#------------------------------------------------------------------------------
#$Date: 2017-07-28 05:20:04 +0300 (Fri, 28 Jul 2017) $
#$Revision: 199377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/38/7043843.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7043843
loop_
_publ_author_name
'Ciborska, Anna'
'Hnatejko, Zbigniew'
'Kazimierczuk, Katarzyna'
'Mielcarek, Agnieszka'
'Wiśniewska, Aleksandra'
'Dołęga, Anna'
_publ_section_title
;
 Silver complexes stabilized by large silanethiolate ligands -- crystal
 structures and luminescence properties
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00740J
_journal_year                    2017
_chemical_formula_moiety         'C222  H348  Ag6  N4  O23  S8  Si8'
_chemical_formula_sum            'C222 H348 Ag6 N4 O23 S8 Si8'
_chemical_formula_weight         4569.44
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-11-23T23:52:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-07-16 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                108.21(2)
_cell_angle_beta                 101.15(2)
_cell_angle_gamma                98.54(2)
_cell_formula_units_Z            1
_cell_length_a                   15.740(4)
_cell_length_b                   18.567(5)
_cell_length_c                   23.991(8)
_cell_measurement_reflns_used    804
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      17.52
_cell_measurement_theta_min      3.39
_cell_measurement_wavelength     0.71073
_cell_volume                     6368(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       '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)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            51125
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.44
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.9677
_exptl_absorpt_correction_T_min  0.9417
_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_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_description       block
_exptl_crystal_F_000             2414
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.11
_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
;
_refine_diff_density_max         1.079
_refine_diff_density_min         -1.831
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1238
_refine_ls_number_reflns         24722
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.2577
_reflns_Friedel_coverage         0
_reflns_number_gt                16918
_reflns_number_total             24722
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00740j2.cif
_cod_data_source_block           acibo_14_sq
_cod_database_code               7043843
_platon_squeeze_void_probe_radius 1.20
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
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_
_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
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
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_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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_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
N1B H1B S2 0.98 2.5 3.439(16) 161.5
N3 H3A O11A 0.98 1.77 2.74(2) 170
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
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_
_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 ' '
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
