1940(5) 0.4119(4) 0.0591(3) 0.0436(14) Uani 1 1 d . . . . .
C67 C -0.0812(5) 0.4361(4) 0.3116(3) 0.0476(16) Uani 1 1 d . . . . .
H67 H -0.0293 0.4421 0.2952 0.057 Uiso 1 1 calc R U . . .
C55 C -0.1804(5) 0.4871(4) 0.1141(3) 0.0482(16) Uani 1 1 d . . . . .
H55 H -0.1347 0.4842 0.147 0.058 Uiso 1 1 calc R U . . .
C53 C -0.2145(5) 0.2838(4) -0.0461(3) 0.0501(16) Uani 1 1 d . . . . .
H53 H -0.2218 0.2415 -0.0813 0.06 Uiso 1 1 calc R U . . .
C60 C -0.0252(5) 0.2830(4) -0.0643(3) 0.0532(17) Uani 1 1 d . . . . .
H60A H -0.0712 0.2605 -0.1015 0.08 Uiso 1 1 calc R U . . .
H60B H 0.0253 0.2606 -0.069 0.08 Uiso 1 1 calc R U . . .
H60C H -0.0082 0.3382 -0.0547 0.08 Uiso 1 1 calc R U . . .
C68 C -0.1313(8) 0.4974(5) 0.3035(4) 0.076(3) Uani 1 1 d . . . . .
H68A H -0.1431 0.494 0.2618 0.113 Uiso 1 1 calc R U . . .
H68B H -0.0961 0.5481 0.329 0.113 Uiso 1 1 calc R U . . .
H68C H -0.1865 0.4889 0.3145 0.113 Uiso 1 1 calc R U . . .
C45 C 0.1478(5) 0.0456(5) 0.0318(3) 0.0576(18) Uani 1 1 d . . . . .
H45A H 0.1759 0.022 0.0008 0.086 Uiso 1 1 calc R U . . .
H45B H 0.1125 0.078 0.0187 0.086 Uiso 1 1 calc R U . . .
H45C H 0.1105 0.0058 0.0394 0.086 Uiso 1 1 calc R U . . .
C56 C -0.1435(10) 0.5571(5) 0.0995(4) 0.099(4) Uani 1 1 d . . . . .
H56A H -0.0922 0.549 0.0843 0.149 Uiso 1 1 calc R U . . .
H56B H -0.1269 0.6026 0.1356 0.149 Uiso 1 1 calc R U . . .
H56C H -0.1879 0.5642 0.0693 0.149 Uiso 1 1 calc R U . . .
C51 C -0.2725(5) 0.3868(4) 0.0126(3) 0.0505(16) Uani 1 1 d . . . . .
H51 H -0.3181 0.4131 0.0165 0.061 Uiso 1 1 calc R U . . .
C57 C -0.2625(8) 0.4942(7) 0.1370(6) 0.109(5) Uani 1 1 d . . . . .
H57A H -0.3053 0.5066 0.1091 0.163 Uiso 1 1 calc R U . . .
H57B H -0.2471 0.5348 0.1761 0.163 Uiso 1 1 calc R U . . .
H57C H -0.2874 0.4458 0.1405 0.163 Uiso 1 1 calc R U . . .
C73 C 0.2522(5) 0.5832(3) 0.2128(3) 0.0430(14) Uani 1 1 d . . . . .
C72 C -0.3250(6) 0.2408(6) 0.0865(4) 0.072(3) Uani 1 1 d . . . . .
H72A H -0.3708 0.2107 0.0966 0.109 Uiso 1 1 calc R U . . .
H72B H -0.3389 0.2286 0.0434 0.109 Uiso 1 1 calc R U . . .
H72C H -0.3213 0.2952 0.1063 0.109 Uiso 1 1 calc R U . . .
C71 C -0.2357(7) 0.1360(6) 0.0783(4) 0.081(3) Uani 1 1 d . . . . .
H71A H -0.1799 0.125 0.0936 0.122 Uiso 1 1 calc R U . . .
H71B H -0.2465 0.1236 0.0353 0.122 Uiso 1 1 calc R U . . .
H71C H -0.2826 0.1053 0.087 0.122 Uiso 1 1 calc R U . . .
C70 C -0.2327(5) 0.2207(5) 0.1082(3) 0.061(2) Uani 1 1 d . . . . .
H70 H -0.1879 0.2503 0.0957 0.073 Uiso 1 1 calc R U . . .
C74 C 0.2508(6) 0.5408(4) 0.1518(3) 0.0537(18) Uani 1 1 d . . . . .
C75 C 0.3264(6) 0.5571(5) 0.1324(3) 0.063(2) Uani 1 1 d . . . . .
H75 H 0.3265 0.5311 0.0925 0.075 Uiso 1 1 calc R U . . .
C78 C 0.3277(5) 0.6397(4) 0.2533(3) 0.0470(15) Uani 1 1 d . . . . .
C82 C 0.3285(5) 0.6875(4) 0.3177(3) 0.0435(14) Uani 1 1 d . . . . .
H82 H 0.274 0.6658 0.3264 0.052 Uiso 1 1 calc R U . . .
C79 C 0.1668(6) 0.4834(4) 0.1078(3) 0.0570(19) Uani 1 1 d . . . . .
H79 H 0.1308 0.4659 0.1322 0.068 Uiso 1 1 calc R U . . .
C83 C 0.4058(6) 0.6861(6) 0.3645(3) 0.064(2) Uani 1 1 d . . . . .
H83A H 0.4041 0.6335 0.3627 0.096 Uiso 1 1 calc R U . . .
H83B H 0.4027 0.7173 0.4041 0.096 Uiso 1 1 calc R U . . .
H83C H 0.4601 0.7067 0.3567 0.096 Uiso 1 1 calc R U . . .
C80 C 0.1145(6) 0.5228(5) 0.0743(4) 0.069(2) Uani 1 1 d . . . . .
H80A H 0.0953 0.5627 0.1022 0.103 Uiso 1 1 calc R U . . .
H80B H 0.0636 0.4858 0.0453 0.103 Uiso 1 1 calc R U . . .
H80C H 0.1504 0.5459 0.0535 0.103 Uiso 1 1 calc R U . . .
C77 C 0.4027(6) 0.6521(5) 0.2311(4) 0.0572(18) Uani 1 1 d . . . . .
H77 H 0.4538 0.6882 0.2567 0.069 Uiso 1 1 calc R U . . .
C76 C 0.4019(6) 0.6112(5) 0.1711(4) 0.062(2) Uani 1 1 d . . . . .
H76 H 0.4521 0.6204 0.1572 0.074 Uiso 1 1 calc R U . . .
C84 C 0.3281(7) 0.7715(5) 0.3231(4) 0.072(2) Uani 1 1 d . . . . .
H84A H 0.3797 0.7933 0.313 0.108 Uiso 1 1 calc R U . . .
H84B H 0.3288 0.8013 0.3639 0.108 Uiso 1 1 calc R U . . .
H84C H 0.2755 0.7728 0.2957 0.108 Uiso 1 1 calc R U . . .
C81 C 0.1871(8) 0.4100(6) 0.0644(5) 0.090(3) Uani 1 1 d . . . . .
H81A H 0.2276 0.4255 0.0429 0.136 Uiso 1 1 calc R U . . .
H81B H 0.1329 0.3776 0.0359 0.136 Uiso 1 1 calc R U . . .
H81C H 0.2134 0.3814 0.0876 0.136 Uiso 1 1 calc R U . . .
C86 C 0.0920(5) 0.6848(3) 0.3349(3) 0.0439(14) Uani 1 1 d . . . . .
N1A N 0.5175(8) 0.4557(7) 0.2519(5) 0.047(3) Uiso 0.502(13) 1 d . . P A 4
H1A H 0.5778 0.4884 0.2653 0.056 Uiso 0.502(13) 1 calc R U P A 4
C85 C 0.1194(4) 0.6264(3) 0.3532(2) 0.0338(12) Uani 1 1 d . . . . .
C91 C 0.0266(4) 0.6686(3) 0.2737(3) 0.0390(13) Uani 1 1 d . . . . .
H91 H 0.0117 0.6125 0.2512 0.047 Uiso 1 1 calc R U . . .
C90 C 0.1729(4) 0.6404(3) 0.4121(3) 0.0397(13) Uani 1 1 d . . . . .
C87 C 0.1242(6) 0.7627(4) 0.3766(3) 0.0536(17) Uani 1 1 d . . . . .
H87 H 0.1073 0.8034 0.3657 0.064 Uiso 1 1 calc R U . . .
C93 C 0.0662(6) 0.7099(5) 0.2350(4) 0.0582(19) Uani 1 1 d . . . . .
H93A H 0.0694 0.7647 0.2519 0.087 Uiso 1 1 calc R U . . .
H93B H 0.0291 0.6895 0.1943 0.087 Uiso 1 1 calc R U . . .
H93C H 0.1248 0.7013 0.2347 0.087 Uiso 1 1 calc R U . . .
C94 C 0.1925(5) 0.5749(4) 0.4340(3) 0.0433(14) Uani 1 1 d . . . . .
H94 H 0.159 0.5256 0.4023 0.052 Uiso 1 1 calc R U . . .
C92 C -0.0588(5) 0.6938(4) 0.2849(3) 0.0544(17) Uani 1 1 d . . . . .
H92A H -0.0839 0.6662 0.3078 0.082 Uiso 1 1 calc R U . . .
H92B H -0.1006 0.6824 0.2467 0.082 Uiso 1 1 calc R U . . .
H92C H -0.0453 0.7487 0.3072 0.082 Uiso 1 1 calc R U . . .
C96 C 0.1626(6) 0.5805(5) 0.4926(3) 0.0566(19) Uani 1 1 d . . . . .
H96A H 0.1964 0.6275 0.5247 0.085 Uiso 1 1 calc R U . . .
H96B H 0.1724 0.5365 0.5037 0.085 Uiso 1 1 calc R U . . .
H96C H 0.1006 0.5809 0.4856 0.085 Uiso 1 1 calc R U . . .
C95 C 0.2911(6) 0.5747(6) 0.4436(3) 0.064(2) Uani 1 1 d . . . . .
H95A H 0.3039 0.5536 0.405 0.095 Uiso 1 1 calc R U . . .
H95B H 0.3058 0.5435 0.4677 0.095 Uiso 1 1 calc R U . . .
H95C H 0.3256 0.627 0.4642 0.095 Uiso 1 1 calc R U . . .
C88 C 0.1803(6) 0.7784(4) 0.4330(3) 0.060(2) Uani 1 1 d . . . . .
H88 H 0.2032 0.8297 0.459 0.072 Uiso 1 1 calc R U . . .
C89 C 0.2024(5) 0.7188(4) 0.4507(3) 0.0512(17) Uani 1 1 d . . . . .
H89 H 0.2382 0.7305 0.4895 0.061 Uiso 1 1 calc R U . . .
C11B C 0.4706(14) 0.4855(14) 0.2993(9) 0.077(4) Uiso 0.502(13) 1 d D . P A 4
H11D H 0.414 0.4486 0.2871 0.093 Uiso 0.502(13) 1 calc R U P A 4
H11E H 0.457 0.5333 0.2954 0.093 Uiso 0.502(13) 1 calc R U P A 4
C12B C 0.5052(15) 0.5032(13) 0.3664(9) 0.077(4) Uiso 0.502(13) 1 d D . P A 4
H12D H 0.5375 0.4651 0.3725 0.116 Uiso 0.502(13) 1 calc R U P A 4
H12E H 0.4563 0.5016 0.3848 0.116 Uiso 0.502(13) 1 calc R U P A 4
H12F H 0.5439 0.554 0.3846 0.116 Uiso 0.502(13) 1 calc R U P A 4
C98B C 0.4013(15) 0.3836(13) 0.1592(11) 0.072(5) Uiso 0.502(13) 1 d . . P A 4
H98A H 0.3715 0.3953 0.1254 0.107 Uiso 0.502(13) 1 calc R U P A 4
H98B H 0.3617 0.3792 0.1844 0.107 Uiso 0.502(13) 1 calc R U P A 4
H98C H 0.4191 0.3353 0.1447 0.107 Uiso 0.502(13) 1 calc R U P A 4
C10B C 0.637(2) 0.412(2) 0.2718(16) 0.132(11) Uiso 0.502(13) 1 d . . P A 4
H10A H 0.6681 0.3703 0.2647 0.197 Uiso 0.502(13) 1 calc R U P A 4
H10B H 0.6652 0.4503 0.3111 0.197 Uiso 0.502(13) 1 calc R U P A 4
H10C H 0.6386 0.4349 0.2413 0.197 Uiso 0.502(13) 1 calc R U P A 4
C97B C 0.4845(17) 0.4496(14) 0.1967(11) 0.091(6) Uiso 0.502(13) 1 d . . P A 4
H97A H 0.5307 0.4426 0.1753 0.109 Uiso 0.502(13) 1 calc R U P A 4
H97B H 0.4696 0.4986 0.1973 0.109 Uiso 0.502(13) 1 calc R U P A 4
N3 N 0.6698(10) 0.8150(9) 0.2990(7) 0.067(4) Uiso 0.5 1 d . . P . .
H3A H 0.6858 0.7656 0.298 0.08 Uiso 0.5 1 calc R U P . .
C106 C 0.5594(17) 0.8561(15) 0.2304(12) 0.097(7) Uiso 0.5 1 d . . P . .
H10D H 0.4987 0.8297 0.2101 0.145 Uiso 0.5 1 calc R U P . .
H10E H 0.5831 0.883 0.2065 0.145 Uiso 0.5 1 calc R U P . .
H10F H 0.5622 0.8928 0.2695 0.145 Uiso 0.5 1 calc R U P . .
C103 C 0.6210(14) 0.8342(13) 0.3440(9) 0.079(5) Uiso 0.5 1 d . . P . .
H10G H 0.5621 0.8003 0.3275 0.095 Uiso 0.5 1 calc R U P . .
H10H H 0.6138 0.887 0.3507 0.095 Uiso 0.5 1 calc R U P . .
C105 C 0.6104(18) 0.8005(16) 0.2379(12) 0.103(7) Uiso 0.5 1 d . . P . .
H10I H 0.6471 0.795 0.2093 0.124 Uiso 0.5 1 calc R U P . .
H10J H 0.5692 0.7508 0.2259 0.124 Uiso 0.5 1 calc R U P . .
C104 C 0.6589(16) 0.8289(14) 0.4036(11) 0.091(6) Uiso 0.5 1 d . . P . .
H10K H 0.6739 0.7792 0.3977 0.137 Uiso 0.5 1 calc R U P . .
H10L H 0.616 0.8344 0.4273 0.137 Uiso 0.5 1 calc R U P . .
H10M H 0.7114 0.8695 0.4245 0.137 Uiso 0.5 1 calc R U P . .
N2A N 0.6715(10) 0.6304(8) 0.2867(7) 0.026(3) Uiso 0.342(8) 1 d . . P B 1
O11A O 0.7313(10) 0.6828(8) 0.2905(6) 0.051(4) Uiso 0.342(8) 1 d . . P B 1
O12A O 0.6795(9) 0.5632(8) 0.2795(6) 0.045(3) Uiso 0.342(8) 1 d . . P B 1
O13A O 0.5932(12) 0.6411(10) 0.2861(8) 0.064(4) Uiso 0.342(8) 1 d . . P B 1
C109 C -0.4944(11) -0.0418(10) 0.0023(8) 0.134(2) Uani 1 1 d . . . . .
H10V H -0.553 -0.0692 0.0003 0.16 Uiso 1 1 calc R U . . .
H10W H -0.4795 -0.07 -0.0346 0.16 Uiso 1 1 calc R U . . .
C111 C -0.4316(11) -0.1324(11) 0.0533(8) 0.134(2) Uani 1 1 d . . . . .
H11H H -0.4445 -0.1673 0.0121 0.2 Uiso 1 1 calc R U . . .
H11I H -0.4764 -0.1476 0.072 0.2 Uiso 1 1 calc R U . . .
H11J H -0.3746 -0.1342 0.0753 0.2 Uiso 1 1 calc R U . . .
C110 C -0.4305(11) -0.0525(11) 0.0541(8) 0.134(2) Uani 1 1 d . . . . .
H11K H -0.3707 -0.029 0.0551 0.16 Uiso 1 1 calc R U . . .
H11L H -0.4426 -0.0232 0.0919 0.16 Uiso 1 1 calc R U . . .
C114 C 0.4801(11) 0.9868(11) 0.5200(8) 0.134(2) Uani 1 1 d . . . . .
H11M H 0.5208 1.016 0.5594 0.16 Uiso 1 1 calc R U . . .
H11N H 0.4282 1.0092 0.5199 0.16 Uiso 1 1 calc R U . . .
C112 C 0.4107(10) 0.8983(11) 0.5680(8) 0.134(2) Uani 1 1 d . . . . .
H11O H 0.4427 0.9316 0.6084 0.2 Uiso 1 1 calc R U . . .
H11P H 0.4116 0.8452 0.5635 0.2 Uiso 1 1 calc R U . . .
H11Q H 0.3503 0.904 0.5607 0.2 Uiso 1 1 calc R U . . .
C113 C 0.4528(11) 0.9200(11) 0.5240(8) 0.134(2) Uani 1 1 d . . . . .
H11R H 0.5044 0.8972 0.5251 0.16 Uiso 1 1 calc R U . . .
H11S H 0.4119 0.8899 0.4848 0.16 Uiso 1 1 calc R U . . .
C99A C 0.5589(12) 0.3871(10) 0.2525(8) 0.060(4) Uiso 0.498(13) 1 d . . P A 3
H99C H 0.6024 0.424 0.2883 0.073 Uiso 0.498(13) 1 calc R U P A 3
H99D H 0.5465 0.341 0.2632 0.073 Uiso 0.498(13) 1 calc R U P A 3
C98A C 0.425(2) 0.3679(17) 0.1487(14) 0.099(9) Uiso 0.498(13) 1 d . . P A 3
H98D H 0.4036 0.3812 0.1138 0.149 Uiso 0.498(13) 1 calc R U P A 3
H98E H 0.3862 0.3214 0.1464 0.149 Uiso 0.498(13) 1 calc R U P A 3
H98F H 0.4838 0.3592 0.1498 0.149 Uiso 0.498(13) 1 calc R U P A 3
C97A C 0.4271(14) 0.4338(12) 0.2057(9) 0.070(5) Uiso 0.498(13) 1 d . . P A 3
H97C H 0.3677 0.4436 0.2018 0.084 Uiso 0.498(13) 1 calc R U P A 3
H97D H 0.4657 0.48 0.2062 0.084 Uiso 0.498(13) 1 calc R U P A 3
C10A C 0.6155(14) 0.3643(13) 0.2194(10) 0.076(5) Uiso 0.498(13) 1 d . . P A 3
H10S H 0.5848 0.3442 0.1771 0.113 Uiso 0.498(13) 1 calc R U P A 3
H10T H 0.6393 0.3244 0.2302 0.113 Uiso 0.498(13) 1 calc R U P A 3
H10U H 0.663 0.4078 0.227 0.113 Uiso 0.498(13) 1 calc R U P A 3
N1B N 0.4572(9) 0.4258(9) 0.2689(6) 0.060(4) Uiso 0.498(13) 1 d . . P A 3
H1B H 0.4141 0.3825 0.2698 0.072 Uiso 0.498(13) 1 calc R U P A 3
C12A C 0.4816(17) 0.4896(15) 0.3864(11) 0.091(7) Uiso 0.498(13) 1 d . . P A 3
H12G H 0.4287 0.4564 0.3864 0.109 Uiso 0.498(13) 1 calc R U P A 3
H12H H 0.4863 0.5417 0.4129 0.109 Uiso 0.498(13) 1 calc R U P A 3
H12I H 0.5325 0.4711 0.4002 0.109 Uiso 0.498(13) 1 calc R U P A 3
O11B O 0.5790(19) 0.5432(17) 0.1754(13) 0.043(7) Uiso 0.158(8) 1 d . . P B 2
N2B N 0.615(2) 0.6115(19) 0.2096(14) 0.037(7) Uiso 0.158(8) 1 d . . P B 2
O12B O 0.629(2) 0.664(2) 0.1881(16) 0.061(9) Uiso 0.158(8) 1 d . . P B 2
O13B O 0.647(3) 0.629(3) 0.267(2) 0.066(11) Uiso 0.158(8) 1 d . . P B 2
C107 C 0.751(2) 0.8710(19) 0.3129(14) 0.119(9) Uiso 0.5 1 d . . P . .
H10N H 0.7858 0.8789 0.3534 0.142 Uiso 0.5 1 calc R U P . .
H10O H 0.7378 0.9203 0.3129 0.142 Uiso 0.5 1 calc R U P . .
C108 C 0.811(2) 0.845(2) 0.2653(16) 0.145(12) Uiso 0.5 1 d . . P . .
H10P H 0.8317 0.8876 0.2537 0.217 Uiso 0.5 1 calc R U P . .
H10Q H 0.7749 0.8022 0.23 0.217 Uiso 0.5 1 calc R U P . .
H10R H 0.8602 0.8284 0.284 0.217 Uiso 0.5 1 calc R U P . .
C11A C 0.478(2) 0.4890(18) 0.3289(15) 0.107(8) Uiso 0.498(13) 1 d . . P A 3
H11F H 0.5352 0.5195 0.3323 0.128 Uiso 0.498(13) 1 calc R U P A 3
H11G H 0.4357 0.5211 0.3229 0.128 Uiso 0.498(13) 1 calc R U P A 3
C99B C 0.5230(15) 0.3735(13) 0.2685(10) 0.078(5) Uiso 0.502(13) 1 d . . P A 4
H99A H 0.4939 0.3248 0.2356 0.094 Uiso 0.502(13) 1 calc R U P A 4
H99B H 0.511 0.3744 0.3068 0.094 Uiso 0.502(13) 1 calc R U P A 4



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
Ag1 S4 2.4015(15) . ?
Ag1 S1 2.4175(16) . ?
Ag1 Ag3 2.9236(13) . ?
Ag1 Ag2 2.9504(12) . ?
Ag2 S2 2.3964(16) . ?
Ag2 S3 2.4203(16) . ?
Ag2 S4 2.9327(18) . ?
Ag2 Ag3 2.9754(9) . ?
Ag3 S1 2.4241(17) . ?
Ag3 S3 2.4355(16) . ?
Si2 O3 1.632(4) . ?
Si2 O5 1.649(4) . ?
Si2 O4 1.653(4) . ?
Si2 S2 2.057(2) . ?
S1 Si1 2.097(2) . ?
Si4 O8 1.604(4) . ?
Si4 O9 1.644(4) . ?
Si4 O10 1.644(4) . ?
Si4 S4 2.062(2) . ?
Si1 O3 1.602(4) . ?
Si1 O2 1.637(4) . ?
Si1 O1 1.638(4) . ?
Si3 O8 1.626(4) . ?
Si3 O3AA 1.641(4) . ?
Si3 O7 1.643(4) . ?
Si3 S3 2.107(2) . ?
O1 C1 1.393(7) . ?
O2 C13 1.404(6) . ?
O3AA C49 1.381(7) . ?
O4 C25 1.381(7) . ?
O7 C61 1.393(7) . ?
O9 C73 1.369(8) . ?
O10 C85 1.402(6) . ?
O5 C37 1.388(6) . ?
C6 C4BA 1.398(9) . ?
C6 C1 1.398(8) . ?
C6 C10 1.519(9) . ?
C4BA C4 1.381(11) . ?
C4BA H4BA 0.93 . ?
C4 C3 1.373(10) . ?
C4 H4 0.93 . ?
C2 C3 1.389(9) . ?
C2 C1 1.405(9) . ?
C2 C7 1.528(9) . ?
C7 C9 1.475(14) . ?
C7 C8 1.518(13) . ?
C7 H7 0.98 . ?
C3 H3 0.93 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C13 C14 1.394(9) . ?
C13 C18 1.415(9) . ?
C30 C29 1.386(9) . ?
C30 C25 1.418(8) . ?
C30 C34 1.536(8) . ?
C26 C27 1.383(9) . ?
C26 C25 1.417(8) . ?
C26 C31 1.516(8) . ?
C10 C12 1.519(9) . ?
C10 C11 1.525(9) . ?
C10 H10 0.98 . ?
C31 C32 1.507(13) . ?
C31 C33 1.514(11) . ?
C31 H31 0.98 . ?
C14 C15 1.405(9) . ?
C14 C19 1.522(10) . ?
C22 C23 1.499(11) . ?
C22 C18 1.528(10) . ?
C22 C24 1.532(13) . ?
C22 H22 0.98 . ?
C18 C17 1.403(8) . ?
C33 H33A 0.96 . ?
C33 H33B 0.96 . ?
C33 H33C 0.96 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C19 C20 1.529(10) . ?
C19 C21 1.537(11) . ?
C19 H19 0.98 . ?
C17 C16 1.392(12) . ?
C17 H17 0.93 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C27 C28 1.388(10) . ?
C27 H27 0.93 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C15 C16 1.372(12) . ?
C15 H15 0.93 . ?
C28 C29 1.387(10) . ?
C28 H28 0.93 . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C16 H16 0.93 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C29 H29 0.93 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C37 C42 1.402(9) . ?
C37 C38 1.407(8) . ?
C38 C39 1.414(8) . ?
C38 C43 1.520(9) . ?
C40 C41 1.380(10) . ?
C40 C39 1.390(11) . ?
C40 H40 0.93 . ?
C39 H39 0.93 . ?
C42 C41 1.411(8) . ?
C42 C46 1.524(8) . ?
C41 H41 0.93 . ?
C34 C35 1.530(10) . ?
C34 C36 1.548(10) . ?
C34 H34 0.98 . ?
C35 H35A 0.96 . ?
C35 H35B 0.96 . ?
C35 H35C 0.96 . ?
C36 H36A 0.96 . ?
C36 H36B 0.96 . ?
C36 H36C 0.96 . ?
C63 C64 1.383(9) . ?
C63 C62 1.386(8) . ?
C63 H63 0.93 . ?
C62 C61 1.408(8) . ?
C62 C67 1.530(9) . ?
C47 C46 1.520(9) . ?
C47 H47A 0.96 . ?
C47 H47B 0.96 . ?
C47 H47C 0.96 . ?
C54 C53 1.388(10) . ?
C54 C49 1.401(8) . ?
C54 C58 1.518(10) . ?
C64 C65 1.375(9) . ?
C64 H64 0.93 . ?
C66 C61 1.395(9) . ?
C66 C65 1.410(8) . ?
C66 C70 1.516(9) . ?
C69 C67 1.522(9) . ?
C69 H69C 0.96 . ?
C69 H69B 0.96 . ?
C69 H69A 0.96 . ?
C59 C58 1.540(9) . ?
C59 H59A 0.96 . ?
C59 H59B 0.96 . ?
C59 H59C 0.96 . ?
C65 H65 0.93 . ?
C58 C60 1.546(9) . ?
C58 H58 0.98 . ?
C48 C46 1.531(9) . ?
C48 H48A 0.96 . ?
C48 H48B 0.96 . ?
C48 H48C 0.96 . ?
C43 C44 1.528(9) . ?
C43 C45 1.534(9) . ?
C43 H43 0.98 . ?
C52 C53 1.387(11) . ?
C52 C51 1.395(11) . ?
C52 H52 0.93 . ?
C49 C50 1.401(9) . ?
C46 H46 0.98 . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.96 . ?
C50 C51 1.400(10) . ?
C50 C55 1.545(9) . ?
C67 C68 1.517(11) . ?
C67 H67 0.98 . ?
C55 C57 1.508(12) . ?
C55 C56 1.513(11) . ?
C55 H55 0.98 . ?
C53 H53 0.93 . ?
C60 H60A 0.96 . ?
C60 H60B 0.96 . ?
C60 H60C 0.96 . ?
C68 H68A 0.96 . ?
C68 H68B 0.96 . ?
C68 H68C 0.96 . ?
C45 H45A 0.96 . ?
C45 H45B 0.96 . ?
C45 H45C 0.96 . ?
C56 H56A 0.96 . ?
C56 H56B 0.96 . ?
C56 H56C 0.96 . ?
C51 H51 0.93 . ?
C57 H57A 0.96 . ?
C57 H57B 0.96 . ?
C57 H57C 0.96 . ?
C73 C78 1.416(10) . ?
C73 C74 1.423(9) . ?
C72 C70 1.585(13) . ?
C72 H72A 0.96 . ?
C72 H72B 0.96 . ?
C72 H72C 0.96 . ?
C71 C70 1.499(14) . ?
C71 H71A 0.96 . ?
C71 H71B 0.96 . ?
C71 H71C 0.96 . ?
C70 H70 0.98 . ?
C74 C75 1.384(11) . ?
C74 C79 1.529(11) . ?
C75 C76 1.385(12) . ?
C75 H75 0.93 . ?
C78 C77 1.403(10) . ?
C78 C82 1.519(9) . ?
C82 C83 1.496(10) . ?
C82 C84 1.526(10) . ?
C82 H82 0.98 . ?
C79 C80 1.466(12) . ?
C79 C81 1.554(12) . ?
C79 H79 0.98 . ?
C83 H83A 0.96 . ?
C83 H83B 0.96 . ?
C83 H83C 0.96 . ?
C80 H80A 0.96 . ?
C80 H80B 0.96 . ?
C80 H80C 0.96 . ?
C77 C76 1.397(11) . ?
C77 H77 0.93 . ?
C76 H76 0.93 . ?
C84 H84A 0.96 . ?
C84 H84B 0.96 . ?
C84 H84C 0.96 . ?
C81 H81A 0.96 . ?
C81 H81B 0.96 . ?
C81 H81C 0.96 . ?
C86 C85 1.384(9) . ?
C86 C87 1.426(9) . ?
C86 C91 1.533(9) . ?
N1A C97B 1.29(3) . ?
N1A C11B 1.48(2) . ?
N1A C99B 1.70(2) . ?
N1A H1A 0.98 . ?
C85 C90 1.422(8) . ?
C91 C92 1.531(10) . ?
C91 C93 1.537(9) . ?
C91 H91 0.98 . ?
C90 C89 1.408(9) . ?
C90 C94 1.515(9) . ?
C87 C88 1.382(11) . ?
C87 H87 0.93 . ?
C93 H93A 0.96 . ?
C93 H93B 0.96 . ?
C93 H93C 0.96 . ?
C94 C95 1.525(11) . ?
C94 C96 1.545(9) . ?
C94 H94 0.98 . ?
C92 H92A 0.96 . ?
C92 H92B 0.96 . ?
C92 H92C 0.96 . ?
C96 H96A 0.96 . ?
C96 H96B 0.96 . ?
C96 H96C 0.96 . ?
C95 H95A 0.96 . ?
C95 H95B 0.96 . ?
C95 H95C 0.96 . ?
C88 C89 1.371(11) . ?
C88 H88 0.93 . ?
C89 H89 0.93 . ?
C11B C12B 1.507(10) . ?
C11B H11D 0.97 . ?
C11B H11E 0.97 . ?
C12B H12D 0.96 . ?
C12B H12E 0.96 . ?
C12B H12F 0.96 . ?
C98B C97B 1.55(3) . ?
C98B H98A 0.96 . ?
C98B H98B 0.96 . ?
C98B H98C 0.96 . ?
C10B C99B 1.81(4) . ?
C10B H10A 0.96 . ?
C10B H10B 0.96 . ?
C10B H10C 0.96 . ?
C97B H97A 0.97 . ?
C97B H97B 0.97 . ?
N3 C103 1.43(2) . ?
N3 C107 1.44(3) . ?
N3 C105 1.50(3) . ?
N3 H3A 0.98 . ?
C106 C105 1.43(3) . ?
C106 H10D 0.96 . ?
C106 H10E 0.96 . ?
C106 H10F 0.96 . ?
C103 C104 1.48(3) . ?
C103 H10G 0.97 . ?
C103 H10H 0.97 . ?
C105 H10I 0.97 . ?
C105 H10J 0.97 . ?
C104 H10K 0.96 . ?
C104 H10L 0.96 . ?
C104 H10M 0.96 . ?
N2A O11A 1.22(2) . ?
N2A O12A 1.23(2) . ?
N2A O13A 1.28(2) . ?
C109 C110 1.53(2) . ?
C109 C109 1.62(3) 2_455 ?
C109 H10V 0.97 . ?
C109 H10W 0.97 . ?
C111 C110 1.47(2) . ?
C111 H11H 0.96 . ?
C111 H11I 0.96 . ?
C111 H11J 0.96 . ?
C110 H11K 0.97 . ?
C110 H11L 0.97 . ?
C114 C113 1.29(2) . ?
C114 C114 1.41(3) 2_676 ?
C114 H11M 0.97 . ?
C114 H11N 0.97 . ?
C112 C113 1.473(19) . ?
C112 H11O 0.96 . ?
C112 H11P 0.96 . ?
C112 H11Q 0.96 . ?
C113 H11R 0.97 . ?
C113 H11S 0.97 . ?
C99A C10A 1.33(3) . ?
C99A N1B 1.91(2) . ?
C99A H99C 0.97 . ?
C99A H99D 0.97 . ?
C98A C97A 1.51(3) . ?
C98A H98D 0.96 . ?
C98A H98E 0.96 . ?
C98A H98F 0.96 . ?
C97A N1B 1.56(2) . ?
C97A H97C 0.97 . ?
C97A H97D 0.97 . ?
C10A H10S 0.96 . ?
C10A H10T 0.96 . ?
C10A H10U 0.96 . ?
N1B C11A 1.49(3) . ?
N1B H1B 0.98 . ?
C12A C11A 1.36(4) . ?
C12A H12G 0.96 . ?
C12A H12H 0.96 . ?
C12A H12I 0.96 . ?
O11B N2B 1.25(4) . ?
N2B O12B 1.24(5) . ?
N2B O13B 1.30(6) . ?
C107 C108 1.61(4) . ?
C107 H10N 0.97 . ?
C107 H10O 0.97 . ?
C108 H10P 0.96 . ?
C108 H10Q 0.96 . ?
C108 H10R 0.96 . ?
C11A H11F 0.97 . ?
C11A H11G 0.97 . ?
C99B H99A 0.97 . ?
C99B H99B 0.97 . ?

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
S4 Ag1 S1 166.37(6) . . ?
S4 Ag1 Ag3 114.20(5) . . ?
S1 Ag1 Ag3 52.96(4) . . ?
S4 Ag1 Ag2 65.52(4) . . ?
S1 Ag1 Ag2 106.42(5) . . ?
Ag3 Ag1 Ag2 60.86(3) . . ?
S2 Ag2 S3 158.83(5) . . ?
S2 Ag2 S4 86.00(6) . . ?
S3 Ag2 S4 113.66(5) . . ?
S2 Ag2 Ag1 84.00(4) . . ?
S3 Ag2 Ag1 102.94(4) . . ?
S4 Ag2 Ag1 48.18(3) . . ?
S2 Ag2 Ag3 119.44(4) . . ?
S3 Ag2 Ag3 52.44(4) . . ?
S4 Ag2 Ag3 98.62(4) . . ?
Ag1 Ag2 Ag3 59.12(3) . . ?
S1 Ag3 S3 155.74(5) . . ?
S1 Ag3 Ag1 52.75(4) . . ?
S3 Ag3 Ag1 103.32(4) . . ?
S1 Ag3 Ag2 105.49(5) . . ?
S3 Ag3 Ag2 51.98(4) . . ?
Ag1 Ag3 Ag2 60.01(3) . . ?
O3 Si2 O5 100.4(2) . . ?
O3 Si2 O4 109.1(2) . . ?
O5 Si2 O4 105.3(2) . . ?
O3 Si2 S2 115.16(16) . . ?
O5 Si2 S2 117.50(16) . . ?
O4 Si2 S2 108.66(16) . . ?
Si2 S2 Ag2 105.68(7) . . ?
Si1 S1 Ag1 104.04(7) . . ?
Si1 S1 Ag3 101.25(7) . . ?
Ag1 S1 Ag3 74.29(5) . . ?
O8 Si4 O9 109.4(2) . . ?
O8 Si4 O10 102.1(2) . . ?
O9 Si4 O10 106.5(2) . . ?
O8 Si4 S4 113.14(18) . . ?
O9 Si4 S4 109.42(19) . . ?
O10 Si4 S4 115.82(16) . . ?
O3 Si1 O2 104.3(2) . . ?
O3 Si1 O1 110.98(19) . . ?
O2 Si1 O1 106.7(2) . . ?
O3 Si1 S1 114.40(16) . . ?
O2 Si1 S1 111.01(15) . . ?
O1 Si1 S1 109.16(15) . . ?
O8 Si3 O3AA 104.4(2) . . ?
O8 Si3 O7 109.6(2) . . ?
O3AA Si3 O7 105.9(2) . . ?
O8 Si3 S3 114.63(18) . . ?
O3AA Si3 S3 111.13(16) . . ?
O7 Si3 S3 110.64(16) . . ?
Si4 S4 Ag1 101.58(8) . . ?
Si4 S4 Ag2 102.33(8) . . ?
Ag1 S4 Ag2 66.30(4) . . ?
Si3 S3 Ag2 107.34(8) . . ?
Si3 S3 Ag3 95.77(7) . . ?
Ag2 S3 Ag3 75.58(5) . . ?
C1 O1 Si1 135.3(3) . . ?
Si1 O3 Si2 175.6(3) . . ?
C13 O2 Si1 129.2(4) . . ?
C49 O3AA Si3 128.9(4) . . ?
C25 O4 Si2 127.2(4) . . ?
C61 O7 Si3 130.5(4) . . ?
C73 O9 Si4 131.3(4) . . ?
C85 O10 Si4 129.1(4) . . ?
C37 O5 Si2 128.9(4) . . ?
Si4 O8 Si3 167.6(3) . . ?
C4BA C6 C1 116.2(6) . . ?
C4BA C6 C10 120.0(5) . . ?
C1 C6 C10 123.8(6) . . ?
C4 C4BA C6 121.7(6) . . ?
C4 C4BA H4BA 119.2 . . ?
C6 C4BA H4BA 119.2 . . ?
C3 C4 C4BA 120.2(6) . . ?
C3 C4 H4 119.9 . . ?
C4BA C4 H4 119.9 . . ?
C3 C2 C1 116.8(6) . . ?
C3 C2 C7 121.2(6) . . ?
C1 C2 C7 121.9(6) . . ?
O1 C1 C6 118.5(5) . . ?
O1 C1 C2 117.8(5) . . ?
C6 C1 C2 123.6(6) . . ?
C9 C7 C8 112.5(7) . . ?
C9 C7 C2 110.6(8) . . ?
C8 C7 C2 113.7(7) . . ?
C9 C7 H7 106.5 . . ?
C8 C7 H7 106.5 . . ?
C2 C7 H7 106.5 . . ?
C4 C3 C2 121.5(7) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
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 . . ?
C14 C13 O2 119.5(6) . . ?
C14 C13 C18 123.2(5) . . ?
O2 C13 C18 117.3(5) . . ?
C29 C30 C25 117.8(6) . . ?
C29 C30 C34 120.3(5) . . ?
C25 C30 C34 121.8(5) . . ?
C27 C26 C25 118.1(6) . . ?
C27 C26 C31 120.0(6) . . ?
C25 C26 C31 121.9(6) . . ?
C6 C10 C12 113.2(5) . . ?
C6 C10 C11 112.1(7) . . ?
C12 C10 C11 109.4(5) . . ?
C6 C10 H10 107.3 . . ?
C12 C10 H10 107.3 . . ?
C11 C10 H10 107.3 . . ?
C32 C31 C33 110.2(6) . . ?
C32 C31 C26 111.1(7) . . ?
C33 C31 C26 112.3(6) . . ?
C32 C31 H31 107.7 . . ?
C33 C31 H31 107.7 . . ?
C26 C31 H31 107.7 . . ?
C13 C14 C15 116.8(7) . . ?
C13 C14 C19 122.5(5) . . ?
C15 C14 C19 120.6(6) . . ?
C23 C22 C18 110.1(7) . . ?
C23 C22 C24 110.9(7) . . ?
C18 C22 C24 111.6(6) . . ?
C23 C22 H22 108 . . ?
C18 C22 H22 108 . . ?
C24 C22 H22 108 . . ?
C17 C18 C13 116.7(6) . . ?
C17 C18 C22 119.9(6) . . ?
C13 C18 C22 123.4(5) . . ?
O4 C25 C26 119.5(5) . . ?
O4 C25 C30 119.3(5) . . ?
C26 C25 C30 121.0(6) . . ?
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 . . ?
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 . . ?
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 . . ?
C14 C19 C20 111.9(6) . . ?
C14 C19 C21 110.5(7) . . ?
C20 C19 C21 110.4(6) . . ?
C14 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
C16 C17 C18 121.1(8) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
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 . . ?
C26 C27 C28 121.8(6) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
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 . . ?
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 . . ?
C16 C15 C14 121.9(7) . . ?
C16 C15 H15 119 . . ?
C14 C15 H15 119 . . ?
C29 C28 C27 119.3(7) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
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 . . ?
C15 C16 C17 120.1(6) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
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 . . ?
C30 C29 C28 121.9(6) . . ?
C30 C29 H29 119 . . ?
C28 C29 H29 119 . . ?
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 . . ?
O5 C37 C42 117.6(5) . . ?
O5 C37 C38 119.4(5) . . ?
C42 C37 C38 122.9(5) . . ?
C37 C38 C39 116.5(6) . . ?
C37 C38 C43 123.0(5) . . ?
C39 C38 C43 120.3(6) . . ?
C41 C40 C39 119.2(6) . . ?
C41 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C40 C39 C38 122.0(6) . . ?
C40 C39 H39 119 . . ?
C38 C39 H39 119 . . ?
C37 C42 C41 117.2(6) . . ?
C37 C42 C46 123.3(5) . . ?
C41 C42 C46 119.5(6) . . ?
C40 C41 C42 121.9(7) . . ?
C40 C41 H41 119.1 . . ?
C42 C41 H41 119.1 . . ?
C35 C34 C30 111.3(6) . . ?
C35 C34 C36 110.8(5) . . ?
C30 C34 C36 111.2(6) . . ?
C35 C34 H34 107.8 . . ?
C30 C34 H34 107.8 . . ?
C36 C34 H34 107.8 . . ?
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 . . ?
C64 C63 C62 120.8(5) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 H63 119.6 . . ?
C63 C62 C61 117.9(5) . . ?
C63 C62 C67 121.4(5) . . ?
C61 C62 C67 120.6(5) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C53 C54 C49 117.5(6) . . ?
C53 C54 C58 119.4(5) . . ?
C49 C54 C58 123.0(6) . . ?
C65 C64 C63 121.0(6) . . ?
C65 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C61 C66 C65 117.7(6) . . ?
C61 C66 C70 121.9(6) . . ?
C65 C66 C70 120.4(6) . . ?
C67 C69 H69C 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69C C69 H69B 109.5 . . ?
C67 C69 H69A 109.5 . . ?
H69C C69 H69A 109.5 . . ?
H69B C69 H69A 109.5 . . ?
O7 C61 C66 119.5(5) . . ?
O7 C61 C62 118.4(5) . . ?
C66 C61 C62 122.1(5) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C64 C65 C66 120.4(6) . . ?
C64 C65 H65 119.8 . . ?
C66 C65 H65 119.8 . . ?
C54 C58 C59 112.6(6) . . ?
C54 C58 C60 110.0(6) . . ?
C59 C58 C60 110.2(5) . . ?
C54 C58 H58 107.9 . . ?
C59 C58 H58 107.9 . . ?
C60 C58 H58 107.9 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C38 C43 C44 112.0(6) . . ?
C38 C43 C45 109.3(5) . . ?
C44 C43 C45 110.9(6) . . ?
C38 C43 H43 108.2 . . ?
C44 C43 H43 108.2 . . ?
C45 C43 H43 108.2 . . ?
C53 C52 C51 120.0(7) . . ?
C53 C52 H52 120 . . ?
C51 C52 H52 120 . . ?
O3AA C49 C54 119.8(6) . . ?
O3AA C49 C50 117.5(5) . . ?
C54 C49 C50 122.6(6) . . ?
C47 C46 C42 112.3(5) . . ?
C47 C46 C48 111.0(5) . . ?
C42 C46 C48 110.4(5) . . ?
C47 C46 H46 107.6 . . ?
C42 C46 H46 107.6 . . ?
C48 C46 H46 107.6 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C51 C50 C49 117.8(6) . . ?
C51 C50 C55 119.9(6) . . ?
C49 C50 C55 122.1(6) . . ?
C68 C67 C69 107.9(6) . . ?
C68 C67 C62 110.9(7) . . ?
C69 C67 C62 115.2(5) . . ?
C68 C67 H67 107.5 . . ?
C69 C67 H67 107.5 . . ?
C62 C67 H67 107.5 . . ?
C57 C55 C56 113.0(9) . . ?
C57 C55 C50 113.0(7) . . ?
C56 C55 C50 110.0(5) . . ?
C57 C55 H55 106.8 . . ?
C56 C55 H55 106.8 . . ?
C50 C55 H55 106.8 . . ?
C52 C53 C54 121.5(6) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C52 C51 C50 120.5(7) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O9 C73 C78 119.0(5) . . ?
O9 C73 C74 118.8(6) . . ?
C78 C73 C74 122.2(6) . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C71 C70 C66 115.3(7) . . ?
C71 C70 C72 111.2(7) . . ?
C66 C70 C72 107.2(6) . . ?
C71 C70 H70 107.6 . . ?
C66 C70 H70 107.6 . . ?
C72 C70 H70 107.6 . . ?
C75 C74 C73 117.7(7) . . ?
C75 C74 C79 120.9(6) . . ?
C73 C74 C79 121.2(7) . . ?
C74 C75 C76 121.6(7) . . ?
C74 C75 H75 119.2 . . ?
C76 C75 H75 119.2 . . ?
C77 C78 C73 117.1(6) . . ?
C77 C78 C82 120.3(7) . . ?
C73 C78 C82 122.5(6) . . ?
C83 C82 C78 113.4(6) . . ?
C83 C82 C84 109.4(7) . . ?
C78 C82 C84 110.0(6) . . ?
C83 C82 H82 108 . . ?
C78 C82 H82 108 . . ?
C84 C82 H82 108 . . ?
C80 C79 C74 110.1(7) . . ?
C80 C79 C81 111.8(7) . . ?
C74 C79 C81 112.7(8) . . ?
C80 C79 H79 107.3 . . ?
C74 C79 H79 107.3 . . ?
C81 C79 H79 107.3 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C76 C77 C78 121.2(8) . . ?
C76 C77 H77 119.4 . . ?
C78 C77 H77 119.4 . . ?
C75 C76 C77 120.2(7) . . ?
C75 C76 H76 119.9 . . ?
C77 C76 H76 119.9 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C85 C86 C87 117.4(6) . . ?
C85 C86 C91 123.0(5) . . ?
C87 C86 C91 119.6(6) . . ?
C97B N1A C11B 120.2(16) . . ?
C97B N1A C99B 119.2(16) . . ?
C11B N1A C99B 92.7(13) . . ?
C97B N1A H1A 107.8 . . ?
C11B N1A H1A 107.8 . . ?
C99B N1A H1A 107.8 . . ?
C86 C85 O10 118.4(5) . . ?
C86 C85 C90 123.1(5) . . ?
O10 C85 C90 118.5(5) . . ?
C92 C91 C86 109.2(5) . . ?
C92 C91 C93 110.4(5) . . ?
C86 C91 C93 112.3(6) . . ?
C92 C91 H91 108.3 . . ?
C86 C91 H91 108.3 . . ?
C93 C91 H91 108.3 . . ?
C89 C90 C85 116.2(6) . . ?
C89 C90 C94 121.4(6) . . ?
C85 C90 C94 122.3(5) . . ?
C88 C87 C86 120.7(7) . . ?
C88 C87 H87 119.7 . . ?
C86 C87 H87 119.7 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 C95 110.3(6) . . ?
C90 C94 C96 111.5(5) . . ?
C95 C94 C96 110.8(6) . . ?
C90 C94 H94 108 . . ?
C95 C94 H94 108 . . ?
C96 C94 H94 108 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C89 C88 C87 120.3(6) . . ?
C89 C88 H88 119.9 . . ?
C87 C88 H88 119.9 . . ?
C88 C89 C90 122.2(7) . . ?
C88 C89 H89 118.9 . . ?
C90 C89 H89 118.9 . . ?
N1A C11B C12B 126.0(17) . . ?
N1A C11B H11D 105.8 . . ?
C12B C11B H11D 105.8 . . ?
N1A C11B H11E 105.8 . . ?
C12B C11B H11E 105.8 . . ?
H11D C11B H11E 106.2 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C97B C98B H98A 109.5 . . ?
C97B C98B H98B 109.5 . . ?
H98A C98B H98B 109.5 . . ?
C97B C98B H98C 109.5 . . ?
H98A C98B H98C 109.5 . . ?
H98B C98B H98C 109.5 . . ?
C99B C10B H10A 109.5 . . ?
C99B C10B H10B 109.5 . . ?
H10A C10B H10B 109.5 . . ?
C99B C10B H10C 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
N1A C97B C98B 118(2) . . ?
N1A C97B H97A 107.9 . . ?
C98B C97B H97A 107.9 . . ?
N1A C97B H97B 107.9 . . ?
C98B C97B H97B 107.9 . . ?
H97A C97B H97B 107.2 . . ?
C103 N3 C107 113.2(18) . . ?
C103 N3 C105 109.3(17) . . ?
C107 N3 C105 113(2) . . ?
C103 N3 H3A 106.9 . . ?
C107 N3 H3A 106.9 . . ?
C105 N3 H3A 106.9 . . ?
C105 C106 H10D 109.5 . . ?
C105 C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C105 C106 H10F 109.5 . . ?
H10D C106 H10F 109.5 . . ?
H10E C106 H10F 109.5 . . ?
N3 C103 C104 117.3(19) . . ?
N3 C103 H10G 108 . . ?
C104 C103 H10G 108 . . ?
N3 C103 H10H 108 . . ?
C104 C103 H10H 108 . . ?
H10G C103 H10H 107.2 . . ?
C106 C105 N3 119(2) . . ?
C106 C105 H10I 107.5 . . ?
N3 C105 H10I 107.5 . . ?
C106 C105 H10J 107.5 . . ?
N3 C105 H10J 107.5 . . ?
H10I C105 H10J 107 . . ?
C103 C104 H10K 109.5 . . ?
C103 C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
C103 C104 H10M 109.5 . . ?
H10K C104 H10M 109.5 . . ?
H10L C104 H10M 109.5 . . ?
O11A N2A O12A 123.9(15) . . ?
O11A N2A O13A 120.8(16) . . ?
O12A N2A O13A 115.1(15) . . ?
C110 C109 C109 124.7(19) . 2_455 ?
C110 C109 H10V 106.2 . . ?
C109 C109 H10V 106.2 2_455 . ?
C110 C109 H10W 106.2 . . ?
C109 C109 H10W 106.2 2_455 . ?
H10V C109 H10W 106.4 . . ?
C110 C111 H11H 109.5 . . ?
C110 C111 H11I 109.5 . . ?
H11H C111 H11I 109.5 . . ?
C110 C111 H11J 109.5 . . ?
H11H C111 H11J 109.5 . . ?
H11I C111 H11J 109.5 . . ?
C111 C110 C109 118.1(16) . . ?
C111 C110 H11K 107.8 . . ?
C109 C110 H11K 107.8 . . ?
C111 C110 H11L 107.8 . . ?
C109 C110 H11L 107.8 . . ?
H11K C110 H11L 107.1 . . ?
C113 C114 C114 136(2) . 2_676 ?
C113 C114 H11M 103.3 . . ?
C114 C114 H11M 103.3 2_676 . ?
C113 C114 H11N 103.3 . . ?
C114 C114 H11N 103.3 2_676 . ?
H11M C114 H11N 105.2 . . ?
C113 C112 H11O 109.5 . . ?
C113 C112 H11P 109.5 . . ?
H11O C112 H11P 109.5 . . ?
C113 C112 H11Q 109.5 . . ?
H11O C112 H11Q 109.5 . . ?
H11P C112 H11Q 109.5 . . ?
C114 C113 C112 131.4(19) . . ?
C114 C113 H11R 104.4 . . ?
C112 C113 H11R 104.4 . . ?
C114 C113 H11S 104.4 . . ?
C112 C113 H11S 104.4 . . ?
H11R C113 H11S 105.6 . . ?
C10A C99A N1B 155.8(17) . . ?
C10A C99A H99C 97.5 . . ?
N1B C99A H99C 97.5 . . ?
C10A C99A H99D 97.5 . . ?
N1B C99A H99D 97.5 . . ?
H99C C99A H99D 103.6 . . ?
C97A C98A H98D 109.5 . . ?
C97A C98A H98E 109.5 . . ?
H98D C98A H98E 109.5 . . ?
C97A C98A H98F 109.5 . . ?
H98D C98A H98F 109.5 . . ?
H98E C98A H98F 109.5 . . ?
C98A C97A N1B 119.7(19) . . ?
C98A C97A H97C 107.4 . . ?
N1B C97A H97C 107.4 . . ?
C98A C97A H97D 107.4 . . ?
N1B C97A H97D 107.4 . . ?
H97C C97A H97D 106.9 . . ?
C99A C10A H10S 109.5 . . ?
C99A C10A H10T 109.5 . . ?
H10S C10A H10T 109.5 . . ?
C99A C10A H10U 109.5 . . ?
H10S C10A H10U 109.5 . . ?
H10T C10A H10U 109.5 . . ?
C11A N1B C97A 126.2(19) . . ?
C11A N1B C99A 112.8(16) . . ?
C97A N1B C99A 94.8(11) . . ?
C11A N1B H1B 107.2 . . ?
C97A N1B H1B 107.2 . . ?
C99A N1B H1B 107.2 . . ?
C11A C12A H12G 109.5 . . ?
C11A C12A H12H 109.5 . . ?
H12G C12A H12H 109.5 . . ?
C11A C12A H12I 109.5 . . ?
H12G C12A H12I 109.5 . . ?
H12H C12A H12I 109.5 . . ?
O12B N2B O11B 120(3) . . ?
O12B N2B O13B 118(4) . . ?
O11B N2B O13B 121(3) . . ?
N3 C107 C108 113(2) . . ?
N3 C107 H10N 109 . . ?
C108 C107 H10N 109 . . ?
N3 C107 H10O 109 . . ?
C108 C107 H10O 109 . . ?
H10N C107 H10O 107.8 . . ?
C107 C108 H10P 109.5 . . ?
C107 C108 H10Q 109.5 . . ?
H10P C108 H10Q 109.5 . . ?
C107 C108 H10R 109.5 . . ?
H10P C108 H10R 109.5 . . ?
H10Q C108 H10R 109.5 . . ?
C12A C11A N1B 133(3) . . ?
C12A C11A H11F 103.9 . . ?
N1B C11A H11F 103.9 . . ?
C12A C11A H11G 103.9 . . ?
N1B C11A H11G 103.9 . . ?
H11F C11A H11G 105.4 . . ?
N1A C99B C10B 77.1(15) . . ?
N1A C99B H99A 115.7 . . ?
C10B C99B H99A 115.7 . . ?
N1A C99B H99B 115.7 . . ?
C10B C99B H99B 115.7 . . ?
H99A C99B H99B 112.7 . . ?

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
O3 Si1 O1 C1 -105.7(5) . . . . ?
O2 Si1 O1 C1 141.3(5) . . . . ?
S1 Si1 O1 C1 21.3(5) . . . . ?
O3 Si1 O2 C13 -153.3(5) . . . . ?
O1 Si1 O2 C13 -35.8(5) . . . . ?
S1 Si1 O2 C13 83.1(5) . . . . ?
O8 Si3 O3AA C49 -154.8(5) . . . . ?
O7 Si3 O3AA C49 -39.1(5) . . . . ?
S3 Si3 O3AA C49 81.1(5) . . . . ?
O3 Si2 O4 C25 -113.4(4) . . . . ?
O5 Si2 O4 C25 139.6(4) . . . . ?
S2 Si2 O4 C25 12.9(5) . . . . ?
O8 Si3 O7 C61 -101.6(5) . . . . ?
O3AA Si3 O7 C61 146.3(5) . . . . ?
S3 Si3 O7 C61 25.8(5) . . . . ?
O8 Si4 O9 C73 -108.5(5) . . . . ?
O10 Si4 O9 C73 141.8(5) . . . . ?
S4 Si4 O9 C73 16.0(6) . . . . ?
O8 Si4 O10 C85 -147.2(5) . . . . ?
O9 Si4 O10 C85 -32.5(5) . . . . ?
S4 Si4 O10 C85 89.4(5) . . . . ?
O3 Si2 O5 C37 -159.0(5) . . . . ?
O4 Si2 O5 C37 -45.8(5) . . . . ?
S2 Si2 O5 C37 75.3(5) . . . . ?
O9 Si4 O8 Si3 132.0(13) . . . . ?
O10 Si4 O8 Si3 -115.5(14) . . . . ?
S4 Si4 O8 Si3 9.7(14) . . . . ?
O3AA Si3 O8 Si4 -134.6(13) . . . . ?
O7 Si3 O8 Si4 112.4(14) . . . . ?
S3 Si3 O8 Si4 -12.7(14) . . . . ?
C1 C6 C4BA C4 0.2(10) . . . . ?
C10 C6 C4BA C4 179.4(7) . . . . ?
C6 C4BA C4 C3 -0.3(12) . . . . ?
Si1 O1 C1 C6 -94.8(6) . . . . ?
Si1 O1 C1 C2 89.4(7) . . . . ?
C4BA C6 C1 O1 -176.0(5) . . . . ?
C10 C6 C1 O1 4.8(9) . . . . ?
C4BA C6 C1 C2 -0.5(9) . . . . ?
C10 C6 C1 C2 -179.6(6) . . . . ?
C3 C2 C1 O1 176.3(6) . . . . ?
C7 C2 C1 O1 0.4(10) . . . . ?
C3 C2 C1 C6 0.7(11) . . . . ?
C7 C2 C1 C6 -175.2(7) . . . . ?
C3 C2 C7 C9 -87.2(11) . . . . ?
C1 C2 C7 C9 88.5(10) . . . . ?
C3 C2 C7 C8 40.4(11) . . . . ?
C1 C2 C7 C8 -143.9(8) . . . . ?
C4BA C4 C3 C2 0.6(13) . . . . ?
C1 C2 C3 C4 -0.8(12) . . . . ?
C7 C2 C3 C4 175.2(8) . . . . ?
Si1 O2 C13 C14 -98.6(7) . . . . ?
Si1 O2 C13 C18 83.8(7) . . . . ?
C4BA C6 C10 C12 -59.4(8) . . . . ?
C1 C6 C10 C12 119.7(7) . . . . ?
C4BA C6 C10 C11 64.9(8) . . . . ?
C1 C6 C10 C11 -116.0(7) . . . . ?
C27 C26 C31 C32 62.1(10) . . . . ?
C25 C26 C31 C32 -119.9(8) . . . . ?
C27 C26 C31 C33 -61.8(10) . . . . ?
C25 C26 C31 C33 116.2(8) . . . . ?
O2 C13 C14 C15 178.7(6) . . . . ?
C18 C13 C14 C15 -3.8(10) . . . . ?
O2 C13 C14 C19 -3.4(10) . . . . ?
C18 C13 C14 C19 174.1(7) . . . . ?
C14 C13 C18 C17 5.3(11) . . . . ?
O2 C13 C18 C17 -177.1(6) . . . . ?
C14 C13 C18 C22 -174.6(7) . . . . ?
O2 C13 C18 C22 3.0(10) . . . . ?
C23 C22 C18 C17 -65.8(10) . . . . ?
C24 C22 C18 C17 57.9(9) . . . . ?
C23 C22 C18 C13 114.1(8) . . . . ?
C24 C22 C18 C13 -122.2(8) . . . . ?
Si2 O4 C25 C26 83.3(7) . . . . ?
Si2 O4 C25 C30 -100.2(6) . . . . ?
C27 C26 C25 O4 178.1(7) . . . . ?
C31 C26 C25 O4 0.1(10) . . . . ?
C27 C26 C25 C30 1.6(11) . . . . ?
C31 C26 C25 C30 -176.4(7) . . . . ?
C29 C30 C25 O4 -179.2(6) . . . . ?
C34 C30 C25 O4 3.0(9) . . . . ?
C29 C30 C25 C26 -2.7(10) . . . . ?
C34 C30 C25 C26 179.4(6) . . . . ?
C13 C14 C19 C20 122.5(7) . . . . ?
C15 C14 C19 C20 -59.7(9) . . . . ?
C13 C14 C19 C21 -114.0(7) . . . . ?
C15 C14 C19 C21 63.8(9) . . . . ?
C13 C18 C17 C16 -3.9(13) . . . . ?
C22 C18 C17 C16 176.0(8) . . . . ?
C25 C26 C27 C28 0.5(13) . . . . ?
C31 C26 C27 C28 178.6(8) . . . . ?
C13 C14 C15 C16 0.8(12) . . . . ?
C19 C14 C15 C16 -177.2(8) . . . . ?
C26 C27 C28 C29 -1.5(14) . . . . ?
C14 C15 C16 C17 0.5(14) . . . . ?
C18 C17 C16 C15 1.1(14) . . . . ?
C25 C30 C29 C28 1.7(12) . . . . ?
C34 C30 C29 C28 179.6(7) . . . . ?
C27 C28 C29 C30 0.4(13) . . . . ?
Si2 O5 C37 C42 90.4(6) . . . . ?
Si2 O5 C37 C38 -92.3(6) . . . . ?
O5 C37 C38 C39 177.3(5) . . . . ?
C42 C37 C38 C39 -5.6(9) . . . . ?
O5 C37 C38 C43 -7.5(8) . . . . ?
C42 C37 C38 C43 169.6(6) . . . . ?
C41 C40 C39 C38 1.2(10) . . . . ?
C37 C38 C39 C40 2.2(9) . . . . ?
C43 C38 C39 C40 -173.1(6) . . . . ?
O5 C37 C42 C41 -177.5(5) . . . . ?
C38 C37 C42 C41 5.3(9) . . . . ?
O5 C37 C42 C46 3.0(8) . . . . ?
C38 C37 C42 C46 -174.1(5) . . . . ?
C39 C40 C41 C42 -1.6(10) . . . . ?
C37 C42 C41 C40 -1.6(9) . . . . ?
C46 C42 C41 C40 177.9(6) . . . . ?
C29 C30 C34 C35 -62.3(9) . . . . ?
C25 C30 C34 C35 115.5(7) . . . . ?
C29 C30 C34 C36 61.7(9) . . . . ?
C25 C30 C34 C36 -120.5(6) . . . . ?
C64 C63 C62 C61 -0.6(8) . . . . ?
C64 C63 C62 C67 -178.4(6) . . . . ?
C62 C63 C64 C65 -2.2(9) . . . . ?
Si3 O7 C61 C66 -85.0(7) . . . . ?
Si3 O7 C61 C62 96.7(6) . . . . ?
C65 C66 C61 O7 178.0(5) . . . . ?
C70 C66 C61 O7 -3.4(9) . . . . ?
C65 C66 C61 C62 -3.7(9) . . . . ?
C70 C66 C61 C62 174.9(6) . . . . ?
C63 C62 C61 O7 -178.1(5) . . . . ?
C67 C62 C61 O7 -0.3(8) . . . . ?
C63 C62 C61 C66 3.6(8) . . . . ?
C67 C62 C61 C66 -178.6(6) . . . . ?
C63 C64 C65 C66 2.1(10) . . . . ?
C61 C66 C65 C64 0.8(10) . . . . ?
C70 C66 C65 C64 -177.8(7) . . . . ?
C53 C54 C58 C59 -57.6(8) . . . . ?
C49 C54 C58 C59 125.9(6) . . . . ?
C53 C54 C58 C60 65.8(7) . . . . ?
C49 C54 C58 C60 -110.7(7) . . . . ?
C37 C38 C43 C44 123.0(6) . . . . ?
C39 C38 C43 C44 -62.0(8) . . . . ?
C37 C38 C43 C45 -113.8(7) . . . . ?
C39 C38 C43 C45 61.2(8) . . . . ?
Si3 O3AA C49 C54 -95.8(6) . . . . ?
Si3 O3AA C49 C50 86.0(6) . . . . ?
C53 C54 C49 O3AA 179.6(5) . . . . ?
C58 C54 C49 O3AA -3.9(9) . . . . ?
C53 C54 C49 C50 -2.3(9) . . . . ?
C58 C54 C49 C50 174.2(6) . . . . ?
C37 C42 C46 C47 -119.7(6) . . . . ?
C41 C42 C46 C47 60.9(7) . . . . ?
C37 C42 C46 C48 115.8(6) . . . . ?
C41 C42 C46 C48 -63.7(7) . . . . ?
O3AA C49 C50 C51 -180.0(5) . . . . ?
C54 C49 C50 C51 1.9(9) . . . . ?
O3AA C49 C50 C55 5.1(9) . . . . ?
C54 C49 C50 C55 -173.0(6) . . . . ?
C63 C62 C67 C68 -109.3(7) . . . . ?
C61 C62 C67 C68 73.0(7) . . . . ?
C63 C62 C67 C69 13.7(9) . . . . ?
C61 C62 C67 C69 -164.1(6) . . . . ?
C51 C50 C55 C57 42.3(10) . . . . ?
C49 C50 C55 C57 -142.9(9) . . . . ?
C51 C50 C55 C56 -85.0(10) . . . . ?
C49 C50 C55 C56 89.8(9) . . . . ?
C51 C52 C53 C54 0.9(11) . . . . ?
C49 C54 C53 C52 0.9(10) . . . . ?
C58 C54 C53 C52 -175.8(6) . . . . ?
C53 C52 C51 C50 -1.3(11) . . . . ?
C49 C50 C51 C52 0.0(10) . . . . ?
C55 C50 C51 C52 175.0(6) . . . . ?
Si4 O9 C73 C78 -99.5(6) . . . . ?
Si4 O9 C73 C74 83.9(7) . . . . ?
C61 C66 C70 C71 142.3(7) . . . . ?
C65 C66 C70 C71 -39.1(10) . . . . ?
C61 C66 C70 C72 -93.2(7) . . . . ?
C65 C66 C70 C72 85.3(9) . . . . ?
O9 C73 C74 C75 175.8(6) . . . . ?
C78 C73 C74 C75 -0.7(10) . . . . ?
O9 C73 C74 C79 0.0(9) . . . . ?
C78 C73 C74 C79 -176.5(6) . . . . ?
C73 C74 C75 C76 1.6(12) . . . . ?
C79 C74 C75 C76 177.5(8) . . . . ?
O9 C73 C78 C77 -177.1(6) . . . . ?
C74 C73 C78 C77 -0.6(10) . . . . ?
O9 C73 C78 C82 1.1(9) . . . . ?
C74 C73 C78 C82 177.6(6) . . . . ?
C77 C78 C82 C83 -53.1(9) . . . . ?
C73 C78 C82 C83 128.8(8) . . . . ?
C77 C78 C82 C84 69.8(9) . . . . ?
C73 C78 C82 C84 -108.3(8) . . . . ?
C75 C74 C79 C80 -83.9(10) . . . . ?
C73 C74 C79 C80 91.8(8) . . . . ?
C75 C74 C79 C81 41.6(11) . . . . ?
C73 C74 C79 C81 -142.7(8) . . . . ?
C73 C78 C77 C76 1.1(11) . . . . ?
C82 C78 C77 C76 -177.1(7) . . . . ?
C74 C75 C76 C77 -1.2(13) . . . . ?
C78 C77 C76 C75 -0.2(13) . . . . ?
C87 C86 C85 O10 -177.1(6) . . . . ?
C91 C86 C85 O10 5.4(9) . . . . ?
C87 C86 C85 C90 4.0(10) . . . . ?
C91 C86 C85 C90 -173.6(6) . . . . ?
Si4 O10 C85 C86 83.2(7) . . . . ?
Si4 O10 C85 C90 -97.8(6) . . . . ?
C85 C86 C91 C92 115.3(7) . . . . ?
C87 C86 C91 C92 -62.2(8) . . . . ?
C85 C86 C91 C93 -121.9(7) . . . . ?
C87 C86 C91 C93 60.6(8) . . . . ?
C86 C85 C90 C89 -4.2(10) . . . . ?
O10 C85 C90 C89 176.8(6) . . . . ?
C86 C85 C90 C94 172.1(6) . . . . ?
O10 C85 C90 C94 -6.9(9) . . . . ?
C85 C86 C87 C88 -0.2(11) . . . . ?
C91 C86 C87 C88 177.4(7) . . . . ?
C89 C90 C94 C95 -70.2(8) . . . . ?
C85 C90 C94 C95 113.7(7) . . . . ?
C89 C90 C94 C96 53.3(9) . . . . ?
C85 C90 C94 C96 -122.8(7) . . . . ?
C86 C87 C88 C89 -3.1(12) . . . . ?
C87 C88 C89 C90 2.8(12) . . . . ?
C85 C90 C89 C88 0.7(10) . . . . ?
C94 C90 C89 C88 -175.6(7) . . . . ?
C97B N1A C11B C12B -174(2) . . . . ?
C99B N1A C11B C12B 60(2) . . . . ?
C11B N1A C97B C98B -72(3) . . . . ?
C99B N1A C97B C98B 40(3) . . . . ?
C107 N3 C103 C104 -70(3) . . . . ?
C105 N3 C103 C104 163(2) . . . . ?
C103 N3 C105 C106 49(3) . . . . ?
C107 N3 C105 C106 -78(3) . . . . ?
C109 C109 C110 C111 176.8(18) 2_455 . . . ?
C114 C114 C113 C112 -179(2) 2_676 . . . ?
C98A C97A N1B C11A 169(2) . . . . ?
C98A C97A N1B C99A 46(2) . . . . ?
C103 N3 C107 C108 174(2) . . . . ?
C105 N3 C107 C108 -61(3) . . . . ?
C97A N1B C11A C12A 160(3) . . . . ?
C99A N1B C11A C12A -85(4) . . . . ?
C97B N1A C99B C10B 105(2) . . . . ?
C11B N1A C99B C10B -127.6(16) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1B H1B S2 0.98 2.5 3.439(16) 161.5 .
N3 H3A O11A 0.98 1.77 2.74(2) 170 .

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 1.000 444 42 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.353
2 0 0 2.707
-1 1 0 1.586
0 1 0 1.185
1 1 0 1.988
2 1 0 3.189
-1 2 0 2.451
0 2 0 2.370
2 2 0 3.979
-1 3 0 3.510
2 3 0 4.932
-1 4 0 4.632
0 4 0 4.744
2 4 0 5.971
3 4 0 6.912
-1 5 0 5.782
2 5 0 7.060
-1 6 0 6.948
-3 7 0 8.405
-2 7 0 8.153
-1 7 0 8.124
0 7 0 8.321
-2 8 0 9.294
-1 8 0 9.308
4 -4 1 6.382
0 -2 1 2.220
1 -2 1 2.442
-1 -1 1 1.844
0 -1 1 1.220
1 -1 1 1.800
-1 0 1 1.430
0 0 1 0.924
1 0 1 1.823
-4 1 1 5.192
-1 1 1 1.871
0 1 1 1.740
-3 7 1 8.662
-2 8 1 9.603
5 -7 2 9.444
5 -6 2 8.710
6 -6 2 9.657
-1 -1 2 2.134
0 -1 2 1.811
1 -1 2 2.381
-1 0 2 1.993
0 0 2 1.848
2 -3 5 5.650
-2 0 5 4.726
0 -2 7 6.067
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL acibo_14 in P-1 #2
CELL   15.7400   18.5670   23.9910    108.21    101.15     98.54
SPGR P-1
# Solvent Accessible Volume =     460.8
# Electrons Found in S.A.V. =      42.0
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.500 0.500 0.000 !       2.31 eA-3
C102 0.549 0.568 0.008 !       1.82 eA-3
Q103 0.172 0.253 0.158 !       1.62 eA-3
Q104 0.445 0.469 0.281 !       1.60 eA-3
Q105 0.817 0.826 0.241 !       1.56 eA-3
C106 0.588 0.580 0.016 !       1.49 eA-3
Q107 0.200 0.360 0.305 !       1.44 eA-3
Q108 0.409 0.393 0.131 !       1.43 eA-3
Q109 0.501 0.455 0.225 !       1.43 eA-3
Q110 0.408 0.403 0.176 !       1.39 eA-3
Q111 0.925 0.451 0.368 !       1.29 eA-3
Q112 0.245 0.185 0.305 !       1.25 eA-3
C113 0.552 0.709 0.044 !       1.24 eA-3
C114 0.703 0.704 0.087 !       1.23 eA-3
Q115 0.953 0.406 0.198 !       1.23 eA-3
C116 0.560 0.559 0.071 !       1.22 eA-3
C117 0.675 0.701 0.071 !       1.20 eA-3
C118 0.516 0.610 0.016 !       1.19 eA-3
Q119 0.298 0.265 0.255 !       1.19 eA-3
C120 0.757 0.735 0.068 !       1.19 eA-3
Q121 0.187 0.251 0.097 !       1.19 eA-3
Q122 0.512 0.449 0.276 !       1.18 eA-3
Q123 0.972 0.262 0.414 !       1.17 eA-3
Q124 0.271 0.171 0.269 !       1.17 eA-3
Q125 0.985 0.464 0.326 !       1.16 eA-3
C126 0.595 0.683 0.053 !       1.15 eA-3
Q127 0.920 0.456 0.195 !       1.15 eA-3
Q128 0.048 0.250 0.060 !       1.15 eA-3
Q129 0.313 0.265 0.331 !       1.14 eA-3
C130 0.810 0.783 0.147 !       1.13 eA-3
Q131 0.813 0.815 0.192 !       1.13 eA-3
Q132 0.077 0.544 0.298 !       1.11 eA-3
Q133 0.893 0.362 0.368 !       1.11 eA-3
C134 0.558 0.626 0.017 !       1.10 eA-3
Q135 0.485 0.480 0.359 !       1.09 eA-3
C136 0.608 0.691 0.033 !       1.09 eA-3
Q137 0.388 0.357 0.147 !       1.09 eA-3
Q138 0.693 0.792 0.281 !       1.09 eA-3
Q139 0.288 0.280 0.206 !       1.08 eA-3
Q140 0.130 0.502 0.241 !       1.08 eA-3
Q141 0.470 0.422 0.261 !       1.08 eA-3
Q142 0.930 0.512 0.276 !       1.07 eA-3
C143 0.663 0.673 0.047 !       1.07 eA-3
Q144 0.052 0.217 0.111 !       1.05 eA-3
Q145 0.157 0.158 0.261 !       1.05 eA-3
Q146 0.983 0.485 0.256 !       1.04 eA-3
Q147 0.294 0.281 0.147 !       1.04 eA-3
Q148 0.667 0.701 0.328 !       1.04 eA-3
Q149 0.027 0.377 0.322 !       1.04 eA-3
Q150 0.186 0.140 0.264 !       1.04 eA-3
C151 0.635 0.641 0.033 !       1.04 eA-3
Q152 0.233 0.221 0.149 !       1.03 eA-3
Q153 0.562 0.754 0.023 !       1.03 eA-3
Q154 0.542 0.830 0.201 !       1.03 eA-3
Q155 0.761 0.140 0.068 !       1.03 eA-3
Q156 0.473 0.520 0.271 !       1.03 eA-3
Q157 0.495 0.496 0.317 !       1.02 eA-3
Q158 0.301 0.532 0.413 !       1.02 eA-3
C159 0.764 0.736 0.106 !       1.02 eA-3
Q160 0.028 0.207 0.149 !       1.02 eA-3
Q161 0.076 0.250 0.172 !       1.01 eA-3
C162 1.000 0.108 0.047 !       1.01 eA-3
Q163 0.613 0.892 0.276 !       1.01 eA-3
Q164 0.847 0.340 0.252 !       1.01 eA-3
C165 0.457 0.357 0.018 !       1.00 eA-3
Q166 0.441 0.472 0.221 !       1.00 eA-3
Q167 0.171 0.173 0.372 !       1.00 eA-3
Q168 0.950 0.326 0.429 !       0.99 eA-3
Q169 0.663 0.795 0.330 !       0.99 eA-3
Q170 0.140 0.403 0.365 !       0.99 eA-3
Q171 0.973 0.360 0.385 !       0.98 eA-3
Q172 0.661 0.858 0.381 !       0.98 eA-3
Q173 0.943 0.407 0.413 !       0.98 eA-3
Q174 0.817 0.297 0.421 !       0.98 eA-3
Q175 0.141 0.152 0.308 !       0.97 eA-3
Q176 0.283 0.298 0.095 !       0.97 eA-3
Q177 0.779 0.220 0.333 !       0.97 eA-3
Q178 0.138 0.270 0.096 !       0.97 eA-3
Q179 0.015 0.390 0.189 !       0.97 eA-3
Q180 0.013 0.220 0.204 !       0.97 eA-3
Q181 0.623 0.795 0.076 !       0.97 eA-3
Q182 0.404 0.417 0.235 !       0.97 eA-3
Q183 0.030 0.049 0.111 !       0.96 eA-3
Q184 0.923 0.420 0.252 !       0.96 eA-3
Q185 0.297 0.455 0.263 !       0.96 eA-3
Q186 0.286 0.456 0.357 !       0.96 eA-3
Q187 0.873 0.439 0.297 !       0.95 eA-3
Q188 0.497 0.324 0.246 !       0.94 eA-3
Q189 0.320 0.376 0.315 !       0.94 eA-3
Q190 0.346 0.326 0.160 !       0.94 eA-3
Q191 0.027 0.484 0.246 !       0.94 eA-3
Q192 0.985 0.221 0.095 !       0.93 eA-3
Q193 0.093 0.188 0.110 !       0.93 eA-3
Q194 0.082 0.209 0.054 !       0.93 eA-3
Q195 0.858 0.239 0.375 !       0.92 eA-3
Q196 0.310 0.324 0.070 !       0.92 eA-3
Q197 0.953 0.154 0.058 !       0.92 eA-3
Q198 0.471 0.486 0.403 !       0.92 eA-3
Q199 0.169 0.082 0.165 !       0.91 eA-3
;
