# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_mo_Rob_EtPh_5_0m
_database_code_depnum_ccdc_archive 'CCDC 1507029'
_audit_update_record             
;
2016-09-27 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;
_audit_creation_date             2016-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         
'2(C62 H48 Ag2 N8 O2 S4), 4(B F4), 3(C H3 N O2)'
_chemical_formula_sum            'C127 H105 Ag4 B4 F16 N19 O10 S8'
_chemical_formula_weight         3092.64
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ag -0.87744 1.09825 19.28080 16.68850 4.80450 1.04630 0.64460 7.47260 24.66050
99.81560 5.17899990082
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   7.820(4)
_cell_length_b                   18.768(9)
_cell_length_c                   25.836(12)
_cell_angle_alpha                80.419(16)
_cell_angle_beta                 82.135(19)
_cell_angle_gamma                83.58(3)
_cell_volume                     3688(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.21
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.3922
_exptl_crystal_description       needle
_exptl_crystal_F_000             1558.2310
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            101583
_diffrn_reflns_theta_full        26.0000
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.81
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9858
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              25
_reflns_limit_k_min              -24
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                12568
_reflns_number_total             18381
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.7923
_refine_diff_density_min         -1.4445
_refine_diff_density_rms         0.2047
_refine_ls_d_res_high            0.7457
_refine_ls_d_res_low             11.2645
_refine_ls_goodness_of_fit_ref   1.0362
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    97
_refine_ls_number_parameters     887
_refine_ls_number_reflns         18381
_refine_ls_number_restraints     147
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0588
_refine_ls_restrained_S_all      1.0319
_refine_ls_shift/su_max          0.0041
_refine_ls_shift/su_mean         0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0796P)²+5.5763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1640
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F0aa-B14 \\sim F1-B14 \\sim F12-B14 \\sim F2-B14 \\sim F5-B14 \\sim F10-B14
 with sigma of 0.005
3. Rigid bond restraints
 F0aa, F1, F2, F5, F10, F12
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.006
 O2, C7, O8, N9, O1
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.006
 C57, C72, C73, C80, C88
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.006
 C14, C36, C79, C94, C97
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.006
 C21, C26, C81
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.006
 C69, C62
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.006
4. Uiso/Uaniso restraints and constraints
F0aa \\sim F1 \\sim F2 \\sim F5 \\sim F10 \\sim F12: within 2A with sigma of
0.003 and sigma for terminal atoms of 0.006
O2 \\sim C7 \\sim H \\sim Ha \\sim Hb \\sim O8 \\sim N9 \\sim O1: within 2A
with sigma of 0.003 and sigma for terminal atoms of 0.006
C57 \\sim C72 \\sim C73 \\sim C80 \\sim C88: within 2A with sigma of 0.003 and
sigma for terminal atoms of 0.006
C14 \\sim C36 \\sim C79 \\sim C94 \\sim C97: within 2A with sigma of 0.003 and
sigma for terminal atoms of 0.006
C21 \\sim C26 \\sim C81: within 2A with sigma of 0.003 and sigma for terminal
atoms of 0.006
C69 \\sim C62: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006
Uanis(F10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Sof(F2)=Sof(F10)=1-FVAR(1)
 Sof(F5)=Sof(F12)=FVAR(1)
 Fixed Sof: C7(0.5) H(0.5) Ha(0.5) Hb(0.5) O8(0.5) N9(0.5) O1(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C26(H26a,H26b), C38(H38a,H38b), C57(H57a,H57b), C81(H81a,H81b)
6.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C17(H17), C18(H18), C22(H22), C24(H24), C27(H27), C29(H29),
 C31(H31), C39(H39), C44(H44), C46(H46), C49(H49), C52(H52), C55(H55), C56(H56),
  C59(H59), C61(H61), C63(H63), C65(H65), C66(H66), C68(H68), C71(H71),
 C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C79(H79), C80(H80), C84(H84),
  C88(H88), C90(H90), C94(H94), C97(H97)
6.c Idealised Me refined as rotating group:
 C34(H34a,H34b,H34c), C62(H62a,H62b,H62c), C7(H,Ha,Hb), C10(Hc,Hd,He)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Ag1 Ag -0.05980(4) 0.111675(16) 0.231768(12) 0.02626(9) Uani 1.000000 . . .
Ag2 Ag 0.32579(4) 0.513893(17) 0.227153(12) 0.02714(9) Uani 1.000000 . . .
S3 S -0.01450(14) 0.02329(6) 0.41203(4) 0.0293(2) Uani 1.000000 . . .
S4 S 0.35349(15) 0.53845(6) 0.40432(4) 0.0319(2) Uani 1.000000 . . .
S5 S 0.31366(17) 0.35393(6) 0.10077(4) 0.0349(3) Uani 1.000000 . . .
S6 S 0.82850(17) 0.32570(7) 0.10223(5) 0.0401(3) Uani 1.000000 . . .
O0aa O 0.6411(3) 0.44052(14) 0.24173(11) 0.0239(6) Uani 1.000000 . . .
O1aa O 0.2132(3) 0.18313(14) 0.24413(11) 0.0212(6) Uani 1.000000 . . .
N0aa N 0.8141(4) 0.23659(17) 0.18880(13) 0.0217(7) Uani 1.000000 . . .
N10 N -0.0246(4) 0.09822(17) 0.32004(13) 0.0207(7) Uani 1.000000 . . .
N11 N -0.1598(4) -0.00321(17) 0.27444(13) 0.0231(7) Uani 1.000000 . . .
N12 N 0.3423(5) 0.54948(18) 0.13783(15) 0.0299(8) Uani 1.000000 . . .
C13 C 0.6824(5) 0.3092(2) 0.25739(15) 0.0204(8) Uani 1.000000 . . .
C14 C 0.5284(7) 0.7114(3) 0.2431(3) 0.0580(11) Uani 1.000000 . U .
H14 H 0.4614(7) 0.7500(3) 0.2243(3) 0.0696(13) Uiso 1.000000 R . .
N15 N 0.3685(4) 0.49644(17) 0.31500(13) 0.0219(7) Uani 1.000000 . . .
N16 N 0.2637(4) 0.40932(17) 0.18613(13) 0.0231(7) Uani 1.000000 . . .
C17 C -0.2258(5) -0.0515(2) 0.25224(18) 0.0278(9) Uani 1.000000 . . .
H17 H -0.2331(5) -0.0419(2) 0.21529(18) 0.0333(11) Uiso 1.000000 R . .
C18 C -0.2036(5) -0.0804(2) 0.35804(18) 0.0274(9) Uani 1.000000 . . .
H18 H -0.1942(5) -0.0892(2) 0.39487(18) 0.0329(11) Uiso 1.000000 R . .
N19 N 0.1757(4) 0.61562(17) 0.26613(14) 0.0259(8) Uani 1.000000 . . .
C21 C 0.6210(5) 0.3750(2) 0.27507(15) 0.0196(8) Uani 1.000000 . U .
C22 C 0.6662(5) 0.2458(2) 0.29436(16) 0.0217(8) Uani 1.000000 . . .
H22 H 0.7109(5) 0.2007(2) 0.28352(16) 0.0260(10) Uiso 1.000000 R . .
C23 C 0.1614(5) 0.2357(2) 0.27625(15) 0.0200(8) Uani 1.000000 . . .
C24 C 1.0246(6) 0.0566(2) 0.12034(18) 0.0330(10) Uani 1.000000 . . .
H24 H 1.0530(6) 0.0124(2) 0.14253(18) 0.0396(12) Uiso 1.000000 R . .
C25 C 0.0493(5) 0.1386(2) 0.34936(16) 0.0216(8) Uani 1.000000 . . .
C26 C 0.8091(6) 0.4657(3) 0.2416(2) 0.0417(11) Uani 1.000000 . U .
H26a H 0.8358(6) 0.4613(3) 0.2784(2) 0.0500(13) Uiso 1.000000 R . .
H26b H 0.8988(6) 0.4349(3) 0.2224(2) 0.0500(13) Uiso 1.000000 R . .
C27 C 0.1341(5) 0.3582(2) 0.29226(16) 0.0218(8) Uani 1.000000 . . .
H27 H 0.1500(5) 0.4079(2) 0.28017(16) 0.0261(10) Uiso 1.000000 R . .
F28 F 0.1978(6) 0.1339(2) 0.50964(15) 0.0898(13) Uani 1.000000 . . .
C29 C 0.7198(6) 0.6015(3) 0.2988(2) 0.0446(13) Uani 1.000000 . . .
H29 H 0.7857(6) 0.5640(3) 0.3190(2) 0.0535(15) Uiso 1.000000 R . .
C30 C 0.2395(5) 0.3363(2) 0.20091(16) 0.0211(8) Uani 1.000000 . . .
C31 C 0.0669(6) 0.1057(2) 0.40010(17) 0.0293(9) Uani 1.000000 . . .
H31 H 0.1175(6) 0.1260(2) 0.42506(17) 0.0351(11) Uiso 1.000000 R . .
C32 C 0.3006(5) 0.5490(2) 0.34074(16) 0.0239(8) Uani 1.000000 . . .
C33 C 0.3013(6) 0.4259(2) 0.13479(16) 0.0278(9) Uani 1.000000 . . .
C34 C 0.5707(6) 0.1762(2) 0.38395(17) 0.0315(10) Uani 1.000000 . . .
H34a H 0.584(4) 0.1352(3) 0.36416(18) 0.0473(15) Uiso 1.000000 GR . .
H34b H 0.661(3) 0.1698(8) 0.4077(8) 0.0473(15) Uiso 1.000000 GR . .
H34c H 0.4561(16) 0.1781(7) 0.4047(8) 0.0473(15) Uiso 1.000000 GR . .
C35 C 0.0867(5) 0.2141(2) 0.32820(16) 0.0210(8) Uani 1.000000 . . .
C36 C 0.5393(5) 0.3764(2) 0.32633(15) 0.0204(8) Uani 1.000000 . U .
C37 C 0.7510(5) 0.3037(2) 0.20182(16) 0.0232(8) Uani 1.000000 . . .
C38 C 0.4371(6) 0.0943(2) 0.21736(19) 0.0330(10) Uani 1.000000 . . .
H38a H 0.5646(6) 0.0859(2) 0.20970(19) 0.0396(12) Uiso 1.000000 R . .
H38b H 0.3891(6) 0.1040(2) 0.18309(19) 0.0396(12) Uiso 1.000000 R . .
C39 C -0.2738(5) -0.1293(2) 0.33452(19) 0.0312(10) Uani 1.000000 . . .
H39 H -0.3145(5) -0.1723(2) 0.35508(19) 0.0374(12) Uiso 1.000000 R . .
C40 C 0.9243(5) 0.1770(2) 0.11154(17) 0.0282(9) Uani 1.000000 . . .
C41 C 0.1812(5) 0.3092(2) 0.25691(15) 0.0202(8) Uani 1.000000 . . .
C42 C 0.3695(5) 0.0257(2) 0.2487(2) 0.0323(10) Uani 1.000000 . . .
C43 C -0.0661(5) 0.0361(2) 0.34835(15) 0.0206(8) Uani 1.000000 . . .
C44 C 0.0910(5) 0.6748(2) 0.24224(18) 0.0297(10) Uani 1.000000 . . .
H44 H 0.0773(5) 0.6775(2) 0.20596(18) 0.0357(11) Uiso 1.000000 R . .
N45 N 0.9696(4) 0.11514(19) 0.14282(14) 0.0268(8) Uani 1.000000 . . .
C46 C 0.9974(7) 0.1201(3) 0.0343(2) 0.0495(14) Uani 1.000000 . . .
H46 H 1.0084(7) 0.1219(3) -0.0030(2) 0.0594(17) Uiso 1.000000 R . .
F47 F 0.2016(8) 0.2476(2) 0.47065(15) 0.118(2) Uani 1.000000 . . .
C49 C 0.0396(5) 0.2659(2) 0.36137(16) 0.0229(8) Uani 1.000000 . . .
H49 H -0.0111(5) 0.2512(2) 0.39658(16) 0.0275(10) Uiso 1.000000 R . .
C50 C -0.1470(5) -0.0177(2) 0.32654(16) 0.0210(8) Uani 1.000000 . . .
F51 F 0.1098(6) 0.2245(2) 0.55734(14) 0.0870(13) Uani 1.000000 . . .
C52 C 0.0390(5) 0.7279(2) 0.3204(2) 0.0357(11) Uani 1.000000 . . .
H52 H -0.0090(5) 0.7664(2) 0.3391(2) 0.0428(13) Uiso 1.000000 R . .
C54 C 0.4638(5) 0.4443(2) 0.34578(16) 0.0231(8) Uani 1.000000 . . .
C55 C 0.3716(6) 0.0090(2) 0.3028(2) 0.0376(11) Uani 1.000000 . . .
H55 H 0.4102(6) 0.0428(2) 0.3212(2) 0.0451(13) Uiso 1.000000 R . .
C56 C 0.3562(6) 0.6181(2) 0.1142(2) 0.0383(11) Uani 1.000000 . . .
H56 H 0.3626(6) 0.6539(2) 0.1357(2) 0.0460(13) Uiso 1.000000 R . .
C57 C 0.3956(5) 0.1602(2) 0.24341(18) 0.0277(9) Uani 1.000000 . U .
H57a H 0.4643(5) 0.1996(2) 0.22387(18) 0.0332(11) Uiso 1.000000 R . .
H57b H 0.4261(5) 0.1493(2) 0.28003(18) 0.0332(11) Uiso 1.000000 R . .
C58 C 0.8574(5) 0.2400(2) 0.13774(16) 0.0256(9) Uani 1.000000 . . .
C59 C 0.5211(5) 0.3111(2) 0.36129(16) 0.0229(8) Uani 1.000000 . . .
H59 H 0.4620(5) 0.3121(2) 0.39587(16) 0.0274(10) Uiso 1.000000 R . .
C60 C 0.1954(5) 0.6126(2) 0.31746(17) 0.0233(8) Uani 1.000000 . . .
C61 C 0.9356(7) 0.1812(3) 0.05679(19) 0.0449(13) Uani 1.000000 . . .
H61 H 0.9013(7) 0.2253(3) 0.03534(19) 0.0539(15) Uiso 1.000000 R . .
C62 C 0.0138(6) 0.3928(2) 0.38123(18) 0.0320(9) Uani 1.000000 . U .
H62a H 0.052(3) 0.3732(7) 0.4158(4) 0.0480(13) Uiso 1.000000 GR . .
H62b H 0.069(3) 0.4374(6) 0.3667(6) 0.0480(13) Uiso 1.000000 GR . .
H62c H -0.1124(7) 0.4034(12) 0.3853(9) 0.0480(13) Uiso 1.000000 GR . .
C63 C 1.0427(6) 0.0568(3) 0.06630(19) 0.0405(11) Uani 1.000000 . . .
H63 H 1.0856(6) 0.0141(3) 0.05173(19) 0.0486(14) Uiso 1.000000 R . .
C64 C 0.5883(5) 0.2455(2) 0.34600(16) 0.0232(8) Uani 1.000000 . . .
C65 C -0.2841(5) -0.1153(2) 0.28090(19) 0.0303(10) Uani 1.000000 . . .
H65 H -0.3304(5) -0.1486(2) 0.26388(19) 0.0363(12) Uiso 1.000000 R . .
C66 C 0.4715(6) 0.4595(2) 0.39483(17) 0.0297(9) Uani 1.000000 . . .
H66 H 0.5348(6) 0.4297(2) 0.42051(17) 0.0357(11) Uiso 1.000000 R . .
C67 C 0.7133(6) 0.5990(3) 0.2454(2) 0.0418(13) Uani 1.000000 . . .
C68 C 0.3615(8) 0.6394(3) 0.0605(2) 0.0522(14) Uani 1.000000 . . .
H68 H 0.3727(8) 0.6886(3) 0.0452(2) 0.0626(17) Uiso 1.000000 R . .
C69 C 0.0647(5) 0.3381(2) 0.34444(17) 0.0258(8) Uani 1.000000 . U .
C70 C 0.3281(6) 0.5001(2) 0.10731(18) 0.0357(11) Uani 1.000000 . . .
C71 C 0.1262(5) 0.6671(2) 0.34599(19) 0.0309(10) Uani 1.000000 . . .
H71 H 0.1384(5) 0.6630(2) 0.38249(19) 0.0371(12) Uiso 1.000000 R . .
C72 C 0.2560(6) -0.0904(3) 0.2511(3) 0.0532(10) Uani 1.000000 . U .
H72 H 0.2152(6) -0.1244(3) 0.2334(3) 0.0639(12) Uiso 1.000000 R . .
C73 C 0.2619(6) -0.1047(3) 0.3045(3) 0.0548(10) Uani 1.000000 . U .
H73 H 0.2261(6) -0.1494(3) 0.3237(3) 0.0658(12) Uiso 1.000000 R . .
C74 C 0.3335(10) 0.5181(3) 0.0527(2) 0.0657(19) Uani 1.000000 . . .
H74 H 0.3255(10) 0.4817(3) 0.0318(2) 0.079(2) Uiso 1.000000 R . .
C75 C 0.0219(6) 0.7325(2) 0.2679(2) 0.0350(11) Uani 1.000000 . . .
H75 H -0.0361(6) 0.7743(2) 0.2496(2) 0.0420(13) Uiso 1.000000 R . .
C76 C 0.2620(6) 0.2990(2) 0.15885(16) 0.0281(9) Uani 1.000000 . . .
H76 H 0.2502(6) 0.2486(2) 0.16177(16) 0.0338(11) Uiso 1.000000 R . .
B77 B 0.2211(9) 0.2036(4) 0.5162(3) 0.0523(16) Uani 1.000000 . . .
C79 C 0.6328(7) 0.6569(3) 0.3224(3) 0.0551(12) Uani 1.000000 . U .
H79 H 0.6384(7) 0.6578(3) 0.3588(3) 0.0661(14) Uiso 1.000000 R . .
C80 C 0.3106(6) -0.0248(3) 0.2227(3) 0.0491(11) Uani 1.000000 . U .
H80 H 0.3075(6) -0.0146(3) 0.1855(3) 0.0589(13) Uiso 1.000000 R . .
C81 C 0.8139(7) 0.5425(3) 0.2158(2) 0.0471(11) Uani 1.000000 . U .
H81a H 0.9365(7) 0.5536(3) 0.2089(2) 0.0566(13) Uiso 1.000000 R . .
H81b H 0.7703(7) 0.5471(3) 0.1811(2) 0.0566(13) Uiso 1.000000 R . .
C84 C 0.3503(11) 0.5877(3) 0.0294(2) 0.075(2) Uani 1.000000 . . .
H84 H 0.3543(11) 0.6006(3) -0.0079(2) 0.089(3) Uiso 1.000000 R . .
C88 C 0.3184(6) -0.0562(3) 0.3307(3) 0.0517(11) Uani 1.000000 . U .
H88 H 0.3213(6) -0.0669(3) 0.3678(3) 0.0620(13) Uiso 1.000000 R . .
F89 F 0.3794(6) 0.2016(4) 0.5318(3) 0.138(2) Uani 1.000000 . . .
C90 C 0.7498(6) 0.3576(2) 0.15952(18) 0.0342(10) Uani 1.000000 . . .
H90 H 0.7101(6) 0.4069(2) 0.16170(18) 0.0410(12) Uiso 1.000000 R . .
C94 C 0.6146(7) 0.6563(3) 0.2169(3) 0.0566(12) Uani 1.000000 . U .
H94 H 0.6073(7) 0.6572(3) 0.1804(3) 0.0679(14) Uiso 1.000000 R . .
C97 C 0.5387(7) 0.7107(3) 0.2942(3) 0.0572(11) Uani 1.000000 . U .
H97 H 0.4784(7) 0.7489(3) 0.3113(3) 0.0687(13) Uiso 1.000000 R . .
F0aa F 0.2875(5) 0.78692(19) 0.14008(17) 0.0781(11) Uani 1.000000 D U .
O2 O 0.6603(6) -0.0162(3) 0.12675(18) 0.0748(13) Uani 1.000000 . U .
N3 N 0.6758(6) -0.0644(3) 0.0990(2) 0.0600(13) Uani 1.000000 . . .
O2aa O 0.7136(6) -0.0526(3) 0.05117(17) 0.0774(14) Uani 1.000000 . . .
C7 C 0.5198(10) 0.1100(4) 0.0296(3) 0.0214(12) Uani 0.500000 . U .
H H 0.571(6) 0.0866(14) 0.0614(8) 0.0321(17) Uiso 0.500000 GR U .
Ha H 0.4384(17) 0.0787(11) 0.021(2) 0.0321(17) Uiso 0.500000 GR U .
Hb H 0.612(5) 0.1178(5) -0.0001(14) 0.0321(17) Uiso 0.500000 GR U .
O8 O 0.3605(10) 0.1847(4) 0.0813(3) 0.0490(15) Uani 0.500000 . U .
N9 N 0.4280(9) 0.1794(3) 0.0388(3) 0.0269(11) Uani 0.500000 . U .
C10 C 0.6500(10) -0.1392(4) 0.1258(3) 0.087(2) Uani 1.000000 . U .
Hc H 0.693(7) -0.1468(11) 0.1604(10) 0.130(3) Uiso 1.000000 GR . .
Hd H 0.5262(13) -0.1463(11) 0.131(2) 0.130(3) Uiso 1.000000 GR . .
He H 0.714(6) -0.1740(4) 0.1042(11) 0.130(3) Uiso 1.000000 GR . .
B14 B 0.1652(7) 0.8291(3) 0.1140(2) 0.065(2) Uani 1.000000 D . .
O1 O 0.3847(9) 0.2202(3) 0.0004(3) 0.0446(14) Uani 0.500000 . U .
F1 F 0.0411(7) 0.8592(3) 0.1483(2) 0.1363(18) Uani 1.000000 D U .
F2 F 0.076(4) 0.8921(11) 0.0956(12) 0.134(2) Uani 0.196(8) D U 2
F5 F 0.1237(17) 0.7967(5) 0.0754(4) 0.205(6) Uani 0.804(8) D U 1
F10 F 0.0536(19) 0.7769(8) 0.1169(11) 0.074(6) Uani 0.196(8) D U 2
F12 F 0.2396(9) 0.8892(3) 0.0867(3) 0.130(2) Uani 0.804(8) D U .


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 N0aa 2.573(3) 1_455 ?
Ag1 N10 2.303(3) . ?
Ag1 N11 2.414(3) . ?
Ag1 N45 2.269(4) 1_455 ?
Ag2 N12 2.283(4) . ?
Ag2 N15 2.303(4) . ?
Ag2 N16 2.502(3) . ?
Ag2 N19 2.419(4) . ?
S3 C31 1.703(4) . ?
S3 C43 1.719(4) . ?
S4 C32 1.723(4) . ?
S4 C66 1.692(4) . ?
S5 C33 1.717(4) . ?
S5 C76 1.700(4) . ?
S6 C58 1.722(4) . ?
S6 C90 1.700(5) . ?
O0aa C21 1.391(4) . ?
O0aa C26 1.444(5) . ?
O1aa C23 1.385(5) . ?
O1aa C57 1.442(5) . ?
N0aa C37 1.379(5) . ?
N0aa C58 1.309(5) . ?
N10 C25 1.375(5) . ?
N10 C43 1.317(5) . ?
N11 C17 1.333(5) . ?
N11 C50 1.343(5) . ?
N12 C56 1.339(5) . ?
N12 C70 1.336(6) . ?
C13 C21 1.400(6) . ?
C13 C22 1.402(5) . ?
C13 C37 1.478(6) . ?
C14 H14 0.9500 . ?
C14 C94 1.390(9) . ?
C14 C97 1.332(9) . ?
N15 C32 1.305(5) . ?
N15 C54 1.374(5) . ?
N16 C30 1.387(5) . ?
N16 C33 1.311(5) . ?
C17 H17 0.9500 . ?
C17 C65 1.386(6) . ?
C18 H18 0.9500 . ?
C18 C39 1.380(6) . ?
C18 C50 1.393(5) . ?
N19 C44 1.331(5) . ?
N19 C60 1.347(5) . ?
C21 C36 1.393(5) . ?
C22 H22 0.9500 . ?
C22 C64 1.388(6) . ?
C23 C35 1.401(5) . ?
C23 C41 1.405(5) . ?
C24 H24 0.9500 . ?
C24 N45 1.329(6) . ?
C24 C63 1.383(7) . ?
C25 C31 1.371(6) . ?
C25 C35 1.479(5) . ?
C26 H26a 0.9900 . ?
C26 H26b 0.9900 . ?
C26 C81 1.486(7) . ?
C27 H27 0.9500 . ?
C27 C41 1.388(6) . ?
C27 C69 1.389(6) . ?
F28 B77 1.381(8) . ?
C29 H29 0.9500 . ?
C29 C67 1.398(8) . ?
C29 C79 1.362(8) . ?
C30 C41 1.478(5) . ?
C30 C76 1.369(6) . ?
C31 H31 0.9500 . ?
C32 C60 1.463(6) . ?
C33 C70 1.477(6) . ?
C34 H34a 0.9800 . ?
C34 H34b 0.9800 . ?
C34 H34c 0.9800 . ?
C34 C64 1.501(5) . ?
C35 C49 1.387(6) . ?
C36 C54 1.478(6) . ?
C36 C59 1.404(5) . ?
C37 C90 1.360(6) . ?
C38 H38a 0.9900 . ?
C38 H38b 0.9900 . ?
C38 C42 1.511(6) . ?
C38 C57 1.488(6) . ?
C39 H39 0.9500 . ?
C39 C65 1.378(7) . ?
C40 N45 1.342(5) . ?
C40 C58 1.469(6) . ?
C40 C61 1.395(6) . ?
C42 C55 1.381(7) . ?
C42 C80 1.398(7) . ?
C43 C50 1.472(5) . ?
C44 H44 0.9500 . ?
C44 C75 1.384(6) . ?
C46 H46 0.9500 . ?
C46 C61 1.382(7) . ?
C46 C63 1.371(7) . ?
F47 B77 1.336(7) . ?
C49 H49 0.9500 . ?
C49 C69 1.381(5) . ?
F51 B77 1.360(7) . ?
C52 H52 0.9500 . ?
C52 C71 1.379(6) . ?
C52 C75 1.367(7) . ?
C54 C66 1.355(6) . ?
C55 H55 0.9500 . ?
C55 C88 1.388(7) . ?
C56 H56 0.9500 . ?
C56 C68 1.377(7) . ?
C57 H57a 0.9900 . ?
C57 H57b 0.9900 . ?
C59 H59 0.9500 . ?
C59 C64 1.382(6) . ?
C60 C71 1.379(6) . ?
C61 H61 0.9500 . ?
C62 H62a 0.9800 . ?
C62 H62b 0.9800 . ?
C62 H62c 0.9800 . ?
C62 C69 1.498(6) . ?
C63 H63 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C81 1.499(7) . ?
C67 C94 1.414(8) . ?
C68 H68 0.9500 . ?
C68 C84 1.375(9) . ?
C70 C74 1.390(7) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C72 C73 1.367(9) . ?
C72 C80 1.403(8) . ?
C73 H73 0.9500 . ?
C73 C88 1.364(8) . ?
C74 H74 0.9500 . ?
C74 C84 1.358(8) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
B77 F89 1.348(8) . ?
C79 H79 0.9500 . ?
C79 C97 1.352(8) . ?
C80 H80 0.9500 . ?
C81 H81a 0.9900 . ?
C81 H81b 0.9900 . ?
C84 H84 0.9500 . ?
C88 H88 0.9500 . ?
C90 H90 0.9500 . ?
C94 H94 0.9500 . ?
C97 H97 0.9500 . ?
F0aa B14 1.352(5) . ?
O2 N3 1.230(7) . ?
N3 O2aa 1.219(6) . ?
N3 C10 1.481(9) . ?
C7 H 0.9800 . ?
C7 Ha 0.9800 . ?
C7 Hb 0.9800 . ?
C7 N9 1.456(10) . ?
O8 N9 1.165(9) . ?
N9 O1 1.212(9) . ?
C10 Hc 0.9800 . ?
C10 Hd 0.9800 . ?
C10 He 0.9800 . ?
B14 F1 1.362(5) . ?
B14 F2 1.350(6) . ?
B14 F5 1.342(5) . ?
B14 F10 1.369(6) . ?
B14 F12 1.369(5) . ?
F1 F2 1.40(3) . ?
F2 F12 1.26(3) . ?

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
N10 Ag1 N0aa 117.20(11) . 1_455 ?
N11 Ag1 N0aa 138.86(10) . 1_455 ?
N11 Ag1 N10 71.84(11) . . ?
N45 Ag1 N0aa 71.04(11) 1_455 1_455 ?
N45 Ag1 N10 167.03(11) 1_455 . ?
N45 Ag1 N11 109.16(12) 1_455 . ?
N15 Ag2 N12 165.01(12) . . ?
N16 Ag2 N12 71.86(11) . . ?
N16 Ag2 N15 119.80(11) . . ?
N19 Ag2 N12 105.69(12) . . ?
N19 Ag2 N15 71.91(12) . . ?
N19 Ag2 N16 140.26(11) . . ?
C43 S3 C31 89.9(2) . . ?
C66 S4 C32 89.6(2) . . ?
C76 S5 C33 89.4(2) . . ?
C90 S6 C58 89.1(2) . . ?
C26 O0aa C21 112.1(3) . . ?
C57 O1aa C23 111.8(3) . . ?
C37 N0aa Ag1 140.2(3) . 1_655 ?
C58 N0aa Ag1 106.6(2) . 1_655 ?
C58 N0aa C37 111.3(3) . . ?
C25 N10 Ag1 133.2(2) . . ?
C43 N10 Ag1 115.4(3) . . ?
C43 N10 C25 111.0(3) . . ?
C17 N11 Ag1 127.4(3) . . ?
C50 N11 Ag1 114.2(2) . . ?
C50 N11 C17 118.4(3) . . ?
C56 N12 Ag2 123.8(3) . . ?
C70 N12 Ag2 118.5(3) . . ?
C70 N12 C56 117.6(4) . . ?
C22 C13 C21 117.0(4) . . ?
C37 C13 C21 123.3(3) . . ?
C37 C13 C22 119.6(3) . . ?
C94 C14 H14 119.6(4) . . ?
C97 C14 H14 119.6(4) . . ?
C97 C14 C94 120.7(6) . . ?
C32 N15 Ag2 114.9(3) . . ?
C54 N15 Ag2 133.2(3) . . ?
C54 N15 C32 111.6(3) . . ?
C30 N16 Ag2 138.8(3) . . ?
C33 N16 Ag2 107.7(3) . . ?
C33 N16 C30 111.6(3) . . ?
H17 C17 N11 118.7(2) . . ?
C65 C17 N11 122.6(4) . . ?
C65 C17 H17 118.7(3) . . ?
C39 C18 H18 120.7(3) . . ?
C50 C18 H18 120.7(3) . . ?
C50 C18 C39 118.5(4) . . ?
C44 N19 Ag2 128.1(3) . . ?
C60 N19 Ag2 113.7(2) . . ?
C60 N19 C44 118.0(4) . . ?
C13 C21 O0aa 120.5(3) . . ?
C36 C21 O0aa 118.5(3) . . ?
C36 C21 C13 121.0(3) . . ?
H22 C22 C13 118.3(2) . . ?
C64 C22 C13 123.4(4) . . ?
C64 C22 H22 118.3(2) . . ?
C35 C23 O1aa 118.6(3) . . ?
C41 C23 O1aa 120.7(3) . . ?
C41 C23 C35 120.7(4) . . ?
N45 C24 H24 118.3(3) . . ?
C63 C24 H24 118.3(3) . . ?
C63 C24 N45 123.4(4) . . ?
C31 C25 N10 114.5(3) . . ?
C35 C25 N10 120.9(3) . . ?
C35 C25 C31 124.3(4) . . ?
H26a C26 O0aa 109.4(3) . . ?
H26b C26 O0aa 109.4(2) . . ?
H26b C26 H26a 108.0 . . ?
C81 C26 O0aa 111.1(4) . . ?
C81 C26 H26a 109.4(3) . . ?
C81 C26 H26b 109.4(3) . . ?
C41 C27 H27 118.4(2) . . ?
C69 C27 H27 118.4(2) . . ?
C69 C27 C41 123.2(4) . . ?
C67 C29 H29 119.5(3) . . ?
C79 C29 H29 119.5(4) . . ?
C79 C29 C67 120.9(5) . . ?
C41 C30 N16 118.9(3) . . ?
C76 C30 N16 112.9(3) . . ?
C76 C30 C41 127.9(3) . . ?
C25 C31 S3 110.4(3) . . ?
H31 C31 S3 124.81(15) . . ?
H31 C31 C25 124.8(2) . . ?
N15 C32 S4 113.6(3) . . ?
C60 C32 S4 122.8(3) . . ?
C60 C32 N15 123.6(4) . . ?
N16 C33 S5 114.5(3) . . ?
C70 C33 S5 121.7(3) . . ?
C70 C33 N16 123.8(4) . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
C64 C34 H34a 109.5 . . ?
C64 C34 H34b 109.5 . . ?
C64 C34 H34c 109.5 . . ?
C25 C35 C23 123.1(4) . . ?
C49 C35 C23 119.2(3) . . ?
C49 C35 C25 117.6(3) . . ?
C54 C36 C21 122.8(3) . . ?
C59 C36 C21 119.7(3) . . ?
C59 C36 C54 117.4(3) . . ?
C13 C37 N0aa 118.8(3) . . ?
C90 C37 N0aa 113.7(4) . . ?
C90 C37 C13 127.4(4) . . ?
H38b C38 H38a 107.5 . . ?
C42 C38 H38a 108.4(2) . . ?
C42 C38 H38b 108.4(3) . . ?
C57 C38 H38a 108.4(2) . . ?
C57 C38 H38b 108.4(3) . . ?
C57 C38 C42 115.4(4) . . ?
H39 C39 C18 120.3(3) . . ?
C65 C39 C18 119.3(4) . . ?
C65 C39 H39 120.3(2) . . ?
C58 C40 N45 116.9(4) . . ?
C61 C40 N45 121.8(4) . . ?
C61 C40 C58 121.3(4) . . ?
C27 C41 C23 117.2(3) . . ?
C30 C41 C23 123.2(4) . . ?
C30 C41 C27 119.5(3) . . ?
C55 C42 C38 121.9(4) . . ?
C80 C42 C38 119.9(5) . . ?
C80 C42 C55 118.1(5) . . ?
N10 C43 S3 114.2(3) . . ?
C50 C43 S3 123.5(3) . . ?
C50 C43 N10 122.3(3) . . ?
H44 C44 N19 118.6(3) . . ?
C75 C44 N19 122.9(4) . . ?
C75 C44 H44 118.6(3) . . ?
C24 N45 Ag1 122.0(3) . 1_655 ?
C40 N45 Ag1 119.8(3) . 1_655 ?
C40 N45 C24 118.2(4) . . ?
C61 C46 H46 120.4(3) . . ?
C63 C46 H46 120.4(3) . . ?
C63 C46 C61 119.3(5) . . ?
H49 C49 C35 119.2(2) . . ?
C69 C49 C35 121.6(4) . . ?
C69 C49 H49 119.2(2) . . ?
C18 C50 N11 122.3(4) . . ?
C43 C50 N11 115.9(3) . . ?
C43 C50 C18 121.8(4) . . ?
C71 C52 H52 120.2(3) . . ?
C75 C52 H52 120.2(3) . . ?
C75 C52 C71 119.7(4) . . ?
C36 C54 N15 120.9(4) . . ?
C66 C54 N15 114.0(4) . . ?
C66 C54 C36 125.0(4) . . ?
H55 C55 C42 119.3(3) . . ?
C88 C55 C42 121.3(5) . . ?
C88 C55 H55 119.3(4) . . ?
H56 C56 N12 118.3(3) . . ?
C68 C56 N12 123.4(5) . . ?
C68 C56 H56 118.3(3) . . ?
C38 C57 O1aa 109.4(3) . . ?
H57a C57 O1aa 109.79(19) . . ?
H57a C57 C38 109.8(2) . . ?
H57b C57 O1aa 109.8(2) . . ?
H57b C57 C38 109.8(3) . . ?
H57b C57 H57a 108.2 . . ?
N0aa C58 S6 114.4(3) . . ?
C40 C58 S6 121.4(3) . . ?
C40 C58 N0aa 124.2(4) . . ?
H59 C59 C36 119.6(2) . . ?
C64 C59 C36 120.8(4) . . ?
C64 C59 H59 119.6(2) . . ?
C32 C60 N19 115.8(3) . . ?
C71 C60 N19 122.3(4) . . ?
C71 C60 C32 121.8(4) . . ?
C46 C61 C40 118.9(5) . . ?
H61 C61 C40 120.6(3) . . ?
H61 C61 C46 120.6(3) . . ?
H62b C62 H62a 109.5 . . ?
H62c C62 H62a 109.5 . . ?
H62c C62 H62b 109.5 . . ?
C69 C62 H62a 109.5 . . ?
C69 C62 H62b 109.5 . . ?
C69 C62 H62c 109.5 . . ?
C46 C63 C24 118.4(5) . . ?
H63 C63 C24 120.8(3) . . ?
H63 C63 C46 120.8(3) . . ?
C34 C64 C22 121.5(4) . . ?
C59 C64 C22 118.0(3) . . ?
C59 C64 C34 120.4(4) . . ?
C39 C65 C17 118.8(4) . . ?
H65 C65 C17 120.6(3) . . ?
H65 C65 C39 120.6(2) . . ?
C54 C66 S4 111.1(3) . . ?
H66 C66 S4 124.45(15) . . ?
H66 C66 C54 124.5(2) . . ?
C81 C67 C29 124.1(5) . . ?
C94 C67 C29 117.4(5) . . ?
C94 C67 C81 118.4(5) . . ?
H68 C68 C56 120.8(3) . . ?
C84 C68 C56 118.3(5) . . ?
C84 C68 H68 120.8(3) . . ?
C49 C69 C27 117.9(4) . . ?
C62 C69 C27 121.6(4) . . ?
C62 C69 C49 120.5(4) . . ?
C33 C70 N12 116.4(4) . . ?
C74 C70 N12 121.7(4) . . ?
C74 C70 C33 121.8(5) . . ?
C60 C71 C52 118.5(4) . . ?
H71 C71 C52 120.7(3) . . ?
H71 C71 C60 120.7(3) . . ?
C73 C72 H72 120.3(3) . . ?
C80 C72 H72 120.3(4) . . ?
C80 C72 C73 119.4(6) . . ?
H73 C73 C72 119.4(3) . . ?
C88 C73 C72 121.2(5) . . ?
C88 C73 H73 119.4(4) . . ?
H74 C74 C70 120.1(3) . . ?
C84 C74 C70 119.8(6) . . ?
C84 C74 H74 120.1(4) . . ?
C52 C75 C44 118.5(4) . . ?
H75 C75 C44 120.8(3) . . ?
H75 C75 C52 120.8(3) . . ?
C30 C76 S5 111.7(3) . . ?
H76 C76 S5 124.17(15) . . ?
H76 C76 C30 124.2(2) . . ?
F47 B77 F28 108.4(6) . . ?
F51 B77 F28 110.6(6) . . ?
F51 B77 F47 112.5(6) . . ?
F89 B77 F28 107.2(6) . . ?
F89 B77 F47 113.8(6) . . ?
F89 B77 F51 104.3(6) . . ?
H79 C79 C29 119.9(4) . . ?
C97 C79 C29 120.2(6) . . ?
C97 C79 H79 119.9(4) . . ?
C72 C80 C42 120.4(6) . . ?
H80 C80 C42 119.8(3) . . ?
H80 C80 C72 119.8(4) . . ?
C67 C81 C26 116.9(5) . . ?
H81a C81 C26 108.1(3) . . ?
H81a C81 C67 108.1(2) . . ?
H81b C81 C26 108.1(3) . . ?
H81b C81 C67 108.1(3) . . ?
H81b C81 H81a 107.3 . . ?
C74 C84 C68 119.1(5) . . ?
H84 C84 C68 120.5(3) . . ?
H84 C84 C74 120.5(4) . . ?
C73 C88 C55 119.7(6) . . ?
H88 C88 C55 120.2(4) . . ?
H88 C88 C73 120.2(4) . . ?
C37 C90 S6 111.5(3) . . ?
H90 C90 S6 124.27(15) . . ?
H90 C90 C37 124.3(3) . . ?
C67 C94 C14 119.1(6) . . ?
H94 C94 C14 120.4(4) . . ?
H94 C94 C67 120.4(4) . . ?
C79 C97 C14 121.6(6) . . ?
H97 C97 C14 119.2(4) . . ?
H97 C97 C79 119.2(4) . . ?
O2aa N3 O2 122.5(6) . . ?
C10 N3 O2 117.6(6) . . ?
C10 N3 O2aa 119.9(6) . . ?
Ha C7 H 109.5 . . ?
Hb C7 H 109.5 . . ?
Hb C7 Ha 109.5 . . ?
N9 C7 H 109.5 . . ?
N9 C7 Ha 109.5 . . ?
N9 C7 Hb 109.5 . . ?
O8 N9 C7 118.2(7) . . ?
O1 N9 C7 116.8(7) . . ?
O1 N9 O8 121.5(7) . . ?
Hc C10 N3 109.5 . . ?
Hd C10 N3 109.5 . . ?
Hd C10 Hc 109.5 . . ?
He C10 N3 109.5 . . ?
He C10 Hc 109.5 . . ?
He C10 Hd 109.5 . . ?
F1 B14 F0aa 110.9(5) . . ?
F10 B14 F2 105.2(17) . . ?
F12 B14 F0aa 107.6(5) . . ?
F12 B14 F1 101.5(5) . . ?
F1 F2 B14 59.3(7) . . ?
F12 F2 B14 63.1(8) . . ?
F12 F2 F1 105.1(17) . . ?

_smtbx_masks_special_details     ?
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 -0.823 -0.503 0.500 466.5 182.5 ?
2 0.000 0.500 1.000 210.9 73.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
F0aa B14 1 1
F1 B14 1 1
F2 B14 1 1
F5 B14 1 1
F10 B14 1 1
F12 B14 1 1

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0050 1.3574 0.0101 0.0151

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
C7 0.0100
C10 0.0100
F10 0.0200
F10 0.0200

loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
C14 C79 0.0060 0.0784 -0.0055
C14 C94 0.0030 0.0730 -0.0040
C14 C97 0.0030 0.0917 -0.0001
C26 C81 0.0030 0.0365 -0.0040
C62 C69 0.0030 0.0203 0.0014
C72 C73 0.0030 0.0950 -0.0005
C72 C80 0.0030 0.0562 -0.0016
C72 C88 0.0060 0.0816 -0.0081
C73 C80 0.0060 0.0765 -0.0049
C73 C88 0.0030 0.0634 -0.0024
C79 C97 0.0030 0.0668 0.0025
C94 C97 0.0060 0.0816 0.0031
C7 O8 0.0060 0.0148 -0.0064
C7 N9 0.0030 0.0149 -0.0004
C7 O1 0.0060 0.0290 -0.0121
O8 N9 0.0030 0.0247 0.0060
O8 O1 0.0060 0.0446 -0.0012
N9 O1 0.0030 0.0412 -0.0063
F1 F2 0.0030 0.1121 0.0058
F1 F12 0.0060 0.0921 0.0050
F2 F12 0.0030 0.1124 -0.0018

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C14 C94 0.0030
C14 C97 0.0030
C26 C81 0.0030
C62 C69 0.0030
C72 C73 0.0030
C72 C80 0.0030
C73 C88 0.0030
C79 C97 0.0030
C7 H 0.0060
C7 Ha 0.0060
C7 Hb 0.0060
C7 N9 0.0030
O8 N9 0.0060
N9 O1 0.0060
F1 F2 0.0030
F2 F12 0.0030

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_Frankie_MOF_dry1W_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1507030'
_audit_update_record             
;
2016-09-27 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;
_audit_creation_date             2016-06-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_formula_moiety         '0.17(C864 H648 Ag36 N144 O36 S72), 5(B1 F4)'
_chemical_formula_sum            'C144 H108 Ag6 B5 F20 N24 O6 S12'
_chemical_formula_weight         3736.71
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ag -0.87744 1.09825 19.28080 16.68850 4.80450 1.04630 0.64460 7.47260 24.66050
99.81560 5.17899990082
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_H-M_alt        'R -3 c'
_space_group_name_Hall           '-R 3 2"c'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 x-y,-y,-z+1/2
5 -x,-x+y,-z+1/2
6 y,x,-z+1/2
7 -x,-y,-z
8 y,-x+y,-z
9 x-y,x,-z
10 -x+y,y,z-1/2
11 x,x-y,z-1/2
12 -y,-x,z-1/2
13 x+1/3,y+2/3,z+2/3
14 -y+1/3,x-y+2/3,z+2/3
15 -x+y+1/3,-x+2/3,z+2/3
16 x-y+1/3,-y+2/3,-z+7/6
17 -x+1/3,-x+y+2/3,-z+7/6
18 y+1/3,x+2/3,-z+7/6
19 -x+1/3,-y+2/3,-z+2/3
20 y+1/3,-x+y+2/3,-z+2/3
21 x-y+1/3,x+2/3,-z+2/3
22 -x+y+1/3,y+2/3,z+1/6
23 x+1/3,x-y+2/3,z+1/6
24 -y+1/3,-x+2/3,z+1/6
25 x+2/3,y+1/3,z+1/3
26 -y+2/3,x-y+1/3,z+1/3
27 -x+y+2/3,-x+1/3,z+1/3
28 x-y+2/3,-y+1/3,-z+5/6
29 -x+2/3,-x+y+1/3,-z+5/6
30 y+2/3,x+1/3,-z+5/6
31 -x+2/3,-y+1/3,-z+1/3
32 y+2/3,-x+y+1/3,-z+1/3
33 x-y+2/3,x+1/3,-z+1/3
34 -x+y+2/3,y+1/3,z-1/6
35 x+2/3,x-y+1/3,z-1/6
36 -y+2/3,-x+1/3,z-1/6

_symmetry_Int_Tables_number      167
_cell_length_a                   26.0470(11)
_cell_length_b                   26.0470(11)
_cell_length_c                   41.751(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     24530.9(19)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.79
_cell_measurement_theta_min      2.44
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.5175
_exptl_crystal_description       block
_exptl_crystal_F_000             11184.3315
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            41376
_diffrn_reflns_theta_full        30.5243
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         2.14
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9947
_diffrn_measured_fraction_theta_max 0.9947
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              32
_reflns_limit_h_min              0
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              59
_reflns_limit_l_min              -59
_reflns_number_gt                5226
_reflns_number_total             8300
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         2.3014
_refine_diff_density_min         -0.7602
_refine_diff_density_rms         0.1926
_refine_ls_d_res_high            0.6997
_refine_ls_d_res_low             9.5092
_refine_ls_goodness_of_fit_ref   1.0586
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    32
_refine_ls_number_parameters     350
_refine_ls_number_reflns         8300
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.0559
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0978P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1697
_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
 F3-F4 \\sim F3-F5 \\sim F3-F6 \\sim F4-F5 \\sim F4-F6 \\sim F5-F6
 with sigma of 0.005
 B1-F1 \\sim B2-F3 \\sim B2-F4 \\sim B2-F5 \\sim B2-F6
 with sigma of 0.005
3. Rigid bond restraints
 F1, F3, F4, F5, F6
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.06
 C20, C15
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.006
4. Uiso/Uaniso restraints and constraints
F1 \\sim F3 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma of 0.003 and sigma
for terminal atoms of 0.06
C20 \\sim C15: within 2A with sigma of 0.003 and sigma for terminal atoms of
0.006
Uanis(B2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim
Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
5. Others
 Fixed Sof: F3(0.5) F4(0.5) F5(0.5) F6(0.5) B2(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C12(H12), C14(H14), C18(H18),
 C21(H21), C22(H22), C23(H23), C24(H24)
6.b Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C16(H16a,H16b,H16c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ag1 Ag 0.839445(13) 0.656486(12) 0.379644(7) 0.03615(11) Uani 1.000000 1 . . .
F1 F 0.666666666667 0.333333333333 0.40669(15) 0.0834(15) Uani 1.000000 3 DS TU
P
F2 F 0.72298(12) 0.37259(13) 0.44925(9) 0.0881(10) Uani 1.000000 1 . . .
F3 F 0.6344(3) 0.76737(19) 0.38232(14) 0.098(2) Uani 0.500000 1 D U .
F4 F 0.6135(4) 0.8171(3) 0.34634(15) 0.145(4) Uani 0.500000 1 D U .
F5 F 0.6331(3) 0.8487(2) 0.39648(12) 0.096(2) Uani 0.500000 1 D U .
F6 F 0.7047(3) 0.8560(3) 0.3655(2) 0.140(3) Uani 0.500000 1 D U .
N1 N 0.42119(14) 0.49820(14) 0.28476(7) 0.0422(7) Uani 1.000000 1 . . .
N2 N 0.52355(14) 0.59059(14) 0.30931(7) 0.0386(7) Uani 1.000000 1 . . .
N3 N 0.74974(12) 0.56751(12) 0.36570(7) 0.0335(6) Uani 1.000000 1 . . .
N4 N 0.84894(12) 0.57531(12) 0.39511(6) 0.0326(6) Uani 1.000000 1 . . .
O1 O 0.58510(12) 0.55216(12) 0.35191(6) 0.0481(7) Uani 1.000000 1 . . .
S1 S 0.48366(7) 0.65946(6) 0.32306(3) 0.0717(4) Uani 1.000000 1 . . .
S2 S 0.68163(4) 0.45695(4) 0.37349(3) 0.0547(3) Uani 1.000000 1 . . .
B1 B 0.666666666667 0.333333333333 0.43907(18) 0.055(2) Uani 1.000000 3 DS T P
B2 B 0.6470(3) 0.8228(3) 0.37317(15) 0.060(3) Uani 0.500000 1 D U .
C1 C 0.37021(19) 0.4503(2) 0.27716(10) 0.0532(10) Uani 1.000000 1 . . .
H1 H 0.37117(19) 0.4175(2) 0.26786(10) 0.0638(13) Uiso 1.000000 1 R . .
C2 C 0.3154(2) 0.4461(2) 0.28226(11) 0.0684(13) Uani 1.000000 1 . . .
H2 H 0.2798(2) 0.4105(2) 0.27721(11) 0.0821(16) Uiso 1.000000 1 R . .
C3 C 0.3132(2) 0.4933(3) 0.29454(14) 0.0821(16) Uani 1.000000 1 . . .
H3 H 0.2763(2) 0.4916(3) 0.29782(14) 0.0985(19) Uiso 1.000000 1 R . .
C4 C 0.3659(2) 0.5439(3) 0.30215(12) 0.0749(15) Uani 1.000000 1 . . .
H4 H 0.3657(2) 0.5779(3) 0.31034(12) 0.0899(18) Uiso 1.000000 1 R . .
C5 C 0.41855(19) 0.5445(2) 0.29771(9) 0.0478(9) Uani 1.000000 1 . . .
C6 C 0.47497(18) 0.59399(18) 0.30864(9) 0.0447(9) Uani 1.000000 1 . . .
C7 C 0.5554(2) 0.6827(2) 0.33041(11) 0.0655(13) Uani 1.000000 1 . . .
H7 H 0.5823(2) 0.7201(2) 0.33957(11) 0.0786(15) Uiso 1.000000 1 R . .
C8 C 0.57035(19) 0.64125(19) 0.32157(9) 0.0461(9) Uani 1.000000 1 . . .
C9 C 0.62864(18) 0.64573(16) 0.32431(9) 0.0434(9) Uani 1.000000 1 . . .
C10 C 0.63386(17) 0.60079(16) 0.33903(8) 0.0406(8) Uani 1.000000 1 . . .
C11 C 0.68828(17) 0.60278(15) 0.33948(8) 0.0373(8) Uani 1.000000 1 . . .
C12 C 0.73723(17) 0.65127(16) 0.32505(8) 0.0437(9) Uani 1.000000 1 . . .
H12 H 0.77437(17) 0.65265(16) 0.32502(8) 0.0525(11) Uiso 1.000000 1 R . .
C13 C 0.73313(19) 0.69669(16) 0.31099(9) 0.0475(10) Uani 1.000000 1 . . .
C14 C 0.67837(19) 0.69330(17) 0.31114(10) 0.0505(10) Uani 1.000000 1 . . .
H14 H 0.67485(19) 0.72472(17) 0.30188(10) 0.0606(12) Uiso 1.000000 1 R . .
C15 C 0.7861(2) 0.7474(2) 0.29535(12) 0.0694(14) Uani 1.000000 1 . U .
H15a H 0.8222(2) 0.7544(11) 0.3065(6) 0.104(2) Uiso 1.000000 1 GR . .
H15b H 0.7881(9) 0.7377(7) 0.2729(3) 0.104(2) Uiso 1.000000 1 GR . .
H15c H 0.7827(8) 0.7831(4) 0.2965(8) 0.104(2) Uiso 1.000000 1 GR . .
C16 C 0.5642(2) 0.5647(3) 0.38079(12) 0.0766(15) Uani 1.000000 1 . . .
H16a H 0.5974(4) 0.5973(12) 0.3921(5) 0.115(2) Uiso 1.000000 1 GR . .
H16b H 0.5345(14) 0.5760(18) 0.37565(13) 0.115(2) Uiso 1.000000 1 GR . .
H16c H 0.5462(17) 0.5293(6) 0.3944(4) 0.115(2) Uiso 1.000000 1 GR . .
C17 C 0.69528(15) 0.55489(15) 0.35439(8) 0.0360(8) Uani 1.000000 1 . . .
C18 C 0.65375(17) 0.49677(16) 0.35677(10) 0.0471(9) Uani 1.000000 1 . . .
H18 H 0.61384(17) 0.48045(16) 0.34988(10) 0.0565(11) Uiso 1.000000 1 R . .
C19 C 0.74931(15) 0.52050(15) 0.37672(9) 0.0362(8) Uani 1.000000 1 . . .
C20 C 0.80234(15) 0.52181(15) 0.38985(8) 0.0359(8) Uani 1.000000 1 . U .
C21 C 0.80259(19) 0.46956(17) 0.39627(10) 0.0543(11) Uani 1.000000 1 . . .
H21 H 0.76806(19) 0.43207(17) 0.39302(10) 0.0652(13) Uiso 1.000000 1 R . .
C22 C 0.8546(2) 0.47364(19) 0.40755(11) 0.0607(12) Uani 1.000000 1 . . .
H22 H 0.8565(2) 0.43883(19) 0.41208(11) 0.0728(14) Uiso 1.000000 1 R . .
C23 C 0.90357(18) 0.52879(19) 0.41207(9) 0.0483(9) Uani 1.000000 1 . . .
H23 H 0.93998(18) 0.53275(19) 0.41928(9) 0.0579(11) Uiso 1.000000 1 R . .
C24 C 0.89868(16) 0.57827(16) 0.40592(9) 0.0394(8) Uani 1.000000 1 . . .
H24 H 0.93229(16) 0.61627(16) 0.40955(9) 0.0473(10) Uiso 1.000000 1 R . .


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 Ag1 3.1254(6) 28_565 ?
Ag1 N1 2.383(3) 20 ?
Ag1 N2 2.308(3) 20 ?
Ag1 N3 2.399(3) . ?
Ag1 N4 2.339(3) . ?
F1 B1 1.352(5) . ?
F2 B1 1.370(3) . ?
F3 B2 1.365(5) . ?
F4 B2 1.381(5) . ?
F5 B2 1.334(5) . ?
F6 B2 1.345(5) . ?
N1 C1 1.328(5) . ?
N1 C5 1.355(5) . ?
N2 C6 1.312(5) . ?
N2 C8 1.371(5) . ?
N3 C17 1.370(4) . ?
N3 C19 1.303(4) . ?
N4 C20 1.331(4) . ?
N4 C24 1.337(4) . ?
O1 C10 1.378(5) . ?
O1 C16 1.426(5) . ?
S1 C6 1.713(4) . ?
S1 C7 1.679(5) . ?
S2 C18 1.686(4) . ?
S2 C19 1.717(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.359(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(6) . ?
C5 C6 1.461(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(6) . ?
C8 C9 1.468(6) . ?
C9 C10 1.388(5) . ?
C9 C14 1.382(6) . ?
C10 C11 1.393(6) . ?
C11 C12 1.405(5) . ?
C11 C17 1.484(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(5) . ?
C13 C14 1.384(6) . ?
C13 C15 1.501(6) . ?
C14 H14 0.9500 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C17 C18 1.354(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.470(5) . ?
C20 C21 1.390(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(5) . ?
C24 H24 0.9500 . ?

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
N2 Ag1 N1 71.61(11) 20 20 ?
N3 Ag1 N1 115.07(10) . 20 ?
N3 Ag1 N2 141.97(10) . 20 ?
N4 Ag1 N1 161.67(10) . 20 ?
N4 Ag1 N2 114.42(11) . 20 ?
N4 Ag1 N3 71.69(9) . . ?
C1 N1 Ag1 126.7(3) . 21_545 ?
C5 N1 Ag1 114.9(3) . 21_545 ?
C5 N1 C1 117.4(4) . . ?
C6 N2 Ag1 115.7(3) . 21_545 ?
C8 N2 Ag1 132.7(2) . 21_545 ?
C8 N2 C6 111.5(3) . . ?
C17 N3 Ag1 135.0(2) . . ?
C19 N3 Ag1 111.6(2) . . ?
C19 N3 C17 112.0(3) . . ?
C20 N4 Ag1 116.6(2) . . ?
C24 N4 Ag1 125.3(2) . . ?
C24 N4 C20 117.8(3) . . ?
C16 O1 C10 113.7(3) . . ?
C7 S1 C6 89.6(2) . . ?
C19 S2 C18 89.41(18) . . ?
F2 B1 F1 108.1(3) . . ?
F2 B1 F1 108.1(3) 2_655 . ?
F2 B1 F1 108.1(3) 3_665 . ?
F2 B1 F2 110.8(3) 3_665 . ?
F2 B1 F2 110.8(3) 3_665 2_655 ?
F2 B1 F2 110.8(3) 2_655 . ?
F4 B2 F3 108.0(4) . . ?
F5 B2 F3 110.4(5) . . ?
F5 B2 F4 109.2(5) . . ?
F6 B2 F3 110.2(5) . . ?
F6 B2 F4 108.6(5) . . ?
F6 B2 F5 110.3(5) . . ?
H1 C1 N1 118.6(3) . . ?
C2 C1 N1 122.7(5) . . ?
C2 C1 H1 118.6(3) . . ?
H2 C2 C1 120.3(3) . . ?
C3 C2 C1 119.5(5) . . ?
C3 C2 H2 120.3(3) . . ?
H3 C3 C2 120.7(3) . . ?
C4 C3 C2 118.7(5) . . ?
C4 C3 H3 120.7(3) . . ?
H4 C4 C3 120.4(3) . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4 120.4(3) . . ?
C4 C5 N1 122.5(4) . . ?
C6 C5 N1 115.7(3) . . ?
C6 C5 C4 121.7(4) . . ?
S1 C6 N2 114.1(3) . . ?
C5 C6 N2 121.7(3) . . ?
C5 C6 S1 124.2(3) . . ?
H7 C7 S1 124.15(15) . . ?
C8 C7 S1 111.7(4) . . ?
C8 C7 H7 124.1(3) . . ?
C7 C8 N2 113.2(4) . . ?
C9 C8 N2 119.5(3) . . ?
C9 C8 C7 127.4(4) . . ?
C10 C9 C8 120.1(4) . . ?
C14 C9 C8 120.6(3) . . ?
C14 C9 C10 119.3(4) . . ?
C9 C10 O1 121.0(4) . . ?
C11 C10 O1 118.8(3) . . ?
C11 C10 C9 120.1(4) . . ?
C12 C11 C10 118.5(3) . . ?
C17 C11 C10 121.7(3) . . ?
C17 C11 C12 119.9(3) . . ?
H12 C12 C11 118.9(2) . . ?
C13 C12 C11 122.1(4) . . ?
C13 C12 H12 118.9(2) . . ?
C14 C13 C12 117.7(4) . . ?
C15 C13 C12 120.7(4) . . ?
C15 C13 C14 121.5(4) . . ?
C13 C14 C9 122.2(4) . . ?
H14 C14 C9 118.9(2) . . ?
H14 C14 C13 118.9(2) . . ?
H15a C15 C13 109.5 . . ?
H15b C15 C13 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C13 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16a C16 O1 109.5 . . ?
H16b C16 O1 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 O1 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C11 C17 N3 119.4(3) . . ?
C18 C17 N3 113.3(3) . . ?
C18 C17 C11 127.2(3) . . ?
C17 C18 S2 111.7(3) . . ?
H18 C18 S2 124.17(13) . . ?
H18 C18 C17 124.2(2) . . ?
S2 C19 N3 113.6(3) . . ?
C20 C19 N3 122.9(3) . . ?
C20 C19 S2 123.5(3) . . ?
C19 C20 N4 116.1(3) . . ?
C21 C20 N4 123.0(3) . . ?
C21 C20 C19 120.9(3) . . ?
H21 C21 C20 120.9(2) . . ?
C22 C21 C20 118.2(4) . . ?
C22 C21 H21 120.9(2) . . ?
H22 C22 C21 120.5(2) . . ?
C23 C22 C21 119.1(4) . . ?
C23 C22 H22 120.5(2) . . ?
H23 C23 C22 120.7(2) . . ?
C24 C23 C22 118.6(4) . . ?
C24 C23 H23 120.7(2) . . ?
C23 C24 N4 123.2(3) . . ?
H24 C24 N4 118.4(2) . . ?
H24 C24 C23 118.4(2) . . ?

_smtbx_masks_special_details     ?
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 0.000 24.0 0.0 ?
2 0.000 0.000 0.250 559.2 124.0 ?
3 0.000 0.000 0.500 24.0 0.0 ?
4 0.000 0.000 0.750 559.2 124.8 ?
5 0.333 0.667 0.417 559.2 124.8 ?
6 0.333 0.667 0.917 559.2 124.0 ?
7 0.333 0.667 0.167 24.0 0.0 ?
8 0.333 0.667 0.667 24.0 0.0 ?
9 0.667 0.333 0.083 559.2 124.8 ?
10 0.667 0.333 0.583 559.2 124.0 ?
11 0.667 0.333 0.333 24.0 0.0 ?
12 0.667 0.333 0.833 24.0 0.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
F3 F4 1 1
F3 F5 1 1
F3 F6 1 1
F4 F5 1 1
F4 F6 1 1
F5 F6 1 1
B1 F1 1 2
B2 F3 1 2
B2 F4 1 2
B2 F5 1 2
B2 F6 1 2

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0050 2.2145 0.0082 0.0166
2 0.0050 1.3554 0.0163 0.0258

loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
F3 0.0200
F4 0.0200
F5 0.0200
F6 0.0200
B2 0.0100

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_Sam_OHBi_ZnAg_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1507028'
_audit_update_record             
;
2016-09-27 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H34 Ag2 Cl8 N8 O10 S4'
_chemical_formula_weight         1510.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5797(2)
_cell_length_b                   10.6965(3)
_cell_length_c                   17.3538(5)
_cell_angle_alpha                103.5510(10)
_cell_angle_beta                 101.6760(10)
_cell_angle_gamma                90.4820(10)
_cell_volume                     1337.20(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6909
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      30.63

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_F_000             752
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.356
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31032
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.962
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8125
_reflns_number_gt                6239
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0715P)²+2.4383P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8125
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
O5 O 0.0038(5) 0.1979(4) 0.7220(3) 0.0548(11) Uani 1 1 d . . . . .
Ag1 Ag 0.33509(4) 0.33982(3) 0.78026(2) 0.02280(9) Uani 1 1 d . . . . .
S1 S 0.85289(14) 0.23286(8) 0.18943(6) 0.02427(19) Uani 1 1 d . . . . .
S2 S 0.65818(14) 0.45770(9) 0.73015(6) 0.0246(2) Uani 1 1 d . . . . .
Cl1 Cl -0.00798(12) 0.11375(9) 0.77371(6) 0.02425(18) Uani 1 1 d . . . . .
Cl2 Cl 0.3597(3) 0.21680(18) 0.16525(13) 0.0744(5) Uani 1 1 d . . . . .
Cl3 Cl 0.4606(3) -0.03430(17) 0.09128(11) 0.0696(5) Uani 1 1 d . . . . .
Cl4 Cl 0.1845(3) 0.0918(2) 0.00251(13) 0.0917(7) Uani 1 1 d . . . . .
N1 N 0.4639(4) 0.1865(3) 0.70656(19) 0.0190(6) Uani 1 1 d . . . . .
N2 N 0.6493(4) 0.3548(3) 0.58108(18) 0.0180(6) Uani 1 1 d . . . . .
N3 N 0.7845(4) 0.4665(3) 0.24365(18) 0.0201(6) Uani 1 1 d . . . . .
N4 N 0.7278(5) 0.5427(3) 0.10070(19) 0.0241(6) Uani 1 1 d . . . . .
O1 O 0.6958(4) 0.3202(2) 0.43299(16) 0.0224(5) Uani 1 1 d . . . . .
H1 H 0.6704 0.3024 0.4743 0.034 Uiso 1 1 calc R U . . .
O2 O -0.1670(5) 0.1369(4) 0.8059(2) 0.0510(10) Uani 1 1 d . . . . .
O3 O -0.0179(6) -0.0165(3) 0.7278(2) 0.0526(10) Uani 1 1 d . . . . .
O4 O 0.1504(5) 0.1361(4) 0.8382(2) 0.0439(8) Uani 1 1 d . . . . .
C1 C 0.4203(5) 0.0666(3) 0.7108(2) 0.0218(7) Uani 1 1 d . . . . .
H1A H 0.3525 0.0569 0.7497 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4689(5) -0.0432(3) 0.6616(2) 0.0233(7) Uani 1 1 d . . . . .
H2 H 0.4367 -0.1261 0.6672 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5650(5) -0.0299(3) 0.6042(2) 0.0235(7) Uani 1 1 d . . . . .
H3 H 0.5974 -0.1038 0.5685 0.028 Uiso 1 1 calc R U . . .
C4 C 0.6137(5) 0.0925(3) 0.5993(2) 0.0218(7) Uani 1 1 d . . . . .
H4 H 0.6821 0.1039 0.5610 0.026 Uiso 1 1 calc R U . . .
C5 C 0.5610(5) 0.1987(3) 0.6512(2) 0.0176(6) Uani 1 1 d . . . . .
C6 C 0.6172(5) 0.3284(3) 0.6473(2) 0.0178(6) Uani 1 1 d . . . . .
C7 C 0.7188(5) 0.5518(4) 0.6716(2) 0.0237(7) Uani 1 1 d . . . . .
H7 H 0.7562 0.6406 0.6907 0.028 Uiso 1 1 calc R U . . .
C8 C 0.7064(5) 0.4826(3) 0.5942(2) 0.0168(6) Uani 1 1 d . . . . .
C9 C 0.7510(4) 0.5303(3) 0.5265(2) 0.0154(6) Uani 1 1 d . . . . .
C10 C 0.7480(5) 0.4471(3) 0.4501(2) 0.0174(6) Uani 1 1 d . . . . .
C11 C 0.8025(5) 0.4949(3) 0.3894(2) 0.0170(6) Uani 1 1 d . . . . .
C12 C 0.8577(5) 0.6245(3) 0.4052(2) 0.0177(6) Uani 1 1 d . . . . .
H12 H 0.8956 0.6561 0.3640 0.021 Uiso 1 1 calc R U . . .
C13 C 0.8590(5) 0.7091(3) 0.4796(2) 0.0171(6) Uani 1 1 d . . . . .
C14 C 0.8039(5) 0.6610(3) 0.5390(2) 0.0176(6) Uani 1 1 d . . . . .
H14 H 0.8018 0.7181 0.5897 0.021 Uiso 1 1 calc R U . . .
C15 C 0.9225(6) 0.8490(3) 0.4944(2) 0.0252(8) Uani 1 1 d . . . . .
H15A H 0.8380 0.8910 0.4592 0.038 Uiso 1 1 calc R U . . .
H15B H 1.0428 0.8538 0.4823 0.038 Uiso 1 1 calc R U . . .
H15C H 0.9277 0.8926 0.5512 0.038 Uiso 1 1 calc R U . . .
C16 C 0.8079(5) 0.4105(3) 0.3093(2) 0.0177(6) Uani 1 1 d . . . . .
C17 C 0.8437(5) 0.2829(3) 0.2899(2) 0.0212(7) Uani 1 1 d . . . . .
H17 H 0.8611 0.2293 0.3271 0.025 Uiso 1 1 calc R U . . .
C18 C 0.8031(5) 0.3847(3) 0.1767(2) 0.0199(7) Uani 1 1 d . . . . .
C19 C 0.7803(5) 0.4228(3) 0.0994(2) 0.0229(7) Uani 1 1 d . . . . .
C20 C 0.8111(6) 0.3397(4) 0.0286(3) 0.0331(9) Uani 1 1 d . . . . .
H20 H 0.8453 0.2545 0.0287 0.040 Uiso 1 1 calc R U . . .
C21 C 0.7911(7) 0.3834(5) -0.0410(3) 0.0399(11) Uani 1 1 d . . . . .
H21 H 0.8116 0.3285 -0.0896 0.048 Uiso 1 1 calc R U . . .
C22 C 0.7412(7) 0.5072(5) -0.0397(3) 0.0365(10) Uani 1 1 d . . . . .
H22 H 0.7281 0.5394 -0.0870 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7101(6) 0.5844(4) 0.0328(2) 0.0312(9) Uani 1 1 d . . . . .
H23 H 0.6751 0.6697 0.0339 0.037 Uiso 1 1 calc R U . . .
C24 C 0.2854(9) 0.0658(7) 0.0995(4) 0.0611(16) Uani 1 1 d . . . . .
H24 H 0.1925 0.0248 0.1207 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O5 Cl1 1.426(4) . ?
Ag1 N1 2.197(3) . ?
Ag1 N4 2.295(3) 2_666 ?
Ag1 N3 2.360(3) 2_666 ?
S1 C17 1.715(4) . ?
S1 C18 1.724(4) . ?
S2 C7 1.708(4) . ?
S2 C6 1.720(3) . ?
Cl1 O3 1.426(3) . ?
Cl1 O2 1.428(3) . ?
Cl1 O4 1.441(4) . ?
Cl2 C24 1.758(7) . ?
Cl3 C24 1.720(7) . ?
Cl4 C24 1.787(7) . ?
N1 C1 1.343(4) . ?
N1 C5 1.352(4) . ?
N2 C6 1.313(5) . ?
N2 C8 1.383(4) . ?
N3 C18 1.314(4) . ?
N3 C16 1.388(5) . ?
N3 Ag1 2.360(3) 2_666 ?
N4 C23 1.337(5) . ?
N4 C19 1.343(5) . ?
N4 Ag1 2.295(3) 2_666 ?
O1 C10 1.357(4) . ?
O1 H1 0.8400 . ?
C1 C2 1.381(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.379(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.468(5) . ?
C7 C8 1.357(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.482(5) . ?
C9 C14 1.405(4) . ?
C9 C10 1.409(5) . ?
C10 C11 1.403(5) . ?
C11 C12 1.392(5) . ?
C11 C16 1.478(5) . ?
C12 C13 1.391(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(5) . ?
C13 C15 1.514(5) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.370(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.470(5) . ?
C19 C20 1.400(5) . ?
C20 C21 1.376(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.399(6) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24 1.0000 . ?

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
N1 Ag1 N4 154.37(12) . 2_666 ?
N1 Ag1 N3 132.06(11) . 2_666 ?
N4 Ag1 N3 72.21(11) 2_666 2_666 ?
C17 S1 C18 89.84(17) . . ?
C7 S2 C6 89.75(18) . . ?
O5 Cl1 O3 109.2(3) . . ?
O5 Cl1 O2 109.3(3) . . ?
O3 Cl1 O2 109.2(3) . . ?
O5 Cl1 O4 109.3(2) . . ?
O3 Cl1 O4 109.3(2) . . ?
O2 Cl1 O4 110.5(2) . . ?
C1 N1 C5 117.5(3) . . ?
C1 N1 Ag1 114.8(2) . . ?
C5 N1 Ag1 127.1(2) . . ?
C6 N2 C8 111.6(3) . . ?
C18 N3 C16 112.3(3) . . ?
C18 N3 Ag1 112.6(2) . 2_666 ?
C16 N3 Ag1 133.9(2) . 2_666 ?
C23 N4 C19 118.6(3) . . ?
C23 N4 Ag1 124.4(3) . 2_666 ?
C19 N4 Ag1 117.0(2) . 2_666 ?
C10 O1 H1 109.5 . . ?
N1 C1 C2 123.5(3) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 C6 118.9(3) . . ?
C4 C5 C6 119.0(3) . . ?
N2 C6 C5 123.0(3) . . ?
N2 C6 S2 113.8(3) . . ?
C5 C6 S2 123.2(3) . . ?
C8 C7 S2 110.9(3) . . ?
C8 C7 H7 124.6 . . ?
S2 C7 H7 124.6 . . ?
C7 C8 N2 114.0(3) . . ?
C7 C8 C9 126.6(3) . . ?
N2 C8 C9 119.4(3) . . ?
C14 C9 C10 118.7(3) . . ?
C14 C9 C8 119.5(3) . . ?
C10 C9 C8 121.7(3) . . ?
O1 C10 C11 118.1(3) . . ?
O1 C10 C9 122.1(3) . . ?
C11 C10 C9 119.7(3) . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 C16 118.8(3) . . ?
C10 C11 C16 121.7(3) . . ?
C13 C12 C11 121.9(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C14 C13 C12 118.1(3) . . ?
C14 C13 C15 121.9(3) . . ?
C12 C13 C15 120.0(3) . . ?
C13 C14 C9 122.0(3) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N3 113.3(3) . . ?
C17 C16 C11 129.1(3) . . ?
N3 C16 C11 117.5(3) . . ?
C16 C17 S1 110.9(3) . . ?
C16 C17 H17 124.5 . . ?
S1 C17 H17 124.5 . . ?
N3 C18 C19 121.5(3) . . ?
N3 C18 S1 113.6(3) . . ?
C19 C18 S1 124.8(3) . . ?
N4 C19 C20 121.8(4) . . ?
N4 C19 C18 115.8(3) . . ?
C20 C19 C18 122.4(4) . . ?
C21 C20 C19 119.0(4) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 119.5(4) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 118.5(4) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
N4 C23 C22 122.6(4) . . ?
N4 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
Cl3 C24 Cl2 111.5(4) . . ?
Cl3 C24 Cl4 110.3(4) . . ?
Cl2 C24 Cl4 107.8(4) . . ?
Cl3 C24 H24 109.0 . . ?
Cl2 C24 H24 109.0 . . ?
Cl4 C24 H24 109.0 . . ?

_refine_diff_density_max         1.735
_refine_diff_density_min         -2.228
_refine_diff_density_rms         0.148

