#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:36:07 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/27/7132732.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_7132732
loop_
_publ_author_name
'Ma, Along'
'Ren, Yonggang'
'Zuo, Yang'
'Wang, Jiawei'
'Huang, Shutong'
'Ma, Xiaoshuang'
'Wang, Shuxin'
_publ_section_title
;
 Ligand-controlled exposure of active sites on the
 Pd₁Ag₁₄ nanocluster surface to boost
 electrocatalytic CO₂ reduction.
;
_journal_issue                   23
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3162
_journal_page_last               3165
_journal_paper_doi               10.1039/d4cc00152d
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C192 H138 Ag14 F36 P8 Pd S6, 2(C H2 Cl2)'
_chemical_formula_sum            'C194 H142 Ag14 Cl4 F36 P8 Pd S6'
_chemical_formula_weight         5355.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-01-02
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-01-10 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.07(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.460(9)
_cell_length_b                   36.131(11)
_cell_length_c                   18.471(6)
_cell_measurement_reflns_used    9430
_cell_measurement_temperature    170
_cell_measurement_theta_max      24.242
_cell_measurement_theta_min      2.276
_cell_volume                     10945(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            62648
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.058
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.541
_exptl_absorpt_correction_T_max  0.1378
_exptl_absorpt_correction_T_min  0.0816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1486 before and 0.0647 after correction.
The Ratio of minimum to maximum transmission is 0.5922.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       block
_exptl_crystal_F_000             5236
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.528
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1006
_refine_ls_number_reflns         19235
_refine_ls_number_restraints     1082
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0523P)²+194.1753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1956
_refine_ls_wR_factor_ref         0.2074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13403
_reflns_number_total             19235
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc00152d2.cif
_cod_data_source_block           wsx0428a_0m
_cod_depositor_comments
'Adding full bibliography for 7132732--7132733.cif.'
_cod_database_code               7132732
_shelx_shelxl_version_number     2019/2
_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_max   0.927
_shelx_estimated_absorpt_t_min   0.887
_olex2_refinement_description
;
1. Others
 Fixed Sof: Pd7(0.5)
 Fixed Uiso: H86(0.082) H28(0.079) H34(0.09) H14(0.07) H9(0.068) H39(0.074)
 H88(0.072) H91(0.068) H21(0.057) H35(0.065) H105(0.086) H54(0.083) H4(0.055)
 H3(0.077) H10(0.078) H23(0.08) H2(0.064) H19(0.074) H8(0.08) H61(0.081)
 H78(0.106) H27(0.101) H7(0.07) H6(0.061) H68(0.093) H69(0.098) H70(0.103)
 H11(0.089) H41(0.077) H49(0.102) H31(0.056) H42(0.072) H29(0.078) H60(0.069)
 H25(0.061) H26(0.061) H22(0.076) H17(0.069) H30(0.059) H15(0.048) H45(0.071)
 H64(0.076) H71(0.088) H33(0.081) H18(0.061) H38(0.13) H37(0.113) H57(0.135)
 H50(0.14) H40(0.133) H46(0.135) H52(0.149) H44(0.118) H43(0.141) H58(0.146)
 H55(0.121) H51(0.147) H56(0.146) H59(0.138) H63(0.147) H65(0.095) H72(0.128)
 H66(0.1) H76(0.067) H74(0.057) H79(0.062) H89(0.084) H92(0.064) H85(0.097)
 H95A(0.199) H95B(0.199)
 Fixed X: Pd7(0.5) H86(0.029401) H28(-0.051203) H34(-0.026914) H14(0.077978)
 H9(0.134296) H39(0.048838) H88(0.132331) H91(0.244411) H21(0.273)
 H35(0.077427) H105(0.059244) H54(0.069047) H4(0.31019) H3(0.300388)
 H10(0.174916) H23(0.806716) H2(0.753739) H19(0.85453) H8(0.931414)
 H61(0.907508) H78(0.927758) H27(0.889076) H7(0.768221) H6(0.686048)
 H68(0.845582) H69(0.588753) H70(0.630253) H11(0.677899) H41(0.642546)
 H49(0.5949) H31(0.266963) H42(0.166378) H29(0.203663) H60(0.341532)
 H25(0.442118) H26(0.490674) H22(0.61232) H17(0.727926) H30(0.721887)
 H15(0.600242) H45(0.466325) H64(0.437814) H71(0.366488) H33(0.323672)
 H18(0.352182) H38(0.927513) H37(0.800128) H57(0.721497) H50(0.848881)
 H40(0.95189) H46(0.454807) H52(0.474461) H44(0.556037) H43(0.598307)
 H58(0.516731) H55(0.553668) H51(0.785112) H56(0.80334) H59(0.696733)
 H63(0.571897) H65(0.443646) H72(0.287643) H66(0.349831) H76(0.830787)
 H74(0.585487) H79(0.723749) H89(0.65594) H92(0.759727) H85(0.901324)
 H95A(0.192638) H95B(0.141459)
 Fixed Y: Pd7(0.5) H86(0.425271) H28(0.474245) H34(0.534493) H14(0.545769)
 H9(0.436547) H39(0.585077) H88(0.636268) H91(0.630486) H21(0.573512)
 H35(0.528102) H105(0.41667) H54(0.457547) H4(0.470878) H3(0.430001)
 H10(0.402897) H23(0.617149) H2(0.525081) H19(0.492396) H8(0.522087)
 H61(0.584464) H78(0.663124) H27(0.653767) H7(0.622139) H6(0.599868)
 H68(0.640852) H69(0.716342) H70(0.726098) H11(0.676457) H41(0.607303)
 H49(0.656944) H31(0.554733) H42(0.527311) H29(0.48827) H60(0.476652)
 H25(0.504075) H26(0.585875) H22(0.588662) H17(0.557114) H30(0.522779)
 H15(0.519991) H45(0.606228) H64(0.669373) H71(0.700588) H33(0.668658)
 H18(0.605513) H38(0.375393) H37(0.36215) H57(0.323483) H50(0.336725)
 H40(0.36268) H46(0.289975) H52(0.352565) H44(0.369494) H43(0.261243)
 H58(0.244313) H55(0.292621) H51(0.281356) H56(0.229896) H59(0.209799)
 H63(0.241161) H65(0.346188) H72(0.272232) H66(0.365106) H76(0.448673)
 H74(0.438261) H79(0.44974) H89(0.303888) H92(0.389766) H85(0.307963)
 H95A(0.61423) H95B(0.594444)
 Fixed Z: Pd7(0.5) H86(0.286224) H28(0.218241) H34(0.267287) H14(0.384316)
 H9(0.403256) H39(0.596113) H88(0.600249) H91(0.559029) H21(0.513673)
 H35(0.550756) H105(0.604879) H54(0.510184) H4(0.628754) H3(0.72345)
 H10(0.711513) H23(0.826646) H2(0.693271) H19(0.788842) H8(0.903315)
 H61(0.922218) H78(0.644951) H27(0.511843) H7(0.446037) H6(0.513337)
 H68(0.712253) H69(0.80015) H70(0.693916) H11(0.639872) H41(0.798295)
 H49(0.85234) H31(0.687308) H42(0.726762) H29(0.834361) H60(0.902508)
 H25(0.863056) H26(0.887115) H22(0.992564) H17(0.988773) H30(0.879533)
 H15(0.774083) H45(0.637468) H64(0.615925) H71(0.683947) H33(0.773512)
 H18(0.795055) H38(0.866751) H37(0.774571) H57(0.942846) H50(1.035027)
 H40(0.996981) H46(0.939275) H52(0.918181) H44(0.846123) H43(0.816251)
 H58(0.888309) H55(0.644516) H51(0.793321) H56(0.724039) H59(0.614995)
 H63(0.575232) H65(0.572397) H72(0.611419) H66(0.741564) H76(0.874988)
 H74(0.812697) H79(1.038031) H89(0.498574) H92(0.639182) H85(0.603039)
 H95A(0.749665) H95B(0.795767)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag Ag 0.46351(5) 0.52295(2) 0.62467(5) 0.0305(2) Uani 1 1 d . . . . .
Ag3 Ag 0.33917(5) 0.50087(3) 0.48529(5) 0.0331(2) Uani 1 1 d . . . . .
Ag5 Ag 0.42935(6) 0.56902(2) 0.48842(5) 0.0339(2) Uani 1 1 d . . . . .
Pd7 Pd 0.500000 0.500000 0.500000 0.0251(3) Uani 1 2 d S . P . .
Ag1 Ag 0.44934(6) 0.44555(3) 0.57804(5) 0.0341(2) Uani 1 1 d . . . . .
Ag4 Ag 0.59568(6) 0.55454(3) 0.58868(5) 0.0329(2) Uani 1 1 d . . . . .
Ag2 Ag 0.59855(8) 0.38682(3) 0.68256(6) 0.0524(3) Uani 1 1 d . . . . .
Ag6 Ag 0.60630(6) 0.47864(3) 0.64129(5) 0.0329(2) Uani 1 1 d . . . . .
P09 P 0.2022(2) 0.50147(11) 0.49294(19) 0.0428(8) Uani 1 1 d . . . . .
S0A S 0.4551(3) 0.40347(10) 0.6836(2) 0.0512(9) Uani 1 1 d . . . . .
P0B P 0.4408(2) 0.55088(9) 0.73615(17) 0.0344(7) Uani 1 1 d . . . . .
S0C S 0.5951(3) 0.36534(9) 0.5484(2) 0.0510(9) Uani 1 1 d . . . . .
S1 S 0.7044(2) 0.43909(10) 0.73528(18) 0.0437(8) Uani 1 1 d . . . . .
P2 P 0.6967(2) 0.59807(10) 0.67133(19) 0.0423(8) Uani 1 1 d . . . . .
P3 P 0.6507(4) 0.33372(12) 0.7737(3) 0.0745(13) Uani 1 1 d . . . . .
C86 C 0.0393(6) 0.4497(2) 0.3061(5) 0.069(3) Uani 1 1 d G . . . .
H86 H 0.029401 0.425271 0.286224 0.082 Uiso 1 1 calc R U . . .
C28 C -0.0086(5) 0.4788(3) 0.2658(4) 0.066(3) Uani 1 1 d G . . . .
H28 H -0.051203 0.474245 0.218241 0.079 Uiso 1 1 calc R U . . .
C34 C 0.0058(6) 0.5146(3) 0.2949(5) 0.075(4) Uani 1 1 d G . . . .
H34 H -0.026914 0.534493 0.267287 0.090 Uiso 1 1 calc R U . . .
C14 C 0.0681(6) 0.5213(2) 0.3644(5) 0.059(3) Uani 1 1 d G . . . .
H14 H 0.077978 0.545769 0.384316 0.070 Uiso 1 1 calc R U . . .
C16 C 0.1160(5) 0.4922(3) 0.4048(4) 0.052(2) Uani 1 1 d G . . . .
C9 C 0.1016(5) 0.4564(2) 0.3757(5) 0.057(3) Uani 1 1 d G . . . .
H9 H 0.134296 0.436547 0.403256 0.068 Uiso 1 1 calc R U . . .
C39 C 0.0943(5) 0.5827(3) 0.5794(5) 0.062(3) Uani 1 1 d G . . . .
H39 H 0.048838 0.585077 0.596113 0.074 Uiso 1 1 calc R U . . .
C88 C 0.1439(6) 0.6131(2) 0.5818(5) 0.060(3) Uani 1 1 d G . . . .
H88 H 0.132331 0.636268 0.600249 0.072 Uiso 1 1 calc R U . . .
C91 C 0.2105(5) 0.6097(2) 0.5574(5) 0.057(3) Uani 1 1 d G . . . .
H91 H 0.244411 0.630486 0.559029 0.068 Uiso 1 1 calc R U . . .
C21 C 0.2275(4) 0.5759(3) 0.5304(5) 0.048(3) Uani 1 1 d G . . . .
H21 H 0.273000 0.573512 0.513673 0.057 Uiso 1 1 calc R U . . .
C47 C 0.1779(5) 0.5455(2) 0.5280(5) 0.046(2) Uani 1 1 d G . . . .
C35 C 0.1113(5) 0.5489(2) 0.5524(5) 0.054(3) Uani 1 1 d G . . . .
H35 H 0.077427 0.528102 0.550756 0.065 Uiso 1 1 calc R U . . .
C105 C 0.1102(5) 0.4277(3) 0.6097(6) 0.071(4) Uani 1 1 d G . . . .
H105 H 0.059244 0.416670 0.604879 0.086 Uiso 1 1 calc R U . . .
C54 C 0.1160(5) 0.4520(3) 0.5535(5) 0.069(4) Uani 1 1 d G . . . .
H54 H 0.069047 0.457547 0.510184 0.083 Uiso 1 1 calc R U . . .
C1 C 0.1905(6) 0.4681(2) 0.5606(4) 0.051(3) Uani 1 1 d G . . . .
C4 C 0.2593(5) 0.4599(3) 0.6239(5) 0.046(3) Uani 1 1 d G . . . .
H4 H 0.310190 0.470878 0.628754 0.055 Uiso 1 1 calc R U . . .
C3 C 0.2534(5) 0.4356(3) 0.6802(4) 0.064(4) Uani 1 1 d G . . . .
H3 H 0.300388 0.430001 0.723450 0.077 Uiso 1 1 calc R U . . .
C10 C 0.1789(6) 0.4195(3) 0.6731(5) 0.065(3) Uani 1 1 d G . . . .
H10 H 0.174916 0.402897 0.711513 0.078 Uiso 1 1 calc R U . . .
C23 C 0.8164(6) 0.5918(2) 0.8190(6) 0.067(4) Uani 1 1 d G . . . .
H23 H 0.806716 0.617149 0.826646 0.080 Uiso 1 1 calc R U . . .
C20 C 0.7708(5) 0.5742(3) 0.7510(5) 0.054(3) Uani 1 1 d G . . . .
C2 C 0.7850(5) 0.5371(3) 0.7397(4) 0.053(3) Uani 1 1 d G . . . .
H2 H 0.753739 0.525081 0.693271 0.064 Uiso 1 1 calc R U . . .
C19 C 0.8448(6) 0.5177(2) 0.7965(6) 0.062(3) Uani 1 1 d G . . . .
H19 H 0.854530 0.492396 0.788842 0.074 Uiso 1 1 calc R U . . .
C8 C 0.8905(5) 0.5354(3) 0.8645(5) 0.067(4) Uani 1 1 d G . . . .
H8 H 0.931414 0.522087 0.903315 0.080 Uiso 1 1 calc R U . . .
C61 C 0.8763(6) 0.5724(3) 0.8757(4) 0.068(4) Uani 1 1 d G . . . .
H61 H 0.907508 0.584464 0.922218 0.081 Uiso 1 1 calc R U . . .
C78 C 0.8787(6) 0.6503(4) 0.6182(5) 0.088(6) Uani 1 1 d G . . . .
H78 H 0.927758 0.663124 0.644951 0.106 Uiso 1 1 calc R U . . .
C27 C 0.8557(6) 0.6447(3) 0.5392(5) 0.084(6) Uani 1 1 d G . . . .
H27 H 0.889076 0.653767 0.511843 0.101 Uiso 1 1 calc R U . . .
C7 C 0.7839(6) 0.6259(3) 0.5001(4) 0.058(4) Uani 1 1 d G . . . .
H7 H 0.768221 0.622139 0.446037 0.070 Uiso 1 1 calc R U . . .
C6 C 0.7351(5) 0.6127(3) 0.5401(5) 0.051(3) Uani 1 1 d G . . . .
H6 H 0.686048 0.599868 0.513337 0.061 Uiso 1 1 calc R U . . .
C5 C 0.7581(6) 0.6183(3) 0.6191(5) 0.054(3) Uani 1 1 d G . . . .
C68 C 0.8299(6) 0.6371(3) 0.6582(4) 0.078(5) Uani 1 1 d G . . . .
H68 H 0.845582 0.640852 0.712253 0.093 Uiso 1 1 calc R U . . .
C69 C 0.6081(8) 0.6962(2) 0.7782(7) 0.081(5) Uani 1 1 d G . . . .
H69 H 0.588753 0.716342 0.800150 0.098 Uiso 1 1 calc R U . . .
C70 C 0.6327(8) 0.7020(2) 0.7151(6) 0.086(5) Uani 1 1 d G . . . .
H70 H 0.630253 0.726098 0.693916 0.103 Uiso 1 1 calc R U . . .
C11 C 0.6611(7) 0.6725(3) 0.6830(5) 0.074(4) Uani 1 1 d G . . . .
H11 H 0.677899 0.676457 0.639872 0.089 Uiso 1 1 calc R U . . .
C24 C 0.6647(7) 0.6372(2) 0.7140(6) 0.057(3) Uani 1 1 d G . . . .
C41 C 0.6401(7) 0.6314(2) 0.7771(6) 0.064(4) Uani 1 1 d G . . . .
H41 H 0.642546 0.607303 0.798295 0.077 Uiso 1 1 calc R U . . .
C49 C 0.6117(8) 0.6609(3) 0.8092(6) 0.085(5) Uani 1 1 d G . . . .
H49 H 0.594900 0.656944 0.852340 0.102 Uiso 1 1 calc R U . . .
C32 C 0.3640(4) 0.5320(2) 0.7715(4) 0.036(2) Uani 1 1 d G . . . .
C31 C 0.2821(5) 0.5389(2) 0.7310(4) 0.047(3) Uani 1 1 d G . . . .
H31 H 0.266963 0.554733 0.687308 0.056 Uiso 1 1 calc R U . . .
C42 C 0.2224(4) 0.5226(3) 0.7544(5) 0.060(3) Uani 1 1 d G . . . .
H42 H 0.166378 0.527311 0.726762 0.072 Uiso 1 1 calc R U . . .
C29 C 0.2445(5) 0.4994(3) 0.8183(5) 0.065(4) Uani 1 1 d G . . . .
H29 H 0.203663 0.488270 0.834361 0.078 Uiso 1 1 calc R U . . .
C60 C 0.3264(6) 0.4925(2) 0.8588(4) 0.058(3) Uani 1 1 d G . . . .
H60 H 0.341532 0.476652 0.902508 0.069 Uiso 1 1 calc R U . . .
C25 C 0.3861(4) 0.5088(3) 0.8354(4) 0.051(3) Uani 1 1 d G . . . .
H25 H 0.442118 0.504075 0.863056 0.061 Uiso 1 1 calc R U . . .
C26 C 0.5376(5) 0.5731(2) 0.8856(5) 0.051(3) Uani 1 1 d G . . . .
H26 H 0.490674 0.585875 0.887115 0.061 Uiso 1 1 calc R U . . .
C22 C 0.6099(6) 0.5747(3) 0.9482(4) 0.064(4) Uani 1 1 d G . . . .
H22 H 0.612320 0.588662 0.992564 0.076 Uiso 1 1 calc R U . . .
C17 C 0.6785(4) 0.5560(3) 0.9460(4) 0.057(3) Uani 1 1 d G . . . .
H17 H 0.727926 0.557114 0.988773 0.069 Uiso 1 1 calc R U . . .
C30 C 0.6750(4) 0.5356(2) 0.8811(5) 0.049(3) Uani 1 1 d G . . . .
H30 H 0.721887 0.522779 0.879533 0.059 Uiso 1 1 calc R U . . .
C15 C 0.6027(5) 0.5339(2) 0.8184(4) 0.040(2) Uani 1 1 d G . . . .
H15 H 0.600242 0.519991 0.774083 0.048 Uiso 1 1 calc R U . . .
C13 C 0.5340(4) 0.5527(2) 0.8207(4) 0.038(2) Uani 1 1 d G . . . .
C45 C 0.4374(6) 0.6189(2) 0.6651(5) 0.059(4) Uani 1 1 d G . . . .
H45 H 0.466325 0.606228 0.637468 0.071 Uiso 1 1 calc R U . . .
C64 C 0.4204(7) 0.6564(2) 0.6523(5) 0.063(4) Uani 1 1 d G . . . .
H64 H 0.437814 0.669373 0.615925 0.076 Uiso 1 1 calc R U . . .
C71 C 0.3781(7) 0.67495(18) 0.6927(6) 0.074(4) Uani 1 1 d G . . . .
H71 H 0.366488 0.700588 0.683947 0.088 Uiso 1 1 calc R U . . .
C33 C 0.3526(7) 0.6560(2) 0.7459(6) 0.067(4) Uani 1 1 d G . . . .
H33 H 0.323672 0.668658 0.773512 0.081 Uiso 1 1 calc R U . . .
C18 C 0.3696(6) 0.6185(2) 0.7587(5) 0.051(3) Uani 1 1 d G . . . .
H18 H 0.352182 0.605513 0.795055 0.061 Uiso 1 1 calc R U . . .
C12 C 0.4119(6) 0.59993(18) 0.7183(5) 0.042(2) Uani 1 1 d G . . . .
C38 C 0.8857(8) 0.3649(4) 0.8822(8) 0.108(6) Uani 1 1 d G . . . .
H38 H 0.927513 0.375393 0.866751 0.130 Uiso 1 1 calc R U . . .
C37 C 0.8100(9) 0.3570(3) 0.8274(5) 0.094(5) Uani 1 1 d G . . . .
H37 H 0.800128 0.362150 0.774571 0.113 Uiso 1 1 calc R U . . .
C36 C 0.7488(7) 0.3416(3) 0.8500(7) 0.082(3) Uani 1 1 d G . . . .
C57 C 0.7633(8) 0.3340(4) 0.9274(8) 0.113(6) Uani 1 1 d G . . . .
H57 H 0.721497 0.323483 0.942846 0.135 Uiso 1 1 calc R U . . .
C50 C 0.8390(10) 0.3419(4) 0.9822(5) 0.117(6) Uani 1 1 d G . . . .
H50 H 0.848881 0.336725 1.035027 0.140 Uiso 1 1 calc R U . . .
C40 C 0.9002(8) 0.3573(4) 0.9596(7) 0.111(6) Uani 1 1 d G . . . .
H40 H 0.951890 0.362680 0.996981 0.133 Uiso 1 1 calc R U . . .
C46 C 0.4879(9) 0.2968(4) 0.9100(9) 0.112(7) Uani 1 1 d G . . . .
H46 H 0.454807 0.289975 0.939275 0.135 Uiso 1 1 calc R U . . .
C52 C 0.4996(10) 0.3340(3) 0.8975(8) 0.124(8) Uani 1 1 d G . . . .
H52 H 0.474461 0.352565 0.918181 0.149 Uiso 1 1 calc R U . . .
C44 C 0.5481(9) 0.3441(2) 0.8547(8) 0.098(6) Uani 1 1 d G . . . .
H44 H 0.556037 0.369494 0.846123 0.118 Uiso 1 1 calc R U . . .
C53 C 0.5848(8) 0.3170(3) 0.8244(7) 0.082(4) Uani 1 1 d G . . . .
C43 C 0.5732(10) 0.2798(3) 0.8369(8) 0.117(7) Uani 1 1 d G . . . .
H43 H 0.598307 0.261243 0.816251 0.141 Uiso 1 1 calc R U . . .
C58 C 0.5247(10) 0.2697(2) 0.8797(9) 0.121(8) Uani 1 1 d G . . . .
H58 H 0.516731 0.244313 0.888309 0.146 Uiso 1 1 calc R U . . .
C55 C 0.6043(8) 0.2799(4) 0.6607(8) 0.101(5) Uani 1 1 d G . . . .
H55 H 0.553668 0.292621 0.644516 0.121 Uiso 1 1 calc R U . . .
C48 C 0.6677(10) 0.2918(3) 0.7254(7) 0.093(4) Uani 1 1 d G . . . .
C51 C 0.7418(9) 0.2732(4) 0.7491(7) 0.122(7) Uani 1 1 d G . . . .
H51 H 0.785112 0.281356 0.793321 0.147 Uiso 1 1 calc R U . . .
C56 C 0.7527(8) 0.2426(4) 0.7079(9) 0.122(7) Uani 1 1 d G . . . .
H56 H 0.803340 0.229896 0.724039 0.146 Uiso 1 1 calc R U . . .
C59 C 0.6893(11) 0.2307(3) 0.6431(8) 0.115(6) Uani 1 1 d G . . . .
H59 H 0.696733 0.209799 0.614995 0.138 Uiso 1 1 calc R U . . .
C63 C 0.6152(9) 0.2493(4) 0.6195(7) 0.123(7) Uani 1 1 d G . . . .
H63 H 0.571897 0.241161 0.575232 0.147 Uiso 1 1 calc R U . . .
C62 C 0.4036(7) 0.3609(2) 0.6598(6) 0.065(3) Uani 1 1 d G . . . .
C65 C 0.4098(7) 0.3387(3) 0.6006(6) 0.079(5) Uani 1 1 d G . . . .
H65 H 0.443646 0.346188 0.572397 0.095 Uiso 1 1 calc R U . . .
C73 C 0.3666(9) 0.3057(3) 0.5825(6) 0.108(4) Uani 1 1 d DG . . . .
C72 C 0.3172(8) 0.2948(3) 0.6238(7) 0.106(6) Uani 1 1 d G . . . .
H72 H 0.287643 0.272232 0.611419 0.128 Uiso 1 1 calc R U . . .
C67 C 0.3109(7) 0.3169(3) 0.6830(7) 0.134(5) Uani 1 1 d DG . . . .
C66 C 0.3541(8) 0.3500(3) 0.7011(6) 0.083(4) Uani 1 1 d G . . . .
H66 H 0.349831 0.365106 0.741564 0.100 Uiso 1 1 calc R U . . .
C76 C 0.7831(4) 0.4474(3) 0.8886(5) 0.056(3) Uani 1 1 d G . . . .
H76 H 0.830787 0.448673 0.874988 0.067 Uiso 1 1 calc R U . . .
C75 C 0.7072(5) 0.4431(3) 0.8317(3) 0.045(3) Uani 1 1 d G . . . .
C74 C 0.6374(4) 0.4412(3) 0.8516(4) 0.047(3) Uani 1 1 d G . . . .
H74 H 0.585487 0.438261 0.812697 0.057 Uiso 1 1 calc R U . . .
C77 C 0.6436(5) 0.4437(3) 0.9285(5) 0.053(3) Uani 1 1 d G . . . .
C79 C 0.7195(6) 0.4480(3) 0.9855(3) 0.052(3) Uani 1 1 d G . . . .
H79 H 0.723749 0.449740 1.038031 0.062 Uiso 1 1 calc R U . . .
C80 C 0.7893(4) 0.4499(3) 0.9655(4) 0.074(4) Uani 1 1 d G . . . .
F2 F 0.5524(6) 0.4731(3) 0.9769(5) 0.079(2) Uani 1 1 d . . . . .
F3 F 0.5798(6) 0.4165(3) 1.0061(6) 0.086(3) Uani 1 1 d . . . . .
F4 F 0.5025(6) 0.4321(3) 0.8933(5) 0.070(2) Uani 1 1 d . . . . .
F8 F 0.8753(7) 0.4905(4) 1.0533(6) 0.107(3) Uani 1 1 d . . . . .
F9 F 0.9309(7) 0.4510(4) 1.0026(6) 0.110(3) Uani 1 1 d . . . . .
C81 C 0.5694(11) 0.4411(5) 0.9484(9) 0.067(2) Uani 1 1 d . . . . .
F18 F 0.8825(7) 0.4353(4) 1.0862(6) 0.111(3) Uani 1 1 d . . . . .
F5 F 0.3054(11) 0.2781(4) 0.4632(8) 0.140(4) Uani 1 1 d . . . . .
F14 F 0.3890(11) 0.2461(3) 0.5478(8) 0.138(4) Uani 1 1 d . . . . .
C82 C 0.8689(12) 0.4547(7) 1.0242(11) 0.097(3) Uani 1 1 d . . . . .
F1 F 0.4300(10) 0.2910(3) 0.4942(7) 0.120(3) Uani 1 1 d . . . . .
C83 C 0.3781(19) 0.2818(6) 0.5238(12) 0.125(3) Uani 1 1 d D . . . .
C89 C 0.7032(6) 0.3161(3) 0.5317(6) 0.070(4) Uani 1 1 d G . . . .
H89 H 0.655940 0.303888 0.498574 0.084 Uiso 1 1 calc R U . . .
C90 C 0.6957(5) 0.3493(2) 0.5667(5) 0.048(2) Uani 1 1 d G . . . .
C92 C 0.7648(6) 0.3671(2) 0.6153(5) 0.053(3) Uani 1 1 d G . . . .
H92 H 0.759727 0.389766 0.639182 0.064 Uiso 1 1 calc R U . . .
C84 C 0.8415(5) 0.3517(3) 0.6288(6) 0.077(3) Uani 1 1 d G . . . .
C85 C 0.8490(6) 0.3185(3) 0.5938(8) 0.080(4) Uani 1 1 d G . . . .
H85 H 0.901324 0.307963 0.603039 0.097 Uiso 1 1 calc R U . . .
C87 C 0.7798(7) 0.3007(3) 0.5453(7) 0.147(6) Uani 1 1 d G . . . .
F6 F 0.9008(6) 0.4002(3) 0.7136(6) 0.090(3) Uani 1 1 d . . . . .
F7 F 0.9629(8) 0.3807(4) 0.6428(8) 0.115(3) Uani 1 1 d . . . . .
F10 F 0.9604(7) 0.3481(3) 0.7366(7) 0.107(3) Uani 1 1 d . . . . .
F13 F 0.7228(10) 0.2474(4) 0.4775(11) 0.177(5) Uani 1 1 d . . . . .
C93 C 0.9162(14) 0.3698(6) 0.6808(14) 0.095(2) Uani 1 1 d . . . . .
F11 F 0.8051(11) 0.2731(5) 0.4448(13) 0.186(5) Uani 1 1 d . . . . .
F12 F 0.8459(11) 0.2449(4) 0.5455(12) 0.186(5) Uani 1 1 d . . . . .
C94 C 0.794(2) 0.2646(8) 0.514(2) 0.170(5) Uani 1 1 d . . . . .
Cl1 Cl 0.2509(5) 0.6277(3) 0.8820(5) 0.162(3) Uani 1 1 d . . . . .
Cl2 Cl 0.1022(7) 0.6497(3) 0.7647(7) 0.224(5) Uani 1 1 d . . . . .
C95 C 0.1686(18) 0.6178(9) 0.7905(17) 0.166(12) Uani 1 1 d . . . . .
H95A H 0.192638 0.614230 0.749665 0.199 Uiso 1 1 calc R U . . .
H95B H 0.141459 0.594444 0.795767 0.199 Uiso 1 1 calc R U . . .
C96 C 0.2597(10) 0.3064(5) 0.7255(10) 0.168(4) Uani 1 1 d D . . . .
F16 F 0.1936(11) 0.3268(4) 0.7138(11) 0.185(5) Uani 1 1 d D . . . .
F17 F 0.2325(12) 0.2715(4) 0.7162(11) 0.172(5) Uani 1 1 d D . . . .
F15 F 0.2978(12) 0.3024(5) 0.8012(10) 0.197(5) Uani 1 1 d 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'
Ag Ag -0.8971 1.1015 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag3 Ag Ag5 60.78(4) . . ?
Ag3 Ag Ag1 60.23(3) . . ?
Ag3 Ag Ag6 107.61(5) . . ?
Ag5 Ag Ag1 108.84(4) . . ?
Pd7 Ag Ag3 58.52(4) . . ?
Pd7 Ag Ag5 58.62(3) . . ?
Pd7 Ag Ag1 58.52(2) . . ?
Pd7 Ag Ag4 58.75(3) . . ?
Pd7 Ag Ag6 58.46(3) . . ?
Ag4 Ag Ag3 109.14(5) . . ?
Ag4 Ag Ag5 60.67(4) . . ?
Ag4 Ag Ag1 108.01(4) . . ?
Ag4 Ag Ag6 60.56(4) . . ?
Ag6 Ag Ag5 108.84(4) . . ?
Ag6 Ag Ag1 58.79(4) . . ?
P0B Ag Ag3 125.61(9) . . ?
P0B Ag Ag5 116.68(9) . . ?
P0B Ag Pd7 172.52(9) . . ?
P0B Ag Ag1 128.58(9) . . ?
P0B Ag Ag4 114.18(9) . . ?
P0B Ag Ag6 121.52(9) . . ?
Ag Ag3 Ag5 60.46(3) . . ?
Ag Ag3 Ag1 60.88(4) . . ?
Ag Ag3 Ag4 108.75(5) . 3_666 ?
Ag Ag3 Ag6 107.26(5) . 3_666 ?
Pd7 Ag3 Ag 58.31(3) . . ?
Pd7 Ag3 Ag5 58.44(3) . . ?
Pd7 Ag3 Ag1 58.69(3) . . ?
Pd7 Ag3 Ag4 58.44(3) . 3_666 ?
Pd7 Ag3 Ag6 58.18(3) . 3_666 ?
Ag1 Ag3 Ag5 109.10(5) . . ?
Ag1 Ag3 Ag6 108.52(5) . 3_666 ?
Ag4 Ag3 Ag5 107.42(5) 3_666 . ?
Ag4 Ag3 Ag1 60.55(4) 3_666 . ?
Ag4 Ag3 Ag6 60.14(4) 3_666 3_666 ?
Ag6 Ag3 Ag5 58.43(3) 3_666 . ?
P09 Ag3 Ag 113.70(9) . . ?
P09 Ag3 Ag5 121.63(10) . . ?
P09 Ag3 Pd7 171.51(9) . . ?
P09 Ag3 Ag1 115.90(10) . . ?
P09 Ag3 Ag4 126.11(10) . 3_666 ?
P09 Ag3 Ag6 129.90(9) . 3_666 ?
Ag Ag5 Ag3 58.76(3) . . ?
Ag Ag5 Ag4 58.76(4) . . ?
Pd7 Ag5 Ag 57.38(3) . . ?
Pd7 Ag5 Ag3 57.41(4) . . ?
Pd7 Ag5 Ag1 59.04(3) . 3_666 ?
Pd7 Ag5 Ag4 57.67(3) . . ?
Pd7 Ag5 Ag6 58.67(3) . 3_666 ?
Ag1 Ag5 Ag 107.87(4) 3_666 . ?
Ag1 Ag5 Ag3 108.25(4) 3_666 . ?
Ag1 Ag5 Ag4 60.75(4) 3_666 . ?
Ag1 Ag5 Ag6 60.18(4) 3_666 3_666 ?
Ag4 Ag5 Ag3 106.00(4) . . ?
Ag6 Ag5 Ag 107.69(4) 3_666 . ?
Ag6 Ag5 Ag3 60.68(3) 3_666 . ?
Ag6 Ag5 Ag4 108.07(4) 3_666 . ?
S0C Ag5 Ag 139.08(9) 3_666 . ?
S0C Ag5 Ag3 140.09(11) 3_666 . ?
S0C Ag5 Pd7 157.28(10) 3_666 . ?
S0C Ag5 Ag1 98.25(10) 3_666 3_666 ?
S0C Ag5 Ag4 112.93(11) 3_666 . ?
S0C Ag5 Ag6 112.57(9) 3_666 3_666 ?
Ag Pd7 Ag 180.0 . 3_666 ?
Ag Pd7 Ag3 63.17(3) 3_666 3_666 ?
Ag Pd7 Ag3 116.83(3) . 3_666 ?
Ag Pd7 Ag3 116.83(3) 3_666 . ?
Ag Pd7 Ag3 63.17(3) . . ?
Ag Pd7 Ag5 64.00(3) . . ?
Ag Pd7 Ag5 116.00(3) 3_666 . ?
Ag Pd7 Ag5 64.00(3) 3_666 3_666 ?
Ag Pd7 Ag5 116.00(3) . 3_666 ?
Ag Pd7 Ag1 64.20(3) 3_666 3_666 ?
Ag Pd7 Ag1 115.80(3) 3_666 . ?
Ag Pd7 Ag1 115.80(3) . 3_666 ?
Ag Pd7 Ag1 64.20(3) . . ?
Ag Pd7 Ag4 62.99(3) . . ?
Ag Pd7 Ag4 117.01(3) . 3_666 ?
Ag Pd7 Ag4 117.01(3) 3_666 . ?
Ag Pd7 Ag4 62.99(3) 3_666 3_666 ?
Ag Pd7 Ag6 116.16(4) 3_666 . ?
Ag Pd7 Ag6 63.84(4) 3_666 3_666 ?
Ag Pd7 Ag6 116.16(4) . 3_666 ?
Ag Pd7 Ag6 63.84(4) . . ?
Ag3 Pd7 Ag3 180.0 3_666 . ?
Ag3 Pd7 Ag5 115.85(3) 3_666 . ?
Ag3 Pd7 Ag5 64.15(3) 3_666 3_666 ?
Ag3 Pd7 Ag5 64.15(3) . . ?
Ag3 Pd7 Ag5 115.85(3) . 3_666 ?
Ag3 Pd7 Ag1 116.34(3) 3_666 . ?
Ag3 Pd7 Ag1 116.34(3) . 3_666 ?
Ag3 Pd7 Ag1 63.66(3) 3_666 3_666 ?
Ag3 Pd7 Ag1 63.66(3) . . ?
Ag3 Pd7 Ag4 63.39(3) . 3_666 ?
Ag3 Pd7 Ag4 116.61(3) 3_666 3_666 ?
Ag3 Pd7 Ag4 63.39(3) 3_666 . ?
Ag3 Pd7 Ag4 116.61(3) . . ?
Ag3 Pd7 Ag6 115.81(4) 3_666 3_666 ?
Ag3 Pd7 Ag6 64.19(4) . 3_666 ?
Ag3 Pd7 Ag6 64.19(4) 3_666 . ?
Ag3 Pd7 Ag6 115.81(4) . . ?
Ag5 Pd7 Ag5 180.0 . 3_666 ?
Ag5 Pd7 Ag1 118.07(4) 3_666 3_666 ?
Ag5 Pd7 Ag1 61.93(4) 3_666 . ?
Ag5 Pd7 Ag1 61.94(4) . 3_666 ?
Ag5 Pd7 Ag1 118.06(4) . . ?
Ag1 Pd7 Ag1 180.00(4) . 3_666 ?
Ag4 Pd7 Ag5 63.89(4) 3_666 3_666 ?
Ag4 Pd7 Ag5 116.11(4) 3_666 . ?
Ag4 Pd7 Ag5 116.11(4) . 3_666 ?
Ag4 Pd7 Ag5 63.89(4) . . ?
Ag4 Pd7 Ag1 116.14(3) 3_666 3_666 ?
Ag4 Pd7 Ag1 116.14(3) . . ?
Ag4 Pd7 Ag1 63.86(3) . 3_666 ?
Ag4 Pd7 Ag1 63.86(3) 3_666 . ?
Ag4 Pd7 Ag4 180.0 . 3_666 ?
Ag4 Pd7 Ag6 63.78(3) . . ?
Ag4 Pd7 Ag6 116.22(3) 3_666 . ?
Ag4 Pd7 Ag6 63.79(3) 3_666 3_666 ?
Ag4 Pd7 Ag6 116.22(3) . 3_666 ?
Ag6 Pd7 Ag5 117.82(3) 3_666 3_666 ?
Ag6 Pd7 Ag5 117.82(3) . . ?
Ag6 Pd7 Ag5 62.18(3) . 3_666 ?
Ag6 Pd7 Ag5 62.18(3) 3_666 . ?
Ag6 Pd7 Ag1 62.33(4) 3_666 3_666 ?
Ag6 Pd7 Ag1 117.66(4) 3_666 . ?
Ag6 Pd7 Ag1 62.34(4) . . ?
Ag6 Pd7 Ag1 117.66(4) . 3_666 ?
Ag6 Pd7 Ag6 180.0 . 3_666 ?
Ag3 Ag1 Ag 58.89(4) . . ?
Ag3 Ag1 Ag4 59.34(3) . 3_666 ?
Ag5 Ag1 Ag 107.81(4) 3_666 . ?
Ag5 Ag1 Ag3 108.38(4) 3_666 . ?
Ag5 Ag1 Ag4 60.78(4) 3_666 3_666 ?
Ag5 Ag1 Ag6 59.95(4) 3_666 . ?
Pd7 Ag1 Ag 57.28(3) . . ?
Pd7 Ag1 Ag3 57.65(4) . . ?
Pd7 Ag1 Ag5 59.03(3) . 3_666 ?
Pd7 Ag1 Ag4 57.69(3) . 3_666 ?
Pd7 Ag1 Ag6 58.58(3) . . ?
Ag4 Ag1 Ag 106.22(4) 3_666 . ?
Ag6 Ag1 Ag 60.21(3) . . ?
Ag6 Ag1 Ag3 107.68(5) . . ?
Ag6 Ag1 Ag4 107.92(4) . 3_666 ?
S0A Ag1 Ag 112.65(9) . . ?
S0A Ag1 Ag3 137.60(10) . . ?
S0A Ag1 Ag5 113.35(10) . 3_666 ?
S0A Ag1 Pd7 157.93(11) . . ?
S0A Ag1 Ag4 139.99(10) . 3_666 ?
S0A Ag1 Ag6 99.40(11) . . ?
Ag Ag4 Ag3 108.45(4) . 3_666 ?
Ag Ag4 Ag5 60.57(4) . . ?
Ag Ag4 Ag1 107.49(4) . 3_666 ?
Ag Ag4 Ag6 60.38(3) . . ?
Ag3 Ag4 Ag5 107.15(4) 3_666 . ?
Ag3 Ag4 Ag1 60.12(3) 3_666 3_666 ?
Ag3 Ag4 Ag6 60.57(4) 3_666 . ?
Pd7 Ag4 Ag 58.26(3) . . ?
Pd7 Ag4 Ag3 58.17(4) . 3_666 ?
Pd7 Ag4 Ag5 58.44(3) . . ?
Pd7 Ag4 Ag1 58.46(3) . 3_666 ?
Pd7 Ag4 Ag6 58.25(3) . . ?
Ag1 Ag4 Ag5 58.47(4) 3_666 . ?
Ag6 Ag4 Ag5 108.62(4) . . ?
Ag6 Ag4 Ag1 108.52(4) . 3_666 ?
P2 Ag4 Ag 125.17(9) . . ?
P2 Ag4 Ag3 115.09(10) . 3_666 ?
P2 Ag4 Ag5 128.80(10) . . ?
P2 Ag4 Pd7 172.58(10) . . ?
P2 Ag4 Ag1 122.24(9) . 3_666 ?
P2 Ag4 Ag6 116.56(10) . . ?
S0A Ag2 S1 113.36(12) . . ?
S0C Ag2 S0A 111.99(13) . . ?
S0C Ag2 S1 111.07(12) . . ?
P3 Ag2 S0A 107.63(16) . . ?
P3 Ag2 S0C 107.36(13) . . ?
P3 Ag2 S1 104.94(16) . . ?
Ag Ag6 Ag3 106.39(4) . 3_666 ?
Ag Ag6 Ag4 59.05(3) . . ?
Ag5 Ag6 Ag 108.36(5) 3_666 . ?
Ag5 Ag6 Ag3 60.89(4) 3_666 3_666 ?
Ag5 Ag6 Ag1 59.86(4) 3_666 . ?
Ag5 Ag6 Ag4 108.72(4) 3_666 . ?
Pd7 Ag6 Ag 57.70(3) . . ?
Pd7 Ag6 Ag3 57.63(4) . 3_666 ?
Pd7 Ag6 Ag5 59.16(3) . 3_666 ?
Pd7 Ag6 Ag1 59.08(3) . . ?
Pd7 Ag6 Ag4 57.96(3) . . ?
Ag1 Ag6 Ag 61.00(4) . . ?
Ag1 Ag6 Ag3 108.16(4) . 3_666 ?
Ag1 Ag6 Ag4 108.57(4) . . ?
Ag4 Ag6 Ag3 59.30(3) . 3_666 ?
S1 Ag6 Ag 140.35(8) . . ?
S1 Ag6 Ag3 112.20(9) . 3_666 ?
S1 Ag6 Ag5 98.17(9) . 3_666 ?
S1 Ag6 Pd7 157.29(8) . . ?
S1 Ag6 Ag1 112.83(10) . . ?
S1 Ag6 Ag4 137.95(10) . . ?
C16 P09 Ag3 118.0(3) . . ?
C47 P09 Ag3 112.4(3) . . ?
C47 P09 C16 104.7(5) . . ?
C1 P09 Ag3 112.4(3) . . ?
C1 P09 C16 103.9(5) . . ?
C1 P09 C47 104.1(4) . . ?
Ag1 S0A Ag2 85.06(11) . . ?
C62 S0A Ag1 117.8(4) . . ?
C62 S0A Ag2 102.0(4) . . ?
C32 P0B Ag 120.1(3) . . ?
C32 P0B C13 104.9(4) . . ?
C32 P0B C12 103.7(4) . . ?
C13 P0B Ag 112.3(3) . . ?
C13 P0B C12 103.1(4) . . ?
C12 P0B Ag 111.1(3) . . ?
Ag5 S0C Ag2 85.42(11) 3_666 . ?
C90 S0C Ag5 115.8(4) . 3_666 ?
C90 S0C Ag2 102.7(4) . . ?
Ag6 S1 Ag2 85.60(12) . . ?
C75 S1 Ag2 102.0(3) . . ?
C75 S1 Ag6 116.0(3) . . ?
C20 P2 Ag4 111.1(4) . . ?
C20 P2 C5 103.6(5) . . ?
C5 P2 Ag4 110.7(3) . . ?
C24 P2 Ag4 120.6(4) . . ?
C24 P2 C20 105.2(5) . . ?
C24 P2 C5 104.2(5) . . ?
C36 P3 Ag2 115.3(5) . . ?
C36 P3 C48 103.8(7) . . ?
C53 P3 Ag2 116.9(5) . . ?
C53 P3 C36 104.2(7) . . ?
C53 P3 C48 102.2(6) . . ?
C48 P3 Ag2 112.8(5) . . ?
C28 C86 H86 120.0 . . ?
C28 C86 C9 120.0 . . ?
C9 C86 H86 120.0 . . ?
C86 C28 H28 120.0 . . ?
C86 C28 C34 120.0 . . ?
C34 C28 H28 120.0 . . ?
C28 C34 H34 120.0 . . ?
C28 C34 C14 120.0 . . ?
C14 C34 H34 120.0 . . ?
C34 C14 H14 120.0 . . ?
C16 C14 C34 120.0 . . ?
C16 C14 H14 120.0 . . ?
C14 C16 P09 119.9(6) . . ?
C14 C16 C9 120.0 . . ?
C9 C16 P09 119.9(6) . . ?
C86 C9 H9 120.0 . . ?
C16 C9 C86 120.0 . . ?
C16 C9 H9 120.0 . . ?
C88 C39 H39 120.0 . . ?
C88 C39 C35 120.0 . . ?
C35 C39 H39 120.0 . . ?
C39 C88 H88 120.0 . . ?
C39 C88 C91 120.0 . . ?
C91 C88 H88 120.0 . . ?
C88 C91 H91 120.0 . . ?
C88 C91 C21 120.0 . . ?
C21 C91 H91 120.0 . . ?
C91 C21 H21 120.0 . . ?
C47 C21 C91 120.0 . . ?
C47 C21 H21 120.0 . . ?
C21 C47 P09 118.9(5) . . ?
C21 C47 C35 120.0 . . ?
C35 C47 P09 121.1(5) . . ?
C39 C35 H35 120.0 . . ?
C47 C35 C39 120.0 . . ?
C47 C35 H35 120.0 . . ?
C54 C105 H105 120.0 . . ?
C54 C105 C10 120.0 . . ?
C10 C105 H105 120.0 . . ?
C105 C54 H54 120.0 . . ?
C1 C54 C105 120.0 . . ?
C1 C54 H54 120.0 . . ?
C54 C1 P09 122.8(5) . . ?
C54 C1 C4 120.0 . . ?
C4 C1 P09 117.2(5) . . ?
C1 C4 H4 120.0 . . ?
C1 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C10 C3 C4 120.0 . . ?
C10 C3 H3 120.0 . . ?
C105 C10 H10 120.0 . . ?
C3 C10 C105 120.0 . . ?
C3 C10 H10 120.0 . . ?
C20 C23 H23 120.0 . . ?
C20 C23 C61 120.0 . . ?
C61 C23 H23 120.0 . . ?
C23 C20 P2 123.0(6) . . ?
C2 C20 P2 116.9(6) . . ?
C2 C20 C23 120.0 . . ?
C20 C2 H2 120.0 . . ?
C20 C2 C19 120.0 . . ?
C19 C2 H2 120.0 . . ?
C2 C19 H19 120.0 . . ?
C8 C19 C2 120.0 . . ?
C8 C19 H19 120.0 . . ?
C19 C8 H8 120.0 . . ?
C19 C8 C61 120.0 . . ?
C61 C8 H8 120.0 . . ?
C23 C61 H61 120.0 . . ?
C8 C61 C23 120.0 . . ?
C8 C61 H61 120.0 . . ?
C27 C78 H78 120.0 . . ?
C27 C78 C68 120.0 . . ?
C68 C78 H78 120.0 . . ?
C78 C27 H27 120.0 . . ?
C78 C27 C7 120.0 . . ?
C7 C27 H27 120.0 . . ?
C27 C7 H7 120.0 . . ?
C6 C7 C27 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C5 P2 119.2(5) . . ?
C68 C5 P2 120.7(5) . . ?
C68 C5 C6 120.0 . . ?
C78 C68 H68 120.0 . . ?
C5 C68 C78 120.0 . . ?
C5 C68 H68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C70 C69 C49 120.0 . . ?
C49 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C11 120.0 . . ?
C11 C70 H70 120.0 . . ?
C70 C11 H11 120.0 . . ?
C70 C11 C24 120.0 . . ?
C24 C11 H11 120.0 . . ?
C11 C24 P2 121.2(6) . . ?
C41 C24 P2 118.8(6) . . ?
C41 C24 C11 120.0 . . ?
C24 C41 H41 120.0 . . ?
C24 C41 C49 120.0 . . ?
C49 C41 H41 120.0 . . ?
C69 C49 H49 120.0 . . ?
C41 C49 C69 120.0 . . ?
C41 C49 H49 120.0 . . ?
C31 C32 P0B 119.3(5) . . ?
C31 C32 C25 120.0 . . ?
C25 C32 P0B 120.5(5) . . ?
C32 C31 H31 120.0 . . ?
C42 C31 C32 120.0 . . ?
C42 C31 H31 120.0 . . ?
C31 C42 H42 120.0 . . ?
C31 C42 C29 120.0 . . ?
C29 C42 H42 120.0 . . ?
C42 C29 H29 120.0 . . ?
C42 C29 C60 120.0 . . ?
C60 C29 H29 120.0 . . ?
C29 C60 H60 120.0 . . ?
C29 C60 C25 120.0 . . ?
C25 C60 H60 120.0 . . ?
C32 C25 H25 120.0 . . ?
C60 C25 C32 120.0 . . ?
C60 C25 H25 120.0 . . ?
C22 C26 H26 120.0 . . ?
C22 C26 C13 120.0 . . ?
C13 C26 H26 120.0 . . ?
C26 C22 H22 120.0 . . ?
C17 C22 C26 120.0 . . ?
C17 C22 H22 120.0 . . ?
C22 C17 H17 120.0 . . ?
C30 C17 C22 120.0 . . ?
C30 C17 H17 120.0 . . ?
C17 C30 H30 120.0 . . ?
C17 C30 C15 120.0 . . ?
C15 C30 H30 120.0 . . ?
C30 C15 H15 120.0 . . ?
C13 C15 C30 120.0 . . ?
C13 C15 H15 120.0 . . ?
C26 C13 P0B 121.2(5) . . ?
C15 C13 P0B 118.8(5) . . ?
C15 C13 C26 120.0 . . ?
C64 C45 H45 120.0 . . ?
C64 C45 C12 120.0 . . ?
C12 C45 H45 120.0 . . ?
C45 C64 H64 120.0 . . ?
C45 C64 C71 120.0 . . ?
C71 C64 H64 120.0 . . ?
C64 C71 H71 120.0 . . ?
C64 C71 C33 120.0 . . ?
C33 C71 H71 120.0 . . ?
C71 C33 H33 120.0 . . ?
C18 C33 C71 120.0 . . ?
C18 C33 H33 120.0 . . ?
C33 C18 H18 120.0 . . ?
C33 C18 C12 120.0 . . ?
C12 C18 H18 120.0 . . ?
C45 C12 P0B 117.8(5) . . ?
C18 C12 P0B 122.1(5) . . ?
C18 C12 C45 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C40 120.0 . . ?
C40 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 P3 116.4(8) . . ?
C37 C36 C57 120.0 . . ?
C57 C36 P3 123.6(8) . . ?
C36 C57 H57 120.0 . . ?
C50 C57 C36 120.0 . . ?
C50 C57 H57 120.0 . . ?
C57 C50 H50 120.0 . . ?
C40 C50 C57 120.0 . . ?
C40 C50 H50 120.0 . . ?
C38 C40 H40 120.0 . . ?
C50 C40 C38 120.0 . . ?
C50 C40 H40 120.0 . . ?
C52 C46 H46 120.0 . . ?
C52 C46 C58 120.0 . . ?
C58 C46 H46 120.0 . . ?
C46 C52 H52 120.0 . . ?
C44 C52 C46 120.0 . . ?
C44 C52 H52 120.0 . . ?
C52 C44 H44 120.0 . . ?
C53 C44 C52 120.0 . . ?
C53 C44 H44 120.0 . . ?
C44 C53 P3 115.7(7) . . ?
C44 C53 C43 120.0 . . ?
C43 C53 P3 124.2(7) . . ?
C53 C43 H43 120.0 . . ?
C58 C43 C53 120.0 . . ?
C58 C43 H43 120.0 . . ?
C46 C58 H58 120.0 . . ?
C43 C58 C46 120.0 . . ?
C43 C58 H58 120.0 . . ?
C48 C55 H55 120.0 . . ?
C48 C55 C63 120.0 . . ?
C63 C55 H55 120.0 . . ?
C55 C48 P3 117.5(9) . . ?
C51 C48 P3 122.4(9) . . ?
C51 C48 C55 120.0 . . ?
C48 C51 H51 120.0 . . ?
C56 C51 C48 120.0 . . ?
C56 C51 H51 120.0 . . ?
C51 C56 H56 120.0 . . ?
C51 C56 C59 120.0 . . ?
C59 C56 H56 120.0 . . ?
C56 C59 H59 120.0 . . ?
C56 C59 C63 120.0 . . ?
C63 C59 H59 120.0 . . ?
C55 C63 H63 120.0 . . ?
C59 C63 C55 120.0 . . ?
C59 C63 H63 120.0 . . ?
C65 C62 S0A 121.8(7) . . ?
C65 C62 C66 120.0 . . ?
C66 C62 S0A 118.2(7) . . ?
C62 C65 H65 120.0 . . ?
C62 C65 C73 120.0 . . ?
C73 C65 H65 120.0 . . ?
C65 C73 C83 119.1(13) . . ?
C72 C73 C65 120.0 . . ?
C72 C73 C83 120.8(13) . . ?
C73 C72 H72 120.0 . . ?
C73 C72 C67 120.0 . . ?
C67 C72 H72 120.0 . . ?
C72 C67 C96 120.8(11) . . ?
C66 C67 C72 120.0 . . ?
C66 C67 C96 119.2(11) . . ?
C62 C66 H66 120.0 . . ?
C67 C66 C62 120.0 . . ?
C67 C66 H66 120.0 . . ?
C75 C76 H76 120.0 . . ?
C75 C76 C80 120.0 . . ?
C80 C76 H76 120.0 . . ?
C76 C75 S1 117.4(5) . . ?
C74 C75 S1 122.6(5) . . ?
C74 C75 C76 120.0 . . ?
C75 C74 H74 120.0 . . ?
C75 C74 C77 120.0 . . ?
C77 C74 H74 120.0 . . ?
C74 C77 C81 119.1(9) . . ?
C79 C77 C74 120.0 . . ?
C79 C77 C81 120.9(8) . . ?
C77 C79 H79 120.0 . . ?
C77 C79 C80 120.0 . . ?
C80 C79 H79 120.0 . . ?
C76 C80 C82 119.3(10) . . ?
C79 C80 C76 120.0 . . ?
C79 C80 C82 120.7(10) . . ?
F2 C81 C77 112.2(14) . . ?
F2 C81 F3 104.2(12) . . ?
F3 C81 C77 110.4(13) . . ?
F4 C81 C77 117.0(12) . . ?
F4 C81 F2 105.3(13) . . ?
F4 C81 F3 107.0(15) . . ?
F8 C82 C80 109.3(17) . . ?
F9 C82 C80 116.8(16) . . ?
F9 C82 F8 104.6(19) . . ?
F9 C82 F18 107.6(18) . . ?
F18 C82 C80 115.7(19) . . ?
F18 C82 F8 101.3(16) . . ?
F5 C83 C73 109.9(19) . . ?
F14 C83 C73 111.2(16) . . ?
F14 C83 F5 99.1(18) . . ?
F1 C83 C73 118.3(19) . . ?
F1 C83 F5 105.9(18) . . ?
F1 C83 F14 111(2) . . ?
C90 C89 H89 120.0 . . ?
C90 C89 C87 120.0 . . ?
C87 C89 H89 120.0 . . ?
C89 C90 S0C 116.1(6) . . ?
C89 C90 C92 120.0 . . ?
C92 C90 S0C 123.9(6) . . ?
C90 C92 H92 120.0 . . ?
C84 C92 C90 120.0 . . ?
C84 C92 H92 120.0 . . ?
C92 C84 C85 120.0 . . ?
C92 C84 C93 121.3(11) . . ?
C85 C84 C93 118.7(11) . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C87 120.0 . . ?
C87 C85 H85 120.0 . . ?
C89 C87 C94 124.1(16) . . ?
C85 C87 C89 120.0 . . ?
C85 C87 C94 115.8(16) . . ?
F6 C93 C84 113.0(17) . . ?
F7 C93 C84 111.0(18) . . ?
F7 C93 F6 104.9(18) . . ?
F7 C93 F10 107.1(19) . . ?
F10 C93 C84 113.3(18) . . ?
F10 C93 F6 107.0(18) . . ?
F13 C94 C87 111(2) . . ?
F13 C94 F11 92(3) . . ?
F11 C94 C87 105(3) . . ?
F12 C94 C87 124(3) . . ?
F12 C94 F13 114(3) . . ?
F12 C94 F11 105(3) . . ?
Cl1 C95 H95A 108.9 . . ?
Cl1 C95 H95B 108.9 . . ?
Cl2 C95 Cl1 113.4(18) . . ?
Cl2 C95 H95A 108.9 . . ?
Cl2 C95 H95B 108.9 . . ?
H95A C95 H95B 107.7 . . ?
F16 C96 C67 115.9(11) . . ?
F16 C96 F17 104.7(15) . . ?
F16 C96 F15 108.9(17) . . ?
F17 C96 C67 116.2(14) . . ?
F15 C96 C67 115.0(12) . . ?
F15 C96 F17 93.5(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag Ag3 2.8534(16) . ?
Ag Ag5 2.9034(14) . ?
Ag Pd7 2.7208(11) . ?
Ag Ag1 2.9116(15) . ?
Ag Ag4 2.8502(16) . ?
Ag Ag6 2.8892(17) . ?
Ag P0B 2.445(3) . ?
Ag3 Ag5 2.9127(15) . ?
Ag3 Pd7 2.7270(17) . ?
Ag3 Ag1 2.8927(15) . ?
Ag3 Ag4 2.8698(14) 3_666 ?
Ag3 Ag6 2.9068(14) 3_666 ?
Ag3 P09 2.443(4) . ?
Ag5 Pd7 2.7577(12) . ?
Ag5 Ag1 2.8381(17) 3_666 ?
Ag5 Ag4 2.9061(19) . ?
Ag5 Ag6 2.8406(14) 3_666 ?
Ag5 S0C 2.464(4) 3_666 ?
Pd7 Ag1 2.7579(10) 3_666 ?
Pd7 Ag1 2.7579(10) . ?
Pd7 Ag4 2.7349(11) . ?
Pd7 Ag4 2.7349(11) 3_666 ?
Pd7 Ag6 2.7435(13) 3_666 ?
Pd7 Ag6 2.7435(13) . ?
Ag1 Ag4 2.9051(15) 3_666 ?
Ag1 Ag6 2.8473(18) . ?
Ag1 S0A 2.447(3) . ?
Ag4 Ag6 2.8943(15) . ?
Ag4 P2 2.463(3) . ?
Ag2 S0A 2.582(4) . ?
Ag2 S0C 2.578(4) . ?
Ag2 S1 2.588(4) . ?
Ag2 P3 2.508(4) . ?
Ag6 S1 2.439(3) . ?
P09 C16 1.830(7) . ?
P09 C47 1.820(7) . ?
P09 C1 1.798(7) . ?
S0A C62 1.761(9) . ?
P0B C32 1.814(7) . ?
P0B C13 1.830(7) . ?
P0B C12 1.841(7) . ?
S0C C90 1.769(8) . ?
S1 C75 1.770(6) . ?
P2 C20 1.809(8) . ?
P2 C5 1.822(7) . ?
P2 C24 1.799(8) . ?
P3 C36 1.829(12) . ?
P3 C53 1.818(11) . ?
P3 C48 1.832(10) . ?
C86 H86 0.9500 . ?
C86 C28 1.3900 . ?
C86 C9 1.3900 . ?
C28 H28 0.9500 . ?
C28 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C16 1.3900 . ?
C16 C9 1.3900 . ?
C9 H9 0.9500 . ?
C39 H39 0.9500 . ?
C39 C88 1.3900 . ?
C39 C35 1.3900 . ?
C88 H88 0.9500 . ?
C88 C91 1.3900 . ?
C91 H91 0.9500 . ?
C91 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C47 1.3900 . ?
C47 C35 1.3900 . ?
C35 H35 0.9500 . ?
C105 H105 0.9500 . ?
C105 C54 1.3900 . ?
C105 C10 1.3900 . ?
C54 H54 0.9500 . ?
C54 C1 1.3900 . ?
C1 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C10 1.3900 . ?
C10 H10 0.9500 . ?
C23 H23 0.9500 . ?
C23 C20 1.3900 . ?
C23 C61 1.3900 . ?
C20 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C61 1.3900 . ?
C61 H61 0.9500 . ?
C78 H78 0.9500 . ?
C78 C27 1.3900 . ?
C78 C68 1.3900 . ?
C27 H27 0.9500 . ?
C27 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C6 1.3900 . ?
C6 H6 0.9500 . ?
C6 C5 1.3900 . ?
C5 C68 1.3900 . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C69 C49 1.3900 . ?
C70 H70 0.9500 . ?
C70 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C24 1.3900 . ?
C24 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C49 1.3900 . ?
C49 H49 0.9500 . ?
C32 C31 1.3900 . ?
C32 C25 1.3900 . ?
C31 H31 0.9500 . ?
C31 C42 1.3900 . ?
C42 H42 0.9500 . ?
C42 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C25 1.3900 . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C26 C22 1.3900 . ?
C26 C13 1.3900 . ?
C22 H22 0.9500 . ?
C22 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C15 1.3900 . ?
C15 H15 0.9500 . ?
C15 C13 1.3900 . ?
C45 H45 0.9500 . ?
C45 C64 1.3900 . ?
C45 C12 1.3900 . ?
C64 H64 0.9500 . ?
C64 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C12 1.3900 . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C38 C40 1.3900 . ?
C37 H37 0.9500 . ?
C37 C36 1.3900 . ?
C36 C57 1.3900 . ?
C57 H57 0.9500 . ?
C57 C50 1.3900 . ?
C50 H50 0.9500 . ?
C50 C40 1.3900 . ?
C40 H40 0.9500 . ?
C46 H46 0.9500 . ?
C46 C52 1.3900 . ?
C46 C58 1.3900 . ?
C52 H52 0.9500 . ?
C52 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C53 1.3900 . ?
C53 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C58 1.3900 . ?
C58 H58 0.9500 . ?
C55 H55 0.9500 . ?
C55 C48 1.3900 . ?
C55 C63 1.3900 . ?
C48 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C56 1.3900 . ?
C56 H56 0.9500 . ?
C56 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C63 1.3900 . ?
C63 H63 0.9500 . ?
C62 C65 1.3900 . ?
C62 C66 1.3900 . ?
C65 H65 0.9500 . ?
C65 C73 1.3900 . ?
C73 C72 1.3900 . ?
C73 C83 1.452(10) . ?
C72 H72 0.9500 . ?
C72 C67 1.3900 . ?
C67 C66 1.3900 . ?
C67 C96 1.430(9) . ?
C66 H66 0.9500 . ?
C76 H76 0.9500 . ?
C76 C75 1.3900 . ?
C76 C80 1.3900 . ?
C75 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C77 1.3900 . ?
C77 C79 1.3900 . ?
C77 C81 1.465(18) . ?
C79 H79 0.9500 . ?
C79 C80 1.3900 . ?
C80 C82 1.45(2) . ?
F2 C81 1.344(18) . ?
F3 C81 1.353(19) . ?
F4 C81 1.302(19) . ?
F8 C82 1.39(3) . ?
F9 C82 1.28(2) . ?
F18 C82 1.29(2) . ?
F5 C83 1.38(3) . ?
F14 C83 1.36(2) . ?
F1 C83 1.25(2) . ?
C89 H89 0.9500 . ?
C89 C90 1.3900 . ?
C89 C87 1.3900 . ?
C90 C92 1.3900 . ?
C92 H92 0.9500 . ?
C92 C84 1.3900 . ?
C84 C85 1.3900 . ?
C84 C93 1.48(2) . ?
C85 H85 0.9500 . ?
C85 C87 1.3900 . ?
C87 C94 1.47(3) . ?
F6 C93 1.33(2) . ?
F7 C93 1.31(2) . ?
F10 C93 1.31(2) . ?
F13 C94 1.34(3) . ?
F11 C94 1.40(4) . ?
F12 C94 1.14(3) . ?
Cl1 C95 1.84(3) . ?
Cl2 C95 1.59(3) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 F16 1.324(9) . ?
C96 F17 1.338(10) . ?
C96 F15 1.334(10) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag P0B C32 C31 -75.4(5) . . . . ?
Ag P0B C32 C25 100.3(5) . . . . ?
Ag P0B C13 C26 168.8(4) . . . . ?
Ag P0B C13 C15 -9.6(6) . . . . ?
Ag P0B C12 C45 -25.6(6) . . . . ?
Ag P0B C12 C18 157.5(5) . . . . ?
Ag3 P09 C16 C14 -102.2(5) . . . . ?
Ag3 P09 C16 C9 73.8(6) . . . . ?
Ag3 P09 C47 C21 13.9(6) . . . . ?
Ag3 P09 C47 C35 -165.7(4) . . . . ?
Ag3 P09 C1 C54 -152.2(5) . . . . ?
Ag3 P09 C1 C4 30.9(6) . . . . ?
Ag5 S0C C90 C89 -132.5(5) 3_666 . . . ?
Ag5 S0C C90 C92 50.0(7) 3_666 . . . ?
Ag1 S0A C62 C65 45.9(9) . . . . ?
Ag1 S0A C62 C66 -132.7(5) . . . . ?
Ag4 P2 C20 C23 -157.6(4) . . . . ?
Ag4 P2 C20 C2 26.7(6) . . . . ?
Ag4 P2 C5 C6 10.3(7) . . . . ?
Ag4 P2 C5 C68 -165.7(5) . . . . ?
Ag4 P2 C24 C11 -101.3(6) . . . . ?
Ag4 P2 C24 C41 75.9(7) . . . . ?
Ag2 S0A C62 C65 -44.9(7) . . . . ?
Ag2 S0A C62 C66 136.6(5) . . . . ?
Ag2 S0C C90 C89 136.5(5) . . . . ?
Ag2 S0C C90 C92 -41.1(7) . . . . ?
Ag2 S1 C75 C76 137.9(5) . . . . ?
Ag2 S1 C75 C74 -40.7(6) . . . . ?
Ag2 P3 C36 C37 -46.5(8) . . . . ?
Ag2 P3 C36 C57 131.6(6) . . . . ?
Ag2 P3 C53 C44 -44.1(9) . . . . ?
Ag2 P3 C53 C43 139.0(7) . . . . ?
Ag2 P3 C48 C55 -50.7(9) . . . . ?
Ag2 P3 C48 C51 126.0(7) . . . . ?
Ag6 S1 C75 C76 -131.2(4) . . . . ?
Ag6 S1 C75 C74 50.2(7) . . . . ?
P09 C16 C9 C86 -175.9(7) . . . . ?
P09 C47 C35 C39 179.6(7) . . . . ?
P09 C1 C4 C3 177.0(7) . . . . ?
S0A C62 C65 C73 -178.5(9) . . . . ?
S0A C62 C66 C67 178.6(9) . . . . ?
P0B C32 C31 C42 175.7(6) . . . . ?
P0B C32 C25 C60 -175.7(6) . . . . ?
S0C C90 C92 C84 177.4(8) . . . . ?
S1 C75 C74 C77 178.6(7) . . . . ?
P2 C20 C2 C19 175.8(7) . . . . ?
P2 C5 C68 C78 175.9(9) . . . . ?
P2 C24 C41 C49 -177.3(8) . . . . ?
P3 C36 C57 C50 -178.0(10) . . . . ?
P3 C53 C43 C58 176.8(11) . . . . ?
P3 C48 C51 C56 -176.7(10) . . . . ?
C86 C28 C34 C14 0.0 . . . . ?
C28 C86 C9 C16 0.0 . . . . ?
C28 C34 C14 C16 0.0 . . . . ?
C34 C14 C16 P09 175.9(6) . . . . ?
C34 C14 C16 C9 0.0 . . . . ?
C14 C16 C9 C86 0.0 . . . . ?
C16 P09 C47 C21 -115.4(6) . . . . ?
C16 P09 C47 C35 65.0(6) . . . . ?
C16 P09 C1 C54 -23.5(7) . . . . ?
C16 P09 C1 C4 159.6(6) . . . . ?
C9 C86 C28 C34 0.0 . . . . ?
C39 C88 C91 C21 0.0 . . . . ?
C88 C39 C35 C47 0.0 . . . . ?
C88 C91 C21 C47 0.0 . . . . ?
C91 C21 C47 P09 -179.6(7) . . . . ?
C91 C21 C47 C35 0.0 . . . . ?
C21 C47 C35 C39 0.0 . . . . ?
C47 P09 C16 C14 23.7(6) . . . . ?
C47 P09 C16 C9 -160.4(5) . . . . ?
C47 P09 C1 C54 85.9(6) . . . . ?
C47 P09 C1 C4 -91.0(6) . . . . ?
C35 C39 C88 C91 0.0 . . . . ?
C105 C54 C1 P09 -176.8(7) . . . . ?
C105 C54 C1 C4 0.0 . . . . ?
C54 C105 C10 C3 0.0 . . . . ?
C54 C1 C4 C3 0.0 . . . . ?
C1 P09 C16 C14 132.6(6) . . . . ?
C1 P09 C16 C9 -51.5(6) . . . . ?
C1 P09 C47 C21 135.8(5) . . . . ?
C1 P09 C47 C35 -43.8(6) . . . . ?
C1 C4 C3 C10 0.0 . . . . ?
C4 C3 C10 C105 0.0 . . . . ?
C10 C105 C54 C1 0.0 . . . . ?
C23 C20 C2 C19 0.0 . . . . ?
C20 P2 C5 C6 129.4(7) . . . . ?
C20 P2 C5 C68 -46.6(7) . . . . ?
C20 P2 C24 C11 132.3(7) . . . . ?
C20 P2 C24 C41 -50.4(7) . . . . ?
C20 C23 C61 C8 0.0 . . . . ?
C20 C2 C19 C8 0.0 . . . . ?
C2 C19 C8 C61 0.0 . . . . ?
C19 C8 C61 C23 0.0 . . . . ?
C61 C23 C20 P2 -175.5(8) . . . . ?
C61 C23 C20 C2 0.0 . . . . ?
C78 C27 C7 C6 0.0 . . . . ?
C27 C78 C68 C5 0.0 . . . . ?
C27 C7 C6 C5 0.0 . . . . ?
C7 C6 C5 P2 -176.0(9) . . . . ?
C7 C6 C5 C68 0.0 . . . . ?
C6 C5 C68 C78 0.0 . . . . ?
C5 P2 C20 C23 83.5(6) . . . . ?
C5 P2 C20 C2 -92.2(6) . . . . ?
C5 P2 C24 C11 23.7(7) . . . . ?
C5 P2 C24 C41 -159.1(6) . . . . ?
C68 C78 C27 C7 0.0 . . . . ?
C69 C70 C11 C24 0.0 . . . . ?
C70 C69 C49 C41 0.0 . . . . ?
C70 C11 C24 P2 177.2(8) . . . . ?
C70 C11 C24 C41 0.0 . . . . ?
C11 C24 C41 C49 0.0 . . . . ?
C24 P2 C20 C23 -25.6(7) . . . . ?
C24 P2 C20 C2 158.8(5) . . . . ?
C24 P2 C5 C6 -120.8(7) . . . . ?
C24 P2 C5 C68 63.2(7) . . . . ?
C24 C41 C49 C69 0.0 . . . . ?
C49 C69 C70 C11 0.0 . . . . ?
C32 P0B C13 C26 -59.1(6) . . . . ?
C32 P0B C13 C15 122.5(5) . . . . ?
C32 P0B C12 C45 -155.9(5) . . . . ?
C32 P0B C12 C18 27.2(7) . . . . ?
C32 C31 C42 C29 0.0 . . . . ?
C31 C32 C25 C60 0.0 . . . . ?
C31 C42 C29 C60 0.0 . . . . ?
C42 C29 C60 C25 0.0 . . . . ?
C29 C60 C25 C32 0.0 . . . . ?
C25 C32 C31 C42 0.0 . . . . ?
C26 C22 C17 C30 0.0 . . . . ?
C22 C26 C13 P0B -178.3(7) . . . . ?
C22 C26 C13 C15 0.0 . . . . ?
C22 C17 C30 C15 0.0 . . . . ?
C17 C30 C15 C13 0.0 . . . . ?
C30 C15 C13 P0B 178.4(6) . . . . ?
C30 C15 C13 C26 0.0 . . . . ?
C13 P0B C32 C31 157.2(5) . . . . ?
C13 P0B C32 C25 -27.1(6) . . . . ?
C13 P0B C12 C45 94.9(5) . . . . ?
C13 P0B C12 C18 -82.0(6) . . . . ?
C13 C26 C22 C17 0.0 . . . . ?
C45 C64 C71 C33 0.0 . . . . ?
C64 C45 C12 P0B -177.0(7) . . . . ?
C64 C45 C12 C18 0.0 . . . . ?
C64 C71 C33 C18 0.0 . . . . ?
C71 C33 C18 C12 0.0 . . . . ?
C33 C18 C12 P0B 176.8(8) . . . . ?
C33 C18 C12 C45 0.0 . . . . ?
C12 P0B C32 C31 49.3(6) . . . . ?
C12 P0B C32 C25 -135.0(5) . . . . ?
C12 P0B C13 C26 49.1(6) . . . . ?
C12 P0B C13 C15 -129.2(5) . . . . ?
C12 C45 C64 C71 0.0 . . . . ?
C38 C37 C36 P3 178.1(9) . . . . ?
C38 C37 C36 C57 0.0 . . . . ?
C37 C38 C40 C50 0.0 . . . . ?
C37 C36 C57 C50 0.0 . . . . ?
C36 P3 C53 C44 84.4(9) . . . . ?
C36 P3 C53 C43 -92.5(9) . . . . ?
C36 P3 C48 C55 -176.2(8) . . . . ?
C36 P3 C48 C51 0.6(10) . . . . ?
C36 C57 C50 C40 0.0 . . . . ?
C57 C50 C40 C38 0.0 . . . . ?
C40 C38 C37 C36 0.0 . . . . ?
C46 C52 C44 C53 0.0 . . . . ?
C52 C46 C58 C43 0.0 . . . . ?
C52 C44 C53 P3 -177.0(10) . . . . ?
C52 C44 C53 C43 0.0 . . . . ?
C44 C53 C43 C58 0.0 . . . . ?
C53 P3 C36 C37 -175.9(7) . . . . ?
C53 P3 C36 C57 2.1(9) . . . . ?
C53 P3 C48 C55 75.6(9) . . . . ?
C53 P3 C48 C51 -107.6(9) . . . . ?
C53 C43 C58 C46 0.0 . . . . ?
C58 C46 C52 C44 0.0 . . . . ?
C55 C48 C51 C56 0.0 . . . . ?
C48 P3 C36 C37 77.4(8) . . . . ?
C48 P3 C36 C57 -104.6(8) . . . . ?
C48 P3 C53 C44 -167.8(9) . . . . ?
C48 P3 C53 C43 15.3(10) . . . . ?
C48 C55 C63 C59 0.0 . . . . ?
C48 C51 C56 C59 0.0 . . . . ?
C51 C56 C59 C63 0.0 . . . . ?
C56 C59 C63 C55 0.0 . . . . ?
C63 C55 C48 P3 176.9(10) . . . . ?
C63 C55 C48 C51 0.0 . . . . ?
C62 C65 C73 C72 0.0 . . . . ?
C62 C65 C73 C83 -176.0(17) . . . . ?
C65 C62 C66 C67 0.0 . . . . ?
C65 C73 C72 C67 0.0 . . . . ?
C65 C73 C83 F5 -117.9(17) . . . . ?
C65 C73 C83 F14 133.3(18) . . . . ?
C65 C73 C83 F1 4(3) . . . . ?
C73 C72 C67 C66 0.0 . . . . ?
C73 C72 C67 C96 179.3(7) . . . . ?
C72 C73 C83 F5 66(2) . . . . ?
C72 C73 C83 F14 -43(3) . . . . ?
C72 C73 C83 F1 -172.3(17) . . . . ?
C72 C67 C66 C62 0.0 . . . . ?
C72 C67 C96 F16 -110.4(17) . . . . ?
C72 C67 C96 F17 13.3(17) . . . . ?
C72 C67 C96 F15 121.0(16) . . . . ?
C66 C62 C65 C73 0.0 . . . . ?
C66 C67 C96 F16 69.0(18) . . . . ?
C66 C67 C96 F17 -167.4(15) . . . . ?
C66 C67 C96 F15 -59.7(16) . . . . ?
C76 C75 C74 C77 0.0 . . . . ?
C76 C80 C82 F8 108.5(14) . . . . ?
C76 C80 C82 F9 -10(3) . . . . ?
C76 C80 C82 F18 -138.0(15) . . . . ?
C75 C76 C80 C79 0.0 . . . . ?
C75 C76 C80 C82 -179.5(15) . . . . ?
C75 C74 C77 C79 0.0 . . . . ?
C75 C74 C77 C81 -179.1(12) . . . . ?
C74 C77 C79 C80 0.0 . . . . ?
C74 C77 C81 F2 -113.5(12) . . . . ?
C74 C77 C81 F3 130.8(11) . . . . ?
C74 C77 C81 F4 8.3(19) . . . . ?
C77 C79 C80 C76 0.0 . . . . ?
C77 C79 C80 C82 179.5(15) . . . . ?
C79 C77 C81 F2 67.4(15) . . . . ?
C79 C77 C81 F3 -48.3(17) . . . . ?
C79 C77 C81 F4 -170.8(11) . . . . ?
C79 C80 C82 F8 -71.0(19) . . . . ?
C79 C80 C82 F9 170.6(15) . . . . ?
C79 C80 C82 F18 42(2) . . . . ?
C80 C76 C75 S1 -178.6(7) . . . . ?
C80 C76 C75 C74 0.0 . . . . ?
C81 C77 C79 C80 179.1(12) . . . . ?
C83 C73 C72 C67 176.0(17) . . . . ?
C89 C90 C92 C84 0.0 . . . . ?
C89 C87 C94 F13 -5(4) . . . . ?
C89 C87 C94 F11 92(3) . . . . ?
C89 C87 C94 F12 -147(3) . . . . ?
C90 C89 C87 C85 0.0 . . . . ?
C90 C89 C87 C94 176(2) . . . . ?
C90 C92 C84 C85 0.0 . . . . ?
C90 C92 C84 C93 -179.4(15) . . . . ?
C92 C84 C85 C87 0.0 . . . . ?
C92 C84 C93 F6 3(2) . . . . ?
C92 C84 C93 F7 -115.0(16) . . . . ?
C92 C84 C93 F10 124.5(15) . . . . ?
C84 C85 C87 C89 0.0 . . . . ?
C84 C85 C87 C94 -177(2) . . . . ?
C85 C84 C93 F6 -176.8(13) . . . . ?
C85 C84 C93 F7 65.7(19) . . . . ?
C85 C84 C93 F10 -55(2) . . . . ?
C85 C87 C94 F13 171(2) . . . . ?
C85 C87 C94 F11 -91(2) . . . . ?
C85 C87 C94 F12 29(5) . . . . ?
C87 C89 C90 S0C -177.6(7) . . . . ?
C87 C89 C90 C92 0.0 . . . . ?
C93 C84 C85 C87 179.4(14) . . . . ?
C96 C67 C66 C62 -179.3(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.124 0.250 -0.163 1165.1 244.6 ?
2 -0.124 -0.250 -0.761 1165.1 241.0 ?
