#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:10:02 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250184 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/60/7126054.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_7126054
loop_
_publ_author_name
'Chen, Xu-Ran'
'Yang, Ling'
'Tan, Yu-Ling'
'Yu, Hong'
'Ni, Chun-Yan'
'Niu, Zheng'
'Lang, Jian-Ping'
_publ_section_title
;
 The solvent-induced isomerization of silver thiolate clusters with
 symmetry transformation.
;
_journal_issue                   25
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3649
_journal_page_last               3652
_journal_paper_doi               10.1039/d0cc01195a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C78 H78 Ag12 F36 N6 O24 S6, C6 H14 N2 O2'
_chemical_formula_sum            'C84 H92 Ag12 F36 N8 O26 S6'
_chemical_formula_weight         3800.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-28
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2019.10.11 svn.r3662 for OlexSys, GUI svn.r5962)
;
_audit_update_record
;
2019-12-28 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.615(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.2957(17)
_cell_length_b                   20.8495(10)
_cell_length_c                   22.4448(12)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    190.0
_cell_measurement_theta_max      27.338
_cell_measurement_theta_min      2.424
_cell_volume                     12888.9(12)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      190.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71065
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            123394
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         2.192
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.992
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1398 before and 0.0657 after correction.
The Ratio of minimum to maximum transmission is 0.8000.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_description       block
_exptl_crystal_F_000             7376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.974
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     948
_refine_ls_number_reflns         14827
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0364P)²+87.3217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.0959
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11327
_reflns_number_total             14827
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01195a2.cif
_cod_data_source_block           a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7126053--7126055.cif.'
_cod_database_code               7126054
_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_max   0.826
_shelx_estimated_absorpt_t_min   0.691
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F7-F8 \\sim F7-F9 \\sim F9-F8
 with sigma of 0.02
 F7A-F8A \\sim F7A-F9A \\sim F9A-F8A
 with sigma of 0.02
 F13B-F14B \\sim F14B-F15B \\sim F15B-F13B
 with sigma of 0.02
 F13-F14 \\sim F14-F15 \\sim F15-F13
 with sigma of 0.02
 F13A-F14A \\sim F14A-F15A \\sim F15A-F13A
 with sigma of 0.02
 F13A-C35 \\sim F14A-C35 \\sim F15A-C35
 with sigma of 0.02
 F4A-F5A \\sim F5A-F6A \\sim F6A-F4A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F7A \\sim F8A \\sim F9A: within 3A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 3A
F16B \\sim F17B \\sim F18B: within 3A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 3A
F16 \\sim F17 \\sim F18: within 3A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 3A
F16A \\sim F17A \\sim F18A: within 3A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 3A
C38 \\sim C39: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
F13B \\sim F14B \\sim F15B: within 3A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 3A
F13A \\sim F14A \\sim F15A: within 3A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 3A
F13 \\sim F14 \\sim F15: within 3A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 3A
Uanis(F7) = Uanis(F7A)
4. Others
 1*[Sof(F16)+Sof(F17)+Sof(F18)]+1*[Sof(F16A)+Sof(F17A)+Sof(F18A)]+1*[Sof(F16B)+
 Sof(F17B)+Sof(F18B)]=1 with esd of 0.0001
 1*[Sof(F13)+Sof(F14)+Sof(F15)]+1*[Sof(F13A)+Sof(F14A)+Sof(F15A)]+1*[Sof(F13B)+
 Sof(F14B)+Sof(F15B)]=1 with esd of 0.0001
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(1)
 Sof(F16A)=Sof(F17A)=Sof(F18A)=FVAR(2)
 Sof(F16B)=Sof(F17B)=Sof(F18B)=FVAR(3)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(4)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(4)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(5)
 Sof(F13A)=Sof(F14A)=Sof(F15A)=FVAR(6)
 Sof(F13B)=Sof(F14B)=Sof(F15B)=FVAR(7)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=1-FVAR(8)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(8)
 Sof(O2A)=1-FVAR(9)
 Sof(O2)=FVAR(9)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C12(H12), C14(H14), C15(H15),
 C20(H20), C21(H21), C23(H23), C24(H24), C40(H40)
5.b Fitted hexagon refined as free rotating group:
 C19(C20,C21,C22,C23,C24)
5.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C)
;
_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Ag1 Ag 0.28920(2) 0.60190(2) 0.47165(2) 0.03027(8) Uani 1 1 d . . . . .
Ag2 Ag 0.31768(2) 0.65504(2) 0.60639(2) 0.02907(8) Uani 1 1 d . . . . .
Ag3 Ag 0.36248(2) 0.78334(2) 0.59058(2) 0.03883(9) Uani 1 1 d . . . . .
Ag4 Ag 0.34819(2) 0.75999(2) 0.43883(2) 0.04011(9) Uani 1 1 d . . . . .
Ag5 Ag 0.23370(2) 0.71925(2) 0.39912(2) 0.02916(8) Uani 1 1 d . . . . .
Ag6 Ag 0.20789(2) 0.57352(2) 0.53463(2) 0.05089(12) Uani 1 1 d . . . . .
S1 S 0.35786(4) 0.68186(5) 0.53017(5) 0.0234(2) Uani 1 1 d . . . . .
S2 S 0.26531(4) 0.82663(4) 0.39247(4) 0.02115(19) Uani 1 1 d . . . . .
S3 S 0.19864(4) 0.62363(4) 0.42886(5) 0.02255(19) Uani 1 1 d . . . . .
F1 F 0.3895(2) 0.6895(2) 0.84442(18) 0.1081(17) Uani 1 1 d . . . . .
F2 F 0.44025(17) 0.7481(3) 0.8375(2) 0.129(2) Uani 1 1 d . . . . .
F3 F 0.3755(3) 0.7867(3) 0.8264(2) 0.175(4) Uani 1 1 d . . . . .
F4 F 0.5038(4) 0.9087(8) 0.5964(8) 0.104(5) Uani 0.57(4) 1 d . . P A 1
F4A F 0.4767(8) 0.9229(12) 0.5117(15) 0.120(10) Uani 0.43(4) 1 d D . P A 2
F5 F 0.4690(8) 0.9348(12) 0.4987(8) 0.142(10) Uani 0.57(4) 1 d . . P A 1
F5A F 0.4265(12) 0.9861(6) 0.5232(18) 0.122(8) Uani 0.43(4) 1 d D . P A 2
F6 F 0.4510(7) 0.9783(8) 0.5711(19) 0.142(9) Uani 0.57(4) 1 d . . P A 1
F6A F 0.4824(15) 0.946(2) 0.6058(8) 0.19(2) Uani 0.43(4) 1 d D . P A 2
F7 F 0.4423(6) 0.6742(7) 0.2900(8) 0.118(2) Uani 0.397(8) 1 d D . P B 1
F7A F 0.4092(4) 0.6814(5) 0.2618(5) 0.118(2) Uani 0.603(8) 1 d D U P B 2
F8 F 0.3895(5) 0.7496(6) 0.2529(5) 0.104(5) Uani 0.397(8) 1 d D . P B 1
F8A F 0.4340(4) 0.7754(5) 0.2961(6) 0.118(2) Uani 0.603(8) 1 d D U P B 2
F9 F 0.4602(4) 0.7725(6) 0.3321(6) 0.085(4) Uani 0.397(8) 1 d D . P B 1
F9A F 0.4765(3) 0.6951(5) 0.3418(5) 0.116(2) Uani 0.603(8) 1 d D U P B 2
F10 F 0.33924(11) 0.55974(14) 0.28568(14) 0.0489(7) Uani 1 1 d . . . . .
F11 F 0.30992(12) 0.65322(13) 0.24989(14) 0.0489(7) Uani 1 1 d . . . . .
F12 F 0.26295(11) 0.57187(16) 0.23516(14) 0.0529(8) Uani 1 1 d . . . . .
F13 F 0.2313(4) 0.3419(4) 0.6065(5) 0.086(2) Uani 0.439(3) 1 d D U P C 1
F13A F 0.2045(8) 0.3524(8) 0.6278(8) 0.119(4) Uani 0.317(3) 1 d D U P C 2
F13B F 0.1847(9) 0.3837(12) 0.6362(12) 0.123(6) Uani 0.244(3) 1 d D U P C 3
F14 F 0.1608(5) 0.3293(5) 0.5286(6) 0.084(2) Uani 0.439(3) 1 d D U P C 1
F14A F 0.1659(9) 0.3198(8) 0.5396(10) 0.119(4) Uani 0.317(3) 1 d D U P C 2
F14B F 0.2148(9) 0.3264(9) 0.5717(11) 0.124(6) Uani 0.244(3) 1 d D U P C 3
F15 F 0.1689(5) 0.3768(5) 0.6178(6) 0.082(2) Uani 0.439(3) 1 d D U P C 1
F15A F 0.1385(7) 0.3839(7) 0.5780(10) 0.118(4) Uani 0.317(3) 1 d D U P C 2
F15B F 0.1324(9) 0.3582(10) 0.5278(10) 0.123(6) Uani 0.244(3) 1 d D U P C 3
F16 F 0.3514(5) 0.3928(5) 0.5824(5) 0.0588(19) Uani 0.395(3) 1 d . U P D 1
F16A F 0.3700(6) 0.4013(8) 0.5812(7) 0.040(2) Uani 0.250(3) 1 d . U P D 2
F16B F 0.3878(5) 0.4200(5) 0.5980(7) 0.065(2) Uani 0.354(3) 1 d . U P D 3
F17 F 0.4086(4) 0.4490(4) 0.6521(5) 0.0621(18) Uani 0.395(3) 1 d . U P D 1
F17A F 0.3963(6) 0.4439(6) 0.6785(6) 0.041(2) Uani 0.250(3) 1 d . U P D 2
F17B F 0.3720(6) 0.4288(6) 0.6823(6) 0.064(2) Uani 0.354(3) 1 d . U P D 3
F18 F 0.3478(5) 0.4209(5) 0.6705(6) 0.0576(18) Uani 0.395(3) 1 d . U P D 1
F18A F 0.3227(5) 0.4046(6) 0.6323(7) 0.043(2) Uani 0.250(3) 1 d . U P D 2
F18B F 0.3199(5) 0.3918(5) 0.5930(6) 0.066(2) Uani 0.354(3) 1 d . U P D 3
O1 O 0.37369(14) 0.67307(17) 0.71961(17) 0.0519(9) Uani 1 1 d . . . . .
O2 O 0.3661(4) 0.7769(2) 0.7027(2) 0.071(3) Uani 0.824(18) 1 d . . P E 1
O3 O 0.42709(14) 0.8456(2) 0.59298(18) 0.0592(11) Uani 1 1 d . . . . .
O4 O 0.38845(15) 0.86841(19) 0.48643(18) 0.0584(11) Uani 1 1 d . . . . .
O5 O 0.38740(15) 0.76262(17) 0.37240(18) 0.0513(9) Uani 1 1 d . . . . .
O6 O 0.40674(15) 0.65943(18) 0.3852(2) 0.0668(12) Uani 1 1 d . . . . .
O7 O 0.28352(12) 0.66766(13) 0.34730(15) 0.0345(7) Uani 1 1 d . . . . .
O8 O 0.30636(12) 0.56682(13) 0.38025(14) 0.0334(7) Uani 1 1 d . . . . .
O9 O 0.19780(19) 0.48168(18) 0.5764(2) 0.0706(13) Uani 1 1 d . . . . .
O10 O 0.1926(2) 0.4268(2) 0.4888(2) 0.0845(16) Uani 1 1 d . . . . .
O11 O 0.31683(13) 0.50621(15) 0.53198(14) 0.0395(8) Uani 1 1 d . . . . .
O12 O 0.33861(15) 0.54532(15) 0.63355(16) 0.0493(9) Uani 1 1 d . . . . .
N1 N 0.53677(13) 0.51506(18) 0.65140(17) 0.0328(8) Uani 1 1 d . . . . .
N2 N 0.20890(13) 0.88637(16) 0.10610(16) 0.0281(8) Uani 1 1 d . . . . .
N3 N 0.11931(15) 0.4457(2) 0.1955(2) 0.0451(11) Uani 1 1 d . . . . .
C1 C 0.41189(14) 0.63550(18) 0.56554(19) 0.0222(8) Uani 1 1 d . . . . .
C2 C 0.41510(14) 0.57823(19) 0.5361(2) 0.0262(8) Uani 1 1 d . . . . .
H2 H 0.389260 0.565490 0.496195 0.031 Uiso 1 1 calc R U . . .
C3 C 0.45558(15) 0.5396(2) 0.5645(2) 0.0279(9) Uani 1 1 d . . . . .
H3 H 0.457292 0.500077 0.544456 0.034 Uiso 1 1 calc R U . . .
C4 C 0.49347(14) 0.55842(19) 0.6218(2) 0.0262(8) Uani 1 1 d . . . . .
C5 C 0.49162(16) 0.6156(2) 0.6510(2) 0.0367(10) Uani 1 1 d . . . . .
H5 H 0.518198 0.628728 0.690028 0.044 Uiso 1 1 calc R U . . .
C6 C 0.45045(16) 0.6544(2) 0.6230(2) 0.0337(10) Uani 1 1 d . . . . .
H6 H 0.448834 0.693739 0.643343 0.040 Uiso 1 1 calc R U . . .
C7 C 0.55540(19) 0.4970(3) 0.6010(3) 0.0493(13) Uani 1 1 d . . . . .
H7A H 0.530334 0.472889 0.565483 0.074 Uiso 1 1 calc R U . . .
H7B H 0.584522 0.470365 0.621572 0.074 Uiso 1 1 calc R U . . .
H7C H 0.563449 0.535952 0.583206 0.074 Uiso 1 1 calc R U . . .
C8 C 0.5216(2) 0.4531(3) 0.6715(3) 0.0580(15) Uani 1 1 d . . . . .
H8A H 0.507928 0.461793 0.703253 0.087 Uiso 1 1 calc R U . . .
H8B H 0.549922 0.424934 0.691422 0.087 Uiso 1 1 calc R U . . .
H8C H 0.497084 0.432027 0.632796 0.087 Uiso 1 1 calc R U . . .
C9 C 0.5775(2) 0.5432(3) 0.7102(3) 0.067(2) Uani 1 1 d . . . . .
H9A H 0.590230 0.581214 0.696914 0.101 Uiso 1 1 calc R U . . .
H9B H 0.603413 0.511382 0.729109 0.101 Uiso 1 1 calc R U . . .
H9C H 0.565410 0.555478 0.742830 0.101 Uiso 1 1 calc R U . . .
C10 C 0.24748(14) 0.84283(17) 0.30728(18) 0.0201(7) Uani 1 1 d . . . . .
C11 C 0.25241(17) 0.79636(19) 0.2661(2) 0.0312(10) Uani 1 1 d . . . . .
H11 H 0.264707 0.755199 0.283127 0.037 Uiso 1 1 calc R U . . .
C12 C 0.23959(18) 0.8095(2) 0.2007(2) 0.0348(10) Uani 1 1 d . . . . .
H12 H 0.243066 0.777552 0.172784 0.042 Uiso 1 1 calc R U . . .
C13 C 0.22162(15) 0.86953(18) 0.17610(18) 0.0243(8) Uani 1 1 d . . . . .
C14 C 0.21736(17) 0.91629(19) 0.2167(2) 0.0305(9) Uani 1 1 d . . . . .
H14 H 0.205790 0.957722 0.199755 0.037 Uiso 1 1 calc R U . . .
C15 C 0.22984(16) 0.90305(19) 0.28179(19) 0.0280(9) Uani 1 1 d . . . . .
H15 H 0.226388 0.935248 0.309501 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2084(2) 0.8293(2) 0.0655(2) 0.0470(13) Uani 1 1 d . . . . .
H16A H 0.240906 0.810354 0.082251 0.070 Uiso 1 1 calc R U . . .
H16B H 0.198495 0.842509 0.019896 0.070 Uiso 1 1 calc R U . . .
H16C H 0.185308 0.797465 0.067900 0.070 Uiso 1 1 calc R U . . .
C17 C 0.15951(16) 0.9178(2) 0.0760(2) 0.0347(10) Uani 1 1 d . . . . .
H17A H 0.135139 0.888447 0.078740 0.052 Uiso 1 1 calc R U . . .
H17B H 0.151308 0.927824 0.029932 0.052 Uiso 1 1 calc R U . . .
H17C H 0.160029 0.957391 0.099758 0.052 Uiso 1 1 calc R U . . .
C18 C 0.24649(17) 0.9330(2) 0.1037(2) 0.0355(10) Uani 1 1 d . . . . .
H18A H 0.246102 0.972109 0.127695 0.053 Uiso 1 1 calc R U . . .
H18B H 0.238958 0.943759 0.058002 0.053 Uiso 1 1 calc R U . . .
H18C H 0.278737 0.913237 0.123922 0.053 Uiso 1 1 calc R U . . .
C19 C 0.17326(10) 0.57368(11) 0.35804(10) 0.0228(8) Uani 1 1 d G . . . .
C20 C 0.14939(11) 0.51774(12) 0.36124(11) 0.0319(9) Uani 1 1 d G . . . .
H20 H 0.145659 0.507478 0.400125 0.038 Uiso 1 1 calc R U . . .
C21 C 0.13096(11) 0.47681(11) 0.30754(13) 0.0376(10) Uani 1 1 d G . . . .
H21 H 0.114645 0.438576 0.309722 0.045 Uiso 1 1 calc R U . . .
C22 C 0.13642(11) 0.49182(12) 0.25063(11) 0.0338(10) Uani 1 1 d G . . . .
C23 C 0.16029(11) 0.54777(14) 0.24743(10) 0.0353(10) Uani 1 1 d G . . . .
H23 H 0.164020 0.558026 0.208545 0.042 Uiso 1 1 calc R U . . .
C24 C 0.17872(10) 0.58869(11) 0.30114(12) 0.0322(9) Uani 1 1 d G . . . .
H24 H 0.195035 0.626929 0.298948 0.039 Uiso 1 1 calc R U . . .
C25 C 0.0678(2) 0.4339(4) 0.1718(4) 0.092(3) Uani 1 1 d . . . . .
H25A H 0.060553 0.417871 0.207882 0.138 Uiso 1 1 calc R U . . .
H25B H 0.057866 0.401856 0.136718 0.138 Uiso 1 1 calc R U . . .
H25C H 0.049928 0.473871 0.154921 0.138 Uiso 1 1 calc R U . . .
C26 C 0.1451(3) 0.3821(3) 0.2205(4) 0.096(3) Uani 1 1 d . . . . .
H26A H 0.180339 0.388917 0.239372 0.144 Uiso 1 1 calc R U . . .
H26B H 0.135963 0.351659 0.184081 0.144 Uiso 1 1 calc R U . . .
H26C H 0.135728 0.364938 0.254174 0.144 Uiso 1 1 calc R U . . .
C27 C 0.1336(4) 0.4622(5) 0.1428(4) 0.126(4) Uani 1 1 d . . . . .
H27A H 0.117331 0.501938 0.121564 0.190 Uiso 1 1 calc R U . . .
H27B H 0.124209 0.427446 0.110453 0.190 Uiso 1 1 calc R U . . .
H27C H 0.168858 0.468275 0.160921 0.190 Uiso 1 1 calc R U . . .
C28 C 0.3749(2) 0.7277(2) 0.7373(2) 0.0458(13) Uani 1 1 d . . . . .
C29 C 0.3934(2) 0.7393(3) 0.8115(3) 0.0509(13) Uani 1 1 d . . . . .
C30 C 0.42021(19) 0.8748(3) 0.5420(2) 0.0445(12) Uani 1 1 d . . . . .
C31 C 0.4573(3) 0.9282(4) 0.5495(3) 0.080(2) Uani 1 1 d . . . . .
C32 C 0.33452(16) 0.50381(19) 0.5923(2) 0.0289(9) Uani 1 1 d . . . . .
C33 C 0.3569(2) 0.4391(2) 0.6214(2) 0.0441(13) Uani 1 1 d . . . . .
C34 C 0.1921(2) 0.4341(2) 0.5424(3) 0.0498(13) Uani 1 1 d . . . . .
C35 C 0.1808(4) 0.3730(3) 0.5701(3) 0.086(3) Uani 1 1 d D . . . .
C36 C 0.29796(15) 0.61338(19) 0.3425(2) 0.0266(9) Uani 1 1 d . . . . .
C37 C 0.30317(16) 0.6004(2) 0.2781(2) 0.0308(9) Uani 1 1 d . . . . .
C38 C 0.4051(2) 0.7118(3) 0.3630(3) 0.0608(12) Uani 1 1 d . U . . .
C39 C 0.4283(3) 0.7205(3) 0.3163(4) 0.0640(12) Uani 1 1 d . U . . .
O13 O 0.53741(14) 0.60881(18) 0.4910(2) 0.0557(10) Uani 1 1 d . . . . .
N29 N 0.52540(18) 0.7154(2) 0.4927(3) 0.0612(14) Uani 1 1 d . . . . .
C40 C 0.5157(2) 0.6556(3) 0.4986(3) 0.0465(12) Uani 1 1 d . . . . .
H40 H 0.489251 0.647273 0.509858 0.056 Uiso 1 1 calc R U . . .
C41 C 0.5642(3) 0.7316(5) 0.4759(6) 0.143(5) Uani 1 1 d . . . . .
H41A H 0.551178 0.750285 0.431870 0.214 Uiso 1 1 calc R U . . .
H41B H 0.582790 0.692877 0.476756 0.214 Uiso 1 1 calc R U . . .
H41C H 0.585446 0.762772 0.507536 0.214 Uiso 1 1 calc R U . . .
C42 C 0.4977(3) 0.7673(3) 0.5044(4) 0.107(3) Uani 1 1 d . . . . .
H42A H 0.482750 0.793553 0.464768 0.161 Uiso 1 1 calc R U . . .
H42B H 0.519358 0.793963 0.540718 0.161 Uiso 1 1 calc R U . . .
H42C H 0.472212 0.749123 0.515529 0.161 Uiso 1 1 calc R U . . .
O2A O 0.3361(10) 0.7719(9) 0.7198(10) 0.040(9) Uani 0.176(18) 1 d . . P E 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
Ag2 Ag1 Ag5 96.082(13) . . ?
Ag2 Ag1 Ag6 66.018(12) . . ?
Ag5 Ag1 Ag6 91.613(13) . . ?
S1 Ag1 Ag2 53.81(2) . . ?
S1 Ag1 Ag5 84.28(2) . . ?
S1 Ag1 Ag6 118.66(3) . . ?
S3 Ag1 Ag2 97.32(2) . . ?
S3 Ag1 Ag5 51.90(2) . . ?
S3 Ag1 Ag6 47.62(2) . . ?
S3 Ag1 S1 126.60(3) . . ?
O8 Ag1 Ag2 153.17(8) . . ?
O8 Ag1 Ag5 93.18(7) . . ?
O8 Ag1 Ag6 138.90(8) . . ?
O8 Ag1 S1 102.44(8) . . ?
O8 Ag1 S3 108.15(8) . . ?
O11 Ag1 Ag2 81.31(7) . . ?
O11 Ag1 Ag5 167.29(9) . . ?
O11 Ag1 Ag6 75.94(9) . . ?
O11 Ag1 S1 103.76(8) . . ?
O11 Ag1 S3 115.88(9) . . ?
O11 Ag1 O8 94.62(10) . . ?
Ag1 Ag2 Ag3 99.222(13) . . ?
Ag1 Ag2 Ag5 110.663(13) . 7_566 ?
Ag5 Ag2 Ag3 59.179(11) 7_566 . ?
S1 Ag2 Ag1 54.41(2) . . ?
S1 Ag2 Ag3 51.31(2) . . ?
S1 Ag2 Ag5 99.46(2) . 7_566 ?
S1 Ag2 S2 136.35(3) . 7_566 ?
S2 Ag2 Ag1 101.25(2) 7_566 . ?
S2 Ag2 Ag3 110.69(2) 7_566 . ?
S2 Ag2 Ag5 51.58(2) 7_566 7_566 ?
O1 Ag2 Ag1 153.88(10) . . ?
O1 Ag2 Ag3 80.61(9) . . ?
O1 Ag2 Ag5 91.84(9) . 7_566 ?
O1 Ag2 S1 110.42(10) . . ?
O1 Ag2 S2 103.20(10) . 7_566 ?
O12 Ag2 Ag1 80.63(8) . . ?
O12 Ag2 Ag3 141.09(10) . . ?
O12 Ag2 Ag5 156.85(9) . 7_566 ?
O12 Ag2 S1 103.44(9) . . ?
O12 Ag2 S2 107.41(10) . 7_566 ?
O12 Ag2 O1 83.42(12) . . ?
Ag2 Ag3 Ag4 96.681(13) . . ?
Ag5 Ag3 Ag2 59.389(11) 7_566 . ?
Ag5 Ag3 Ag4 111.231(15) 7_566 . ?
S1 Ag3 Ag2 52.94(2) . . ?
S1 Ag3 Ag4 49.85(2) . . ?
S1 Ag3 Ag5 100.94(3) . 7_566 ?
S1 Ag3 S3 132.21(3) . 7_566 ?
S3 Ag3 Ag2 110.53(3) 7_566 . ?
S3 Ag3 Ag4 99.21(2) 7_566 . ?
S3 Ag3 Ag5 51.76(2) 7_566 7_566 ?
O2 Ag3 Ag2 70.81(15) . . ?
O2 Ag3 Ag4 167.46(14) . . ?
O2 Ag3 Ag5 63.7(2) . 7_566 ?
O2 Ag3 S1 118.46(11) . . ?
O2 Ag3 S3 86.44(17) . 7_566 ?
O3 Ag3 Ag2 152.32(11) . . ?
O3 Ag3 Ag4 81.57(10) . . ?
O3 Ag3 Ag5 146.77(11) . 7_566 ?
O3 Ag3 S1 110.05(11) . . ?
O3 Ag3 S3 96.96(11) . 7_566 ?
O3 Ag3 O2 109.0(2) . . ?
Ag3 Ag4 Ag5 89.312(13) . . ?
S1 Ag4 Ag3 48.46(2) . . ?
S1 Ag4 Ag5 78.95(2) . . ?
S1 Ag4 S2 114.95(3) . . ?
S1 Ag4 O4 110.63(9) . . ?
S2 Ag4 Ag3 91.34(2) . . ?
S2 Ag4 Ag5 47.14(2) . . ?
O4 Ag4 Ag3 66.76(9) . . ?
O4 Ag4 Ag5 126.71(10) . . ?
O4 Ag4 S2 84.90(10) . . ?
O5 Ag4 Ag3 143.26(11) . . ?
O5 Ag4 Ag5 127.42(11) . . ?
O5 Ag4 S1 129.24(10) . . ?
O5 Ag4 S2 113.40(10) . . ?
O5 Ag4 O4 87.95(14) . . ?
Ag1 Ag5 Ag4 77.171(12) . . ?
Ag2 Ag5 Ag1 151.959(15) 7_566 . ?
Ag2 Ag5 Ag4 104.604(13) 7_566 . ?
Ag3 Ag5 Ag1 106.369(13) 7_566 . ?
Ag3 Ag5 Ag2 61.433(11) 7_566 7_566 ?
Ag3 Ag5 Ag4 156.961(15) 7_566 . ?
S2 Ag5 Ag1 128.57(3) . . ?
S2 Ag5 Ag2 54.30(2) . 7_566 ?
S2 Ag5 Ag3 115.65(3) . 7_566 ?
S2 Ag5 Ag4 52.66(2) . . ?
S2 Ag5 S3 165.58(3) . . ?
S2 Ag5 O7 92.15(7) . . ?
S3 Ag5 Ag1 53.84(2) . . ?
S3 Ag5 Ag2 115.93(3) . 7_566 ?
S3 Ag5 Ag3 55.18(2) . 7_566 ?
S3 Ag5 Ag4 130.71(3) . . ?
S3 Ag5 O7 100.88(7) . . ?
O7 Ag5 Ag1 66.12(7) . . ?
O7 Ag5 Ag2 138.93(7) . 7_566 ?
O7 Ag5 Ag3 144.80(8) . 7_566 ?
O7 Ag5 Ag4 57.86(8) . . ?
S2 Ag6 Ag1 91.87(3) 7_566 . ?
S3 Ag6 Ag1 48.67(2) . . ?
S3 Ag6 S2 98.46(3) . 7_566 ?
O9 Ag6 Ag1 125.86(13) . . ?
O9 Ag6 S2 119.79(11) . 7_566 ?
O9 Ag6 S3 141.68(11) . . ?
Ag2 S1 Ag1 71.78(3) . . ?
Ag3 S1 Ag1 133.10(4) . . ?
Ag3 S1 Ag2 75.76(3) . . ?
Ag3 S1 Ag4 81.70(3) . . ?
Ag4 S1 Ag1 101.99(4) . . ?
Ag4 S1 Ag2 139.34(4) . . ?
C1 S1 Ag1 105.97(13) . . ?
C1 S1 Ag2 100.94(13) . . ?
C1 S1 Ag3 112.77(14) . . ?
C1 S1 Ag4 118.99(13) . . ?
Ag2 S2 Ag4 147.49(4) 7_566 . ?
Ag2 S2 Ag6 85.61(3) 7_566 7_566 ?
Ag5 S2 Ag2 74.12(3) . 7_566 ?
Ag5 S2 Ag4 80.20(3) . . ?
Ag5 S2 Ag6 136.68(4) . 7_566 ?
Ag6 S2 Ag4 100.22(3) 7_566 . ?
C10 S2 Ag2 97.02(13) . 7_566 ?
C10 S2 Ag4 109.30(13) . . ?
C10 S2 Ag5 106.52(12) . . ?
C10 S2 Ag6 113.78(12) . 7_566 ?
Ag1 S3 Ag3 141.31(4) . 7_566 ?
Ag5 S3 Ag1 74.26(3) . . ?
Ag5 S3 Ag3 73.06(3) . 7_566 ?
Ag5 S3 Ag6 134.50(4) . . ?
Ag6 S3 Ag1 83.70(3) . . ?
Ag6 S3 Ag3 105.21(4) . 7_566 ?
C19 S3 Ag1 103.26(10) . . ?
C19 S3 Ag3 105.93(10) . 7_566 ?
C19 S3 Ag5 107.68(9) . . ?
C19 S3 Ag6 115.99(9) . . ?
C28 O1 Ag2 113.9(3) . . ?
C28 O2 Ag3 125.9(5) . . ?
C30 O3 Ag3 115.9(3) . . ?
C30 O4 Ag4 123.6(3) . . ?
C38 O5 Ag4 118.3(4) . . ?
C36 O7 Ag5 137.7(3) . . ?
C36 O8 Ag1 106.6(3) . . ?
C34 O9 Ag6 116.7(4) . . ?
C32 O11 Ag1 123.6(3) . . ?
C32 O12 Ag2 123.2(3) . . ?
C4 N1 C7 110.5(3) . . ?
C4 N1 C8 109.3(4) . . ?
C8 N1 C7 105.5(4) . . ?
C9 N1 C4 113.6(4) . . ?
C9 N1 C7 109.3(4) . . ?
C9 N1 C8 108.4(4) . . ?
C13 N2 C17 110.2(3) . . ?
C13 N2 C18 108.6(3) . . ?
C16 N2 C13 112.7(3) . . ?
C16 N2 C17 108.4(4) . . ?
C16 N2 C18 107.9(4) . . ?
C17 N2 C18 109.0(3) . . ?
C22 N3 C26 108.0(4) . . ?
C25 N3 C22 111.5(4) . . ?
C25 N3 C26 107.3(6) . . ?
C25 N3 C27 112.5(6) . . ?
C27 N3 C22 114.0(4) . . ?
C27 N3 C26 102.9(6) . . ?
C2 C1 S1 119.3(3) . . ?
C2 C1 C6 119.2(4) . . ?
C6 C1 S1 121.5(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 N1 118.4(4) . . ?
C5 C4 N1 120.9(4) . . ?
C5 C4 C3 120.7(4) . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.1(4) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 S2 120.7(3) . . ?
C11 C10 C15 119.0(3) . . ?
C15 C10 S2 120.2(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.5(4) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 N2 121.2(4) . . ?
C14 C13 N2 118.3(3) . . ?
C14 C13 C12 120.4(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(4) . . ?
C15 C14 H14 120.0 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 S3 118.95(14) . . ?
C20 C19 C24 120.0 . . ?
C24 C19 S3 121.00(14) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 N3 119.2(3) . . ?
C23 C22 N3 120.7(3) . . ?
C23 C22 C21 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24 120.0 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 H26A 109.5 . . ?
N3 C26 H26B 109.5 . . ?
N3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 O2 127.2(5) . . ?
O1 C28 C29 117.1(5) . . ?
O1 C28 O2A 128.2(9) . . ?
O2 C28 C29 115.6(5) . . ?
O2A C28 C29 94.8(10) . . ?
F1 C29 C28 114.1(5) . . ?
F2 C29 F1 101.2(5) . . ?
F2 C29 C28 110.2(5) . . ?
F3 C29 F1 109.2(6) . . ?
F3 C29 F2 106.5(7) . . ?
F3 C29 C28 114.5(5) . . ?
O3 C30 C31 114.9(5) . . ?
O4 C30 O3 130.4(5) . . ?
O4 C30 C31 114.7(5) . . ?
F4 C31 C30 109.1(8) . . ?
F4A C31 F5A 101.6(12) . . ?
F4A C31 F6A 117.9(18) . . ?
F4A C31 C30 113.5(14) . . ?
F5 C31 F4 97.3(12) . . ?
F5 C31 C30 115.0(9) . . ?
F5A C31 C30 103.6(11) . . ?
F6 C31 F4 102.9(13) . . ?
F6 C31 F5 113.5(15) . . ?
F6 C31 C30 116.4(10) . . ?
F6A C31 F5A 100.4(17) . . ?
F6A C31 C30 116.3(10) . . ?
O11 C32 O12 131.1(4) . . ?
O11 C32 C33 114.7(4) . . ?
O12 C32 C33 114.2(4) . . ?
F16 C33 F17 104.1(8) . . ?
F16 C33 F18 110.5(8) . . ?
F16 C33 C32 118.1(6) . . ?
F16A C33 C32 115.1(7) . . ?
F16B C33 F18B 99.8(8) . . ?
F16B C33 C32 111.1(6) . . ?
F17 C33 C32 106.2(5) . . ?
F17A C33 F16A 106.4(9) . . ?
F17A C33 F18A 107.9(10) . . ?
F17A C33 C32 113.7(6) . . ?
F17B C33 F16B 112.4(10) . . ?
F17B C33 F18B 103.2(9) . . ?
F17B C33 C32 120.6(7) . . ?
F18 C33 F17 102.0(8) . . ?
F18 C33 C32 114.1(6) . . ?
F18A C33 F16A 105.2(10) . . ?
F18A C33 C32 107.9(6) . . ?
F18B C33 C32 107.1(6) . . ?
O9 C34 C35 115.2(5) . . ?
O10 C34 O9 131.4(5) . . ?
O10 C34 C35 113.4(5) . . ?
F13A C35 F14A 100.1(11) . . ?
F13A C35 F15A 94.9(11) . . ?
F13A C35 C34 125.1(10) . . ?
F13B C35 C34 110.6(11) . . ?
F14 C35 F13 98.9(9) . . ?
F14 C35 F15 116.7(10) . . ?
F14 C35 C34 115.2(7) . . ?
F14A C35 F15A 94.0(12) . . ?
F14A C35 C34 126.7(10) . . ?
F14B C35 F13B 109.4(13) . . ?
F14B C35 F15B 114.3(11) . . ?
F14B C35 C34 107.7(11) . . ?
F15 C35 F13 98.4(9) . . ?
F15 C35 C34 119.0(7) . . ?
F15A C35 C34 107.0(8) . . ?
F15B C35 F13B 109.8(15) . . ?
F15B C35 C34 104.9(10) . . ?
C34 C35 F13 103.1(7) . . ?
O7 C36 O8 129.5(4) . . ?
O7 C36 C37 114.9(4) . . ?
O8 C36 C37 115.5(4) . . ?
F10 C37 F12 105.2(4) . . ?
F10 C37 C36 112.9(3) . . ?
F11 C37 F10 107.9(4) . . ?
F11 C37 F12 107.5(4) . . ?
F11 C37 C36 113.4(3) . . ?
F12 C37 C36 109.6(4) . . ?
O5 C38 C39 112.2(5) . . ?
O6 C38 O5 130.8(6) . . ?
O6 C38 C39 117.0(6) . . ?
F7 C39 F8 98.1(9) . . ?
F7 C39 F9 111.8(9) . . ?
F7 C39 C38 124.8(9) . . ?
F7A C39 F9A 96.7(6) . . ?
F7A C39 C38 113.8(7) . . ?
F8A C39 F7A 106.6(8) . . ?
F8A C39 F9A 102.1(8) . . ?
F8A C39 C38 122.2(7) . . ?
F9 C39 F8 96.3(7) . . ?
F9 C39 C38 113.2(7) . . ?
F9A C39 C38 112.0(7) . . ?
C38 C39 F8 107.1(7) . . ?
C40 N29 C41 120.2(7) . . ?
C40 N29 C42 121.3(7) . . ?
C41 N29 C42 118.4(7) . . ?
O13 C40 N29 126.1(6) . . ?
O13 C40 H40 116.9 . . ?
N29 C40 H40 116.9 . . ?
N29 C41 H41A 109.5 . . ?
N29 C41 H41B 109.5 . . ?
N29 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N29 C42 H42A 109.5 . . ?
N29 C42 H42B 109.5 . . ?
N29 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 Ag2 2.9906(5) . ?
Ag1 Ag5 3.0304(5) . ?
Ag1 Ag6 3.3643(6) . ?
Ag1 S1 2.5601(10) . ?
Ag1 S3 2.5418(11) . ?
Ag1 O8 2.429(3) . ?
Ag1 O11 2.360(3) . ?
Ag2 Ag3 3.0863(5) . ?
Ag2 Ag5 3.0245(5) 7_566 ?
Ag2 S1 2.5409(10) . ?
Ag2 S2 2.5536(10) 7_566 ?
Ag2 O1 2.426(3) . ?
Ag2 O12 2.384(3) . ?
Ag3 Ag4 3.2859(6) . ?
Ag3 Ag5 3.0179(5) 7_566 ?
Ag3 S1 2.4854(10) . ?
Ag3 S3 2.5899(10) 7_566 ?
Ag3 O2 2.477(7) . ?
Ag3 O3 2.331(4) . ?
Ag4 Ag5 3.3122(5) . ?
Ag4 S1 2.5381(10) . ?
Ag4 S2 2.6723(10) . ?
Ag4 O4 2.579(4) . ?
Ag4 O5 2.261(4) . ?
Ag5 S2 2.4638(10) . ?
Ag5 S3 2.4777(10) . ?
Ag5 O7 2.500(3) . ?
Ag6 S2 2.5620(10) 7_566 ?
Ag6 S3 2.5004(10) . ?
Ag6 O9 2.208(4) . ?
S1 C1 1.778(4) . ?
S2 C10 1.789(4) . ?
S3 C19 1.7844(19) . ?
F1 C29 1.308(7) . ?
F2 C29 1.304(7) . ?
F3 C29 1.237(7) . ?
F4 C31 1.423(15) . ?
F4A C31 1.22(2) . ?
F5 C31 1.335(18) . ?
F5A C31 1.49(3) . ?
F6 C31 1.199(14) . ?
F6A C31 1.230(18) . ?
F7 C39 1.293(15) . ?
F7A C39 1.380(12) . ?
F8 C39 1.543(14) . ?
F8A C39 1.269(12) . ?
F9 C39 1.397(13) . ?
F9A C39 1.429(11) . ?
F10 C37 1.336(5) . ?
F11 C37 1.328(5) . ?
F12 C37 1.337(5) . ?
F13 C35 1.544(15) . ?
F13A C35 1.266(16) . ?
F13B C35 1.46(3) . ?
F14 C35 1.263(14) . ?
F14A C35 1.282(18) . ?
F14B C35 1.41(3) . ?
F15 C35 1.267(14) . ?
F15A C35 1.385(16) . ?
F15B C35 1.41(2) . ?
F16 C33 1.266(12) . ?
F16A C33 1.374(16) . ?
F16B C33 1.311(14) . ?
F17 C33 1.439(11) . ?
F17A C33 1.343(14) . ?
F17B C33 1.266(14) . ?
F18 C33 1.300(11) . ?
F18A C33 1.366(14) . ?
F18B C33 1.428(13) . ?
O1 C28 1.202(6) . ?
O2 C28 1.246(7) . ?
O3 C30 1.235(6) . ?
O4 C30 1.224(6) . ?
O5 C38 1.245(7) . ?
O6 C38 1.193(7) . ?
O7 C36 1.234(5) . ?
O8 C36 1.243(5) . ?
O9 C34 1.219(6) . ?
O10 C34 1.219(7) . ?
O11 C32 1.232(5) . ?
O12 C32 1.235(5) . ?
N1 C4 1.501(5) . ?
N1 C7 1.507(6) . ?
N1 C8 1.502(7) . ?
N1 C9 1.500(6) . ?
N2 C13 1.495(5) . ?
N2 C16 1.495(6) . ?
N2 C17 1.510(6) . ?
N2 C18 1.515(6) . ?
N3 C22 1.480(4) . ?
N3 C25 1.446(7) . ?
N3 C26 1.523(8) . ?
N3 C27 1.460(9) . ?
C1 C2 1.387(5) . ?
C1 C6 1.389(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(6) . ?
C4 C5 1.372(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(6) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.389(5) . ?
C10 C15 1.391(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.381(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(6) . ?
C13 C14 1.377(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(6) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.538(7) . ?
C28 O2A 1.41(2) . ?
C30 C31 1.540(8) . ?
C32 C33 1.528(6) . ?
C34 C35 1.516(8) . ?
C36 C37 1.542(6) . ?
C38 C39 1.495(9) . ?
O13 C40 1.227(6) . ?
N29 C40 1.302(7) . ?
N29 C41 1.416(11) . ?
N29 C42 1.459(9) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
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
Ag1 S1 C1 C2 28.6(3) . . . . ?
Ag1 S1 C1 C6 -149.6(3) . . . . ?
Ag1 S3 C19 C20 105.18(15) . . . . ?
Ag1 S3 C19 C24 -72.31(16) . . . . ?
Ag1 O8 C36 O7 -0.3(6) . . . . ?
Ag1 O8 C36 C37 -176.0(3) . . . . ?
Ag1 O11 C32 O12 6.3(7) . . . . ?
Ag1 O11 C32 C33 -171.2(3) . . . . ?
Ag2 S1 C1 C2 102.6(3) . . . . ?
Ag2 S1 C1 C6 -75.6(4) . . . . ?
Ag2 S2 C10 C11 -120.1(3) 7_566 . . . ?
Ag2 S2 C10 C15 61.9(3) 7_566 . . . ?
Ag2 O1 C28 O2 -27.8(10) . . . . ?
Ag2 O1 C28 C29 157.9(4) . . . . ?
Ag2 O1 C28 O2A 36.3(18) . . . . ?
Ag2 O12 C32 O11 -6.1(8) . . . . ?
Ag2 O12 C32 C33 171.5(3) . . . . ?
Ag3 S1 C1 C2 -178.4(3) . . . . ?
Ag3 S1 C1 C6 3.4(4) . . . . ?
Ag3 S3 C19 C20 -100.50(15) 7_566 . . . ?
Ag3 S3 C19 C24 82.01(16) 7_566 . . . ?
Ag3 O2 C28 O1 -15.9(13) . . . . ?
Ag3 O2 C28 C29 158.4(5) . . . . ?
Ag3 O3 C30 O4 -14.3(9) . . . . ?
Ag3 O3 C30 C31 165.1(5) . . . . ?
Ag4 S1 C1 C2 -85.4(3) . . . . ?
Ag4 S1 C1 C6 96.5(4) . . . . ?
Ag4 S2 C10 C11 40.6(4) . . . . ?
Ag4 S2 C10 C15 -137.5(3) . . . . ?
Ag4 O4 C30 O3 -32.1(9) . . . . ?
Ag4 O4 C30 C31 148.5(5) . . . . ?
Ag4 O5 C38 O6 -2.8(10) . . . . ?
Ag4 O5 C38 C39 178.0(4) . . . . ?
Ag5 S2 C10 C11 -44.6(4) . . . . ?
Ag5 S2 C10 C15 137.4(3) . . . . ?
Ag5 S3 C19 C20 -177.38(13) . . . . ?
Ag5 S3 C19 C24 5.13(18) . . . . ?
Ag5 O7 C36 O8 -27.7(8) . . . . ?
Ag5 O7 C36 C37 148.0(3) . . . . ?
Ag6 S2 C10 C11 151.6(3) 7_566 . . . ?
Ag6 S2 C10 C15 -26.4(4) 7_566 . . . ?
Ag6 S3 C19 C20 15.78(19) . . . . ?
Ag6 S3 C19 C24 -161.71(13) . . . . ?
Ag6 O9 C34 O10 3.1(10) . . . . ?
Ag6 O9 C34 C35 -174.8(5) . . . . ?
S1 C1 C2 C3 -176.5(3) . . . . ?
S1 C1 C6 C5 177.4(4) . . . . ?
S2 C10 C11 C12 -178.6(4) . . . . ?
S2 C10 C15 C14 178.2(3) . . . . ?
S3 C19 C20 C21 -177.5(2) . . . . ?
S3 C19 C24 C23 177.5(2) . . . . ?
O1 C28 C29 F1 -23.0(8) . . . . ?
O1 C28 C29 F2 90.0(7) . . . . ?
O1 C28 C29 F3 -149.9(7) . . . . ?
O2 C28 C29 F1 162.0(8) . . . . ?
O2 C28 C29 F2 -84.9(9) . . . . ?
O2 C28 C29 F3 35.1(10) . . . . ?
O3 C30 C31 F4 35.7(11) . . . . ?
O3 C30 C31 F4A 125.8(16) . . . . ?
O3 C30 C31 F5 143.7(15) . . . . ?
O3 C30 C31 F5A -124.9(13) . . . . ?
O3 C30 C31 F6 -80(2) . . . . ?
O3 C30 C31 F6A -16(3) . . . . ?
O4 C30 C31 F4 -144.8(9) . . . . ?
O4 C30 C31 F4A -54.7(17) . . . . ?
O4 C30 C31 F5 -36.8(17) . . . . ?
O4 C30 C31 F5A 54.6(14) . . . . ?
O4 C30 C31 F6 99(2) . . . . ?
O4 C30 C31 F6A 164(3) . . . . ?
O5 C38 C39 F7 -168.2(11) . . . . ?
O5 C38 C39 F7A -122.0(8) . . . . ?
O5 C38 C39 F8 -55.1(8) . . . . ?
O5 C38 C39 F8A 8.2(12) . . . . ?
O5 C38 C39 F9 49.7(10) . . . . ?
O5 C38 C39 F9A 129.5(7) . . . . ?
O6 C38 C39 F7 12.4(14) . . . . ?
O6 C38 C39 F7A 58.6(10) . . . . ?
O6 C38 C39 F8 125.5(8) . . . . ?
O6 C38 C39 F8A -171.2(9) . . . . ?
O6 C38 C39 F9 -129.7(8) . . . . ?
O6 C38 C39 F9A -49.8(9) . . . . ?
O7 C36 C37 F10 147.8(4) . . . . ?
O7 C36 C37 F11 24.8(5) . . . . ?
O7 C36 C37 F12 -95.3(4) . . . . ?
O8 C36 C37 F10 -35.9(5) . . . . ?
O8 C36 C37 F11 -159.0(4) . . . . ?
O8 C36 C37 F12 81.0(5) . . . . ?
O9 C34 C35 F13 -94.1(8) . . . . ?
O9 C34 C35 F13A -49.4(18) . . . . ?
O9 C34 C35 F13B -6.4(15) . . . . ?
O9 C34 C35 F14 159.4(11) . . . . ?
O9 C34 C35 F14A 168.1(15) . . . . ?
O9 C34 C35 F14B -125.9(11) . . . . ?
O9 C34 C35 F15 13.5(14) . . . . ?
O9 C34 C35 F15A 59.4(12) . . . . ?
O9 C34 C35 F15B 112.0(13) . . . . ?
O10 C34 C35 F13 87.6(7) . . . . ?
O10 C34 C35 F13A 132.3(16) . . . . ?
O10 C34 C35 F13B 175.3(13) . . . . ?
O10 C34 C35 F14 -18.9(14) . . . . ?
O10 C34 C35 F14A -10.2(17) . . . . ?
O10 C34 C35 F14B 55.8(12) . . . . ?
O10 C34 C35 F15 -164.8(11) . . . . ?
O10 C34 C35 F15A -118.9(11) . . . . ?
O10 C34 C35 F15B -66.3(14) . . . . ?
O11 C32 C33 F16 -6.6(10) . . . . ?
O11 C32 C33 F16A 22.2(11) . . . . ?
O11 C32 C33 F16B 52.1(9) . . . . ?
O11 C32 C33 F17 109.6(6) . . . . ?
O11 C32 C33 F17A 145.4(9) . . . . ?
O11 C32 C33 F17B -173.2(10) . . . . ?
O11 C32 C33 F18 -138.9(8) . . . . ?
O11 C32 C33 F18A -95.0(8) . . . . ?
O11 C32 C33 F18B -56.0(8) . . . . ?
O12 C32 C33 F16 175.4(8) . . . . ?
O12 C32 C33 F16A -155.8(9) . . . . ?
O12 C32 C33 F16B -125.9(8) . . . . ?
O12 C32 C33 F17 -68.4(7) . . . . ?
O12 C32 C33 F17A -32.6(11) . . . . ?
O12 C32 C33 F17B 8.8(12) . . . . ?
O12 C32 C33 F18 43.2(9) . . . . ?
O12 C32 C33 F18A 87.1(8) . . . . ?
O12 C32 C33 F18B 126.1(7) . . . . ?
N1 C4 C5 C6 -178.8(4) . . . . ?
N2 C13 C14 C15 -178.4(4) . . . . ?
N3 C22 C23 C24 -176.1(3) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C2 C1 C6 C5 -0.7(7) . . . . ?
C2 C3 C4 N1 179.7(4) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C3 C4 C5 C6 1.4(7) . . . . ?
C4 C5 C6 C1 -0.8(7) . . . . ?
C6 C1 C2 C3 1.7(6) . . . . ?
C7 N1 C4 C3 51.5(5) . . . . ?
C7 N1 C4 C5 -128.3(5) . . . . ?
C8 N1 C4 C3 -64.1(5) . . . . ?
C8 N1 C4 C5 116.1(5) . . . . ?
C9 N1 C4 C3 174.7(5) . . . . ?
C9 N1 C4 C5 -5.1(6) . . . . ?
C10 C11 C12 C13 -0.1(7) . . . . ?
C11 C10 C15 C14 0.1(6) . . . . ?
C11 C12 C13 N2 177.9(4) . . . . ?
C11 C12 C13 C14 1.2(7) . . . . ?
C12 C13 C14 C15 -1.6(7) . . . . ?
C13 C14 C15 C10 0.9(7) . . . . ?
C15 C10 C11 C12 -0.6(7) . . . . ?
C16 N2 C13 C12 11.3(6) . . . . ?
C16 N2 C13 C14 -171.9(4) . . . . ?
C17 N2 C13 C12 132.5(4) . . . . ?
C17 N2 C13 C14 -50.7(5) . . . . ?
C18 N2 C13 C12 -108.1(5) . . . . ?
C18 N2 C13 C14 68.7(5) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C20 C21 C22 N3 176.2(3) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C25 N3 C22 C21 60.2(6) . . . . ?
C25 N3 C22 C23 -123.6(5) . . . . ?
C26 N3 C22 C21 -57.4(5) . . . . ?
C26 N3 C22 C23 118.7(5) . . . . ?
C27 N3 C22 C21 -171.1(6) . . . . ?
C27 N3 C22 C23 5.0(7) . . . . ?
C41 N29 C40 O13 0.1(10) . . . . ?
C42 N29 C40 O13 -178.6(6) . . . . ?
O2A C28 C29 F1 114.8(13) . . . . ?
O2A C28 C29 F2 -132.2(13) . . . . ?
O2A C28 C29 F3 -12.1(14) . . . . ?
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 0.262 0.750 0.012 753.0 201.9 ?
2 -0.238 0.250 0.012 753.0 201.9 ?
