#------------------------------------------------------------------------------
#$Date: 2020-01-04 02:24:38 +0200 (Sat, 04 Jan 2020) $
#$Revision: 246493 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/38/4133896.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_4133896
loop_
_publ_author_name
'Yonesato, Kentaro'
'Ito, Hiroyasu'
'Itakura, Hiroyuki'
'Yokogawa, Daisuke'
'Kikuchi, Takashi'
'Mizuno, Noritaka'
'Yamaguchi, Kazuya'
'Suzuki, Kosuke'
_publ_section_title
;
 Controlled Assembly Synthesis of Atomically Precise Ultrastable Silver
 Nanoclusters with Polyoxometalates.
;
_journal_issue                   50
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              19550
_journal_page_last               19554
_journal_paper_doi               10.1021/jacs.9b10569
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C120 H261 Ag2 Cl8 N7 O68 Si2 W18'
_chemical_formula_weight         6755.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 102.952(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.2160(5)
_cell_length_b                   14.5222(3)
_cell_length_c                   38.5485(9)
_cell_measurement_reflns_used    36852
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.8070
_cell_measurement_theta_min      1.8770
_cell_volume                     10483.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            85647
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.925
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    10.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.140
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             6328
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         4.475
_refine_diff_density_min         -2.381
_refine_diff_density_rms         0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1035
_refine_ls_number_reflns         25896
_refine_ls_number_restraints     722
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0894
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0664P)²+384.7232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2241
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16878
_reflns_number_total             25896
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b10569_si_002.cif
_cod_data_source_block           Ag2
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4133896
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.630
_shelx_estimated_absorpt_t_max   0.905
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1869(10) 0.2622(18) 0.1358(6) 0.094(3) Uani 1 1 d . U . . .
C111 C 0.1988(14) 0.278(2) 0.1761(7) 0.096(6) Uani 1 1 d . U . . .
H11A H 0.232474 0.230607 0.188416 0.115 Uiso 1 1 calc R U . . .
H11B H 0.221988 0.338692 0.181785 0.115 Uiso 1 1 calc R U . . .
C112 C 0.1347(11) 0.2754(17) 0.1907(7) 0.077(5) Uani 1 1 d . U . . .
H11C H 0.111989 0.214018 0.186374 0.092 Uiso 1 1 calc R U . . .
H11D H 0.100076 0.322034 0.178589 0.092 Uiso 1 1 calc R U . . .
C113 C 0.1550(13) 0.295(2) 0.2310(7) 0.090(7) Uani 1 1 d . U . . .
H11E H 0.186139 0.244842 0.242937 0.107 Uiso 1 1 calc R U . . .
H11F H 0.182908 0.352947 0.235029 0.107 Uiso 1 1 calc R U . . .
C114 C 0.0922(14) 0.304(2) 0.2481(9) 0.115(9) Uani 1 1 d . U . . .
H11G H 0.109301 0.316330 0.273620 0.173 Uiso 1 1 calc R U . . .
H11H H 0.061573 0.354656 0.237024 0.173 Uiso 1 1 calc R U . . .
H11I H 0.064808 0.246380 0.244945 0.173 Uiso 1 1 calc R U . . .
C121 C 0.2584(14) 0.277(2) 0.1257(7) 0.093(6) Uani 1 1 d . U . . .
H12A H 0.276231 0.338852 0.134140 0.112 Uiso 1 1 calc R U . . .
H12B H 0.292689 0.231404 0.138856 0.112 Uiso 1 1 calc R U . . .
C122 C 0.2590(13) 0.270(2) 0.0876(7) 0.093(7) Uani 1 1 d . U . . .
H12C H 0.222321 0.311261 0.073512 0.112 Uiso 1 1 calc R U . . .
H12D H 0.247875 0.206054 0.079222 0.112 Uiso 1 1 calc R U . . .
C123 C 0.3342(15) 0.298(2) 0.0824(6) 0.101(8) Uani 1 1 d D U . . .
H12E H 0.345944 0.359483 0.092913 0.121 Uiso 1 1 calc R U . . .
H12F H 0.369619 0.253921 0.095867 0.121 Uiso 1 1 calc R U . . .
C124 C 0.343(2) 0.300(4) 0.0438(7) 0.21(2) Uani 1 1 d D U . . .
H12G H 0.391691 0.318220 0.043393 0.321 Uiso 1 1 calc R U . . .
H12H H 0.332891 0.238855 0.033141 0.321 Uiso 1 1 calc R U . . .
H12I H 0.309150 0.344713 0.030179 0.321 Uiso 1 1 calc R U . . .
C131 C 0.1338(17) 0.328(3) 0.1161(9) 0.122(5) Uani 1 1 d . U . . .
H13A H 0.086925 0.315204 0.121733 0.146 Uiso 1 1 calc R U . . .
H13B H 0.128821 0.318123 0.090273 0.146 Uiso 1 1 calc R U . . .
C132 C 0.1538(19) 0.428(3) 0.1250(10) 0.134(6) Uani 1 1 d . U . . .
H13C H 0.197572 0.444694 0.116869 0.161 Uiso 1 1 calc R U . . .
H13D H 0.162576 0.438618 0.150980 0.161 Uiso 1 1 calc R U . . .
C133 C 0.090(2) 0.488(3) 0.1052(11) 0.144(6) Uani 1 1 d . U . . .
H13E H 0.047678 0.476842 0.115578 0.173 Uiso 1 1 calc R U . . .
H13F H 0.076857 0.470803 0.079710 0.173 Uiso 1 1 calc R U . . .
C134 C 0.114(2) 0.594(3) 0.1098(12) 0.164(9) Uani 1 1 d . U . . .
H13G H 0.074214 0.633564 0.097583 0.246 Uiso 1 1 calc R U . . .
H13H H 0.126179 0.610260 0.135155 0.246 Uiso 1 1 calc R U . . .
H13I H 0.155243 0.604245 0.099428 0.246 Uiso 1 1 calc R U . . .
C141 C 0.1521(15) 0.1708(17) 0.1234(9) 0.116(5) Uani 1 1 d D U . . .
H14A H 0.141803 0.167261 0.097120 0.140 Uiso 1 1 calc R U . . .
H14B H 0.106451 0.164763 0.131095 0.140 Uiso 1 1 calc R U . . .
C142 C 0.2031(13) 0.0928(17) 0.1396(8) 0.125(5) Uani 1 1 d D U . . .
H14C H 0.223936 0.106816 0.164975 0.150 Uiso 1 1 calc R U . . .
H14D H 0.242730 0.089319 0.127090 0.150 Uiso 1 1 calc R U . . .
C143 C 0.1647(18) -0.0008(17) 0.1369(8) 0.140(6) Uani 1 1 d D U . . .
H14E H 0.190432 -0.041886 0.155984 0.168 Uiso 1 1 calc R U . . .
H14F H 0.115744 0.008300 0.140504 0.168 Uiso 1 1 calc R U . . .
C144 C 0.161(2) -0.047(2) 0.1008(9) 0.163(9) Uani 1 1 d D U . . .
H14G H 0.135832 -0.105783 0.100113 0.244 Uiso 1 1 calc R U . . .
H14H H 0.134319 -0.006594 0.081871 0.244 Uiso 1 1 calc R U . . .
H14I H 0.208977 -0.056760 0.097344 0.244 Uiso 1 1 calc R U . . .
N2 N 0.4061(12) 0.5422(19) 0.3537(7) 0.141(5) Uani 1 1 d D U . . .
C211 C 0.4401(19) 0.486(2) 0.3858(7) 0.146(7) Uani 1 1 d D U . . .
H21A H 0.466225 0.433917 0.377850 0.175 Uiso 1 1 calc R U . . .
H21B H 0.401627 0.458814 0.395968 0.175 Uiso 1 1 calc R U . . .
C212 C 0.492(2) 0.538(2) 0.4155(8) 0.168(11) Uani 1 1 d D U . . .
H21C H 0.536337 0.551906 0.407606 0.202 Uiso 1 1 calc R U . . .
H21D H 0.469992 0.596953 0.420180 0.202 Uiso 1 1 calc R U . . .
C213 C 0.510(3) 0.481(3) 0.4501(8) 0.204(13) Uani 1 1 d D U . . .
H21E H 0.528537 0.419996 0.445088 0.245 Uiso 1 1 calc R U . . .
H21F H 0.466574 0.471673 0.459206 0.245 Uiso 1 1 calc R U . . .
C214 C 0.567(3) 0.531(3) 0.4786(9) 0.24(2) Uani 1 1 d D U . . .
H21G H 0.577902 0.493471 0.500360 0.359 Uiso 1 1 calc R U . . .
H21H H 0.610575 0.539269 0.469749 0.359 Uiso 1 1 calc R U . . .
H21I H 0.548691 0.590880 0.483849 0.359 Uiso 1 1 calc R U . . .
C221 C 0.354(2) 0.487(3) 0.3275(10) 0.153(7) Uani 1 1 d D U . . .
H22A H 0.315981 0.463580 0.339016 0.184 Uiso 1 1 calc R U . . .
H22B H 0.378226 0.432995 0.319930 0.184 Uiso 1 1 calc R U . . .
C222 C 0.320(2) 0.542(3) 0.2954(10) 0.173(11) Uani 1 1 d D U . . .
H22C H 0.355135 0.553569 0.280675 0.207 Uiso 1 1 calc R U . . .
H22D H 0.304411 0.602679 0.302966 0.207 Uiso 1 1 calc R U . . .
C223 C 0.255(2) 0.490(3) 0.2734(13) 0.185(13) Uani 1 1 d D U . . .
H22E H 0.270493 0.427894 0.267997 0.222 Uiso 1 1 calc R U . . .
H22F H 0.218932 0.483334 0.287891 0.222 Uiso 1 1 calc R U . . .
C224 C 0.222(2) 0.538(3) 0.2391(10) 0.185(15) Uani 1 1 d D U . . .
H22G H 0.180922 0.502106 0.226300 0.278 Uiso 1 1 calc R U . . .
H22H H 0.205427 0.599534 0.244355 0.278 Uiso 1 1 calc R U . . .
H22I H 0.257013 0.544068 0.224451 0.278 Uiso 1 1 calc R U . . .
C231 C 0.3646(19) 0.625(2) 0.3672(9) 0.125(7) Uani 1 1 d D U . . .
H23A H 0.401008 0.668633 0.379669 0.150 Uiso 1 1 calc R U . . .
H23B H 0.337073 0.656440 0.345798 0.150 Uiso 1 1 calc R U . . .
C232 C 0.313(2) 0.606(2) 0.3919(10) 0.148(8) Uani 1 1 d D U . . .
H23C H 0.269076 0.574623 0.378840 0.177 Uiso 1 1 calc R U . . .
H23D H 0.335774 0.568416 0.412583 0.177 Uiso 1 1 calc R U . . .
C233 C 0.295(2) 0.703(2) 0.4039(11) 0.169(11) Uani 1 1 d D U . . .
H23E H 0.339425 0.735842 0.414958 0.202 Uiso 1 1 calc R U . . .
H23F H 0.270144 0.739253 0.382880 0.202 Uiso 1 1 calc R U . . .
C234 C 0.247(3) 0.698(4) 0.4307(14) 0.265(18) Uani 1 1 d D U . . .
H23G H 0.236085 0.759935 0.437843 0.398 Uiso 1 1 calc R U . . .
H23H H 0.201958 0.666388 0.419655 0.398 Uiso 1 1 calc R U . . .
H23I H 0.271173 0.662980 0.451703 0.398 Uiso 1 1 calc R U . . .
C241 C 0.4597(19) 0.5884(17) 0.3368(10) 0.148(7) Uani 1 1 d D U . . .
H24A H 0.491856 0.626190 0.355013 0.177 Uiso 1 1 calc R U . . .
H24B H 0.434293 0.630484 0.318004 0.177 Uiso 1 1 calc R U . . .
C242 C 0.5052(18) 0.521(3) 0.3204(12) 0.173(10) Uani 1 1 d D U . . .
H24C H 0.521484 0.468718 0.336659 0.208 Uiso 1 1 calc R U . . .
H24D H 0.477439 0.496566 0.297433 0.208 Uiso 1 1 calc R U . . .
C243 C 0.569(2) 0.578(2) 0.3147(13) 0.187(12) Uani 1 1 d D U . . .
H24E H 0.551251 0.632926 0.300163 0.225 Uiso 1 1 calc R U . . .
H24F H 0.596873 0.599820 0.338089 0.225 Uiso 1 1 calc R U . . .
C244 C 0.618(2) 0.523(3) 0.2962(15) 0.232(17) Uani 1 1 d D U . . .
H24G H 0.657845 0.561509 0.293155 0.347 Uiso 1 1 calc R U . . .
H24H H 0.636446 0.469028 0.310804 0.347 Uiso 1 1 calc R U . . .
H24I H 0.590837 0.502124 0.272889 0.347 Uiso 1 1 calc R U . . .
N3 N 0.000000 0.948(3) 0.250000 0.120(5) Uani 1 2 d S TU P . .
C311 C -0.0519(13) 1.0044(19) 0.2242(7) 0.111(5) Uani 1 1 d D U . . .
H31A H -0.081467 1.038660 0.237809 0.133 Uiso 1 1 calc R U . . .
H31B H -0.084098 0.961790 0.208092 0.133 Uiso 1 1 calc R U . . .
C312 C -0.0230(10) 1.0744(19) 0.2009(7) 0.109(5) Uani 1 1 d D U . . .
H31C H 0.010355 1.117252 0.216290 0.131 Uiso 1 1 calc R U . . .
H31D H 0.003787 1.041441 0.185518 0.131 Uiso 1 1 calc R U . . .
C313 C -0.0844(10) 1.1294(19) 0.1775(7) 0.110(5) Uani 1 1 d D U . . .
H31E H -0.118287 1.086219 0.162540 0.132 Uiso 1 1 calc R U . . .
H31F H -0.110507 1.163169 0.192921 0.132 Uiso 1 1 calc R U . . .
C314 C -0.0570(14) 1.198(2) 0.1534(8) 0.121(7) Uani 1 1 d D U . . .
H31G H -0.097456 1.231712 0.138968 0.182 Uiso 1 1 calc R U . . .
H31H H -0.024161 1.241537 0.168179 0.182 Uiso 1 1 calc R U . . .
H31I H -0.031936 1.164634 0.137816 0.182 Uiso 1 1 calc R U . . .
C321 C -0.0419(16) 0.890(2) 0.2710(9) 0.131(5) Uani 1 1 d D U . . .
H32A H -0.072107 0.933379 0.281100 0.157 Uiso 1 1 calc R U . . .
H32B H -0.007029 0.863608 0.291382 0.157 Uiso 1 1 calc R U . . .
C322 C -0.0905(17) 0.811(2) 0.2535(7) 0.143(6) Uani 1 1 d D U . . .
H32C H -0.060769 0.758612 0.249166 0.172 Uiso 1 1 calc R U . . .
H32D H -0.119332 0.831929 0.230164 0.172 Uiso 1 1 calc R U . . .
C323 C -0.1407(13) 0.780(3) 0.2772(9) 0.152(7) Uani 1 1 d D U . . .
H32E H -0.172154 0.831530 0.280504 0.182 Uiso 1 1 calc R U . . .
H32F H -0.171303 0.728912 0.265370 0.182 Uiso 1 1 calc R U . . .
C324 C -0.098(2) 0.747(3) 0.3138(8) 0.180(10) Uani 1 1 d D U . . .
H32G H -0.131603 0.727612 0.328262 0.271 Uiso 1 1 calc R U . . .
H32H H -0.067817 0.695177 0.310610 0.271 Uiso 1 1 calc R U . . .
H32I H -0.068667 0.797702 0.325730 0.271 Uiso 1 1 calc R U . . .
N4 N 0.6603(13) 0.8507(17) 0.4916(7) 0.240(6) Uani 1 1 d D U . . .
C411 C 0.7189(16) 0.815(2) 0.5212(10) 0.239(8) Uani 1 1 d D U . . .
H41A H 0.732631 0.864443 0.539222 0.287 Uiso 1 1 calc R U . . .
H41B H 0.761158 0.801042 0.511471 0.287 Uiso 1 1 calc R U . . .
C412 C 0.698(2) 0.729(3) 0.5395(11) 0.210(13) Uani 1 1 d D U . . .
H41C H 0.689609 0.676972 0.522503 0.252 Uiso 1 1 calc R U . . .
H41D H 0.654016 0.740535 0.547894 0.252 Uiso 1 1 calc R U . . .
C413 C 0.760(2) 0.705(3) 0.5713(10) 0.195(12) Uani 1 1 d D U . . .
H41E H 0.806704 0.706063 0.564460 0.234 Uiso 1 1 calc R U . . .
H41F H 0.761701 0.748341 0.591439 0.234 Uiso 1 1 calc R U . . .
C414 C 0.739(3) 0.608(3) 0.5804(11) 0.197(15) Uani 1 1 d D U . . .
H41G H 0.775021 0.583939 0.600734 0.296 Uiso 1 1 calc R U . . .
H41H H 0.692437 0.609051 0.586572 0.296 Uiso 1 1 calc R U . . .
H41I H 0.737019 0.567167 0.559845 0.296 Uiso 1 1 calc R U . . .
C421 C 0.6723(17) 0.9520(19) 0.4874(15) 0.238(9) Uani 1 1 d D U . . .
H42A H 0.650577 0.986467 0.504430 0.286 Uiso 1 1 calc R U . . .
H42B H 0.647882 0.971086 0.463057 0.286 Uiso 1 1 calc R U . . .
C422 C 0.7520(18) 0.977(2) 0.4937(16) 0.231(13) Uani 1 1 d D U . . .
H42C H 0.779430 0.945349 0.515106 0.277 Uiso 1 1 calc R U . . .
H42D H 0.771234 0.958527 0.473015 0.277 Uiso 1 1 calc R U . . .
C423 C 0.759(2) 1.082(2) 0.4989(16) 0.236(13) Uani 1 1 d D U . . .
H42E H 0.723062 1.114242 0.480288 0.284 Uiso 1 1 calc R U . . .
H42F H 0.750258 1.099633 0.522458 0.284 Uiso 1 1 calc R U . . .
C424 C 0.835(3) 1.111(4) 0.4964(16) 0.259(19) Uani 1 1 d D U . . .
H42G H 0.840258 1.177297 0.499683 0.389 Uiso 1 1 calc R U . . .
H42H H 0.869618 1.078892 0.515036 0.389 Uiso 1 1 calc R U . . .
H42I H 0.842522 1.093449 0.473020 0.389 Uiso 1 1 calc R U . . .
C431 C 0.657(2) 0.792(3) 0.4593(9) 0.235(9) Uani 1 1 d D U . . .
H43A H 0.610416 0.800895 0.442640 0.283 Uiso 1 1 calc R U . . .
H43B H 0.660548 0.726291 0.466593 0.283 Uiso 1 1 calc R U . . .
C432 C 0.716(3) 0.813(4) 0.4397(14) 0.298(12) Uani 1 1 d D U . . .
H43C H 0.763183 0.804061 0.456497 0.358 Uiso 1 1 calc R U . . .
H43D H 0.712872 0.878011 0.432355 0.358 Uiso 1 1 calc R U . . .
C433 C 0.715(4) 0.753(4) 0.4066(13) 0.285(14) Uani 1 1 d D U . . .
H43E H 0.692541 0.788330 0.385060 0.342 Uiso 1 1 calc R U . . .
H43F H 0.764750 0.738948 0.405096 0.342 Uiso 1 1 calc R U . . .
C434 C 0.674(4) 0.662(4) 0.4065(18) 0.34(3) Uani 1 1 d D U . . .
H43G H 0.675560 0.627109 0.384787 0.517 Uiso 1 1 calc R U . . .
H43H H 0.697039 0.625116 0.427362 0.517 Uiso 1 1 calc R U . . .
H43I H 0.624756 0.674550 0.407305 0.517 Uiso 1 1 calc R U . . .
C441 C 0.5923(17) 0.838(3) 0.5039(9) 0.257(9) Uani 1 1 d D U . . .
H44A H 0.596876 0.869814 0.527052 0.308 Uiso 1 1 calc R U . . .
H44B H 0.585620 0.771624 0.507888 0.308 Uiso 1 1 calc R U . . .
C442 C 0.5259(14) 0.875(4) 0.4778(13) 0.251(13) Uani 1 1 d D U . . .
H44C H 0.522103 0.844655 0.454450 0.301 Uiso 1 1 calc R U . . .
H44D H 0.531585 0.941683 0.474584 0.301 Uiso 1 1 calc R U . . .
C443 C 0.456(2) 0.858(3) 0.4904(14) 0.249(12) Uani 1 1 d D U . . .
H44E H 0.464619 0.869210 0.516301 0.298 Uiso 1 1 calc R U . . .
H44F H 0.419132 0.901560 0.478185 0.298 Uiso 1 1 calc R U . . .
C444 C 0.430(3) 0.759(4) 0.4822(16) 0.249(18) Uani 1 1 d D U . . .
H44G H 0.385478 0.749462 0.490379 0.373 Uiso 1 1 calc R U . . .
H44H H 0.420731 0.747770 0.456505 0.373 Uiso 1 1 calc R U . . .
H44I H 0.466157 0.715464 0.494571 0.373 Uiso 1 1 calc R U . . .
C1A C 0.6916(14) 0.8610(12) 0.2716(5) 0.094(4) Uani 1 1 d D U . . .
C2A C 0.6766(16) 0.8075(19) 0.3038(6) 0.109(6) Uani 1 1 d D U . . .
H2A1 H 0.692805 0.843951 0.325480 0.164 Uiso 1 1 calc R U . . .
H2A2 H 0.625170 0.796015 0.300098 0.164 Uiso 1 1 calc R U . . .
H2A3 H 0.702169 0.748699 0.306151 0.164 Uiso 1 1 calc R U . . .
C1X C 0.500000 0.850(2) 0.250000 0.086(6) Uani 1 2 d S TU P . .
C2X C 0.500000 0.753(2) 0.250000 0.095(9) Uani 1 2 d S TU P B .
H2X1 H 0.471415 0.730881 0.227270 0.142 Uiso 0.5 1 calc R U P A -1
H2X2 H 0.479466 0.730881 0.269500 0.142 Uiso 0.5 1 calc R U P A -1
H2X3 H 0.549118 0.730881 0.253230 0.142 Uiso 0.5 1 calc R U P A -1
O1XA O 0.536(2) 0.896(2) 0.2782(11) 0.086(6) Uani 0.50(3) 1 d . U P B 2
O1XB O 0.563(2) 0.896(2) 0.2565(11) 0.087(6) Uani 0.50(3) 1 d . U P B 3
C1 C 0.920(2) 0.548(3) 0.1759(12) 0.143(14) Uani 1 1 d . U . . .
Cl1 Cl 0.8706(7) 0.4481(8) 0.1672(4) 0.179(5) Uani 1 1 d . U . . .
Cl2 Cl 0.8651(9) 0.6402(9) 0.1814(4) 0.205(6) Uani 1 1 d . U . . .
Cl3 Cl 0.9417(12) 0.5855(17) 0.1354(6) 0.300(10) Uani 1 1 d . U . . .
Cl4A Cl 0.9755(16) 0.5506(19) 0.2149(10) 0.170(15) Uani 0.49(4) 1 d . U P C 4
Cl4B Cl 1.010(2) 0.512(3) 0.1917(10) 0.207(18) Uani 0.51(4) 1 d . U P C 5
O1 O 0.5526(6) 1.1321(7) 0.2068(3) 0.040(2) Uani 1 1 d . . . . .
O2 O 0.5167(6) 0.9922(7) 0.1621(3) 0.045(3) Uani 1 1 d . . . . .
O3 O 0.6457(6) 0.9946(8) 0.2083(3) 0.047(3) Uani 1 1 d . . . . .
O4 O 0.6171(6) 1.1048(7) 0.1537(3) 0.046(3) Uani 1 1 d . . . . .
O5 O 0.5717(6) 1.1961(8) 0.2765(3) 0.042(3) Uani 1 1 d . . . . .
O6 O 0.6282(7) 0.9614(11) 0.3440(4) 0.073(4) Uani 1 1 d . . . . .
O7 O 0.5403(10) 0.8188(10) 0.3403(4) 0.084(5) Uani 1 1 d . . . . .
O8 O 0.6716(9) 0.8199(10) 0.2350(4) 0.084(4) Uani 1 1 d D U . . .
O9 O 0.7104(8) 0.9612(10) 0.2779(4) 0.082(4) Uani 1 1 d D U . . .
O10 O 0.5395(6) 1.3043(7) 0.2168(3) 0.045(3) Uani 1 1 d . . . . .
O11 O 0.5821(7) 1.1396(9) 0.3421(3) 0.052(3) Uani 1 1 d . . . . .
O12 O 0.5584(8) 0.9322(9) 0.3964(3) 0.064(4) Uani 1 1 d . . . . .
O13 O 0.6020(9) 0.8376(7) 0.1647(4) 0.073(5) Uani 1 1 d . . . . .
O14 O 0.7721(7) 0.9364(8) 0.2224(4) 0.059(3) Uani 1 1 d . . . . .
O15 O 0.6872(6) 1.1394(9) 0.2561(3) 0.054(3) Uani 1 1 d . . . . .
O16 O 0.6661(6) 1.2518(8) 0.2011(3) 0.051(3) Uani 1 1 d . . . . .
O17 O 0.5176(7) 1.2499(8) 0.1474(3) 0.049(3) Uani 1 1 d . . . . .
O18 O 0.5222(7) 1.1152(8) 0.3960(3) 0.057(3) Uani 1 1 d . . . . .
O19 O 0.4157(8) 0.9423(9) 0.3916(4) 0.065(4) Uani 1 1 d . . . . .
O20 O 0.7086(8) 0.9436(9) 0.1523(4) 0.065(4) Uani 1 1 d . . . . .
O21 O 0.7544(7) 1.1198(8) 0.2049(3) 0.054(3) Uani 1 1 d . . . . .
O22 O 0.6457(7) 1.2621(8) 0.1298(3) 0.051(3) Uani 1 1 d . . . . .
O23 O 0.6060(8) 1.1149(9) 0.0863(3) 0.063(4) Uani 1 1 d . . . . .
O24 O 0.7331(7) 1.1156(8) 0.1329(4) 0.059(3) Uani 1 1 d . . . . .
O25 O 0.6652(6) 1.3296(8) 0.2659(3) 0.053(3) Uani 1 1 d . . . . .
O26 O 0.4077(7) 1.3271(9) 0.1715(3) 0.056(3) Uani 1 1 d . . . . .
O27 O 0.6640(9) 1.0638(10) 0.4053(4) 0.074(4) Uani 1 1 d . . . . .
O28 O 0.4844(9) 0.7748(9) 0.3975(4) 0.072(4) Uani 1 1 d . . . . .
O29 O 0.7451(8) 0.7758(9) 0.1846(4) 0.071(4) Uani 1 1 d . . . . .
O30 O 0.8239(7) 1.0650(10) 0.2727(4) 0.067(4) Uani 1 1 d . . . . .
O31 O 0.7829(7) 1.2800(9) 0.1699(4) 0.060(4) Uani 1 1 d . . . . .
O32 O 0.5233(8) 1.2748(9) 0.0756(3) 0.064(4) Uani 1 1 d . . . . .
O33 O 0.7053(9) 0.9835(11) 0.0803(4) 0.077(4) Uani 1 1 d . . . . .
Si1 Si 0.5809(2) 1.0539(3) 0.18384(12) 0.0358(9) Uani 1 1 d . . . . .
Ag1 Ag 0.57421(12) 1.03754(11) 0.27681(5) 0.0811(6) Uani 1 1 d . . . . .
W1 W 0.62262(4) 1.23998(4) 0.24124(2) 0.04036(16) Uani 1 1 d . . . . .
W2 W 0.46648(4) 1.23857(5) 0.18449(2) 0.04102(16) Uani 1 1 d . . . . .
W3 W 0.58721(5) 1.03985(6) 0.37467(2) 0.0583(2) Uani 1 1 d . . . . .
W4 W 0.47756(5) 0.86823(6) 0.37010(2) 0.0621(2) Uani 1 1 d . . . . .
W5 W 0.69796(5) 0.87096(5) 0.19158(2) 0.0619(2) Uani 1 1 d . . . . .
W6 W 0.74481(4) 1.04389(5) 0.24516(2) 0.0537(2) Uani 1 1 d . . . . .
W7 W 0.71364(4) 1.20410(5) 0.16740(2) 0.05051(19) Uani 1 1 d . . . . .
W8 W 0.55445(5) 1.20110(5) 0.10996(2) 0.0516(2) Uani 1 1 d . . . . .
W9 W 0.66569(5) 1.02396(5) 0.11309(2) 0.0587(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C131 N1 C141 101(2) . .
C131 N1 C121 110(2) . .
C141 N1 C121 114(2) . .
C131 N1 C111 111(2) . .
C141 N1 C111 114(2) . .
C121 N1 C111 107.4(18) . .
C112 C111 N1 116(2) . .
C112 C111 H11A 108.3 . .
N1 C111 H11A 108.3 . .
C112 C111 H11B 108.3 . .
N1 C111 H11B 108.3 . .
H11A C111 H11B 107.4 . .
C111 C112 C113 110(2) . .
C111 C112 H11C 109.7 . .
C113 C112 H11C 109.7 . .
C111 C112 H11D 109.7 . .
C113 C112 H11D 109.7 . .
H11C C112 H11D 108.2 . .
C114 C113 C112 114(2) . .
C114 C113 H11E 108.7 . .
C112 C113 H11E 108.7 . .
C114 C113 H11F 108.7 . .
C112 C113 H11F 108.7 . .
H11E C113 H11F 107.6 . .
C113 C114 H11G 109.5 . .
C113 C114 H11H 109.5 . .
H11G C114 H11H 109.5 . .
C113 C114 H11I 109.5 . .
H11G C114 H11I 109.5 . .
H11H C114 H11I 109.5 . .
C122 C121 N1 117(2) . .
C122 C121 H12A 108.0 . .
N1 C121 H12A 108.0 . .
C122 C121 H12B 108.0 . .
N1 C121 H12B 108.0 . .
H12A C121 H12B 107.3 . .
C121 C122 C123 109(2) . .
C121 C122 H12C 109.9 . .
C123 C122 H12C 109.9 . .
C121 C122 H12D 109.9 . .
C123 C122 H12D 109.9 . .
H12C C122 H12D 108.3 . .
C124 C123 C122 116(3) . .
C124 C123 H12E 108.3 . .
C122 C123 H12E 108.3 . .
C124 C123 H12F 108.3 . .
C122 C123 H12F 108.3 . .
H12E C123 H12F 107.4 . .
C123 C124 H12G 109.5 . .
C123 C124 H12H 109.5 . .
H12G C124 H12H 109.5 . .
C123 C124 H12I 109.5 . .
H12G C124 H12I 109.5 . .
H12H C124 H12I 109.5 . .
N1 C131 C132 113(3) . .
N1 C131 H13A 109.0 . .
C132 C131 H13A 109.0 . .
N1 C131 H13B 109.0 . .
C132 C131 H13B 109.0 . .
H13A C131 H13B 107.8 . .
C131 C132 C133 107(3) . .
C131 C132 H13C 110.4 . .
C133 C132 H13C 110.4 . .
C131 C132 H13D 110.4 . .
C133 C132 H13D 110.4 . .
H13C C132 H13D 108.6 . .
C132 C133 C134 108(3) . .
C132 C133 H13E 110.2 . .
C134 C133 H13E 110.2 . .
C132 C133 H13F 110.2 . .
C134 C133 H13F 110.2 . .
H13E C133 H13F 108.5 . .
C133 C134 H13G 109.5 . .
C133 C134 H13H 109.5 . .
H13G C134 H13H 109.5 . .
C133 C134 H13I 109.5 . .
H13G C134 H13I 109.5 . .
H13H C134 H13I 109.5 . .
N1 C141 C142 109(2) . .
N1 C141 H14A 110.0 . .
C142 C141 H14A 110.0 . .
N1 C141 H14B 110.0 . .
C142 C141 H14B 110.0 . .
H14A C141 H14B 108.3 . .
C141 C142 C143 111.7(14) . .
C141 C142 H14C 109.3 . .
C143 C142 H14C 109.3 . .
C141 C142 H14D 109.3 . .
C143 C142 H14D 109.3 . .
H14C C142 H14D 107.9 . .
C144 C143 C142 111.9(14) . .
C144 C143 H14E 109.2 . .
C142 C143 H14E 109.2 . .
C144 C143 H14F 109.2 . .
C142 C143 H14F 109.2 . .
H14E C143 H14F 107.9 . .
C143 C144 H14G 109.5 . .
C143 C144 H14H 109.5 . .
H14G C144 H14H 109.5 . .
C143 C144 H14I 109.5 . .
H14G C144 H14I 109.5 . .
H14H C144 H14I 109.5 . .
C221 N2 C241 112(3) . .
C221 N2 C211 111(3) . .
C241 N2 C211 113(2) . .
C221 N2 C231 108(2) . .
C241 N2 C231 104(2) . .
C211 N2 C231 107(3) . .
N2 C211 C212 116(2) . .
N2 C211 H21A 108.4 . .
C212 C211 H21A 108.4 . .
N2 C211 H21B 108.4 . .
C212 C211 H21B 108.4 . .
H21A C211 H21B 107.5 . .
C213 C212 C211 111.5(10) . .
C213 C212 H21C 109.3 . .
C211 C212 H21C 109.3 . .
C213 C212 H21D 109.3 . .
C211 C212 H21D 109.3 . .
H21C C212 H21D 108.0 . .
C212 C213 C214 110.9(10) . .
C212 C213 H21E 109.5 . .
C214 C213 H21E 109.5 . .
C212 C213 H21F 109.5 . .
C214 C213 H21F 109.5 . .
H21E C213 H21F 108.1 . .
C213 C214 H21G 109.5 . .
C213 C214 H21H 109.5 . .
H21G C214 H21H 109.5 . .
C213 C214 H21I 109.5 . .
H21G C214 H21I 109.5 . .
H21H C214 H21I 109.5 . .
N2 C221 C222 112(3) . .
N2 C221 H22A 109.3 . .
C222 C221 H22A 109.3 . .
N2 C221 H22B 109.3 . .
C222 C221 H22B 109.3 . .
H22A C221 H22B 107.9 . .
C221 C222 C223 110(4) . .
C221 C222 H22C 109.7 . .
C223 C222 H22C 109.7 . .
C221 C222 H22D 109.7 . .
C223 C222 H22D 109.7 . .
H22C C222 H22D 108.2 . .
C224 C223 C222 113(3) . .
C224 C223 H22E 109.0 . .
C222 C223 H22E 109.0 . .
C224 C223 H22F 109.0 . .
C222 C223 H22F 109.0 . .
H22E C223 H22F 107.8 . .
C223 C224 H22G 109.5 . .
C223 C224 H22H 109.5 . .
H22G C224 H22H 109.5 . .
C223 C224 H22I 109.5 . .
H22G C224 H22I 109.5 . .
H22H C224 H22I 109.5 . .
C232 C231 N2 121(3) . .
C232 C231 H23A 107.1 . .
N2 C231 H23A 107.1 . .
C232 C231 H23B 107.1 . .
N2 C231 H23B 107.1 . .
H23A C231 H23B 106.8 . .
C233 C232 C231 104(3) . .
C233 C232 H23C 110.9 . .
C231 C232 H23C 110.9 . .
C233 C232 H23D 110.9 . .
C231 C232 H23D 110.9 . .
H23C C232 H23D 108.9 . .
C234 C233 C232 111.3(10) . .
C234 C233 H23E 109.4 . .
C232 C233 H23E 109.4 . .
C234 C233 H23F 109.4 . .
C232 C233 H23F 109.4 . .
H23E C233 H23F 108.0 . .
C233 C234 H23G 109.5 . .
C233 C234 H23H 109.5 . .
H23G C234 H23H 109.5 . .
C233 C234 H23I 109.5 . .
H23G C234 H23I 109.5 . .
H23H C234 H23I 109.5 . .
N2 C241 C242 113.8(10) . .
N2 C241 H24A 108.8 . .
C242 C241 H24A 108.8 . .
N2 C241 H24B 108.8 . .
C242 C241 H24B 108.8 . .
H24A C241 H24B 107.7 . .
C243 C242 C241 105(2) . .
C243 C242 H24C 110.7 . .
C241 C242 H24C 110.7 . .
C243 C242 H24D 110.7 . .
C241 C242 H24D 110.7 . .
H24C C242 H24D 108.8 . .
C244 C243 C242 112.1(10) . .
C244 C243 H24E 109.2 . .
C242 C243 H24E 109.2 . .
C244 C243 H24F 109.2 . .
C242 C243 H24F 109.2 . .
H24E C243 H24F 107.9 . .
C243 C244 H24G 109.5 . .
C243 C244 H24H 109.5 . .
H24G C244 H24H 109.5 . .
C243 C244 H24I 109.5 . .
H24G C244 H24I 109.5 . .
H24H C244 H24I 109.5 . .
C311 N3 C311 113(4) 2 .
C311 N3 C321 107.7(17) 2 .
C311 N3 C321 107.8(16) . .
C311 N3 C321 107.8(16) 2 2
C311 N3 C321 107.7(17) . 2
C321 N3 C321 113(4) . 2
N3 C311 C312 118.7(17) . .
N3 C311 H31A 107.6 . .
C312 C311 H31A 107.6 . .
N3 C311 H31B 107.6 . .
C312 C311 H31B 107.6 . .
H31A C311 H31B 107.1 . .
C313 C312 C311 110.8(9) . .
C313 C312 H31C 109.5 . .
C311 C312 H31C 109.5 . .
C313 C312 H31D 109.5 . .
C311 C312 H31D 109.5 . .
H31C C312 H31D 108.1 . .
C314 C313 C312 111.7(9) . .
C314 C313 H31E 109.3 . .
C312 C313 H31E 109.3 . .
C314 C313 H31F 109.3 . .
C312 C313 H31F 109.3 . .
H31E C313 H31F 107.9 . .
C313 C314 H31G 109.5 . .
C313 C314 H31H 109.5 . .
H31G C314 H31H 109.5 . .
C313 C314 H31I 109.5 . .
H31G C314 H31I 109.5 . .
H31H C314 H31I 109.5 . .
N3 C321 C322 121(3) . .
N3 C321 H32A 107.0 . .
C322 C321 H32A 107.0 . .
N3 C321 H32B 107.0 . .
C322 C321 H32B 107.0 . .
H32A C321 H32B 106.8 . .
C321 C322 C323 111.0(14) . .
C321 C322 H32C 109.4 . .
C323 C322 H32C 109.4 . .
C321 C322 H32D 109.4 . .
C323 C322 H32D 109.4 . .
H32C C322 H32D 108.0 . .
C324 C323 C322 111.3(14) . .
C324 C323 H32E 109.4 . .
C322 C323 H32E 109.4 . .
C324 C323 H32F 109.4 . .
C322 C323 H32F 109.4 . .
H32E C323 H32F 108.0 . .
C323 C324 H32G 109.5 . .
C323 C324 H32H 109.5 . .
H32G C324 H32H 109.5 . .
C323 C324 H32I 109.5 . .
H32G C324 H32I 109.5 . .
H32H C324 H32I 109.5 . .
C441 N4 C411 106(2) . .
C441 N4 C431 108.6(10) . .
C411 N4 C431 108.6(12) . .
C441 N4 C421 108.6(10) . .
C411 N4 C421 108.1(11) . .
C431 N4 C421 116(3) . .
N4 C411 C412 113.8(11) . .
N4 C411 H41A 108.8 . .
C412 C411 H41A 108.8 . .
N4 C411 H41B 108.8 . .
C412 C411 H41B 108.8 . .
H41A C411 H41B 107.7 . .
C411 C412 C413 108(2) . .
C411 C412 H41C 110.0 . .
C413 C412 H41C 110.0 . .
C411 C412 H41D 110.0 . .
C413 C412 H41D 110.0 . .
H41C C412 H41D 108.4 . .
C414 C413 C412 101(2) . .
C414 C413 H41E 111.5 . .
C412 C413 H41E 111.5 . .
C414 C413 H41F 111.5 . .
C412 C413 H41F 111.5 . .
H41E C413 H41F 109.3 . .
C413 C414 H41G 109.5 . .
C413 C414 H41H 109.5 . .
H41G C414 H41H 109.5 . .
C413 C414 H41I 109.5 . .
H41G C414 H41I 109.5 . .
H41H C414 H41I 109.5 . .
N4 C421 C422 112.9(10) . .
N4 C421 H42A 109.0 . .
C422 C421 H42A 109.0 . .
N4 C421 H42B 109.0 . .
C422 C421 H42B 109.0 . .
H42A C421 H42B 107.8 . .
C423 C422 C421 108(2) . .
C423 C422 H42C 110.1 . .
C421 C422 H42C 110.1 . .
C423 C422 H42D 110.1 . .
C421 C422 H42D 110.1 . .
H42C C422 H42D 108.4 . .
C424 C423 C422 108(3) . .
C424 C423 H42E 110.1 . .
C422 C423 H42E 110.1 . .
C424 C423 H42F 110.1 . .
C422 C423 H42F 110.1 . .
H42E C423 H42F 108.4 . .
C423 C424 H42G 109.5 . .
C423 C424 H42H 109.5 . .
H42G C424 H42H 109.5 . .
C423 C424 H42I 109.5 . .
H42G C424 H42I 109.5 . .
H42H C424 H42I 109.5 . .
N4 C431 C432 113.7(11) . .
N4 C431 H43A 108.8 . .
C432 C431 H43A 108.8 . .
N4 C431 H43B 108.8 . .
C432 C431 H43B 108.8 . .
H43A C431 H43B 107.7 . .
C431 C432 C433 115(2) . .
C431 C432 H43C 108.5 . .
C433 C432 H43C 108.5 . .
C431 C432 H43D 108.5 . .
C433 C432 H43D 108.5 . .
H43C C432 H43D 107.5 . .
C434 C433 C432 114(3) . .
C434 C433 H43E 108.8 . .
C432 C433 H43E 108.8 . .
C434 C433 H43F 108.8 . .
C432 C433 H43F 108.8 . .
H43E C433 H43F 107.7 . .
C433 C434 H43G 109.5 . .
C433 C434 H43H 109.5 . .
H43G C434 H43H 109.5 . .
C433 C434 H43I 109.5 . .
H43G C434 H43I 109.5 . .
H43H C434 H43I 109.5 . .
N4 C441 C442 114.1(10) . .
N4 C441 H44A 108.7 . .
C442 C441 H44A 108.7 . .
N4 C441 H44B 108.7 . .
C442 C441 H44B 108.7 . .
H44A C441 H44B 107.6 . .
C441 C442 C443 113(3) . .
C441 C442 H44C 108.9 . .
C443 C442 H44C 108.9 . .
C441 C442 H44D 108.9 . .
C443 C442 H44D 108.9 . .
H44C C442 H44D 107.7 . .
C444 C443 C442 111(3) . .
C444 C443 H44E 109.5 . .
C442 C443 H44E 109.5 . .
C444 C443 H44F 109.5 . .
C442 C443 H44F 109.5 . .
H44E C443 H44F 108.1 . .
C443 C444 H44G 109.5 . .
C443 C444 H44H 109.5 . .
H44G C444 H44H 109.5 . .
C443 C444 H44I 109.5 . .
H44G C444 H44I 109.5 . .
H44H C444 H44I 109.5 . .
O8 C1A O9 122.6(16) . .
O8 C1A C2A 120.0(17) . .
O9 C1A C2A 115.9(17) . .
C1A C2A H2A1 109.5 . .
C1A C2A H2A2 109.5 . .
H2A1 C2A H2A2 109.5 . .
C1A C2A H2A3 109.5 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
O1XB C1X O1XB 120(4) 2_655 .
O1XA C1X C2X 120(2) . .
O1XA C1X C2X 120(2) 2_655 .
O1XB C1X C2X 119.8(19) 2_655 .
O1XB C1X C2X 119.8(19) . .
C1X C2X H2X1 109.5 . .
C1X C2X H2X2 109.5 . .
H2X1 C2X H2X2 109.5 . .
C1X C2X H2X3 109.5 . .
H2X1 C2X H2X3 109.5 . .
H2X2 C2X H2X3 109.5 . .
C1X O1XA Ag1 125(3) . .
C1X O1XB Ag1 123(3) . .
Cl4A C1 Cl1 115(3) . .
Cl4A C1 Cl2 99(3) . .
Cl1 C1 Cl2 110(2) . .
Cl1 C1 Cl4B 106(3) . .
Cl2 C1 Cl4B 139(3) . .
Cl4A C1 Cl3 124(3) . .
Cl1 C1 Cl3 108(3) . .
Cl2 C1 Cl3 98(2) . .
Cl4B C1 Cl3 89(2) . .
Si1 O1 W1 125.2(6) . .
Si1 O1 W2 125.2(6) . .
W1 O1 W2 92.1(4) . .
Si1 O2 W4 128.4(7) . 2_655
Si1 O2 W3 128.3(6) . 2_655
W4 O2 W3 92.6(4) 2_655 2_655
Si1 O3 W5 126.5(7) . .
Si1 O3 W6 129.3(6) . .
W5 O3 W6 93.9(4) . .
Si1 O4 W8 123.3(6) . .
Si1 O4 W9 123.0(6) . .
W8 O4 W9 92.1(4) . .
Si1 O4 W7 124.0(7) . .
W8 O4 W7 92.8(4) . .
W9 O4 W7 92.6(4) . .
W2 O5 W1 141.4(6) 2_655 .
W2 O5 Ag1 109.2(5) 2_655 .
W1 O5 Ag1 108.5(5) . .
C1A O8 W5 125.5(13) . .
C1A O9 W6 126.1(13) . .
W1 O10 W2 119.3(6) . .
W2 O11 W3 152.0(7) 2_655 .
W4 O12 W3 116.6(6) . .
W4 O13 W5 148.3(7) 2_655 .
W5 O14 W6 116.8(6) . .
W6 O15 W1 150.3(7) . .
W7 O16 W1 152.7(7) . .
W8 O17 W2 152.2(7) . .
W8 O18 W3 149.0(7) 2_655 .
W4 O19 W9 149.9(8) . 2_655
W5 O20 W9 148.7(8) . .
W7 O21 W6 149.9(7) . .
W7 O22 W8 119.7(6) . .
W9 O23 W8 120.2(6) . .
W9 O24 W7 121.5(6) . .
O2 Si1 O1 111.5(6) . .
O2 Si1 O3 114.0(6) . .
O1 Si1 O3 111.3(6) . .
O2 Si1 O4 106.2(6) . .
O1 Si1 O4 108.5(6) . .
O3 Si1 O4 104.8(6) . .
O1XB Ag1 O5 159.2(11) . .
O1XA Ag1 O5 158.7(10) . .
O5 Ag1 Ag1 88.9(3) . 2_655
O25 W1 O10 98.3(6) . .
O25 W1 O15 102.5(6) . .
O10 W1 O15 159.1(5) . .
O25 W1 O16 98.0(5) . .
O10 W1 O16 91.5(5) . .
O15 W1 O16 86.5(5) . .
O25 W1 O5 96.6(5) . .
O10 W1 O5 90.5(5) . .
O15 W1 O5 86.3(5) . .
O16 W1 O5 164.8(5) . .
O25 W1 O1 172.4(5) . .
O10 W1 O1 74.3(4) . .
O15 W1 O1 84.8(5) . .
O16 W1 O1 84.2(4) . .
O5 W1 O1 81.9(4) . .
O26 W2 O11 101.5(6) . 2_655
O26 W2 O10 99.0(6) . .
O11 W2 O10 159.5(5) 2_655 .
O26 W2 O17 97.6(5) . .
O11 W2 O17 86.3(5) 2_655 .
O10 W2 O17 91.1(5) . .
O26 W2 O5 97.4(5) . 2_655
O11 W2 O5 87.2(5) 2_655 2_655
O10 W2 O5 90.2(5) . 2_655
O17 W2 O5 164.6(5) . 2_655
O26 W2 O1 173.2(5) . .
O11 W2 O1 85.2(5) 2_655 .
O10 W2 O1 74.3(4) . .
O17 W2 O1 83.6(4) . .
O5 W2 O1 81.9(4) 2_655 .
O27 W3 O11 102.1(6) . .
O27 W3 O12 98.9(7) . .
O11 W3 O12 158.9(6) . .
O27 W3 O6 97.8(7) . .
O11 W3 O6 90.7(6) . .
O12 W3 O6 89.1(6) . .
O27 W3 O18 97.4(6) . .
O11 W3 O18 84.8(5) . .
O12 W3 O18 89.9(6) . .
O6 W3 O18 164.7(6) . .
O27 W3 O2 173.0(6) . 2_655
O11 W3 O2 84.9(5) . 2_655
O12 W3 O2 74.1(5) . 2_655
O6 W3 O2 82.0(5) . 2_655
O18 W3 O2 83.1(5) . 2_655
O28 W4 O13 101.2(6) . 2_655
O28 W4 O12 96.8(7) . .
O13 W4 O12 162.0(5) 2_655 .
O28 W4 O19 98.5(6) . .
O13 W4 O19 87.5(6) 2_655 .
O12 W4 O19 90.4(6) . .
O28 W4 O7 95.6(6) . .
O13 W4 O7 90.3(7) 2_655 .
O12 W4 O7 87.5(7) . .
O19 W4 O7 165.9(6) . .
O28 W4 O2 172.6(7) . 2_655
O13 W4 O2 85.8(5) 2_655 2_655
O12 W4 O2 76.3(5) . 2_655
O19 W4 O2 84.3(5) . 2_655
O7 W4 O2 81.7(5) . 2_655
O29 W5 O20 99.7(6) . .
O29 W5 O14 98.9(6) . .
O20 W5 O14 91.2(6) . .
O29 W5 O13 100.7(6) . .
O20 W5 O13 88.4(6) . .
O14 W5 O13 160.2(5) . .
O29 W5 O8 94.3(7) . .
O20 W5 O8 165.9(6) . .
O14 W5 O8 87.5(6) . .
O13 W5 O8 88.1(6) . .
O29 W5 O3 172.1(6) . .
O20 W5 O3 85.4(5) . .
O14 W5 O3 74.8(5) . .
O13 W5 O3 85.5(5) . .
O8 W5 O3 80.8(5) . .
O30 W6 O15 102.7(6) . .
O30 W6 O14 97.8(6) . .
O15 W6 O14 159.5(6) . .
O30 W6 O21 99.6(6) . .
O15 W6 O21 85.8(5) . .
O14 W6 O21 90.7(5) . .
O30 W6 O9 95.3(7) . .
O15 W6 O9 90.4(6) . .
O14 W6 O9 87.8(6) . .
O21 W6 O9 165.1(6) . .
O30 W6 O3 171.5(5) . .
O15 W6 O3 85.3(5) . .
O14 W6 O3 74.3(5) . .
O21 W6 O3 83.9(5) . .
O9 W6 O3 81.4(6) . .
O31 W7 O16 102.4(5) . .
O31 W7 O22 98.6(6) . .
O16 W7 O22 90.3(5) . .
O31 W7 O21 100.7(6) . .
O16 W7 O21 83.9(5) . .
O22 W7 O21 160.6(5) . .
O31 W7 O24 101.4(5) . .
O16 W7 O24 156.0(5) . .
O22 W7 O24 88.7(5) . .
O21 W7 O24 89.1(5) . .
O31 W7 O4 170.3(6) . .
O16 W7 O4 84.2(4) . .
O22 W7 O4 74.1(5) . .
O21 W7 O4 86.9(5) . .
O24 W7 O4 72.5(5) . .
O32 W8 O17 103.5(6) . .
O32 W8 O18 101.0(6) . 2_655
O17 W8 O18 85.7(5) . 2_655
O32 W8 O23 99.6(6) . .
O17 W8 O23 156.9(5) . .
O18 W8 O23 89.0(6) 2_655 .
O32 W8 O22 98.5(6) . .
O17 W8 O22 89.3(5) . .
O18 W8 O22 160.6(5) 2_655 .
O23 W8 O22 88.2(6) . .
O32 W8 O4 169.2(6) . .
O17 W8 O4 83.8(4) . .
O18 W8 O4 87.4(5) 2_655 .
O23 W8 O4 73.5(5) . .
O22 W8 O4 73.4(5) . .
O33 W9 O24 99.3(7) . .
O33 W9 O23 98.7(7) . .
O24 W9 O23 90.3(6) . .
O33 W9 O19 101.7(7) . 2_655
O24 W9 O19 158.7(5) . 2_655
O23 W9 O19 89.9(6) . 2_655
O33 W9 O20 100.8(6) . .
O24 W9 O20 88.5(6) . .
O23 W9 O20 160.4(5) . .
O19 W9 O20 84.1(6) 2_655 .
O33 W9 O4 169.5(6) . .
O24 W9 O4 73.3(4) . .
O23 W9 O4 74.2(5) . .
O19 W9 O4 86.2(5) 2_655 .
O20 W9 O4 86.7(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C131 1.48(4) .
N1 C141 1.52(3) .
N1 C121 1.52(3) .
N1 C111 1.53(3) .
C111 C112 1.46(3) .
C111 H11A 0.9900 .
C111 H11B 0.9900 .
C112 C113 1.54(3) .
C112 H11C 0.9900 .
C112 H11D 0.9900 .
C113 C114 1.50(3) .
C113 H11E 0.9900 .
C113 H11F 0.9900 .
C114 H11G 0.9800 .
C114 H11H 0.9800 .
C114 H11I 0.9800 .
C121 C122 1.48(3) .
C121 H12A 0.9900 .
C121 H12B 0.9900 .
C122 C123 1.56(4) .
C122 H12C 0.9900 .
C122 H12D 0.9900 .
C123 C124 1.532(10) .
C123 H12E 0.9900 .
C123 H12F 0.9900 .
C124 H12G 0.9800 .
C124 H12H 0.9800 .
C124 H12I 0.9800 .
C131 C132 1.53(5) .
C131 H13A 0.9900 .
C131 H13B 0.9900 .
C132 C133 1.55(4) .
C132 H13C 0.9900 .
C132 H13D 0.9900 .
C133 C134 1.62(5) .
C133 H13E 0.9900 .
C133 H13F 0.9900 .
C134 H13G 0.9800 .
C134 H13H 0.9800 .
C134 H13I 0.9800 .
C141 C142 1.536(10) .
C141 H14A 0.9900 .
C141 H14B 0.9900 .
C142 C143 1.540(10) .
C142 H14C 0.9900 .
C142 H14D 0.9900 .
C143 C144 1.527(10) .
C143 H14E 0.9900 .
C143 H14F 0.9900 .
C144 H14G 0.9800 .
C144 H14H 0.9800 .
C144 H14I 0.9800 .
N2 C221 1.49(4) .
N2 C241 1.494(10) .
N2 C211 1.506(10) .
N2 C231 1.59(4) .
C211 C212 1.539(10) .
C211 H21A 0.9900 .
C211 H21B 0.9900 .
C212 C213 1.539(10) .
C212 H21C 0.9900 .
C212 H21D 0.9900 .
C213 C214 1.542(10) .
C213 H21E 0.9900 .
C213 H21F 0.9900 .
C214 H21G 0.9800 .
C214 H21H 0.9800 .
C214 H21I 0.9800 .
C221 C222 1.50(5) .
C221 H22A 0.9900 .
C221 H22B 0.9900 .
C222 C223 1.537(10) .
C222 H22C 0.9900 .
C222 H22D 0.9900 .
C223 C224 1.50(5) .
C223 H22E 0.9900 .
C223 H22F 0.9900 .
C224 H22G 0.9800 .
C224 H22H 0.9800 .
C224 H22I 0.9800 .
C231 C232 1.55(4) .
C231 H23A 0.9900 .
C231 H23B 0.9900 .
C232 C233 1.545(10) .
C232 H23C 0.9900 .
C232 H23D 0.9900 .
C233 C234 1.534(10) .
C233 H23E 0.9900 .
C233 H23F 0.9900 .
C234 H23G 0.9800 .
C234 H23H 0.9800 .
C234 H23I 0.9800 .
C241 C242 1.541(10) .
C241 H24A 0.9900 .
C241 H24B 0.9900 .
C242 C243 1.537(10) .
C242 H24C 0.9900 .
C242 H24D 0.9900 .
C243 C244 1.529(10) .
C243 H24E 0.9900 .
C243 H24F 0.9900 .
C244 H24G 0.9800 .
C244 H24H 0.9800 .
C244 H24I 0.9800 .
N3 C311 1.49(3) 2
N3 C311 1.49(3) .
N3 C321 1.51(3) .
N3 C321 1.51(3) 2
C311 C312 1.541(10) .
C311 H31A 0.9900 .
C311 H31B 0.9900 .
C312 C313 1.539(10) .
C312 H31C 0.9900 .
C312 H31D 0.9900 .
C313 C314 1.532(10) .
C313 H31E 0.9900 .
C313 H31F 0.9900 .
C314 H31G 0.9800 .
C314 H31H 0.9800 .
C314 H31I 0.9800 .
C321 C322 1.539(10) .
C321 H32A 0.9900 .
C321 H32B 0.9900 .
C322 C323 1.541(10) .
C322 H32C 0.9900 .
C322 H32D 0.9900 .
C323 C324 1.534(10) .
C323 H32E 0.9900 .
C323 H32F 0.9900 .
C324 H32G 0.9800 .
C324 H32H 0.9800 .
C324 H32I 0.9800 .
N4 C441 1.498(10) .
N4 C411 1.502(10) .
N4 C431 1.502(10) .
N4 C421 1.503(10) .
C411 C412 1.532(10) .
C411 H41A 0.9900 .
C411 H41B 0.9900 .
C412 C413 1.542(10) .
C412 H41C 0.9900 .
C412 H41D 0.9900 .
C413 C414 1.539(10) .
C413 H41E 0.9900 .
C413 H41F 0.9900 .
C414 H41G 0.9800 .
C414 H41H 0.9800 .
C414 H41I 0.9800 .
C421 C422 1.541(10) .
C421 H42A 0.9900 .
C421 H42B 0.9900 .
C422 C423 1.539(10) .
C422 H42C 0.9900 .
C422 H42D 0.9900 .
C423 C424 1.538(10) .
C423 H42E 0.9900 .
C423 H42F 0.9900 .
C424 H42G 0.9800 .
C424 H42H 0.9800 .
C424 H42I 0.9800 .
C431 C432 1.530(10) .
C431 H43A 0.9900 .
C431 H43B 0.9900 .
C432 C433 1.540(10) .
C432 H43C 0.9900 .
C432 H43D 0.9900 .
C433 C434 1.535(10) .
C433 H43E 0.9900 .
C433 H43F 0.9900 .
C434 H43G 0.9800 .
C434 H43H 0.9800 .
C434 H43I 0.9800 .
C441 C442 1.533(10) .
C441 H44A 0.9900 .
C441 H44B 0.9900 .
C442 C443 1.541(10) .
C442 H44C 0.9900 .
C442 H44D 0.9900 .
C443 C444 1.537(10) .
C443 H44E 0.9900 .
C443 H44F 0.9900 .
C444 H44G 0.9800 .
C444 H44H 0.9800 .
C444 H44I 0.9800 .
C1A O8 1.500(10) .
C1A O9 1.506(10) .
C1A C2A 1.545(10) .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C2A H2A3 0.9800 .
C1X O1XA 1.33(4) .
C1X O1XA 1.33(4) 2_655
C1X O1XB 1.35(4) 2_655
C1X O1XB 1.35(4) .
C1X C2X 1.40(4) .
C2X H2X1 0.9800 .
C2X H2X2 0.9800 .
C2X H2X3 0.9800 .
O1XA Ag1 2.19(3) .
O1XB Ag1 2.19(3) .
C1 Cl4A 1.64(5) .
C1 Cl1 1.72(4) .
C1 Cl2 1.75(4) .
C1 Cl4B 1.78(5) .
C1 Cl3 1.79(4) .
O1 Si1 1.607(11) .
O1 W1 2.287(11) .
O1 W2 2.287(11) .
O2 Si1 1.600(11) .
O2 W4 2.205(10) 2_655
O2 W3 2.281(12) 2_655
O3 Si1 1.630(12) .
O3 W5 2.223(11) .
O3 W6 2.224(12) .
O4 Si1 1.656(12) .
O4 W8 2.310(12) .
O4 W9 2.315(11) .
O4 W7 2.315(11) .
O5 W2 1.919(10) 2_655
O5 W1 1.950(10) .
O5 Ag1 2.303(11) .
O6 W3 1.933(14) .
O7 W4 1.977(15) .
O8 W5 1.996(16) .
O9 W6 1.962(15) .
O10 W1 1.907(12) .
O10 W2 1.910(12) .
O11 W2 1.886(12) 2_655
O11 W3 1.906(12) .
O12 W4 1.898(15) .
O12 W3 1.913(14) .
O13 W4 1.847(17) 2_655
O13 W5 1.963(17) .
O14 W5 1.894(14) .
O14 W6 1.920(11) .
O15 W6 1.880(11) .
O15 W1 1.919(12) .
O16 W7 1.878(11) .
O16 W1 1.926(11) .
O17 W8 1.884(11) .
O17 W2 1.913(11) .
O18 W8 1.905(13) 2_655
O18 W3 1.974(13) .
O19 W4 1.923(14) .
O19 W9 1.939(15) 2_655
O20 W5 1.893(13) .
O20 W9 1.942(15) .
O21 W7 1.922(13) .
O21 W6 1.946(12) .
O22 W7 1.914(13) .
O22 W8 1.961(13) .
O23 W9 1.896(14) .
O23 W8 1.945(13) .
O24 W9 1.894(13) .
O24 W7 1.944(12) .
O25 W1 1.707(12) .
O26 W2 1.712(12) .
O27 W3 1.706(15) .
O28 W4 1.706(13) .
O29 W5 1.707(13) .
O30 W6 1.677(14) .
O31 W7 1.715(12) .
O32 W8 1.704(12) .
O33 W9 1.720(13) .
Ag1 Ag1 3.125(5) 2_655
