#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:48:09 +0200 (Sun, 05 Apr 2026) $
#$Revision: 305324 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/1/57/65/1576524.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_1576524
loop_
_publ_author_name
'Liu, Jin'
'Nan, Zi-Ang'
'Li, Qing'
'Shen, Chuan-Qi'
'Wang, Zuo-Bei'
'Lin, Fu-Lin'
'Chen, Ting'
'Liu, Lu-Yao'
'Xie, Zhuo-Zhou'
'Zhuo, Zhu'
'Wang, Wei'
'Huang, You-Gui'
_publ_section_title
;
 Unlocking spontaneous chiral resolution in silver clusters through steric
 and anionic control.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              4948
_journal_page_last               4954
_journal_paper_doi               10.1039/d5sc08561f
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C60 H66 Ag3 N14, 2(C H3 O3 S), C F3 O3 S'
_chemical_formula_sum            'C63 H72 Ag3 F3 N14 O9 S3'
_chemical_formula_weight         1646.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-06-18
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7217)
;
_audit_update_record
;
2025-10-16 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                104.418(3)
_cell_angle_beta                 97.720(3)
_cell_angle_gamma                112.870(3)
_cell_formula_units_Z            2
_cell_length_a                   13.5048(15)
_cell_length_b                   15.8262(17)
_cell_length_c                   20.590(3)
_cell_measurement_reflns_used    9406
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.22
_cell_volume                     3793.1(8)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1283
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            146991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.605
_diffrn_reflns_theta_min         2.144
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5958
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1262 before and 0.0865 after correction.
The Ratio of minimum to maximum transmission is 0.7991.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       needle
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.224
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     898
_refine_ls_number_reflns         17531
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1482P)²+3.5013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2066
_refine_ls_wR_factor_ref         0.2509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10551
_reflns_number_total             17531
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc08561f2.cif
_cod_data_source_block           mo_2ch3agna_0m
_cod_depositor_comments
'Adding full bibliography for 1576523--1576527.cif.'
_cod_original_cell_volume        3793.0(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1576524
_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   0.930
_shelx_estimated_absorpt_t_min   0.771
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-F1
 1.35 with sigma of 0.02
 C1-F5
 1.35 with sigma of 0.02
 C1-F2
 1.35 with sigma of 0.02
 C1-F6
 1.35 with sigma of 0.02
 C1-F3
 1.35 with sigma of 0.02
 C1-F4
 1.35 with sigma of 0.02
 F4-F5
 2.2 with sigma of 0.02
 F5-F6
 2.2 with sigma of 0.02
 F6-F4
 2.2 with sigma of 0.02
 F3-F1
 2.2 with sigma of 0.02
 F1-F2
 2.2 with sigma of 0.02
 F2-F3
 2.2 with sigma of 0.02
 S2-O2 \\sim S2-O4 \\sim S2-O5
 with sigma of 0.02
 S2-F1 \\sim S2-F2 \\sim S2-F3 \\sim S2-F4 \\sim S2-F5 \\sim S2-F6
 with sigma of 0.02
 C1-O2 \\sim C1-O4 \\sim C1-O5
 with sigma of 0.02
3. Rigid bond restraints
 C1, F5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
F1 \\sim F5 \\sim F2 \\sim F6 \\sim C1 \\sim F4 \\sim F3: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
S2 \\sim O5 \\sim O2 \\sim O4: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O66 \\sim O67 \\sim S1 \\sim C63 \\sim O69: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
5. Others
 Sof(F1)=Sof(F2)=Sof(F3)=1-FVAR(1)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C22(H22A,H22B), C23(H23A,H23B), C33(H33A,H33B),
 C50(H50A,H50B)
6.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N5(H5), N6(H6), N9(H9), N11(H11), C2(H2A), C5(H5A), C12(H12),
 C17(H17), C27(H27), C32(H32), N37(H37), C38(H38), C43(H43), C44(H44), C49(H49),
  C54(H54), C59(H59)
6.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C46(H46A,H46B,H46C), C48(H48A,
 H48B,H48C), C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C),
 C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C)
;
_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'
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 0.65172(4) 0.42984(4) 0.34595(3) 0.04378(16) Uani 1 1 d . . . . .
Ag2 Ag 0.55579(4) 0.25563(4) 0.20570(3) 0.04476(16) Uani 1 1 d . . . . .
Ag3 Ag 0.55236(4) 0.19869(4) 0.33713(3) 0.04697(17) Uani 1 1 d . . . . .
S3 S 0.85177(17) 0.66234(15) 0.48627(12) 0.0574(5) Uani 1 1 d . . . . .
S2 S 1.0964(3) 0.4345(2) 0.15021(14) 0.0842(8) Uani 1 1 d D U . . .
S1 S 0.9562(3) 0.0423(3) 0.1527(2) 0.0994(10) Uani 1 1 d . U . . .
F1 F 0.9011(8) 0.3481(14) 0.0918(8) 0.193(6) Uani 0.72(2) 1 d D U P A 2
F2 F 1.0026(16) 0.4534(8) 0.0449(7) 0.136(5) Uani 0.72(2) 1 d D U P A 2
F4 F 0.980(3) 0.2969(13) 0.0390(13) 0.153(9) Uani 0.28(2) 1 d D U P A 1
N14 N 0.3950(4) 0.0885(4) 0.2751(3) 0.0402(12) Uani 1 1 d . . . . .
O8 O 0.8565(9) 0.6978(5) 0.5581(4) 0.123(3) Uani 1 1 d . . . . .
O9 O 0.7389(5) 0.6186(5) 0.4450(4) 0.081(2) Uani 1 1 d . . . . .
O7 O 0.9021(4) 0.5974(4) 0.4690(4) 0.0681(17) Uani 1 1 d . . . . .
N1 N 0.6056(4) 0.1419(4) 0.1910(3) 0.0392(12) Uani 1 1 d . . . . .
N2 N 0.7023(5) 0.0571(4) 0.1793(3) 0.0417(13) Uani 1 1 d . . . . .
H2 H 0.757255 0.041109 0.187083 0.050 Uiso 1 1 calc R U . . .
N3 N 0.7920(4) 0.3056(4) 0.3007(3) 0.0384(12) Uani 1 1 d . . . . .
N4 N 0.7004(4) 0.2615(4) 0.4173(3) 0.0377(12) Uani 1 1 d . . . . .
N5 N 0.8713(4) 0.3268(4) 0.4841(3) 0.0426(13) Uani 1 1 d . . . . .
H5 H 0.944168 0.360178 0.498616 0.051 Uiso 1 1 calc R U . . .
N6 N 0.2198(4) 0.0113(4) 0.2146(3) 0.0464(14) Uani 1 1 d . . . . .
H6 H 0.150964 0.000607 0.197703 0.056 Uiso 1 1 calc R U . . .
N7 N 0.3554(4) 0.2678(4) 0.2777(3) 0.0400(12) Uani 1 1 d . . . . .
N8 N 0.5474(5) 0.3998(4) 0.4126(3) 0.0441(13) Uani 1 1 d . . . . .
N9 N 0.4009(5) 0.3597(4) 0.4553(3) 0.0444(13) Uani 1 1 d . . . . .
H9 H 0.331300 0.340727 0.457420 0.053 Uiso 1 1 calc R U . . .
N10 N 0.4860(5) 0.3445(4) 0.1776(3) 0.0445(13) Uani 1 1 d . . . . .
N11 N 0.9123(5) 0.5198(4) 0.2441(3) 0.0426(13) Uani 1 1 d . . . . .
H11 H 0.968086 0.516024 0.227970 0.051 Uiso 1 1 calc R U . . .
N12 N 0.7646(4) 0.4786(4) 0.2864(3) 0.0386(12) Uani 1 1 d . . . . .
O5 O 1.0859(5) 0.5158(4) 0.1889(3) 0.0730(17) Uani 1 1 d D U . . .
C37 C 0.5455(6) 0.0567(5) 0.1346(4) 0.0411(15) Uani 1 1 d . . . . .
C2 C 0.4394(6) 0.0206(5) 0.0906(4) 0.0423(15) Uani 1 1 d . . . . .
H2A H 0.398120 0.057657 0.095100 0.051 Uiso 1 1 calc R U . . .
C3 C 0.3964(6) -0.0685(5) 0.0412(4) 0.0508(18) Uani 1 1 d . . . . .
C4 C 0.4594(7) -0.1232(5) 0.0335(4) 0.0533(19) Uani 1 1 d . . . . .
C5 C 0.5638(7) -0.0868(5) 0.0762(4) 0.0510(18) Uani 1 1 d . . . . .
H5A H 0.606927 -0.121999 0.070724 0.061 Uiso 1 1 calc R U . . .
C6 C 0.6048(6) 0.0027(5) 0.1275(4) 0.0399(14) Uani 1 1 d . . . . .
C7 C 0.6993(5) 0.1385(5) 0.2160(3) 0.0373(14) Uani 1 1 d . . . . .
C8 C 0.7906(6) 0.2097(5) 0.2802(4) 0.0416(15) Uani 1 1 d . . . . .
H8A H 0.780852 0.183279 0.318972 0.050 Uiso 1 1 calc R U . . .
H8B H 0.863247 0.216515 0.271599 0.050 Uiso 1 1 calc R U . . .
C9 C 0.8583(5) 0.3589(5) 0.3727(4) 0.0409(15) Uani 1 1 d . . . . .
H9A H 0.867251 0.426542 0.384947 0.049 Uiso 1 1 calc R U . . .
H9B H 0.933322 0.361347 0.376577 0.049 Uiso 1 1 calc R U . . .
C10 C 0.8071(5) 0.3141(5) 0.4235(3) 0.0374(14) Uani 1 1 d . . . . .
C11 C 0.6964(5) 0.2377(5) 0.4779(4) 0.0407(15) Uani 1 1 d . . . . .
C12 C 0.6050(6) 0.1835(6) 0.4988(4) 0.0523(18) Uani 1 1 d . . . . .
H12 H 0.531650 0.155847 0.469790 0.063 Uiso 1 1 calc R U . . .
C13 C 0.6236(7) 0.1711(6) 0.5628(5) 0.062(2) Uani 1 1 d . . . . .
C14 C 0.5256(8) 0.1139(9) 0.5868(5) 0.089(3) Uani 1 1 d . . . . .
H14A H 0.456334 0.094976 0.552610 0.133 Uiso 1 1 calc R U . . .
H14B H 0.526240 0.153974 0.631731 0.133 Uiso 1 1 calc R U . . .
H14C H 0.530590 0.055450 0.591549 0.133 Uiso 1 1 calc R U . . .
C15 C 0.7338(7) 0.2138(7) 0.6051(4) 0.063(2) Uani 1 1 d . . . . .
C16 C 0.7550(10) 0.1992(11) 0.6765(5) 0.107(4) Uani 1 1 d . . . . .
H16A H 0.726020 0.234929 0.708360 0.161 Uiso 1 1 calc R U . . .
H16B H 0.835138 0.223521 0.695559 0.161 Uiso 1 1 calc R U . . .
H16C H 0.717278 0.129889 0.670602 0.161 Uiso 1 1 calc R U . . .
C17 C 0.8241(6) 0.2651(6) 0.5833(4) 0.0565(19) Uani 1 1 d . . . . .
H17 H 0.898162 0.290562 0.610693 0.068 Uiso 1 1 calc R U . . .
C18 C 0.8018(5) 0.2775(5) 0.5198(4) 0.0427(15) Uani 1 1 d . . . . .
C19 C 0.3736(5) -0.0069(5) 0.2391(4) 0.0411(15) Uani 1 1 d . . . . .
C20 C 0.2632(6) -0.0558(5) 0.2000(4) 0.0410(14) Uani 1 1 d . . . . .
C21 C 0.3012(5) 0.0951(5) 0.2589(4) 0.0417(15) Uani 1 1 d . . . . .
C22 C 0.2825(6) 0.1808(5) 0.2923(4) 0.0505(17) Uani 1 1 d . . . . .
H22A H 0.203748 0.166134 0.274715 0.061 Uiso 1 1 calc R U . . .
H22B H 0.297815 0.194028 0.343139 0.061 Uiso 1 1 calc R U . . .
C23 C 0.3678(6) 0.3550(5) 0.3309(4) 0.0440(16) Uani 1 1 d . . . . .
H23A H 0.293396 0.348171 0.335755 0.053 Uiso 1 1 calc R U . . .
H23B H 0.402370 0.412205 0.316043 0.053 Uiso 1 1 calc R U . . .
C24 C 0.4380(5) 0.3714(4) 0.3998(3) 0.0376(14) Uani 1 1 d . . . . .
C25 C 0.5825(5) 0.4094(4) 0.4813(3) 0.0377(14) Uani 1 1 d . . . . .
C26 C 0.4890(5) 0.3820(5) 0.5083(4) 0.0400(14) Uani 1 1 d . . . . .
C27 C 0.4998(6) 0.3825(5) 0.5766(4) 0.0461(16) Uani 1 1 d . . . . .
H27 H 0.436451 0.362889 0.594626 0.055 Uiso 1 1 calc R U . . .
C28 C 0.6046(6) 0.4121(5) 0.6175(4) 0.0461(16) Uani 1 1 d . . . . .
C29 C 0.6184(8) 0.4081(7) 0.6920(4) 0.067(2) Uani 1 1 d . . . . .
H29A H 0.546358 0.389537 0.703357 0.101 Uiso 1 1 calc R U . . .
H29B H 0.671652 0.472188 0.724643 0.101 Uiso 1 1 calc R U . . .
H29C H 0.645999 0.360151 0.695453 0.101 Uiso 1 1 calc R U . . .
C30 C 0.7001(6) 0.4462(5) 0.5928(4) 0.0477(16) Uani 1 1 d . . . . .
C31 C 0.8137(7) 0.4847(7) 0.6392(5) 0.068(2) Uani 1 1 d . . . . .
H31A H 0.824330 0.537540 0.680471 0.102 Uiso 1 1 calc R U . . .
H31B H 0.869616 0.509367 0.614324 0.102 Uiso 1 1 calc R U . . .
H31C H 0.821761 0.432555 0.653445 0.102 Uiso 1 1 calc R U . . .
C32 C 0.6874(6) 0.4434(5) 0.5238(4) 0.0463(16) Uani 1 1 d . . . . .
H32 H 0.750960 0.464950 0.506172 0.056 Uiso 1 1 calc R U . . .
C33 C 0.3076(6) 0.2667(6) 0.2080(4) 0.0538(19) Uani 1 1 d . . . . .
H33A H 0.281995 0.201127 0.174000 0.065 Uiso 1 1 calc R U . . .
H33B H 0.242129 0.280180 0.209408 0.065 Uiso 1 1 calc R U . . .
C34 C 0.3888(6) 0.3391(5) 0.1846(4) 0.0471(17) Uani 1 1 d . . . . .
C35 C 0.5306(6) 0.4176(5) 0.1491(4) 0.0476(17) Uani 1 1 d . . . . .
C36 C 0.4547(7) 0.4569(6) 0.1408(4) 0.0525(19) Uani 1 1 d . . . . .
N37 N 0.3661(6) 0.4055(5) 0.1633(3) 0.0559(17) Uani 1 1 d . . . . .
H37 H 0.305588 0.414221 0.163813 0.067 Uiso 1 1 calc R U . . .
C38 C 0.4750(9) 0.5315(6) 0.1131(4) 0.063(2) Uani 1 1 d . . . . .
H38 H 0.423304 0.558008 0.108121 0.076 Uiso 1 1 calc R U . . .
C39 C 0.5727(8) 0.5662(6) 0.0929(4) 0.063(2) Uani 1 1 d . . . . .
C40 C 0.5985(10) 0.6494(7) 0.0640(5) 0.084(3) Uani 1 1 d . . . . .
H40A H 0.535538 0.665812 0.060068 0.126 Uiso 1 1 calc R U . . .
H40B H 0.611217 0.629946 0.017994 0.126 Uiso 1 1 calc R U . . .
H40C H 0.665283 0.706083 0.095172 0.126 Uiso 1 1 calc R U . . .
C41 C 0.6473(7) 0.5223(6) 0.0977(4) 0.059(2) Uani 1 1 d . . . . .
C42 C 0.7491(8) 0.5546(7) 0.0701(5) 0.075(3) Uani 1 1 d . . . . .
H42A H 0.726518 0.547451 0.021001 0.113 Uiso 1 1 calc R U . . .
H42B H 0.787848 0.514548 0.074820 0.113 Uiso 1 1 calc R U . . .
H42C H 0.799096 0.622901 0.096533 0.113 Uiso 1 1 calc R U . . .
C43 C 0.6264(7) 0.4500(5) 0.1267(4) 0.0513(18) Uani 1 1 d . . . . .
H43 H 0.677092 0.422418 0.131263 0.062 Uiso 1 1 calc R U . . .
C44 C 0.2177(6) -0.1537(5) 0.1580(4) 0.0490(17) Uani 1 1 d . . . . .
H44 H 0.142583 -0.186686 0.131024 0.059 Uiso 1 1 calc R U . . .
C45 C 0.2841(8) -0.1998(5) 0.1572(4) 0.056(2) Uani 1 1 d . . . . .
C46 C 0.2371(10) -0.3053(6) 0.1136(5) 0.081(3) Uani 1 1 d . . . . .
H46A H 0.159417 -0.328095 0.088926 0.122 Uiso 1 1 calc R U . . .
H46B H 0.240968 -0.343809 0.143596 0.122 Uiso 1 1 calc R U . . .
H46C H 0.280502 -0.312471 0.079838 0.122 Uiso 1 1 calc R U . . .
C47 C 0.3959(7) -0.1512(6) 0.1969(4) 0.0523(18) Uani 1 1 d . . . . .
C48 C 0.4686(9) -0.2029(7) 0.1974(6) 0.079(3) Uani 1 1 d . . . . .
H48A H 0.434829 -0.258469 0.213336 0.119 Uiso 1 1 calc R U . . .
H48B H 0.542246 -0.158127 0.228801 0.119 Uiso 1 1 calc R U . . .
H48C H 0.476212 -0.225957 0.150372 0.119 Uiso 1 1 calc R U . . .
C49 C 0.4417(6) -0.0542(6) 0.2381(4) 0.0483(17) Uani 1 1 d . . . . .
H49 H 0.517047 -0.021303 0.264717 0.058 Uiso 1 1 calc R U . . .
C50 C 0.8445(6) 0.3587(5) 0.2554(4) 0.0414(15) Uani 1 1 d . . . . .
H50A H 0.807934 0.316835 0.206429 0.050 Uiso 1 1 calc R U . . .
H50B H 0.923687 0.371205 0.264519 0.050 Uiso 1 1 calc R U . . .
C51 C 0.8385(5) 0.4522(5) 0.2651(3) 0.0377(14) Uani 1 1 d . . . . .
C52 C 0.8833(6) 0.5956(5) 0.2527(4) 0.0439(15) Uani 1 1 d . . . . .
C53 C 0.7904(6) 0.5693(5) 0.2784(4) 0.0429(15) Uani 1 1 d . . . . .
C54 C 0.7378(6) 0.6300(5) 0.2903(4) 0.0502(17) Uani 1 1 d . . . . .
H54 H 0.673926 0.612642 0.307991 0.060 Uiso 1 1 calc R U . . .
C55 C 0.7807(8) 0.7164(6) 0.2758(5) 0.064(2) Uani 1 1 d . . . . .
C56 C 0.7239(11) 0.7808(8) 0.2886(7) 0.102(4) Uani 1 1 d . . . . .
H56A H 0.659314 0.750567 0.305849 0.152 Uiso 1 1 calc R U . . .
H56B H 0.699335 0.790362 0.245125 0.152 Uiso 1 1 calc R U . . .
H56C H 0.775838 0.843707 0.323138 0.152 Uiso 1 1 calc R U . . .
C57 C 0.8763(7) 0.7434(6) 0.2506(5) 0.062(2) Uani 1 1 d . . . . .
C58 C 0.9231(10) 0.8372(7) 0.2348(7) 0.100(4) Uani 1 1 d . . . . .
H58A H 0.871342 0.833177 0.194602 0.150 Uiso 1 1 calc R U . . .
H58B H 0.994921 0.848263 0.224408 0.150 Uiso 1 1 calc R U . . .
H58C H 0.933297 0.891136 0.275078 0.150 Uiso 1 1 calc R U . . .
C59 C 0.9276(7) 0.6828(6) 0.2379(4) 0.058(2) Uani 1 1 d . . . . .
H59 H 0.990957 0.699608 0.219725 0.070 Uiso 1 1 calc R U . . .
C60 C 0.4133(9) -0.2216(6) -0.0224(5) 0.076(3) Uani 1 1 d . . . . .
H60A H 0.352485 -0.269042 -0.010738 0.114 Uiso 1 1 calc R U . . .
H60B H 0.472426 -0.242576 -0.025548 0.114 Uiso 1 1 calc R U . . .
H60C H 0.385314 -0.216769 -0.067137 0.114 Uiso 1 1 calc R U . . .
C61 C 0.2806(7) -0.1110(6) -0.0050(4) 0.067(2) Uani 1 1 d . . . . .
H61A H 0.232810 -0.169482 0.004004 0.100 Uiso 1 1 calc R U . . .
H61B H 0.282915 -0.128048 -0.053743 0.100 Uiso 1 1 calc R U . . .
H61C H 0.250585 -0.063224 0.004589 0.100 Uiso 1 1 calc R U . . .
C62 C 0.9265(8) 0.7646(6) 0.4637(5) 0.068(2) Uani 1 1 d . . . . .
H62A H 1.005953 0.790700 0.485838 0.101 Uiso 1 1 calc R U . . .
H62B H 0.900725 0.814240 0.479611 0.101 Uiso 1 1 calc R U . . .
H62C H 0.914408 0.745854 0.413210 0.101 Uiso 1 1 calc R U . . .
C1 C 1.0052(11) 0.3891(8) 0.0739(7) 0.130(4) Uani 1 1 d D U . . .
O2 O 1.2027(6) 0.4625(7) 0.1340(5) 0.131(3) Uani 1 1 d D U . . .
O66 O 0.8443(8) -0.0239(7) 0.1383(8) 0.158(4) Uani 1 1 d . U . . .
O67 O 0.9919(14) 0.1100(11) 0.2254(6) 0.191(5) Uani 1 1 d . U . . .
C63 C 0.9666(11) 0.1184(10) 0.1037(8) 0.125(5) Uani 1 1 d . U . . .
H63A H 0.971371 0.087441 0.057398 0.187 Uiso 1 1 calc R U . . .
H63B H 1.033580 0.179985 0.126529 0.187 Uiso 1 1 calc R U . . .
H63C H 0.900862 0.130962 0.099331 0.187 Uiso 1 1 calc R U . . .
O69 O 1.0250(6) -0.0044(7) 0.1390(5) 0.110(3) Uani 1 1 d . U . . .
F3 F 1.0085(12) 0.3171(10) 0.0263(6) 0.148(5) Uani 0.72(2) 1 d D U P A 2
F5 F 0.915(2) 0.402(3) 0.0749(14) 0.161(7) Uani 0.28(2) 1 d D U P A 1
F6 F 1.062(3) 0.442(2) 0.0325(10) 0.142(8) Uani 0.28(2) 1 d D U P A 1
O4 O 1.0915(12) 0.3642(7) 0.1782(5) 0.172(5) Uani 1 1 d D U . . .
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 Ag3 56.440(17) . . ?
N8 Ag1 Ag2 110.24(16) . . ?
N8 Ag1 Ag3 68.38(16) . . ?
N8 Ag1 N12 172.8(2) . . ?
N12 Ag1 Ag2 76.51(15) . . ?
N12 Ag1 Ag3 118.42(14) . . ?
Ag3 Ag2 Ag1 64.68(2) . . ?
N1 Ag2 Ag1 121.51(15) . . ?
N1 Ag2 Ag3 73.24(15) . . ?
N10 Ag2 Ag1 80.14(16) . . ?
N10 Ag2 Ag3 126.25(16) . . ?
N10 Ag2 N1 157.5(2) . . ?
Ag2 Ag3 Ag1 58.885(17) . . ?
N14 Ag3 Ag1 124.85(15) . . ?
N14 Ag3 Ag2 81.90(16) . . ?
N4 Ag3 Ag1 78.79(14) . . ?
N4 Ag3 Ag2 119.51(15) . . ?
N4 Ag3 N14 155.6(2) . . ?
O8 S3 O9 110.3(5) . . ?
O8 S3 O7 115.5(5) . . ?
O8 S3 C62 106.2(5) . . ?
O9 S3 O7 110.5(4) . . ?
O9 S3 C62 107.3(4) . . ?
O7 S3 C62 106.6(4) . . ?
O5 S2 C1 107.0(4) . . ?
O5 S2 O2 111.2(5) . . ?
O2 S2 C1 104.3(5) . . ?
O4 S2 O5 119.4(6) . . ?
O4 S2 C1 111.5(6) . . ?
O4 S2 O2 102.3(8) . . ?
O66 S1 O67 109.0(9) . . ?
O66 S1 C63 108.8(7) . . ?
O66 S1 O69 112.3(6) . . ?
O67 S1 C63 102.9(8) . . ?
O69 S1 O67 113.3(7) . . ?
O69 S1 C63 110.1(7) . . ?
C19 N14 Ag3 124.8(4) . . ?
C21 N14 Ag3 128.6(5) . . ?
C21 N14 C19 106.5(5) . . ?
C37 N1 Ag2 119.8(4) . . ?
C7 N1 Ag2 133.0(5) . . ?
C7 N1 C37 105.5(5) . . ?
C6 N2 H2 125.8 . . ?
C7 N2 H2 125.8 . . ?
C7 N2 C6 108.4(5) . . ?
C8 N3 C50 108.8(5) . . ?
C9 N3 C8 108.7(5) . . ?
C9 N3 C50 109.0(5) . . ?
C10 N4 Ag3 135.3(5) . . ?
C10 N4 C11 105.5(5) . . ?
C11 N4 Ag3 118.7(4) . . ?
C10 N5 H5 126.3 . . ?
C10 N5 C18 107.5(5) . . ?
C18 N5 H5 126.3 . . ?
C20 N6 H6 126.1 . . ?
C21 N6 H6 126.1 . . ?
C21 N6 C20 107.9(5) . . ?
C22 N7 C33 110.8(6) . . ?
C23 N7 C22 109.0(5) . . ?
C23 N7 C33 109.6(5) . . ?
C24 N8 Ag1 128.9(5) . . ?
C24 N8 C25 106.0(5) . . ?
C25 N8 Ag1 125.1(4) . . ?
C24 N9 H9 125.7 . . ?
C24 N9 C26 108.6(5) . . ?
C26 N9 H9 125.7 . . ?
C34 N10 Ag2 124.5(5) . . ?
C34 N10 C35 107.0(5) . . ?
C35 N10 Ag2 128.5(5) . . ?
C51 N11 H11 126.4 . . ?
C51 N11 C52 107.1(5) . . ?
C52 N11 H11 126.4 . . ?
C51 N12 Ag1 133.2(4) . . ?
C51 N12 C53 105.8(5) . . ?
C53 N12 Ag1 119.3(4) . . ?
N1 C37 C2 130.3(6) . . ?
C6 C37 N1 109.4(6) . . ?
C6 C37 C2 120.2(6) . . ?
C37 C2 H2A 120.7 . . ?
C3 C2 C37 118.7(6) . . ?
C3 C2 H2A 120.7 . . ?
C2 C3 C4 120.6(7) . . ?
C2 C3 C61 119.9(7) . . ?
C4 C3 C61 119.4(7) . . ?
C3 C4 C60 121.0(8) . . ?
C5 C4 C3 120.3(7) . . ?
C5 C4 C60 118.7(8) . . ?
C4 C5 H5A 120.8 . . ?
C4 C5 C6 118.3(7) . . ?
C6 C5 H5A 120.8 . . ?
N2 C6 C5 132.9(6) . . ?
C37 C6 N2 105.3(6) . . ?
C37 C6 C5 121.8(7) . . ?
N1 C7 N2 111.4(6) . . ?
N1 C7 C8 127.4(6) . . ?
N2 C7 C8 121.1(5) . . ?
N3 C8 C7 113.1(5) . . ?
N3 C8 H8A 109.0 . . ?
N3 C8 H8B 109.0 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
N3 C9 H9A 109.0 . . ?
N3 C9 H9B 109.0 . . ?
N3 C9 C10 113.0(5) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 109.0 . . ?
C10 C9 H9B 109.0 . . ?
N4 C10 N5 111.9(6) . . ?
N4 C10 C9 127.8(6) . . ?
N5 C10 C9 120.3(5) . . ?
N4 C11 C12 129.8(6) . . ?
C18 C11 N4 109.5(5) . . ?
C18 C11 C12 120.7(7) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.4(7) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 C14 119.2(8) . . ?
C12 C13 C15 119.5(7) . . ?
C15 C13 C14 121.3(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C16 119.6(8) . . ?
C17 C15 C13 121.7(7) . . ?
C17 C15 C16 118.6(8) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17 121.5 . . ?
C15 C17 C18 116.9(7) . . ?
C18 C17 H17 121.5 . . ?
C11 C18 N5 105.7(6) . . ?
C11 C18 C17 122.6(6) . . ?
C17 C18 N5 131.7(6) . . ?
C20 C19 N14 108.2(6) . . ?
C20 C19 C49 120.7(7) . . ?
C49 C19 N14 131.1(6) . . ?
N6 C20 C19 105.5(6) . . ?
N6 C20 C44 133.4(6) . . ?
C19 C20 C44 121.1(6) . . ?
N14 C21 N6 111.9(6) . . ?
N14 C21 C22 124.5(6) . . ?
N6 C21 C22 123.1(6) . . ?
N7 C22 C21 111.0(6) . . ?
N7 C22 H22A 109.4 . . ?
N7 C22 H22B 109.4 . . ?
C21 C22 H22A 109.4 . . ?
C21 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N7 C23 H23A 109.3 . . ?
N7 C23 H23B 109.3 . . ?
N7 C23 C24 111.8(5) . . ?
H23A C23 H23B 107.9 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
N8 C24 N9 111.6(6) . . ?
N8 C24 C23 123.0(6) . . ?
N9 C24 C23 125.4(6) . . ?
N8 C25 C26 108.4(6) . . ?
N8 C25 C32 131.5(6) . . ?
C32 C25 C26 120.0(6) . . ?
N9 C26 C25 105.4(6) . . ?
N9 C26 C27 133.8(6) . . ?
C27 C26 C25 120.8(6) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 C26 118.5(6) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 C29 119.6(7) . . ?
C27 C28 C30 121.5(7) . . ?
C30 C28 C29 118.9(7) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 C31 121.0(7) . . ?
C32 C30 C28 119.1(6) . . ?
C32 C30 C31 120.0(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C25 C32 C30 119.9(6) . . ?
C25 C32 H32 120.1 . . ?
C30 C32 H32 120.1 . . ?
N7 C33 H33A 109.1 . . ?
N7 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 N7 112.3(6) . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
N10 C34 C33 126.1(6) . . ?
N10 C34 N37 111.7(7) . . ?
N37 C34 C33 122.1(6) . . ?
N10 C35 C36 107.6(7) . . ?
C43 C35 N10 132.0(6) . . ?
C43 C35 C36 120.3(7) . . ?
N37 C36 C35 106.3(7) . . ?
N37 C36 C38 132.1(7) . . ?
C38 C36 C35 121.7(8) . . ?
C34 N37 C36 107.5(6) . . ?
C34 N37 H37 126.3 . . ?
C36 N37 H37 126.3 . . ?
C36 C38 H38 121.0 . . ?
C39 C38 C36 118.0(7) . . ?
C39 C38 H38 121.0 . . ?
C38 C39 C40 119.2(8) . . ?
C38 C39 C41 120.3(7) . . ?
C41 C39 C40 120.5(9) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 C42 120.2(8) . . ?
C43 C41 C39 120.4(8) . . ?
C43 C41 C42 119.3(8) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 C43 H43 120.4 . . ?
C41 C43 C35 119.1(7) . . ?
C41 C43 H43 120.4 . . ?
C20 C44 H44 121.0 . . ?
C45 C44 C20 118.1(7) . . ?
C45 C44 H44 121.0 . . ?
C44 C45 C46 119.4(8) . . ?
C44 C45 C47 121.3(7) . . ?
C47 C45 C46 119.3(8) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 C48 121.3(8) . . ?
C49 C47 C45 121.0(7) . . ?
C49 C47 C48 117.7(8) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C19 C49 H49 121.1 . . ?
C47 C49 C19 117.8(7) . . ?
C47 C49 H49 121.1 . . ?
N3 C50 H50A 108.7 . . ?
N3 C50 H50B 108.7 . . ?
N3 C50 C51 114.1(5) . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 H50A 108.7 . . ?
C51 C50 H50B 108.7 . . ?
N11 C51 C50 118.3(5) . . ?
N12 C51 N11 112.2(6) . . ?
N12 C51 C50 129.2(6) . . ?
N11 C52 C53 106.1(6) . . ?
N11 C52 C59 132.1(7) . . ?
C53 C52 C59 121.8(6) . . ?
C52 C53 N12 108.8(6) . . ?
C52 C53 C54 120.1(6) . . ?
C54 C53 N12 131.1(6) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 C53 118.7(7) . . ?
C55 C54 H54 120.6 . . ?
C54 C55 C56 118.4(9) . . ?
C54 C55 C57 121.0(7) . . ?
C57 C55 C56 120.7(8) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 C58 121.1(8) . . ?
C59 C57 C55 120.4(7) . . ?
C59 C57 C58 118.5(9) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C52 C59 H59 121.0 . . ?
C57 C59 C52 118.0(7) . . ?
C57 C59 H59 121.0 . . ?
C4 C60 H60A 109.5 . . ?
C4 C60 H60B 109.5 . . ?
C4 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C3 C61 H61A 109.5 . . ?
C3 C61 H61B 109.5 . . ?
C3 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
S3 C62 H62A 109.5 . . ?
S3 C62 H62B 109.5 . . ?
S3 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
F1 C1 S2 101.9(9) . . ?
F2 C1 S2 114.9(9) . . ?
F2 C1 F1 108.0(11) . . ?
F2 C1 F3 107.7(12) . . ?
F4 C1 S2 114.5(13) . . ?
F4 C1 F6 103.2(14) . . ?
F3 C1 S2 117.1(10) . . ?
F3 C1 F1 106.4(11) . . ?
F5 C1 S2 114.8(12) . . ?
F5 C1 F4 111.1(15) . . ?
F5 C1 F6 107.4(15) . . ?
F6 C1 S2 104.7(11) . . ?
S1 C63 H63A 109.5 . . ?
S1 C63 H63B 109.5 . . ?
S1 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 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 3.1420(8) . ?
Ag1 Ag3 3.3173(9) . ?
Ag1 N8 2.102(5) . ?
Ag1 N12 2.117(5) . ?
Ag2 Ag3 3.0582(8) . ?
Ag2 N1 2.123(5) . ?
Ag2 N10 2.119(5) . ?
Ag3 N14 2.114(5) . ?
Ag3 N4 2.112(5) . ?
S3 O8 1.429(7) . ?
S3 O9 1.437(7) . ?
S3 O7 1.439(5) . ?
S3 C62 1.755(9) . ?
S2 O5 1.405(6) . ?
S2 C1 1.652(14) . ?
S2 O2 1.440(8) . ?
S2 O4 1.358(8) . ?
S1 O66 1.401(9) . ?
S1 O67 1.491(12) . ?
S1 C63 1.734(12) . ?
S1 O69 1.411(7) . ?
F1 C1 1.443(13) . ?
F2 C1 1.312(12) . ?
F4 C1 1.336(15) . ?
N14 C19 1.399(8) . ?
N14 C21 1.316(8) . ?
N1 C37 1.393(9) . ?
N1 C7 1.327(8) . ?
N2 H2 0.8800 . ?
N2 C6 1.377(9) . ?
N2 C7 1.340(8) . ?
N3 C8 1.463(8) . ?
N3 C9 1.463(9) . ?
N3 C50 1.478(8) . ?
N4 C10 1.323(8) . ?
N4 C11 1.392(8) . ?
N5 H5 0.8800 . ?
N5 C10 1.342(8) . ?
N5 C18 1.389(8) . ?
N6 H6 0.8800 . ?
N6 C20 1.391(8) . ?
N6 C21 1.340(9) . ?
N7 C22 1.479(9) . ?
N7 C23 1.468(8) . ?
N7 C33 1.485(10) . ?
N8 C24 1.331(8) . ?
N8 C25 1.380(9) . ?
N9 H9 0.8800 . ?
N9 C24 1.333(8) . ?
N9 C26 1.364(9) . ?
N10 C34 1.312(9) . ?
N10 C35 1.392(9) . ?
N11 H11 0.8800 . ?
N11 C51 1.358(8) . ?
N11 C52 1.378(8) . ?
N12 C51 1.309(8) . ?
N12 C53 1.398(8) . ?
C37 C2 1.400(10) . ?
C37 C6 1.377(9) . ?
C2 H2A 0.9500 . ?
C2 C3 1.361(10) . ?
C3 C4 1.427(11) . ?
C3 C61 1.507(11) . ?
C4 C5 1.369(11) . ?
C4 C60 1.517(11) . ?
C5 H5A 0.9500 . ?
C5 C6 1.384(10) . ?
C7 C8 1.509(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.503(9) . ?
C11 C12 1.396(10) . ?
C11 C18 1.367(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(11) . ?
C13 C14 1.511(11) . ?
C13 C15 1.416(12) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.549(12) . ?
C15 C17 1.381(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.382(10) . ?
C19 C20 1.393(9) . ?
C19 C49 1.394(9) . ?
C20 C44 1.406(10) . ?
C21 C22 1.491(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.497(9) . ?
C25 C26 1.405(9) . ?
C25 C32 1.380(9) . ?
C26 C27 1.393(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(10) . ?
C28 C29 1.540(11) . ?
C28 C30 1.410(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.493(11) . ?
C30 C32 1.395(11) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.479(11) . ?
C34 N37 1.355(9) . ?
C35 C36 1.402(9) . ?
C35 C43 1.384(11) . ?
C36 N37 1.374(11) . ?
C36 C38 1.387(11) . ?
N37 H37 0.8800 . ?
C38 H38 0.9500 . ?
C38 C39 1.384(13) . ?
C39 C40 1.515(12) . ?
C39 C41 1.435(12) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.511(13) . ?
C41 C43 1.372(11) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.357(11) . ?
C45 C46 1.508(11) . ?
C45 C47 1.411(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.505(10) . ?
C47 C49 1.389(11) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.479(9) . ?
C52 C53 1.382(10) . ?
C52 C59 1.404(10) . ?
C53 C54 1.396(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.388(11) . ?
C55 C56 1.491(11) . ?
C55 C57 1.407(13) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.509(12) . ?
C57 C59 1.381(11) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C1 F3 1.325(12) . ?
C1 F5 1.314(15) . ?
C1 F6 1.430(16) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 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 N8 C24 N9 -179.9(4) . . . . ?
Ag1 N8 C24 C23 0.2(9) . . . . ?
Ag1 N8 C25 C26 -179.5(4) . . . . ?
Ag1 N8 C25 C32 3.8(10) . . . . ?
Ag1 N12 C51 N11 -163.6(5) . . . . ?
Ag1 N12 C51 C50 22.6(11) . . . . ?
Ag1 N12 C53 C52 165.8(5) . . . . ?
Ag1 N12 C53 C54 -15.8(10) . . . . ?
Ag2 N1 C37 C2 -15.5(9) . . . . ?
Ag2 N1 C37 C6 167.8(4) . . . . ?
Ag2 N1 C7 N2 -164.6(5) . . . . ?
Ag2 N1 C7 C8 20.0(10) . . . . ?
Ag2 N10 C34 C33 -4.9(10) . . . . ?
Ag2 N10 C34 N37 179.2(5) . . . . ?
Ag2 N10 C35 C36 -178.9(5) . . . . ?
Ag2 N10 C35 C43 4.9(12) . . . . ?
Ag3 N14 C19 C20 -175.5(4) . . . . ?
Ag3 N14 C19 C49 5.1(10) . . . . ?
Ag3 N14 C21 N6 175.9(5) . . . . ?
Ag3 N14 C21 C22 -11.5(10) . . . . ?
Ag3 N4 C10 N5 -172.6(5) . . . . ?
Ag3 N4 C10 C9 8.5(11) . . . . ?
Ag3 N4 C11 C12 -6.9(10) . . . . ?
Ag3 N4 C11 C18 173.7(5) . . . . ?
N14 C19 C20 N6 -1.1(7) . . . . ?
N14 C19 C20 C44 179.9(6) . . . . ?
N14 C19 C49 C47 179.5(7) . . . . ?
N14 C21 C22 N7 64.5(9) . . . . ?
N1 C37 C2 C3 -176.1(7) . . . . ?
N1 C37 C6 N2 -1.2(7) . . . . ?
N1 C37 C6 C5 178.8(6) . . . . ?
N1 C7 C8 N3 -22.7(10) . . . . ?
N2 C7 C8 N3 162.3(6) . . . . ?
N3 C9 C10 N4 -27.8(9) . . . . ?
N3 C9 C10 N5 153.4(6) . . . . ?
N3 C50 C51 N11 159.1(6) . . . . ?
N3 C50 C51 N12 -27.4(10) . . . . ?
N4 C11 C12 C13 -179.3(7) . . . . ?
N4 C11 C18 N5 0.2(8) . . . . ?
N4 C11 C18 C17 -179.1(7) . . . . ?
N6 C20 C44 C45 -177.9(7) . . . . ?
N6 C21 C22 N7 -123.7(7) . . . . ?
N7 C23 C24 N8 71.0(8) . . . . ?
N7 C23 C24 N9 -108.9(7) . . . . ?
N7 C33 C34 N10 57.8(10) . . . . ?
N7 C33 C34 N37 -126.7(7) . . . . ?
N8 C25 C26 N9 -1.8(7) . . . . ?
N8 C25 C26 C27 178.6(6) . . . . ?
N8 C25 C32 C30 179.4(7) . . . . ?
N9 C26 C27 C28 -178.4(7) . . . . ?
N10 C34 N37 C36 0.2(8) . . . . ?
N10 C35 C36 N37 -1.0(8) . . . . ?
N10 C35 C36 C38 -179.7(7) . . . . ?
N10 C35 C43 C41 177.3(7) . . . . ?
N11 C52 C53 N12 1.1(8) . . . . ?
N11 C52 C53 C54 -177.5(7) . . . . ?
N11 C52 C59 C57 177.7(8) . . . . ?
N12 C53 C54 C55 -178.2(8) . . . . ?
O5 S2 C1 F1 -71.0(11) . . . . ?
O5 S2 C1 F2 45.5(13) . . . . ?
O5 S2 C1 F4 -161(2) . . . . ?
O5 S2 C1 F3 173.4(12) . . . . ?
O5 S2 C1 F5 -30(2) . . . . ?
O5 S2 C1 F6 87.0(19) . . . . ?
C37 N1 C7 N2 -0.1(7) . . . . ?
C37 N1 C7 C8 -175.5(6) . . . . ?
C37 C2 C3 C4 -1.3(10) . . . . ?
C37 C2 C3 C61 177.5(6) . . . . ?
C2 C37 C6 N2 -178.2(6) . . . . ?
C2 C37 C6 C5 1.8(10) . . . . ?
C2 C3 C4 C5 0.5(11) . . . . ?
C2 C3 C4 C60 -178.6(7) . . . . ?
C3 C4 C5 C6 1.5(11) . . . . ?
C4 C5 C6 N2 177.4(7) . . . . ?
C4 C5 C6 C37 -2.6(11) . . . . ?
C6 N2 C7 N1 -0.7(8) . . . . ?
C6 N2 C7 C8 175.0(6) . . . . ?
C6 C37 C2 C3 0.2(10) . . . . ?
C7 N1 C37 C2 177.4(7) . . . . ?
C7 N1 C37 C6 0.8(7) . . . . ?
C7 N2 C6 C37 1.1(7) . . . . ?
C7 N2 C6 C5 -178.9(7) . . . . ?
C8 N3 C9 C10 -65.5(7) . . . . ?
C8 N3 C50 C51 172.8(6) . . . . ?
C9 N3 C8 C7 163.1(5) . . . . ?
C9 N3 C50 C51 -68.9(7) . . . . ?
C10 N4 C11 C12 179.8(7) . . . . ?
C10 N4 C11 C18 0.4(7) . . . . ?
C10 N5 C18 C11 -0.7(8) . . . . ?
C10 N5 C18 C17 178.5(8) . . . . ?
C11 N4 C10 N5 -0.9(7) . . . . ?
C11 N4 C10 C9 -179.8(6) . . . . ?
C11 C12 C13 C14 179.2(9) . . . . ?
C11 C12 C13 C15 0.4(13) . . . . ?
C12 C11 C18 N5 -179.2(6) . . . . ?
C12 C11 C18 C17 1.5(12) . . . . ?
C12 C13 C15 C16 -179.4(10) . . . . ?
C12 C13 C15 C17 -2.2(14) . . . . ?
C13 C15 C17 C18 3.5(14) . . . . ?
C14 C13 C15 C16 1.8(15) . . . . ?
C14 C13 C15 C17 179.0(10) . . . . ?
C15 C17 C18 N5 177.7(8) . . . . ?
C15 C17 C18 C11 -3.2(12) . . . . ?
C16 C15 C17 C18 -179.3(9) . . . . ?
C18 N5 C10 N4 1.1(8) . . . . ?
C18 N5 C10 C9 -180.0(6) . . . . ?
C18 C11 C12 C13 0.0(11) . . . . ?
C19 N14 C21 N6 -0.4(8) . . . . ?
C19 N14 C21 C22 172.2(7) . . . . ?
C19 C20 C44 C45 0.8(11) . . . . ?
C20 N6 C21 N14 -0.3(8) . . . . ?
C20 N6 C21 C22 -173.1(7) . . . . ?
C20 C19 C49 C47 0.2(10) . . . . ?
C20 C44 C45 C46 179.0(7) . . . . ?
C20 C44 C45 C47 -0.4(11) . . . . ?
C21 N14 C19 C20 0.9(7) . . . . ?
C21 N14 C19 C49 -178.4(7) . . . . ?
C21 N6 C20 C19 0.9(8) . . . . ?
C21 N6 C20 C44 179.8(8) . . . . ?
C22 N7 C23 C24 71.2(7) . . . . ?
C22 N7 C33 C34 -166.7(5) . . . . ?
C23 N7 C22 C21 -158.0(6) . . . . ?
C23 N7 C33 C34 72.9(7) . . . . ?
C24 N8 C25 C26 2.2(7) . . . . ?
C24 N8 C25 C32 -174.5(7) . . . . ?
C24 N9 C26 C25 0.8(7) . . . . ?
C24 N9 C26 C27 -179.7(7) . . . . ?
C25 N8 C24 N9 -1.7(7) . . . . ?
C25 N8 C24 C23 178.4(6) . . . . ?
C25 C26 C27 C28 1.1(10) . . . . ?
C26 N9 C24 N8 0.6(7) . . . . ?
C26 N9 C24 C23 -179.6(6) . . . . ?
C26 C25 C32 C30 3.1(10) . . . . ?
C26 C27 C28 C29 -176.6(7) . . . . ?
C26 C27 C28 C30 3.3(10) . . . . ?
C27 C28 C30 C31 175.6(7) . . . . ?
C27 C28 C30 C32 -4.5(11) . . . . ?
C28 C30 C32 C25 1.2(10) . . . . ?
C29 C28 C30 C31 -4.4(11) . . . . ?
C29 C28 C30 C32 175.4(7) . . . . ?
C31 C30 C32 C25 -178.9(7) . . . . ?
C32 C25 C26 N9 175.3(6) . . . . ?
C32 C25 C26 C27 -4.3(10) . . . . ?
C33 N7 C22 C21 81.3(7) . . . . ?
C33 N7 C23 C24 -167.4(6) . . . . ?
C33 C34 N37 C36 -175.9(7) . . . . ?
C34 N10 C35 C36 1.1(8) . . . . ?
C34 N10 C35 C43 -175.1(8) . . . . ?
C35 N10 C34 C33 175.1(7) . . . . ?
C35 N10 C34 N37 -0.8(8) . . . . ?
C35 C36 N37 C34 0.5(8) . . . . ?
C35 C36 C38 C39 0.6(12) . . . . ?
C36 C35 C43 C41 1.5(11) . . . . ?
C36 C38 C39 C40 -178.5(8) . . . . ?
C36 C38 C39 C41 2.9(12) . . . . ?
N37 C36 C38 C39 -177.7(8) . . . . ?
C38 C36 N37 C34 179.0(8) . . . . ?
C38 C39 C41 C42 174.9(8) . . . . ?
C38 C39 C41 C43 -4.4(12) . . . . ?
C39 C41 C43 C35 2.1(12) . . . . ?
C40 C39 C41 C42 -3.6(12) . . . . ?
C40 C39 C41 C43 177.1(8) . . . . ?
C42 C41 C43 C35 -177.2(7) . . . . ?
C43 C35 C36 N37 175.8(7) . . . . ?
C43 C35 C36 C38 -2.9(11) . . . . ?
C44 C45 C47 C48 178.4(7) . . . . ?
C44 C45 C47 C49 -0.1(11) . . . . ?
C45 C47 C49 C19 0.2(11) . . . . ?
C46 C45 C47 C48 -1.0(11) . . . . ?
C46 C45 C47 C49 -179.5(7) . . . . ?
C48 C47 C49 C19 -178.4(7) . . . . ?
C49 C19 C20 N6 178.3(6) . . . . ?
C49 C19 C20 C44 -0.7(10) . . . . ?
C50 N3 C8 C7 -78.3(7) . . . . ?
C50 N3 C9 C10 176.0(5) . . . . ?
C51 N11 C52 C53 -0.7(8) . . . . ?
C51 N11 C52 C59 -177.9(8) . . . . ?
C51 N12 C53 C52 -1.0(8) . . . . ?
C51 N12 C53 C54 177.4(8) . . . . ?
C52 N11 C51 N12 0.1(8) . . . . ?
C52 N11 C51 C50 174.7(6) . . . . ?
C52 C53 C54 C55 0.1(11) . . . . ?
C53 N12 C51 N11 0.5(8) . . . . ?
C53 N12 C51 C50 -173.3(7) . . . . ?
C53 C52 C59 C57 0.8(12) . . . . ?
C53 C54 C55 C56 179.9(9) . . . . ?
C53 C54 C55 C57 -1.1(13) . . . . ?
C54 C55 C57 C58 180.0(10) . . . . ?
C54 C55 C57 C59 1.9(14) . . . . ?
C55 C57 C59 C52 -1.8(13) . . . . ?
C56 C55 C57 C58 -1.0(15) . . . . ?
C56 C55 C57 C59 -179.1(9) . . . . ?
C58 C57 C59 C52 -179.9(9) . . . . ?
C59 C52 C53 N12 178.6(7) . . . . ?
C59 C52 C53 C54 0.0(11) . . . . ?
C60 C4 C5 C6 -179.4(7) . . . . ?
C61 C3 C4 C5 -178.4(7) . . . . ?
C61 C3 C4 C60 2.6(11) . . . . ?
O2 S2 C1 F1 171.0(11) . . . . ?
O2 S2 C1 F2 -72.5(13) . . . . ?
O2 S2 C1 F4 81(2) . . . . ?
O2 S2 C1 F3 55.4(14) . . . . ?
O2 S2 C1 F5 -148(2) . . . . ?
O2 S2 C1 F6 -30.9(19) . . . . ?
O4 S2 C1 F1 61.3(13) . . . . ?
O4 S2 C1 F2 177.7(13) . . . . ?
O4 S2 C1 F4 -28(2) . . . . ?
O4 S2 C1 F3 -54.3(15) . . . . ?
O4 S2 C1 F5 102(2) . . . . ?
O4 S2 C1 F6 -141(2) . . . . ?
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 0.000 0.000 0.500 445.8 88.4 ?
2 0.194 0.177 0.010 94.9 21.7 ?
3 0.063 0.300 0.306 8.0 0.7 ?
4 -0.062 0.700 0.694 8.0 0.7 ?
5 -0.194 0.823 -0.010 94.9 21.3 ?
