# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 
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data_hexane4
_database_code_depnum_ccdc_archive 'CCDC 1872462'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;
_audit_creation_date             2018-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C61 H40 Ag4 F3 N16 O11 S, 3(C F3 O3 S), 4(C3 H6 O), C3 H7'
_chemical_formula_sum            'C79 H71 Ag4 F12 N16 O24 S4'
_chemical_formula_weight         2416.23
_chemical_melting_point          ?
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'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5264(3)
_cell_length_b                   15.3015(4)
_cell_length_c                   25.0246(7)
_cell_angle_alpha                103.4320(10)
_cell_angle_beta                 93.0640(10)
_cell_angle_gamma                92.0220(10)
_cell_volume                     4653.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.180
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.650
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0569 before and 0.0438 after correction. The Ratio of minimum to maximum transmission is 0.8593. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2418
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            67838
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         1.370
_diffrn_ambient_temperature      99.98
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'standard sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15257
_reflns_number_total             23053
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX 3 (Bruker, 2016) '
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         4.424
_refine_diff_density_min         -2.444
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1398
_refine_ls_number_reflns         23053
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.025
_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)+(0.0564P)²+23.1448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1573
_refine_special_details          ?
_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
 S5-F13
 2.6 with sigma of 0.02
 F8-F10
 2.1 with sigma of 0.05
 F7-F11
 2 with sigma of 0.05
 F14-C63 \\sim F15-C63 \\sim F13-C63
 with sigma of 0.02
 S5-O19 \\sim S5-O21 \\sim S5-O20
 with sigma of 0.02
 C72-C71 \\sim C70-C71
 with sigma of 0.02
 C74-C73 \\sim C74-C75
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F7) \\sim Ueq, Uanis(F10) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(C73) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O19) = Uanis(O18)
Uanis(O16) = Uanis(F13)
Uanis(F7) = Uanis(F10)
4. Rigid body (RIGU) restrains
 S5, F13, F14, F15, O19, O20, O21, C63
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O15, C70, C71, C72
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O15, C73, C74, C75
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: F7(0.5) F8(0.5) F9(0.5) F10(0.5) F11(0.5) F12(0.5) O10(0.5)
 O11(0.5) O12(0.5) O13(0.5) C61(0.5) C62(0.5) S4(0.75) F16(0.75) F17(0.75)
 F18(0.75) O16(0.75) O17(0.75) O18(0.75) C64(0.75) S5(0.25) F13(0.25) F14(0.25)
 F15(0.25) O19(0.25) O20(0.25) O21(0.25) C63(0.25) C70(0.75) H70A(0.75)
 H70B(0.75) H70C(0.75) C71(0.75) C72(0.75) H72A(0.75) H72B(0.75) H72C(0.75)
 C73(0.25) H73A(0.25) H73B(0.25) H73C(0.25) C74(0.25) C75(0.25) H75A(0.25)
 H75B(0.25) H75C(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C82(H82A,H82B), C83(H83A,H83B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
 C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C49(H49), C52(H52), C53(H53), C55(H55), C56(H56), C58(H58),
 C59(H59), C60(H60)
6.c Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C75(H75A,H75B,
 H75C), C79(H79A,H79B,H79C), C81(H81A,H81B,H81C), C76(H76A,H76B,H76C), C78(H78A,
 H78B,H78C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C84(H84A,H84B,H84C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.12307(3) 0.53486(2) -0.02411(2) 0.02929(10) Uani 1 1 d . . . . .
Ag2 Ag 0.35343(4) 0.66776(3) 0.25521(2) 0.04170(12) Uani 1 1 d . . . . .
Ag3 Ag 0.75151(3) 0.93046(3) 0.46184(2) 0.02826(10) Uani 1 1 d . . . . .
Ag4 Ag 1.11241(4) 0.60607(3) 0.30458(2) 0.04605(13) Uani 1 1 d . . . . .
S1 S 1.31071(14) 0.64411(11) 0.41834(6) 0.0451(4) Uani 1 1 d . . . . .
F7 F 1.315(7) 0.485(8) 0.429(10) 0.146(8) Uani 0.5 1 d D U P A 2
F8 F 1.4605(10) 0.5382(10) 0.4106(5) 0.125(5) Uani 0.5 1 d D . P B 1
F9 F 1.4029(10) 0.5775(9) 0.4915(4) 0.095(4) Uani 0.5 1 d . . P B 1
F10 F 1.323(7) 0.476(8) 0.432(10) 0.146(8) Uani 0.5 1 d D U P B 1
F11 F 1.1716(13) 0.5387(10) 0.4415(4) 0.138(6) Uani 0.5 1 d D . P A 2
F12 F 1.2969(15) 0.5788(9) 0.5050(4) 0.127(6) Uani 0.5 1 d . . P A 2
O1 O -0.3385(3) 1.1090(2) -0.12530(17) 0.0404(9) Uani 1 1 d . . . . .
O2 O -0.1893(3) 1.1248(2) -0.07577(17) 0.0437(10) Uani 1 1 d . . . . .
O3 O 0.4306(3) -0.0638(2) 0.02542(16) 0.0393(9) Uani 1 1 d . . . . .
O4 O 0.5776(3) -0.0521(3) 0.07671(18) 0.0462(10) Uani 1 1 d . . . . .
O5 O -0.0072(4) 1.2616(4) 0.3591(2) 0.0591(13) Uani 1 1 d . . . . .
O6 O 0.0145(4) 1.3392(3) 0.4434(3) 0.0711(15) Uani 1 1 d . . . . .
O7 O 1.5077(4) 0.7560(4) 0.6779(2) 0.0589(13) Uani 1 1 d . . . . .
O8 O 1.5270(4) 0.8983(4) 0.71429(19) 0.0572(12) Uani 1 1 d . . . . .
O9 O 1.2825(4) 0.6077(3) 0.35996(17) 0.0485(10) Uani 1 1 d . . . . .
O10 O 1.2110(9) 0.6527(11) 0.4497(5) 0.081(4) Uani 0.5 1 d . . P C 1
O11 O 1.2597(8) 0.7184(8) 0.4476(4) 0.061(3) Uani 0.5 1 d . . P C 2
O12 O 1.3760(11) 0.7197(8) 0.4300(4) 0.079(4) Uani 0.5 1 d . . P C 1
O13 O 1.4308(7) 0.6541(7) 0.4315(4) 0.054(2) Uani 0.5 1 d . . P C 2
N1 N -0.1113(3) 0.5481(3) -0.27179(15) 0.0266(9) Uani 1 1 d . . . . .
N2 N -0.0605(3) 0.4303(3) -0.20844(16) 0.0257(8) Uani 1 1 d . . . . .
N3 N 0.0516(3) 0.4917(2) -0.10679(15) 0.0234(8) Uani 1 1 d . . . . .
N4 N -0.2533(4) 1.0812(3) -0.11177(18) 0.0320(10) Uani 1 1 d . . . . .
N5 N 0.3482(3) 0.5114(3) 0.22204(16) 0.0259(8) Uani 1 1 d . . . . .
N6 N 0.2996(3) 0.6352(3) 0.16270(16) 0.0262(9) Uani 1 1 d . . . . .
N7 N 0.1973(3) 0.5787(3) 0.05812(16) 0.0257(9) Uani 1 1 d . . . . .
N8 N 0.4950(4) -0.0211(3) 0.06184(19) 0.0343(10) Uani 1 1 d . . . . .
N9 N 0.6067(3) 1.0079(3) 0.45175(16) 0.0247(8) Uani 1 1 d . . . . .
N10 N 0.6094(3) 0.8259(3) 0.40862(17) 0.0307(9) Uani 1 1 d . . . . .
N11 N 0.4718(4) 0.7430(3) 0.31909(17) 0.0320(10) Uani 1 1 d . . . . .
N12 N 0.0442(4) 1.2843(4) 0.4033(3) 0.0490(13) Uani 1 1 d . . . . .
N13 N 0.9061(3) 0.9211(3) 0.50922(16) 0.0237(8) Uani 1 1 d . . . . .
N14 N 0.8708(3) 0.8384(3) 0.39976(16) 0.0285(9) Uani 1 1 d . . . . .
N15 N 1.0015(4) 0.7057(3) 0.34795(18) 0.0371(11) Uani 1 1 d . . . . .
N16 N 1.4771(4) 0.8323(4) 0.6855(2) 0.0433(12) Uani 1 1 d . . . . .
C1 C -0.1553(4) 0.6025(4) -0.3006(2) 0.0331(12) Uani 1 1 d . . . . .
H1 H -0.1719 0.5799 -0.3390 0.040 Uiso 1 1 calc R . . . .
C2 C -0.1778(4) 0.6905(3) -0.27693(19) 0.0284(10) Uani 1 1 d . . . . .
H2 H -0.2101 0.7266 -0.2988 0.034 Uiso 1 1 calc R . . . .
C3 C -0.1529(4) 0.7262(3) -0.22091(18) 0.0218(9) Uani 1 1 d . . . . .
C4 C -0.1062(4) 0.6694(3) -0.19109(18) 0.0214(9) Uani 1 1 d . . . . .
H4 H -0.0876 0.6906 -0.1528 0.026 Uiso 1 1 calc R . . . .
C5 C -0.0871(4) 0.5819(3) -0.21764(18) 0.0206(9) Uani 1 1 d . . . . .
C6 C -0.1771(4) 0.8192(3) -0.19320(18) 0.0222(9) Uani 1 1 d . . . . .
C7 C -0.2626(4) 0.8614(3) -0.2135(2) 0.0259(10) Uani 1 1 d . . . . .
H7 H -0.3037 0.8305 -0.2458 0.031 Uiso 1 1 calc R . . . .
C8 C -0.2882(4) 0.9472(3) -0.1873(2) 0.0279(10) Uani 1 1 d . . . . .
H8 H -0.3466 0.9756 -0.2008 0.034 Uiso 1 1 calc R . . . .
C9 C -0.2256(4) 0.9904(3) -0.1406(2) 0.0268(10) Uani 1 1 d . . . . .
C10 C -0.1394(4) 0.9519(3) -0.1197(2) 0.0280(10) Uani 1 1 d . . . . .
H10 H -0.0975 0.9839 -0.0879 0.034 Uiso 1 1 calc R . . . .
C11 C -0.1159(4) 0.8656(3) -0.14620(19) 0.0255(10) Uani 1 1 d . . . . .
H11 H -0.0575 0.8376 -0.1324 0.031 Uiso 1 1 calc R . . . .
C12 C -0.0424(4) 0.5186(3) -0.18641(18) 0.0212(9) Uani 1 1 d . . . . .
C13 C 0.0149(4) 0.5490(3) -0.13564(18) 0.0219(9) Uani 1 1 d . . . . .
H13 H 0.0282 0.6119 -0.1213 0.026 Uiso 1 1 calc R . . . .
C14 C -0.0203(4) 0.3734(3) -0.1805(2) 0.0291(11) Uani 1 1 d . . . . .
H14 H -0.0299 0.3106 -0.1960 0.035 Uiso 1 1 calc R . . . .
C15 C 0.0346(4) 0.4024(3) -0.12994(19) 0.0271(10) Uani 1 1 d . . . . .
H15 H 0.0609 0.3596 -0.1111 0.032 Uiso 1 1 calc R . . . .
C16 C 0.3325(4) 0.4818(3) 0.16697(19) 0.0227(9) Uani 1 1 d . . . . .
C17 C 0.3564(4) 0.3961(3) 0.13961(19) 0.0231(9) Uani 1 1 d . . . . .
H17 H 0.3432 0.3774 0.1008 0.028 Uiso 1 1 calc R . . . .
C18 C 0.4000(4) 0.3368(3) 0.16883(19) 0.0233(9) Uani 1 1 d . . . . .
C19 C 0.4166(4) 0.3689(3) 0.2257(2) 0.0282(10) Uani 1 1 d . . . . .
H19 H 0.4462 0.3315 0.2475 0.034 Uiso 1 1 calc R . . . .
C20 C 0.3898(4) 0.4552(3) 0.2501(2) 0.0302(11) Uani 1 1 d . . . . .
H20 H 0.4016 0.4755 0.2889 0.036 Uiso 1 1 calc R . . . .
C21 C 0.4256(4) 0.2446(3) 0.14056(19) 0.0243(10) Uani 1 1 d . . . . .
C22 C 0.3642(4) 0.1978(3) 0.0935(2) 0.0263(10) Uani 1 1 d . . . . .
H22 H 0.3065 0.2260 0.0792 0.032 Uiso 1 1 calc R . . . .
C23 C 0.3869(4) 0.1112(3) 0.0676(2) 0.0287(10) Uani 1 1 d . . . . .
H23 H 0.3453 0.0793 0.0357 0.034 Uiso 1 1 calc R . . . .
C24 C 0.4718(4) 0.0717(3) 0.0893(2) 0.0301(11) Uani 1 1 d . . . . .
C25 C 0.5336(4) 0.1156(3) 0.1357(2) 0.0314(11) Uani 1 1 d . . . . .
H25 H 0.5908 0.0866 0.1498 0.038 Uiso 1 1 calc R . . . .
C26 C 0.5109(4) 0.2025(3) 0.1613(2) 0.0290(11) Uani 1 1 d . . . . .
H26 H 0.5532 0.2338 0.1931 0.035 Uiso 1 1 calc R . . . .
C27 C 0.2892(4) 0.5470(3) 0.13722(18) 0.0220(9) Uani 1 1 d . . . . .
C28 C 0.2375(4) 0.5194(3) 0.08464(18) 0.0221(9) Uani 1 1 d . . . . .
H28 H 0.2307 0.4570 0.0673 0.027 Uiso 1 1 calc R . . . .
C29 C 0.2602(4) 0.6936(3) 0.1357(2) 0.0305(11) Uani 1 1 d . . . . .
H29 H 0.2672 0.7561 0.1527 0.037 Uiso 1 1 calc R . . . .
C30 C 0.2095(4) 0.6663(3) 0.0835(2) 0.0276(10) Uani 1 1 d . . . . .
H30 H 0.1830 0.7101 0.0655 0.033 Uiso 1 1 calc R . . . .
C31 C 0.6001(4) 1.0952(3) 0.47759(19) 0.0281(10) Uani 1 1 d . . . . .
H31 H 0.6578 1.1238 0.5024 0.034 Uiso 1 1 calc R . . . .
C32 C 0.5123(4) 1.1449(3) 0.4694(2) 0.0328(11) Uani 1 1 d . . . . .
H32 H 0.5110 1.2064 0.4881 0.039 Uiso 1 1 calc R . . . .
C33 C 0.4269(4) 1.1041(3) 0.4339(2) 0.0282(10) Uani 1 1 d . . . . .
C34 C 0.4327(4) 1.0132(3) 0.40838(19) 0.0249(10) Uani 1 1 d . . . . .
H34 H 0.3745 0.9826 0.3847 0.030 Uiso 1 1 calc R . . . .
C35 C 0.5231(4) 0.9675(3) 0.41741(18) 0.0237(9) Uani 1 1 d . . . . .
C36 C 0.3308(4) 1.1541(3) 0.4244(2) 0.0294(11) Uani 1 1 d . . . . .
C37 C 0.3010(5) 1.2267(4) 0.4655(2) 0.0356(12) Uani 1 1 d . . . . .
H37 H 0.3452 1.2466 0.4984 0.043 Uiso 1 1 calc R . . . .
C38 C 0.2077(5) 1.2698(4) 0.4584(3) 0.0409(14) Uani 1 1 d . . . . .
H38 H 0.1872 1.3186 0.4864 0.049 Uiso 1 1 calc R . . . .
C39 C 0.1456(4) 1.2405(4) 0.4104(3) 0.0381(13) Uani 1 1 d . . . . .
C40 C 0.1729(4) 1.1700(4) 0.3684(2) 0.0372(12) Uani 1 1 d . . . . .
H40 H 0.1285 1.1517 0.3353 0.045 Uiso 1 1 calc R . . . .
C41 C 0.2660(4) 1.1268(4) 0.3755(2) 0.0308(11) Uani 1 1 d . . . . .
H41 H 0.2861 1.0785 0.3471 0.037 Uiso 1 1 calc R . . . .
C42 C 0.5324(4) 0.8716(3) 0.38943(19) 0.0258(10) Uani 1 1 d . . . . .
C43 C 0.4653(4) 0.8297(3) 0.34422(19) 0.0287(10) Uani 1 1 d . . . . .
H43 H 0.4128 0.8638 0.3306 0.034 Uiso 1 1 calc R . . . .
C44 C 0.5478(4) 0.6978(3) 0.3384(2) 0.0332(12) Uani 1 1 d . . . . .
H44 H 0.5551 0.6360 0.3217 0.040 Uiso 1 1 calc R . . . .
C45 C 0.6166(4) 0.7408(3) 0.3831(2) 0.0280(11) Uani 1 1 d . . . . .
H45 H 0.6710 0.7074 0.3958 0.034 Uiso 1 1 calc R . . . .
C46 C 0.9271(4) 0.9664(3) 0.56190(19) 0.0247(10) Uani 1 1 d . . . . .
H46 H 0.8775 1.0085 0.5783 0.030 Uiso 1 1 calc R . . . .
C47 C 1.0169(4) 0.9548(3) 0.59328(19) 0.0283(10) Uani 1 1 d . . . . .
H47 H 1.0283 0.9887 0.6302 0.034 Uiso 1 1 calc R . . . .
C48 C 1.0906(4) 0.8934(3) 0.57059(19) 0.0260(10) Uani 1 1 d . . . . .
C49 C 1.0706(4) 0.8473(3) 0.51519(19) 0.0253(10) Uani 1 1 d . . . . .
H49 H 1.1199 0.8059 0.4977 0.030 Uiso 1 1 calc R . . . .
C50 C 0.9784(4) 0.8625(3) 0.48614(19) 0.0252(10) Uani 1 1 d . . . . .
C51 C 1.1883(4) 0.8760(3) 0.60183(19) 0.0264(10) Uani 1 1 d . . . . .
C52 C 1.2409(4) 0.9459(4) 0.64203(19) 0.0300(11) Uani 1 1 d . . . . .
H52 H 1.2115 1.0035 0.6506 0.036 Uiso 1 1 calc R . . . .
C53 C 1.3359(4) 0.9313(4) 0.6695(2) 0.0340(12) Uani 1 1 d . . . . .
H53 H 1.3722 0.9786 0.6964 0.041 Uiso 1 1 calc R . . . .
C54 C 1.3753(4) 0.8478(4) 0.6568(2) 0.0335(12) Uani 1 1 d . . . . .
C55 C 1.3244(4) 0.7758(4) 0.6183(2) 0.0338(12) Uani 1 1 d . . . . .
H55 H 1.3531 0.7179 0.6112 0.041 Uiso 1 1 calc R . . . .
C56 C 1.2308(4) 0.7912(4) 0.5906(2) 0.0311(11) Uani 1 1 d . . . . .
H56 H 1.1952 0.7434 0.5637 0.037 Uiso 1 1 calc R . . . .
C57 C 0.9557(4) 0.8148(3) 0.42717(19) 0.0259(10) Uani 1 1 d . . . . .
C58 C 1.0204(5) 0.7493(4) 0.4009(2) 0.0375(13) Uani 1 1 d . . . . .
H58 H 1.0807 0.7345 0.4211 0.045 Uiso 1 1 calc R . . . .
C59 C 0.9152(4) 0.7280(3) 0.3212(2) 0.0306(11) Uani 1 1 d . . . . .
H59 H 0.8977 0.6975 0.2840 0.037 Uiso 1 1 calc R . . . .
C60 C 0.8512(4) 0.7948(3) 0.3468(2) 0.0287(10) Uani 1 1 d . . . . .
H60 H 0.7915 0.8103 0.3265 0.034 Uiso 1 1 calc R . . . .
C61 C 1.3783(13) 0.5579(11) 0.4384(5) 0.056(4) Uani 0.5 1 d . . P B 1
C62 C 1.278(2) 0.5575(13) 0.4510(7) 0.090(7) Uani 0.5 1 d . . P A 2
S3 S -0.08257(11) 0.70158(8) -0.00767(5) 0.0292(3) Uani 1 1 d . . . . .
F1 F -0.0487(3) 0.8758(2) 0.01010(16) 0.0515(9) Uani 1 1 d . . . . .
F2 F -0.0593(3) 0.8270(2) 0.08363(13) 0.0529(9) Uani 1 1 d . . . . .
F3 F -0.2023(3) 0.8349(2) 0.03381(15) 0.0520(9) Uani 1 1 d . . . . .
O26 O -0.1344(3) 0.6999(2) -0.06061(13) 0.0286(7) Uani 1 1 d . . . . .
O27 O -0.1366(4) 0.6460(3) 0.02275(16) 0.0503(11) Uani 1 1 d . . . . .
O28 O 0.0319(3) 0.6951(3) -0.00704(17) 0.0476(11) Uani 1 1 d . . . . .
C66 C -0.0991(5) 0.8163(4) 0.0324(2) 0.0363(13) Uani 1 1 d . . . . .
S4 S 0.71459(16) 0.55629(14) 0.22883(9) 0.0410(4) Uani 0.75 1 d . . P D 1
F16 F 0.5554(4) 0.5528(4) 0.1553(2) 0.0696(17) Uani 0.75 1 d . . P D 1
F17 F 0.6427(7) 0.4349(5) 0.1400(3) 0.102(3) Uani 0.75 1 d . . P D 1
F18 F 0.7105(4) 0.5553(6) 0.1233(2) 0.081(2) Uani 0.75 1 d . . P D 1
O16 O 0.6431(10) 0.5166(6) 0.2593(5) 0.067(2) Uani 0.75 1 d . . P D 1
O17 O 0.8208(7) 0.5261(5) 0.2270(4) 0.059(2) Uani 0.75 1 d . . P D 1
O18 O 0.7046(5) 0.6558(6) 0.2439(3) 0.0532(17) Uani 0.75 1 d . . P D 1
C64 C 0.6549(7) 0.5222(7) 0.1582(4) 0.059(3) Uani 0.75 1 d . . P D 1
S2 S 0.19365(12) 0.86090(9) 0.28345(6) 0.0373(3) Uani 1 1 d . . . . .
F4 F 0.0842(3) 0.8711(2) 0.19288(15) 0.0542(9) Uani 1 1 d . . . . .
F5 F -0.0093(3) 0.8753(3) 0.26293(19) 0.0654(12) Uani 1 1 d . . . . .
F6 F 0.0873(3) 0.9912(2) 0.25761(17) 0.0557(10) Uani 1 1 d . . . . .
O22 O 0.1794(3) 0.7647(2) 0.26556(16) 0.0413(9) Uani 1 1 d . . . . .
O23 O 0.1791(5) 0.8972(3) 0.34032(19) 0.0750(17) Uani 1 1 d . . . . .
O24 O 0.2850(4) 0.8970(4) 0.2634(3) 0.0776(18) Uani 1 1 d . . . . .
C65 C 0.0826(5) 0.9011(4) 0.2466(3) 0.0405(13) Uani 1 1 d . . . . .
S5 S 0.6654(6) 0.6013(6) 0.2037(3) 0.0616(16) Uani 0.25 1 d D U P E 2
F13 F 0.657(3) 0.4888(17) 0.2639(12) 0.067(2) Uani 0.25 1 d D U P E 2
F14 F 0.810(2) 0.4924(19) 0.2166(13) 0.076(5) Uani 0.25 1 d D U P E 2
F15 F 0.6680(18) 0.4247(15) 0.1734(10) 0.084(4) Uani 0.25 1 d D U P E 2
O19 O 0.7407(16) 0.6517(19) 0.2352(11) 0.0532(17) Uani 0.25 1 d D U P E 2
O20 O 0.5584(13) 0.5994(15) 0.1951(9) 0.069(4) Uani 0.25 1 d D U P E 2
O21 O 0.7170(16) 0.6083(15) 0.1583(8) 0.066(3) Uani 0.25 1 d D U P E 2
C63 C 0.7025(18) 0.495(2) 0.2164(9) 0.068(3) Uani 0.25 1 d D U P E 2
O15 O 0.8127(4) 0.6220(3) 0.4167(2) 0.0631(13) Uani 1 1 d . U . . .
C70 C 0.7054(13) 0.4907(10) 0.3898(7) 0.117(5) Uani 0.75 1 d D U P F 1
H70A H 0.7111 0.4451 0.4114 0.176 Uiso 0.75 1 calc GR . P F 1
H70B H 0.6873 0.4613 0.3511 0.176 Uiso 0.75 1 calc GR . P F 1
H70C H 0.6493 0.5315 0.4037 0.176 Uiso 0.75 1 calc GR . P F 1
C71 C 0.8100(10) 0.5431(7) 0.3948(5) 0.072(3) Uani 0.75 1 d D U P F 1
C72 C 0.9037(14) 0.4975(9) 0.3682(7) 0.105(4) Uani 0.75 1 d D U P F 1
H72A H 0.9002 0.4988 0.3292 0.157 Uiso 0.75 1 calc GR . P F 1
H72B H 0.9021 0.4349 0.3715 0.157 Uiso 0.75 1 calc GR . P F 1
H72C H 0.9701 0.5288 0.3864 0.157 Uiso 0.75 1 calc GR . P F 1
C73 C 0.820(4) 0.468(3) 0.367(2) 0.116(17) Uani 0.25 1 d D U P F 2
H73A H 0.7460 0.4510 0.3733 0.175 Uiso 0.25 1 calc GR . P F 2
H73B H 0.8663 0.4193 0.3704 0.175 Uiso 0.25 1 calc GR . P F 2
H73C H 0.8229 0.4806 0.3308 0.175 Uiso 0.25 1 calc GR . P F 2
C74 C 0.858(3) 0.554(2) 0.4119(15) 0.067(7) Uani 0.25 1 d D U P F 2
C75 C 0.974(3) 0.541(2) 0.4326(14) 0.067(6) Uani 0.25 1 d D U P F 2
H75A H 1.0208 0.5348 0.4020 0.101 Uiso 0.25 1 calc GR . P F 2
H75B H 0.9751 0.4874 0.4473 0.101 Uiso 0.25 1 calc GR . P F 2
H75C H 0.9989 0.5940 0.4617 0.101 Uiso 0.25 1 calc GR . P F 2
O29 O 1.3294(4) 1.1319(3) 0.7338(2) 0.0626(13) Uani 1 1 d . . . . .
C79 C 1.2603(6) 1.1768(7) 0.8214(4) 0.081(3) Uani 1 1 d . . . . .
H79A H 1.1910 1.1586 0.8010 0.122 Uiso 1 1 calc GR . . . .
H79B H 1.2612 1.2408 0.8398 0.122 Uiso 1 1 calc GR . . . .
H79C H 1.2715 1.1413 0.8489 0.122 Uiso 1 1 calc GR . . . .
C80 C 1.3471(6) 1.1613(5) 0.7825(3) 0.0509(16) Uani 1 1 d . . . . .
C81 C 1.4605(6) 1.1868(7) 0.8078(3) 0.071(2) Uani 1 1 d . . . . .
H81A H 1.5119 1.1560 0.7826 0.106 Uiso 1 1 calc GR . . . .
H81B H 1.4687 1.1688 0.8429 0.106 Uiso 1 1 calc GR . . . .
H81C H 1.4739 1.2520 0.8143 0.106 Uiso 1 1 calc GR . . . .
O14 O 1.2950(4) 0.8356(5) 0.7666(2) 0.0779(18) Uani 1 1 d . . . . .
C76 C 1.1147(6) 0.8695(6) 0.7646(3) 0.069(2) Uani 1 1 d . . . . .
H76A H 1.1446 0.9316 0.7750 0.103 Uiso 1 1 calc GR . . . .
H76B H 1.0669 0.8593 0.7926 0.103 Uiso 1 1 calc GR . . . .
H76C H 1.0742 0.8593 0.7290 0.103 Uiso 1 1 calc GR . . . .
C77 C 1.2024(5) 0.8068(5) 0.7607(2) 0.0496(16) Uani 1 1 d . . . . .
C78 C 1.1739(7) 0.7086(6) 0.7506(3) 0.074(2) Uani 1 1 d . . . . .
H78A H 1.2386 0.6747 0.7436 0.111 Uiso 1 1 calc GR . . . .
H78B H 1.1226 0.6907 0.7185 0.111 Uiso 1 1 calc GR . . . .
H78C H 1.1416 0.6960 0.7830 0.111 Uiso 1 1 calc GR . . . .
O25 O 0.1127(3) 0.7677(3) -0.11604(19) 0.0496(11) Uani 1 1 d . . . . .
C67 C 0.2645(5) 0.7563(4) -0.0572(3) 0.0463(15) Uani 1 1 d . . . . .
H67A H 0.2490 0.6914 -0.0704 0.069 Uiso 1 1 calc GR . . . .
H67B H 0.2641 0.7729 -0.0170 0.069 Uiso 1 1 calc GR . . . .
H67C H 0.3350 0.7721 -0.0684 0.069 Uiso 1 1 calc GR . . . .
C68 C 0.1806(5) 0.8061(4) -0.0816(2) 0.0383(13) Uani 1 1 d . . . . .
C69 C 0.1847(5) 0.9063(4) -0.0602(3) 0.0491(16) Uani 1 1 d . . . . .
H69A H 0.1298 0.9322 -0.0805 0.074 Uiso 1 1 calc GR . . . .
H69B H 0.2555 0.9314 -0.0653 0.074 Uiso 1 1 calc GR . . . .
H69C H 0.1715 0.9209 -0.0210 0.074 Uiso 1 1 calc GR . . . .
C82 C 0.4722(6) 0.4554(4) 0.0019(3) 0.0531(16) Uani 1 1 d . . . . .
H82A H 0.4690 0.4546 0.0412 0.064 Uiso 1 1 calc R . . . .
H82B H 0.3976 0.4530 -0.0139 0.064 Uiso 1 1 calc R . . . .
C83 C 0.5259(7) 0.3718(5) -0.0274(3) 0.064(2) Uani 1 1 d . . . . .
H83A H 0.5297 0.3725 -0.0667 0.077 Uiso 1 1 calc R . . . .
H83B H 0.6001 0.3733 -0.0114 0.077 Uiso 1 1 calc R . . . .
C84 C 0.4690(8) 0.2871(5) -0.0234(4) 0.081(3) Uani 1 1 d . . . . .
H84A H 0.5012 0.2358 -0.0470 0.121 Uiso 1 1 calc GR . . . .
H84B H 0.3934 0.2881 -0.0354 0.121 Uiso 1 1 calc GR . . . .
H84C H 0.4747 0.2814 0.0148 0.121 Uiso 1 1 calc GR . . . .


_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
Ag1 N3 2.155(4) . ?
Ag1 N7 2.159(4) . ?
Ag2 N5 2.341(4) . ?
Ag2 N6 2.310(4) . ?
Ag2 N11 2.203(4) . ?
Ag3 N9 2.237(4) . ?
Ag3 N10 2.461(4) . ?
Ag3 N13 2.243(4) . ?
Ag3 N14 2.452(4) . ?
Ag4 O9 2.475(4) . ?
Ag4 N1 2.310(4) 2_665 ?
Ag4 N2 2.389(4) 2_665 ?
Ag4 N15 2.230(4) . ?
S1 O9 1.457(4) . ?
S1 O10 1.504(11) . ?
S1 O11 1.398(9) . ?
S1 O12 1.357(10) . ?
S1 O13 1.517(9) . ?
S1 C61 1.746(13) . ?
S1 C62 1.758(17) . ?
F7 C62 1.23(13) . ?
F8 C61 1.279(18) . ?
F9 C61 1.310(15) . ?
F10 C61 1.38(10) . ?
F11 C62 1.35(3) . ?
F12 C62 1.322(18) . ?
O1 N4 1.223(6) . ?
O2 N4 1.227(6) . ?
O3 N8 1.231(6) . ?
O4 N8 1.228(6) . ?
O5 N12 1.220(7) . ?
O6 N12 1.233(7) . ?
O7 N16 1.217(7) . ?
O8 N16 1.225(7) . ?
N1 Ag4 2.310(4) 2_665 ?
N1 C1 1.337(6) . ?
N1 C5 1.347(6) . ?
N2 Ag4 2.389(4) 2_665 ?
N2 C12 1.343(6) . ?
N2 C14 1.333(6) . ?
N3 C13 1.338(6) . ?
N3 C15 1.359(6) . ?
N4 C9 1.471(6) . ?
N5 C16 1.348(6) . ?
N5 C20 1.334(6) . ?
N6 C27 1.351(6) . ?
N6 C29 1.334(6) . ?
N7 C28 1.340(6) . ?
N7 C30 1.342(6) . ?
N8 C24 1.473(6) . ?
N9 C31 1.349(6) . ?
N9 C35 1.352(6) . ?
N10 C42 1.343(6) . ?
N10 C45 1.318(6) . ?
N11 C43 1.337(6) . ?
N11 C44 1.331(7) . ?
N12 C39 1.478(7) . ?
N13 C46 1.346(6) . ?
N13 C50 1.352(6) . ?
N14 C57 1.340(6) . ?
N14 C60 1.343(6) . ?
N15 C58 1.343(6) . ?
N15 C59 1.337(7) . ?
N16 C54 1.483(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.384(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(6) . ?
C3 C4 1.394(6) . ?
C3 C6 1.481(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(6) . ?
C5 C12 1.485(6) . ?
C6 C7 1.401(6) . ?
C6 C11 1.398(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(7) . ?
C9 C10 1.385(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.377(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(6) . ?
C16 C27 1.477(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.399(6) . ?
C18 C19 1.394(7) . ?
C18 C21 1.478(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.402(7) . ?
C21 C26 1.404(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(7) . ?
C24 C25 1.381(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.400(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.387(7) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.392(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(7) . ?
C33 C34 1.395(7) . ?
C33 C36 1.486(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.387(7) . ?
C35 C42 1.483(6) . ?
C36 C37 1.404(7) . ?
C36 C41 1.402(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.384(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.370(9) . ?
C39 C40 1.387(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.387(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.394(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.377(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(7) . ?
C48 C49 1.407(6) . ?
C48 C51 1.483(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(6) . ?
C50 C57 1.494(6) . ?
C51 C52 1.403(7) . ?
C51 C56 1.394(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.361(8) . ?
C54 C55 1.393(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.385(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.378(7) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.380(7) . ?
C60 H60 0.9500 . ?
S3 O26 1.438(3) . ?
S3 O27 1.441(4) . ?
S3 O28 1.440(4) . ?
S3 C66 1.833(5) . ?
F1 C66 1.332(7) . ?
F2 C66 1.321(6) . ?
F3 C66 1.333(6) . ?
S4 O16 1.414(10) . ?
S4 O17 1.423(8) . ?
S4 O18 1.492(9) . ?
S4 C64 1.833(10) . ?
F16 C64 1.351(10) . ?
F17 C64 1.309(12) . ?
F18 C64 1.322(12) . ?
S2 O22 1.437(4) . ?
S2 O23 1.427(5) . ?
S2 O24 1.419(5) . ?
S2 C65 1.831(6) . ?
F4 C65 1.318(7) . ?
F5 C65 1.319(7) . ?
F6 C65 1.340(7) . ?
S5 O19 1.301(18) . ?
S5 O20 1.345(16) . ?
S5 O21 1.362(17) . ?
S5 C63 1.79(4) . ?
F13 C63 1.37(2) . ?
F14 C63 1.35(2) . ?
F15 C63 1.38(2) . ?
O15 C71 1.204(11) . ?
O15 C74 1.18(3) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70 C71 1.495(15) . ?
C71 C72 1.494(14) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C74 1.55(3) . ?
C74 C75 1.55(3) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O29 C80 1.202(8) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C80 1.487(11) . ?
C80 C81 1.524(10) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O14 C77 1.216(8) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C77 1.477(10) . ?
C77 C78 1.490(11) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
O25 C68 1.210(7) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 C68 1.503(8) . ?
C68 C69 1.501(8) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C82 C82 1.535(13) 2_665 ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.519(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.484(11) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?

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
N3 Ag1 N7 178.97(16) . . ?
N6 Ag2 N5 71.89(13) . . ?
N11 Ag2 N5 123.81(15) . . ?
N11 Ag2 N6 145.15(16) . . ?
N9 Ag3 N10 71.34(14) . . ?
N9 Ag3 N13 148.29(14) . . ?
N9 Ag3 N14 135.74(14) . . ?
N13 Ag3 N10 137.18(14) . . ?
N13 Ag3 N14 71.32(13) . . ?
N14 Ag3 N10 84.26(14) . . ?
N1 Ag4 O9 91.89(14) 2_665 . ?
N1 Ag4 N2 71.11(13) 2_665 2_665 ?
N2 Ag4 O9 134.95(14) 2_665 . ?
N15 Ag4 O9 111.80(15) . . ?
N15 Ag4 N1 136.82(17) . 2_665 ?
N15 Ag4 N2 108.57(15) . 2_665 ?
O9 S1 O10 109.7(6) . . ?
O9 S1 O13 112.6(4) . . ?
O9 S1 C61 103.7(5) . . ?
O9 S1 C62 105.7(6) . . ?
O10 S1 C61 104.9(7) . . ?
O11 S1 O9 120.5(5) . . ?
O11 S1 O13 111.1(6) . . ?
O11 S1 C62 104.3(10) . . ?
O12 S1 O9 114.8(5) . . ?
O12 S1 O10 113.9(9) . . ?
O12 S1 C61 108.8(9) . . ?
O13 S1 C62 100.0(10) . . ?
S1 O9 Ag4 131.1(3) . . ?
C1 N1 Ag4 122.8(3) . 2_665 ?
C1 N1 C5 117.7(4) . . ?
C5 N1 Ag4 117.9(3) . 2_665 ?
C12 N2 Ag4 114.2(3) . 2_665 ?
C14 N2 Ag4 125.4(3) . 2_665 ?
C14 N2 C12 117.5(4) . . ?
C13 N3 Ag1 123.0(3) . . ?
C13 N3 C15 117.2(4) . . ?
C15 N3 Ag1 119.6(3) . . ?
O1 N4 O2 123.7(4) . . ?
O1 N4 C9 118.1(4) . . ?
O2 N4 C9 118.2(4) . . ?
C16 N5 Ag2 115.4(3) . . ?
C20 N5 Ag2 123.8(3) . . ?
C20 N5 C16 117.6(4) . . ?
C27 N6 Ag2 115.9(3) . . ?
C29 N6 Ag2 125.3(3) . . ?
C29 N6 C27 117.5(4) . . ?
C28 N7 Ag1 120.9(3) . . ?
C28 N7 C30 117.6(4) . . ?
C30 N7 Ag1 121.5(3) . . ?
O3 N8 C24 118.4(4) . . ?
O4 N8 O3 123.4(4) . . ?
O4 N8 C24 118.1(5) . . ?
C31 N9 Ag3 122.4(3) . . ?
C31 N9 C35 118.0(4) . . ?
C35 N9 Ag3 119.5(3) . . ?
C42 N10 Ag3 110.4(3) . . ?
C45 N10 Ag3 128.1(3) . . ?
C45 N10 C42 117.2(4) . . ?
C43 N11 Ag2 123.9(3) . . ?
C44 N11 Ag2 118.4(3) . . ?
C44 N11 C43 117.3(4) . . ?
O5 N12 O6 123.8(5) . . ?
O5 N12 C39 118.4(6) . . ?
O6 N12 C39 117.7(6) . . ?
C46 N13 Ag3 122.6(3) . . ?
C46 N13 C50 117.7(4) . . ?
C50 N13 Ag3 119.5(3) . . ?
C57 N14 Ag3 112.0(3) . . ?
C57 N14 C60 117.4(4) . . ?
C60 N14 Ag3 128.8(3) . . ?
C58 N15 Ag4 122.2(4) . . ?
C59 N15 Ag4 121.0(3) . . ?
C59 N15 C58 116.7(4) . . ?
O7 N16 O8 124.0(5) . . ?
O7 N16 C54 118.7(5) . . ?
O8 N16 C54 117.3(5) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.7(4) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.1(4) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C6 122.3(4) . . ?
C4 C3 C2 117.0(4) . . ?
C4 C3 C6 120.6(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 123.0(4) . . ?
N1 C5 C12 116.3(4) . . ?
C4 C5 C12 120.7(4) . . ?
C7 C6 C3 120.3(4) . . ?
C11 C6 C3 120.5(4) . . ?
C11 C6 C7 119.2(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.1(4) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 121.1 . . ?
C7 C8 C9 117.7(4) . . ?
C9 C8 H8 121.1 . . ?
C8 C9 N4 118.2(4) . . ?
C10 C9 N4 118.7(4) . . ?
C10 C9 C8 123.1(4) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.2(5) . . ?
C11 C10 H10 120.9 . . ?
C6 C11 H11 119.7 . . ?
C10 C11 C6 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
N2 C12 C5 117.4(4) . . ?
N2 C12 C13 120.8(4) . . ?
C13 C12 C5 121.8(4) . . ?
N3 C13 C12 121.5(4) . . ?
N3 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
N2 C14 H14 118.8 . . ?
N2 C14 C15 122.3(4) . . ?
C15 C14 H14 118.8 . . ?
N3 C15 C14 120.6(4) . . ?
N3 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
N5 C16 C17 122.3(4) . . ?
N5 C16 C27 116.0(4) . . ?
C17 C16 C27 121.7(4) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(4) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C21 121.3(4) . . ?
C19 C18 C17 116.5(4) . . ?
C19 C18 C21 122.2(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
N5 C20 C19 123.4(4) . . ?
N5 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
C22 C21 C18 120.6(4) . . ?
C22 C21 C26 119.3(4) . . ?
C26 C21 C18 120.1(4) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.4(5) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 N8 118.3(5) . . ?
C25 C24 N8 119.3(4) . . ?
C25 C24 C23 122.5(5) . . ?
C24 C25 H25 120.6 . . ?
C24 C25 C26 118.9(5) . . ?
C26 C25 H25 120.6 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.2(5) . . ?
C25 C26 H26 119.9 . . ?
N6 C27 C16 117.8(4) . . ?
N6 C27 C28 120.3(4) . . ?
C28 C27 C16 121.9(4) . . ?
N7 C28 C27 121.6(4) . . ?
N7 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
N6 C29 H29 118.9 . . ?
N6 C29 C30 122.1(4) . . ?
C30 C29 H29 118.9 . . ?
N7 C30 C29 120.9(4) . . ?
N7 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
N9 C31 H31 118.6 . . ?
N9 C31 C32 122.7(5) . . ?
C32 C31 H31 118.6 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(5) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 117.6(5) . . ?
C32 C33 C36 121.6(5) . . ?
C34 C33 C36 120.9(5) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(4) . . ?
C35 C34 H34 119.9 . . ?
N9 C35 C34 121.9(4) . . ?
N9 C35 C42 116.9(4) . . ?
C34 C35 C42 121.2(4) . . ?
C37 C36 C33 120.3(5) . . ?
C41 C36 C33 120.5(5) . . ?
C41 C36 C37 119.1(5) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.7(5) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.7 . . ?
C39 C38 C37 118.6(5) . . ?
C39 C38 H38 120.7 . . ?
C38 C39 N12 118.9(5) . . ?
C38 C39 C40 122.6(5) . . ?
C40 C39 N12 118.4(6) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.7(5) . . ?
C41 C40 H40 120.6 . . ?
C36 C41 H41 119.9 . . ?
C40 C41 C36 120.2(5) . . ?
C40 C41 H41 119.9 . . ?
N10 C42 C35 118.1(4) . . ?
N10 C42 C43 120.2(4) . . ?
C43 C42 C35 121.7(4) . . ?
N11 C43 C42 122.3(5) . . ?
N11 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
N11 C44 H44 119.9 . . ?
N11 C44 C45 120.1(4) . . ?
C45 C44 H44 119.9 . . ?
N10 C45 C44 122.8(5) . . ?
N10 C45 H45 118.6 . . ?
C44 C45 H45 118.6 . . ?
N13 C46 H46 118.3 . . ?
N13 C46 C47 123.4(4) . . ?
C47 C46 H46 118.3 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.6(4) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C49 117.4(4) . . ?
C47 C48 C51 123.0(4) . . ?
C49 C48 C51 119.6(4) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.7(4) . . ?
C50 C49 H49 120.1 . . ?
N13 C50 C49 122.2(4) . . ?
N13 C50 C57 117.1(4) . . ?
C49 C50 C57 120.7(4) . . ?
C52 C51 C48 120.1(4) . . ?
C56 C51 C48 120.6(4) . . ?
C56 C51 C52 119.2(5) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.5(5) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.8 . . ?
C54 C53 C52 118.4(5) . . ?
C54 C53 H53 120.8 . . ?
C53 C54 N16 118.6(5) . . ?
C53 C54 C55 123.1(5) . . ?
C55 C54 N16 118.3(5) . . ?
C54 C55 H55 121.0 . . ?
C56 C55 C54 118.0(5) . . ?
C56 C55 H55 121.0 . . ?
C51 C56 H56 119.7 . . ?
C55 C56 C51 120.7(5) . . ?
C55 C56 H56 119.7 . . ?
N14 C57 C50 118.0(4) . . ?
N14 C57 C58 120.4(4) . . ?
C58 C57 C50 121.6(4) . . ?
N15 C58 C57 122.6(5) . . ?
N15 C58 H58 118.7 . . ?
C57 C58 H58 118.7 . . ?
N15 C59 H59 119.5 . . ?
N15 C59 C60 121.1(4) . . ?
C60 C59 H59 119.5 . . ?
N14 C60 C59 121.8(5) . . ?
N14 C60 H60 119.1 . . ?
C59 C60 H60 119.1 . . ?
F8 C61 S1 111.1(12) . . ?
F8 C61 F9 111.9(13) . . ?
F8 C61 F10 104(5) . . ?
F9 C61 S1 111.6(10) . . ?
F9 C61 F10 101(10) . . ?
F10 C61 S1 117(6) . . ?
F7 C62 S1 113(7) . . ?
F7 C62 F11 102(6) . . ?
F7 C62 F12 112(10) . . ?
F11 C62 S1 107.2(16) . . ?
F12 C62 S1 114.5(12) . . ?
F12 C62 F11 106.3(19) . . ?
O26 S3 O27 114.1(2) . . ?
O26 S3 O28 115.1(2) . . ?
O26 S3 C66 103.9(2) . . ?
O27 S3 C66 103.6(3) . . ?
O28 S3 O27 114.8(3) . . ?
O28 S3 C66 103.3(2) . . ?
F1 C66 S3 110.4(4) . . ?
F1 C66 F3 108.1(4) . . ?
F2 C66 S3 111.0(4) . . ?
F2 C66 F1 108.2(5) . . ?
F2 C66 F3 108.2(5) . . ?
F3 C66 S3 111.0(4) . . ?
O16 S4 O17 116.9(6) . . ?
O16 S4 O18 108.6(4) . . ?
O16 S4 C64 103.5(6) . . ?
O17 S4 O18 116.0(4) . . ?
O17 S4 C64 106.3(5) . . ?
O18 S4 C64 103.8(5) . . ?
F16 C64 S4 110.5(6) . . ?
F17 C64 S4 113.1(8) . . ?
F17 C64 F16 105.1(8) . . ?
F17 C64 F18 108.9(8) . . ?
F18 C64 S4 112.2(6) . . ?
F18 C64 F16 106.5(9) . . ?
O22 S2 C65 103.3(3) . . ?
O23 S2 O22 115.3(3) . . ?
O23 S2 C65 104.9(3) . . ?
O24 S2 O22 113.8(3) . . ?
O24 S2 O23 114.6(4) . . ?
O24 S2 C65 102.9(3) . . ?
F4 C65 S2 111.9(4) . . ?
F4 C65 F5 109.2(5) . . ?
F4 C65 F6 107.8(5) . . ?
F5 C65 S2 109.8(4) . . ?
F5 C65 F6 107.6(5) . . ?
F6 C65 S2 110.5(4) . . ?
O19 S5 O20 138.4(16) . . ?
O19 S5 O21 90.3(16) . . ?
O19 S5 C63 97.8(17) . . ?
O20 S5 O21 112.2(15) . . ?
O20 S5 C63 108.7(13) . . ?
O21 S5 C63 104.7(13) . . ?
F13 C63 S5 106.2(18) . . ?
F13 C63 F15 111(3) . . ?
F14 C63 S5 108(2) . . ?
F14 C63 F13 116(3) . . ?
F14 C63 F15 103(2) . . ?
F15 C63 S5 112(2) . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
O15 C71 C70 118.1(10) . . ?
O15 C71 C72 122.8(11) . . ?
C72 C71 C70 118.8(11) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
O15 C74 C73 121(3) . . ?
O15 C74 C75 128(2) . . ?
C75 C74 C73 108(3) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
O29 C80 C79 122.3(7) . . ?
O29 C80 C81 121.7(7) . . ?
C79 C80 C81 116.0(6) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
O14 C77 C76 120.1(7) . . ?
O14 C77 C78 121.7(7) . . ?
C76 C77 C78 118.3(6) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
O25 C68 C67 122.2(5) . . ?
O25 C68 C69 121.5(5) . . ?
C69 C68 C67 116.3(5) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C82 C82 H82A 108.6 2_665 . ?
C82 C82 H82B 108.6 2_665 . ?
H82A C82 H82B 107.6 . . ?
C83 C82 C82 114.6(7) . 2_665 ?
C83 C82 H82A 108.6 . . ?
C83 C82 H82B 108.6 . . ?
C82 C83 H83A 109.0 . . ?
C82 C83 H83B 109.0 . . ?
H83A C83 H83B 107.8 . . ?
C84 C83 C82 113.0(7) . . ?
C84 C83 H83A 109.0 . . ?
C84 C83 H83B 109.0 . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# 
_vrf_PLAT971_hexane4             
;
PROBLEM: Check Calcd Resid. Dens.  1.13A   From Ag4             4.99 eA-3  
RESPONSE: Absorption Artefact 
;
####################################################################### 
# 
# 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_PhMe4
_database_code_depnum_ccdc_archive 'CCDC 1872465'
_audit_update_record             
;
2018-11-22 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;
_audit_creation_date             2018-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C62 H40 Ag4 F6 N16 O14 S2, 2(C F3 O3 S), 1.33(C7 H8), C2.67 H5 O, 0.75(C3 H6 O)'
_chemical_formula_sum            'C78.25 H60.17 Ag4 F12 N16 O21.75 S4'
_chemical_formula_weight         2360.31
_chemical_melting_point          ?
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'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1193(13)
_cell_length_b                   15.7806(17)
_cell_length_c                   24.659(3)
_cell_angle_alpha                104.421(2)
_cell_angle_beta                 90.943(2)
_cell_angle_gamma                91.173(2)
_cell_volume                     4565.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.28
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.598
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2351
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0686
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            69092
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.504
_diffrn_reflns_theta_min         1.333
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.976
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10095
_reflns_number_total             16601
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX 3 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.621
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1379
_refine_ls_number_reflns         16601
_refine_ls_number_restraints     563
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1091P)²+11.8966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.2020
_refine_special_details          ?
_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
 C80-C85 = C75-C74
 1.5 with sigma of 0.02
 C86-C87
 1.5 with sigma of 0.02
 C78-C85
 2.48 with sigma of 0.04
 C81-C85
 2.48 with sigma of 0.04
 C86-C93
 2.48 with sigma of 0.04
 C86-C88
 2.48 with sigma of 0.04
3. Restrained planarity
 C72, C73, C77, C78, C80, C81, C85
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(S5) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(O20) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(C90) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C87)
\\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C86) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C74) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C81) \\sim Ueq,
Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C75)
\\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C85) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C95) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C96)
\\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C94) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(S4) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O23)
\\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F13) \\sim Ueq,
Uanis(F12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C84) = Uanis(C85)
Uanis(C91) = Uanis(C92)
Uanis(C87) = Uanis(C96)
Uanis(C97) = Uanis(C87)
5. Rigid body (RIGU) restrains
 S4, F11, F12, F13, O21, O22, O23, C64
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 S5, F10, F14, F15, O18, O19, O20, C63
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Fixed Sof: S5(0.5) F10(0.5) F14(0.5) F15(0.5) O18(0.5) O19(0.5) O20(0.5)
 C63(0.5) S4(0.5) F11(0.5) F12(0.5) F13(0.5) O21(0.5) O22(0.5) O23(0.5)
 C64(0.5) C97(0.3) H97(0.3) C98(0.3) C91(0.3) H91(0.3) C95(0.3) H95(0.3)
 C94(0.3) H94(0.3) C96(0.3) H96(0.3) C99(0.3) H99a(0.3) H99b(0.3) H99c(0.3)
 C86(0.2) H86a(0.2) H86b(0.2) H86c(0.2) C89(0.2) H89(0.2) C88(0.2) H88(0.2)
 C87(0.2) C93(0.2) H93(0.2) C92(0.2) H92(0.2) C90(0.2) H90(0.2) C74(0.5)
 H74a(0.5) H74b(0.5) H74c(0.5) C83(0.5) H83(0.5) C84(0.5) H84(0.5) C79(0.5)
 H79(0.5) C75(0.5) C76(0.5) H76(0.5) C82(0.5) H82(0.5) C80(0.33333)
 C78(0.33333) H78(0.33333) C73(0.33333) H73(0.33333) C72(0.33333) H72(0.33333)
 C77(0.33333) H77(0.33333) C81(0.33333) H81(0.33333) C85(0.33333) H85a(0.33333)
 H85b(0.33333) H85c(0.33333) C68(0.667) H68a(0.667) H68b(0.667) H68c(0.667)
 O25(0.75) C69(0.75) H69a(0.75) H69b(0.75) H69c(0.75) C70(0.75) C71(0.75)
 H71a(0.75) H71b(0.75) H71c(0.75)
7.a Free rotating group:
 S5(F10,F14,F15,O18,O19,O20,C63), S4(F11,F12,F13,O21,O22,O23,C64)
7.b Me refined with riding coordinates:
 C99(H99a,H99b,H99c), C86(H86a,H86b,H86c), C74(H74a,H74b,H74c), C85(H85a,H85b,
 H85c)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
 C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C47(H47),
  C49(H49), C50(H50), C52(H52), C53(H53), C55(H55), C56(H56), C58(H58),
 C59(H59), C60(H60), C97(H97), C91(H91), C95(H95), C94(H94), C96(H96), C89(H89),
  C88(H88), C93(H93), C92(H92), C90(H90), C83(H83), C84(H84), C79(H79),
 C76(H76), C82(H82), C78(H78), C73(H73), C72(H72), C77(H77), C81(H81)
7.d Fitted hexagon refined as free rotating group:
 C97(C98,C91,C95,C94,C96), C89(C88,C87,C93,C92,C90), C83(C84,C79,C75,C76,C82),
 C80(C78,C73,C72,C77,C81)
7.e Idealised Me refined as rotating group:
 C66(H66a,H66b,H66c), C68(H68a,H68b,H68c), C69(H69a,H69b,H69c), C71(H71a,H71b,
 H71c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.14368(6) 0.53472(4) 0.46893(2) 0.0479(2) Uani 1 1 d . . . . .
Ag2 Ag 1.37495(6) 0.66851(4) 0.75030(2) 0.0509(2) Uani 1 1 d . . . . .
Ag3 Ag 1.75707(5) 0.93118(4) 0.96229(2) 0.03585(17) Uani 1 1 d . . . . .
Ag4 Ag 2.12832(6) 0.59842(4) 0.80342(2) 0.0518(2) Uani 1 1 d . . . . .
S1 S 2.31751(19) 0.64470(14) 0.92086(9) 0.0475(5) Uani 1 1 d . . . . .
S3 S 1.19488(18) 0.85618(13) 0.78259(8) 0.0422(5) Uani 1 1 d . . . . .
F1 F 2.3549(7) 0.4879(5) 0.9319(3) 0.107(2) Uani 1 1 d . . . . .
F2 F 2.4966(6) 0.5567(5) 0.9113(3) 0.109(2) Uani 1 1 d . . . . .
F3 F 2.4306(6) 0.5900(5) 0.9942(3) 0.105(2) Uani 1 1 d . . . . .
F4 F 1.0784(5) 0.9751(3) 0.7527(2) 0.0673(15) Uani 1 1 d . . . . .
F5 F 0.9879(4) 0.8562(4) 0.7508(3) 0.0727(16) Uani 1 1 d . . . . .
F6 F 1.1025(4) 0.8603(3) 0.6870(2) 0.0584(13) Uani 1 1 d . . . . .
O1 O 0.6744(5) 1.1142(3) 0.3787(2) 0.0497(14) Uani 1 1 d . . . . .
O2 O 0.8231(5) 1.1216(4) 0.4295(3) 0.0554(16) Uani 1 1 d . . . . .
O3 O 1.4272(5) -0.0540(3) 0.5295(2) 0.0477(14) Uani 1 1 d . . . . .
O4 O 1.5756(5) -0.0473(4) 0.5804(3) 0.0606(17) Uani 1 1 d . . . . .
O5 O 0.9839(7) 1.2333(7) 0.8366(5) 0.103(3) Uani 1 1 d . . . . .
O6 O 0.9997(7) 1.3224(6) 0.9185(5) 0.122(4) Uani 1 1 d . . . . .
O7 O 2.5186(6) 0.8969(5) 1.2290(3) 0.079(2) Uani 1 1 d . . . . .
O8 O 2.5134(6) 0.7603(5) 1.1864(3) 0.072(2) Uani 1 1 d . . . . .
O9 O 2.2979(5) 0.6085(4) 0.8621(2) 0.0567(16) Uani 1 1 d . . . . .
O10 O 2.2221(6) 0.6474(5) 0.9547(3) 0.073(2) Uani 1 1 d . . . . .
O11 O 2.3808(6) 0.7249(4) 0.9340(3) 0.074(2) Uani 1 1 d . . . . .
O12 O 1.1591(6) 0.8869(4) 0.8385(2) 0.068(2) Uani 1 1 d . . . . .
O13 O 1.2907(5) 0.9013(4) 0.7688(3) 0.0584(16) Uani 1 1 d . . . . .
O14 O 1.1941(5) 0.7617(3) 0.7624(2) 0.0424(13) Uani 1 1 d . . . . .
N1 N 0.8744(5) 0.5509(4) 0.2305(2) 0.0327(14) Uani 1 1 d . . . . .
N2 N 0.9161(5) 0.4354(4) 0.2948(2) 0.0308(14) Uani 1 1 d . . . . .
N3 N 1.0420(5) 0.4902(4) 0.3924(2) 0.0322(14) Uani 1 1 d . . . . .
N4 N 0.7594(6) 1.0828(4) 0.3936(3) 0.0429(16) Uani 1 1 d . . . . .
N5 N 1.3649(5) 0.5183(4) 0.7185(2) 0.0336(14) Uani 1 1 d . . . . .
N6 N 1.3237(5) 0.6350(4) 0.6562(2) 0.0351(15) Uani 1 1 d . . . . .
N7 N 1.2215(5) 0.5795(4) 0.5515(2) 0.0314(14) Uani 1 1 d . . . . .
N8 N 1.4947(6) -0.0142(4) 0.5646(3) 0.0451(17) Uani 1 1 d . . . . .
N9 N 1.6074(5) 1.0036(4) 0.9500(2) 0.0326(14) Uani 1 1 d . . . . .
N10 N 1.6153(5) 0.8238(4) 0.9106(2) 0.0350(14) Uani 1 1 d . . . . .
N11 N 1.4870(5) 0.7403(4) 0.8174(2) 0.0386(15) Uani 1 1 d . . . . .
N12 N 1.0336(8) 1.2645(7) 0.8821(6) 0.087(3) Uani 1 1 d . . . . .
N13 N 1.9117(5) 0.9209(4) 1.0101(2) 0.0305(13) Uani 1 1 d . . . . .
N14 N 1.8832(5) 0.8393(4) 0.8994(2) 0.0346(14) Uani 1 1 d . . . . .
N15 N 2.0164(5) 0.7013(4) 0.8481(2) 0.0364(15) Uani 1 1 d . . . . .
N16 N 2.4764(6) 0.8334(6) 1.1961(3) 0.055(2) Uani 1 1 d . . . . .
C1 C 0.9002(6) 0.5825(5) 0.2847(3) 0.0308(16) Uani 1 1 d . . . . .
C2 C 0.8852(6) 0.6698(4) 0.3121(3) 0.0303(16) Uani 1 1 d . . . . .
H2 H 0.9035 0.6901 0.3509 0.036 Uiso 1 1 calc R . . . .
C3 C 0.8434(6) 0.7270(4) 0.2829(3) 0.0312(16) Uani 1 1 d . . . . .
C4 C 0.8149(7) 0.6920(5) 0.2264(3) 0.0390(18) Uani 1 1 d . . . . .
H4 H 0.7845 0.7282 0.2047 0.047 Uiso 1 1 calc R . . . .
C5 C 0.8315(7) 0.6045(5) 0.2024(3) 0.0387(18) Uani 1 1 d . . . . .
H5 H 0.8112 0.5816 0.1641 0.046 Uiso 1 1 calc R . . . .
C6 C 0.8235(6) 0.8209(4) 0.3115(3) 0.0321(16) Uani 1 1 d . . . . .
C7 C 0.8880(6) 0.8648(5) 0.3573(3) 0.0371(18) Uani 1 1 d . . . . .
H7 H 0.9467 0.8355 0.3702 0.045 Uiso 1 1 calc R . . . .
C8 C 0.8680(6) 0.9500(5) 0.3841(3) 0.0397(18) Uani 1 1 d . . . . .
H8 H 0.9122 0.9803 0.4153 0.048 Uiso 1 1 calc R . . . .
C9 C 0.7820(7) 0.9903(4) 0.3643(3) 0.0366(18) Uani 1 1 d . . . . .
C10 C 0.7161(6) 0.9497(5) 0.3190(3) 0.0352(17) Uani 1 1 d . . . . .
H10 H 0.6574 0.9795 0.3064 0.042 Uiso 1 1 calc R . . . .
C11 C 0.7382(6) 0.8645(5) 0.2925(3) 0.0326(16) Uani 1 1 d . . . . .
H11 H 0.6945 0.8349 0.2609 0.039 Uiso 1 1 calc R . . . .
C12 C 0.9426(6) 0.5202(4) 0.3155(3) 0.0291(16) Uani 1 1 d . . . . .
C13 C 1.0060(6) 0.5482(4) 0.3644(3) 0.0305(16) Uani 1 1 d . . . . .
H13 H 1.0243 0.6086 0.3783 0.037 Uiso 1 1 calc R . . . .
C14 C 1.0173(6) 0.4067(5) 0.3713(3) 0.0367(18) Uani 1 1 d . . . . .
H14 H 1.0437 0.3646 0.3897 0.044 Uiso 1 1 calc R . . . .
C15 C 0.9534(6) 0.3793(5) 0.3226(3) 0.0361(18) Uani 1 1 d . . . . .
H15 H 0.9359 0.3187 0.3087 0.043 Uiso 1 1 calc R . . . .
C16 C 1.4021(6) 0.4644(5) 0.7473(3) 0.0371(18) Uani 1 1 d . . . . .
H16 H 1.4120 0.4859 0.7867 0.045 Uiso 1 1 calc R . . . .
C17 C 1.4279(6) 0.3776(5) 0.7233(3) 0.0374(18) Uani 1 1 d . . . . .
H17 H 1.4542 0.3414 0.7460 0.045 Uiso 1 1 calc R . . . .
C18 C 1.4147(6) 0.3448(5) 0.6659(3) 0.0326(16) Uani 1 1 d . . . . .
C19 C 1.3764(6) 0.4021(5) 0.6353(3) 0.0334(17) Uani 1 1 d . . . . .
H19 H 1.3662 0.3824 0.5959 0.040 Uiso 1 1 calc R . . . .
C20 C 1.3531(6) 0.4878(5) 0.6626(3) 0.0306(16) Uani 1 1 d . . . . .
C21 C 1.4391(6) 0.2522(5) 0.6384(3) 0.0319(16) Uani 1 1 d . . . . .
C22 C 1.5238(6) 0.2095(5) 0.6593(3) 0.0372(18) Uani 1 1 d . . . . .
H22 H 1.5672 0.2400 0.6908 0.045 Uiso 1 1 calc R . . . .
C23 C 1.5444(6) 0.1226(5) 0.6341(3) 0.0399(18) Uani 1 1 d . . . . .
H23 H 1.6034 0.0933 0.6468 0.048 Uiso 1 1 calc R . . . .
C24 C 1.4769(6) 0.0805(5) 0.5901(3) 0.0360(18) Uani 1 1 d . . . . .
C25 C 1.3915(7) 0.1195(5) 0.5683(3) 0.0390(18) Uani 1 1 d . . . . .
H25 H 1.3470 0.0877 0.5376 0.047 Uiso 1 1 calc R . . . .
C26 C 1.3735(6) 0.2073(5) 0.5932(3) 0.0343(17) Uani 1 1 d . . . . .
H26 H 1.3160 0.2366 0.5792 0.041 Uiso 1 1 calc R . . . .
C27 C 1.3131(6) 0.5495(4) 0.6315(3) 0.0285(15) Uani 1 1 d . . . . .
C28 C 1.2608(6) 0.5222(4) 0.5788(3) 0.0287(16) Uani 1 1 d . . . . .
H28 H 1.2528 0.4613 0.5618 0.034 Uiso 1 1 calc R . . . .
C29 C 1.2854(7) 0.6914(5) 0.6287(3) 0.0374(18) Uani 1 1 d . . . . .
H29 H 1.2931 0.7524 0.6456 0.045 Uiso 1 1 calc R . . . .
C30 C 1.2348(6) 0.6638(5) 0.5763(3) 0.0353(17) Uani 1 1 d . . . . .
H30 H 1.2092 0.7061 0.5579 0.042 Uiso 1 1 calc R . . . .
C31 C 1.5967(7) 1.0892(5) 0.9743(3) 0.0346(17) Uani 1 1 d . . . . .
H31 H 1.6530 1.1188 0.9997 0.042 Uiso 1 1 calc R . . . .
C32 C 1.5070(6) 1.1357(4) 0.9639(3) 0.0364(18) Uani 1 1 d . . . . .
H32 H 1.5020 1.1962 0.9818 0.044 Uiso 1 1 calc R . . . .
C33 C 1.4243(6) 1.0931(5) 0.9270(3) 0.0348(17) Uani 1 1 d . . . . .
C34 C 1.4330(6) 1.0045(5) 0.9036(3) 0.0338(17) Uani 1 1 d . . . . .
H34 H 1.3752 0.9732 0.8799 0.041 Uiso 1 1 calc R . . . .
C35 C 1.5258(6) 0.9608(4) 0.9145(3) 0.0322(17) Uani 1 1 d . . . . .
C36 C 1.3257(6) 1.1397(5) 0.9145(3) 0.0390(18) Uani 1 1 d . . . . .
C37 C 1.2865(8) 1.2125(5) 0.9534(4) 0.050(2) Uani 1 1 d . . . . .
H37 H 1.3250 1.2341 0.9881 0.060 Uiso 1 1 calc R . . . .
C38 C 1.1911(8) 1.2538(6) 0.9416(5) 0.061(3) Uani 1 1 d . . . . .
H38 H 1.1650 1.3037 0.9678 0.073 Uiso 1 1 calc R . . . .
C39 C 1.1353(8) 1.2202(7) 0.8908(5) 0.062(3) Uani 1 1 d . . . . .
C40 C 1.1739(8) 1.1522(6) 0.8521(4) 0.057(2) Uani 1 1 d . . . . .
H40 H 1.1360 1.1323 0.8170 0.068 Uiso 1 1 calc R . . . .
C41 C 1.2682(7) 1.1111(5) 0.8629(4) 0.044(2) Uani 1 1 d . . . . .
H41 H 1.2946 1.0629 0.8353 0.053 Uiso 1 1 calc R . . . .
C42 C 1.5399(6) 0.8666(4) 0.8887(3) 0.0307(16) Uani 1 1 d . . . . .
C43 C 1.4776(6) 0.8244(5) 0.8420(3) 0.0377(18) Uani 1 1 d . . . . .
H43 H 1.4257 0.8572 0.8269 0.045 Uiso 1 1 calc R . . . .
C44 C 1.5618(7) 0.6978(5) 0.8400(3) 0.0416(19) Uani 1 1 d . . . . .
H44 H 1.5706 0.6370 0.8242 0.050 Uiso 1 1 calc R . . . .
C45 C 1.6266(7) 0.7395(5) 0.8858(3) 0.0379(18) Uani 1 1 d . . . . .
H45 H 1.6806 0.7072 0.8999 0.045 Uiso 1 1 calc R . . . .
C46 C 1.9877(6) 0.8623(4) 0.9868(3) 0.0287(16) Uani 1 1 d . . . . .
C47 C 2.0795(6) 0.8464(5) 1.0164(3) 0.0325(17) Uani 1 1 d . . . . .
H47 H 2.1310 0.8041 0.9989 0.039 Uiso 1 1 calc R . . . .
C48 C 2.0963(6) 0.8936(5) 1.0727(3) 0.0341(17) Uani 1 1 d . . . . .
C49 C 2.0192(6) 0.9545(5) 1.0948(3) 0.0356(18) Uani 1 1 d . . . . .
H49 H 2.0279 0.9883 1.1324 0.043 Uiso 1 1 calc R . . . .
C50 C 1.9295(6) 0.9669(4) 1.0630(3) 0.0305(16) Uani 1 1 d . . . . .
H50 H 1.8781 1.0100 1.0793 0.037 Uiso 1 1 calc R . . . .
C51 C 2.1938(6) 0.8761(5) 1.1058(3) 0.0359(18) Uani 1 1 d . . . . .
C52 C 2.2370(7) 0.7940(5) 1.0958(3) 0.0418(19) Uani 1 1 d . . . . .
H52 H 2.2035 0.7475 1.0680 0.050 Uiso 1 1 calc R . . . .
C53 C 2.3284(7) 0.7780(6) 1.1256(4) 0.048(2) Uani 1 1 d . . . . .
H53 H 2.3583 0.7213 1.1190 0.057 Uiso 1 1 calc R . . . .
C54 C 2.3748(7) 0.8485(6) 1.1656(3) 0.046(2) Uani 1 1 d . . . . .
C55 C 2.3357(7) 0.9303(6) 1.1768(3) 0.044(2) Uani 1 1 d . . . . .
H55 H 2.3706 0.9765 1.2043 0.052 Uiso 1 1 calc R . . . .
C56 C 2.2419(6) 0.9453(5) 1.1467(3) 0.0396(18) Uani 1 1 d . . . . .
H56 H 2.2114 1.0019 1.1540 0.048 Uiso 1 1 calc R . . . .
C57 C 1.9691(6) 0.8138(4) 0.9276(3) 0.0308(16) Uani 1 1 d . . . . .
C58 C 2.0335(6) 0.7460(5) 0.9010(3) 0.0363(18) Uani 1 1 d . . . . .
H58 H 2.0934 0.7301 0.9215 0.044 Uiso 1 1 calc R . . . .
C59 C 1.8667(7) 0.7949(5) 0.8456(3) 0.0402(19) Uani 1 1 d . . . . .
H59 H 1.8083 0.8110 0.8244 0.048 Uiso 1 1 calc R . . . .
C60 C 1.9321(7) 0.7268(5) 0.8207(3) 0.0408(19) Uani 1 1 d . . . . .
H60 H 1.9171 0.6968 0.7828 0.049 Uiso 1 1 calc R . . . .
C61 C 2.4026(10) 0.5679(9) 0.9407(5) 0.081(4) Uani 1 1 d . . . . .
C62 C 1.0857(8) 0.8883(5) 0.7410(4) 0.050(2) Uani 1 1 d . . . . .
S5 S 0.7320(5) 0.5104(4) 0.7191(3) 0.1104(16) Uani 0.5 1 d . U P A 1
F10 F 0.7337(10) 0.5278(7) 0.8291(3) 0.132(3) Uani 0.5 1 d G U P A 1
F14 F 0.8428(10) 0.4297(8) 0.7846(5) 0.140(3) Uani 0.5 1 d G U P A 1
F15 F 0.6675(11) 0.4036(7) 0.7812(4) 0.140(3) Uani 0.5 1 d G U P A 1
O18 O 0.8212(8) 0.5748(6) 0.7281(4) 0.117(3) Uani 0.5 1 d G U P A 1
O19 O 0.6221(6) 0.5452(7) 0.7241(4) 0.118(3) Uani 0.5 1 d G U P A 1
O20 O 0.7460(9) 0.4338(5) 0.6737(3) 0.117(3) Uani 0.5 1 d G U P A 1
C63 C 0.7446(8) 0.4657(5) 0.7815(3) 0.1255(19) Uani 0.5 1 d G U P A 1
S2 S 0.90520(19) 0.68910(13) 0.49524(8) 0.0450(5) Uani 1 1 d . . . . .
F7 F 0.9314(5) 0.8143(3) 0.5866(2) 0.0700(16) Uani 1 1 d . . . . .
F8 F 0.7808(5) 0.8200(3) 0.5398(2) 0.0705(16) Uani 1 1 d . . . . .
F9 F 0.9352(5) 0.8575(3) 0.5112(2) 0.0673(15) Uani 1 1 d . . . . .
O15 O 0.8500(7) 0.6379(4) 0.5271(3) 0.078(2) Uani 1 1 d . . . . .
O16 O 0.8512(4) 0.6856(3) 0.4427(2) 0.0421(13) Uani 1 1 d . . . . .
O17 O 1.0227(6) 0.6812(4) 0.4937(3) 0.080(2) Uani 1 1 d . . . . .
C65 C 0.8884(8) 0.8006(6) 0.5348(4) 0.050(2) Uani 1 1 d . . . . .
S4 S 0.7443(6) 0.5356(4) 0.7571(3) 0.1225(17) Uani 0.5 1 d . U P B 2
F11 F 0.6839(12) 0.3926(6) 0.7888(5) 0.142(3) Uani 0.5 1 d G U P B 2
F12 F 0.8568(10) 0.4000(7) 0.7717(6) 0.144(3) Uani 0.5 1 d G U P B 2
F13 F 0.7377(10) 0.3671(5) 0.7036(4) 0.142(3) Uani 0.5 1 d G U P B 2
O21 O 0.8281(9) 0.5485(6) 0.7188(4) 0.122(3) Uani 0.5 1 d G U P B 2
O22 O 0.7669(9) 0.5775(5) 0.8156(3) 0.126(3) Uani 0.5 1 d G U P B 2
O23 O 0.6315(7) 0.5401(7) 0.7382(5) 0.116(3) Uani 0.5 1 d G U P B 2
C64 C 0.7562(8) 0.4182(4) 0.7553(4) 0.1278(19) Uani 0.5 1 d G U P B 2
C97 C 0.5239(17) 0.4161(15) 0.5266(10) 0.068(8) Uani 0.3 1 d . U P C -2
H97 H 0.4650 0.4434 0.5122 0.081 Uiso 0.3 1 calc R . P C -2
C98 C 0.5412(19) 0.3274(15) 0.5052(9) 0.048(7) Uani 0.3 1 d G U P C -2
C91 C 0.627(2) 0.2874(14) 0.5263(13) 0.113(11) Uani 0.3 1 d G U P C -2
H91 H 0.6392 0.2267 0.5117 0.135 Uiso 0.3 1 calc R . P C -2
C95 C 0.696(2) 0.336(2) 0.5687(13) 0.120(16) Uani 0.3 1 d G U P C -2
H95 H 0.7554 0.3090 0.5831 0.144 Uiso 0.3 1 calc R . P C -2
C94 C 0.679(2) 0.425(2) 0.5901(10) 0.105(14) Uani 0.3 1 d G U P C -2
H94 H 0.7264 0.4584 0.6191 0.126 Uiso 0.3 1 calc R . P C -2
C96 C 0.593(2) 0.4650(13) 0.5690(11) 0.081(11) Uani 0.3 1 d G U P C -2
H96 H 0.5812 0.5257 0.5836 0.097 Uiso 0.3 1 calc R . P C -2
C99 C 0.491(3) 0.274(2) 0.4690(16) 0.063(9) Uani 0.3 1 d . U P C -2
H99A H 0.5250 0.2171 0.4641 0.094 Uiso 0.3 1 calc R . P C -2
H99B H 0.4143 0.2704 0.4798 0.094 Uiso 0.3 1 calc R . P C -2
H99C H 0.4942 0.2925 0.4338 0.094 Uiso 0.3 1 calc R . P C -2
C86 C 0.566(6) 0.547(2) 0.559(3) 0.13(3) Uani 0.2 1 d D U P D -1
H86A H 0.6190 0.5639 0.5903 0.191 Uiso 0.2 1 calc R . P D -1
H86B H 0.5882 0.5739 0.5289 0.191 Uiso 0.2 1 calc R . P D -1
H86C H 0.4924 0.5659 0.5714 0.191 Uiso 0.2 1 calc R . P D -1
C89 C 0.488(3) 0.324(2) 0.4706(14) 0.11(3) Uani 0.2 1 d . U P D -1
H89 H 0.4397 0.2990 0.4398 0.130 Uiso 0.2 1 calc R . P D -1
C88 C 0.493(3) 0.414(2) 0.4925(13) 0.053(11) Uani 0.2 1 d DG U P D -1
H88 H 0.4483 0.4508 0.4767 0.064 Uiso 0.2 1 calc R . P D -1
C87 C 0.564(3) 0.4505(17) 0.5375(13) 0.068(8) Uani 0.2 1 d DG U P D -1
C93 C 0.630(3) 0.397(2) 0.5606(13) 0.064(13) Uani 0.2 1 d DG U P D -1
H93 H 0.6785 0.4216 0.5914 0.077 Uiso 0.2 1 calc R . P D -1
C92 C 0.625(4) 0.307(2) 0.5387(17) 0.113(11) Uani 0.2 1 d G U P D -1
H92 H 0.6698 0.2699 0.5545 0.135 Uiso 0.2 1 calc R . P D -1
C90 C 0.554(4) 0.2702(17) 0.4937(17) 0.064(14) Uani 0.2 1 d G U P D -1
H90 H 0.5504 0.2086 0.4787 0.077 Uiso 0.2 1 calc R . P D -1
C74 C 0.824(3) 0.085(2) 0.5562(8) 0.106(9) Uani 0.5 1 d D U P E 2
H74A H 0.8193 0.0209 0.5432 0.160 Uiso 0.5 1 calc R . P E 2
H74B H 0.7586 0.1097 0.5424 0.160 Uiso 0.5 1 calc R . P E 2
H74C H 0.8905 0.1068 0.5419 0.160 Uiso 0.5 1 calc R . P E 2
C83 C 0.8549(18) 0.1325(14) 0.7314(5) 0.120(10) Uani 0.5 1 d . U P E 2
H83 H 0.8643 0.1402 0.7706 0.144 Uiso 0.5 1 calc R . P E 2
C84 C 0.8486(17) 0.0487(12) 0.6961(7) 0.148(11) Uani 0.5 1 d G U P E 2
H84 H 0.8537 -0.0009 0.7113 0.178 Uiso 0.5 1 calc R . P E 2
C79 C 0.8348(13) 0.0374(9) 0.6386(7) 0.052(5) Uani 0.5 1 d G U P E 2
H79 H 0.8304 -0.0199 0.6145 0.062 Uiso 0.5 1 calc R . P E 2
C75 C 0.8273(13) 0.1099(11) 0.6164(5) 0.072(7) Uani 0.5 1 d DG U P E 2
C76 C 0.8336(14) 0.1937(9) 0.6517(8) 0.082(8) Uani 0.5 1 d G U P E 2
H76 H 0.8285 0.2433 0.6365 0.098 Uiso 0.5 1 calc R . P E 2
C82 C 0.8474(16) 0.2050(10) 0.7092(7) 0.080(8) Uani 0.5 1 d G U P E 2
H82 H 0.8517 0.2623 0.7333 0.095 Uiso 0.5 1 calc R . P E 2
C80 C 0.8354(16) 0.0815(11) 0.6650(9) 0.066(9) Uani 0.3333 1 d D U P F 1
C78 C 0.8270(18) 0.0637(11) 0.6070(9) 0.045(7) Uani 0.3333 1 d DG U P F 1
H78 H 0.8258 0.0049 0.5852 0.053 Uiso 0.3333 1 calc R . P F 1
C73 C 0.820(2) 0.1321(16) 0.5809(7) 0.095(13) Uani 0.3333 1 d G U P F 1
H73 H 0.8145 0.1199 0.5412 0.114 Uiso 0.3333 1 calc R . P F 1
C72 C 0.8219(18) 0.2182(13) 0.6128(10) 0.076(9) Uani 0.3333 1 d G U P F 1
H72 H 0.8173 0.2649 0.5950 0.092 Uiso 0.3333 1 calc R . P F 1
C77 C 0.8303(17) 0.2359(10) 0.6709(9) 0.047(7) Uani 0.3333 1 d G U P F 1
H77 H 0.8314 0.2948 0.6927 0.057 Uiso 0.3333 1 calc R . P F 1
C81 C 0.8370(18) 0.1676(13) 0.6970(7) 0.056(8) Uani 0.3333 1 d DG U P F 1
H81 H 0.8428 0.1798 0.7366 0.068 Uiso 0.3333 1 calc R . P F 1
C85 C 0.842(3) 0.004(2) 0.6874(19) 0.148(11) Uani 0.3333 1 d D U P F 1
H85A H 0.8476 0.0216 0.7284 0.222 Uiso 0.3333 1 calc R . P F 1
H85B H 0.7753 -0.0334 0.6761 0.222 Uiso 0.3333 1 calc R . P F 1
H85C H 0.9070 -0.0296 0.6728 0.222 Uiso 0.3333 1 calc R . P F 1
O24 O 0.6797(6) 0.8636(4) 0.7660(3) 0.0666(18) Uani 1 1 d . . . . .
C66 C 0.5440(11) 0.8442(10) 0.6932(5) 0.107(5) Uani 1 1 d . . . . .
H66A H 0.4959 0.8750 0.7229 0.160 Uiso 1 1 calc GR . . . .
H66B H 0.5089 0.7883 0.6736 0.160 Uiso 1 1 calc GR . . . .
H66C H 0.5565 0.8802 0.6666 0.160 Uiso 1 1 calc GR . . . .
C67 C 0.6513(9) 0.8279(8) 0.7182(4) 0.070(3) Uani 1 1 d . . . . .
C68 C 0.7151(18) 0.7472(16) 0.6885(8) 0.140(11) Uani 0.667 1 d . . P . .
H68A H 0.7108 0.7030 0.7101 0.210 Uiso 0.667 1 calc GR . P . .
H68B H 0.7925 0.7641 0.6853 0.210 Uiso 0.667 1 calc GR . P . .
H68C H 0.6827 0.7230 0.6510 0.210 Uiso 0.667 1 calc GR . P . .
O25 O 0.8332(8) 0.6287(6) 0.9361(4) 0.077(3) Uani 0.75 1 d . . P . .
C69 C 0.7767(17) 0.4841(13) 0.9347(10) 0.133(8) Uani 0.75 1 d . . P . .
H69A H 0.7038 0.5090 0.9433 0.200 Uiso 0.75 1 calc GR . P . .
H69B H 0.8012 0.4577 0.9648 0.200 Uiso 0.75 1 calc GR . P . .
H69C H 0.7724 0.4391 0.8992 0.200 Uiso 0.75 1 calc GR . P . .
C70 C 0.8584(12) 0.5558(10) 0.9299(6) 0.065(4) Uani 0.75 1 d . . P . .
C71 C 0.9735(14) 0.5266(9) 0.9180(9) 0.107(7) Uani 0.75 1 d . . P . .
H71A H 1.0241 0.5776 0.9268 0.161 Uiso 0.75 1 calc GR . P . .
H71B H 0.9788 0.4964 0.8783 0.161 Uiso 0.75 1 calc GR . P . .
H71C H 0.9933 0.4865 0.9410 0.161 Uiso 0.75 1 calc GR . P . .


_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
Ag1 N3 2.191(5) . ?
Ag1 N7 2.175(5) . ?
Ag2 O14 2.644(5) . ?
Ag2 N5 2.304(6) . ?
Ag2 N6 2.320(6) . ?
Ag2 N11 2.189(6) . ?
Ag3 N9 2.220(6) . ?
Ag3 N10 2.486(6) . ?
Ag3 N13 2.228(6) . ?
Ag3 N14 2.428(6) . ?
Ag4 O9 2.473(6) . ?
Ag4 N1 2.295(6) 2_866 ?
Ag4 N2 2.395(5) 2_866 ?
Ag4 N15 2.222(6) . ?
S1 O9 1.433(6) . ?
S1 O10 1.431(7) . ?
S1 O11 1.429(7) . ?
S1 C61 1.760(12) . ?
S3 O12 1.421(6) . ?
S3 O13 1.440(7) . ?
S3 O14 1.449(5) . ?
S3 C62 1.817(9) . ?
F1 C61 1.344(15) . ?
F2 C61 1.351(13) . ?
F3 C61 1.314(12) . ?
F4 C62 1.333(9) . ?
F5 C62 1.329(10) . ?
F6 C62 1.314(9) . ?
O1 N4 1.242(8) . ?
O2 N4 1.201(8) . ?
O3 N8 1.223(9) . ?
O4 N8 1.224(9) . ?
O5 N12 1.247(14) . ?
O6 N12 1.195(15) . ?
O7 N16 1.219(10) . ?
O8 N16 1.215(10) . ?
N1 Ag4 2.295(6) 2_866 ?
N1 C1 1.334(8) . ?
N1 C5 1.328(9) . ?
N2 Ag4 2.395(5) 2_866 ?
N2 C12 1.338(9) . ?
N2 C15 1.330(9) . ?
N3 C13 1.350(9) . ?
N3 C14 1.317(9) . ?
N4 C9 1.492(9) . ?
N5 C16 1.316(9) . ?
N5 C20 1.348(8) . ?
N6 C27 1.338(8) . ?
N6 C29 1.331(9) . ?
N7 C28 1.344(9) . ?
N7 C30 1.324(9) . ?
N8 C24 1.492(9) . ?
N9 C31 1.345(9) . ?
N9 C35 1.359(9) . ?
N10 C42 1.331(9) . ?
N10 C45 1.330(9) . ?
N11 C43 1.323(9) . ?
N11 C44 1.334(10) . ?
N12 C39 1.468(12) . ?
N13 C46 1.349(9) . ?
N13 C50 1.338(8) . ?
N14 C57 1.365(9) . ?
N14 C59 1.346(9) . ?
N15 C58 1.329(8) . ?
N15 C60 1.339(10) . ?
N16 C54 1.486(10) . ?
C1 C2 1.393(10) . ?
C1 C12 1.479(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(10) . ?
C3 C4 1.399(10) . ?
C3 C6 1.502(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(10) . ?
C6 C11 1.390(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.370(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(10) . ?
C9 C10 1.376(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.388(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.394(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(10) . ?
C18 C19 1.393(10) . ?
C18 C21 1.488(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(10) . ?
C20 C27 1.465(10) . ?
C21 C22 1.398(10) . ?
C21 C26 1.391(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(11) . ?
C24 C25 1.383(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.401(9) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.385(10) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.379(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.386(10) . ?
C33 C34 1.381(10) . ?
C33 C36 1.484(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(10) . ?
C35 C42 1.479(9) . ?
C36 C37 1.397(11) . ?
C36 C41 1.406(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.400(13) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(14) . ?
C39 C40 1.344(14) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.382(10) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.380(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(10) . ?
C46 C57 1.481(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.414(9) . ?
C48 C49 1.373(10) . ?
C48 C51 1.493(10) . ?
C49 H49 0.9500 . ?
C49 C50 1.376(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.374(11) . ?
C51 C56 1.398(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.381(11) . ?
C53 H53 0.9500 . ?
C53 C54 1.392(12) . ?
C54 C55 1.349(12) . ?
C55 H55 0.9500 . ?
C55 C56 1.404(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.373(10) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.372(11) . ?
C60 H60 0.9500 . ?
S5 O18 1.4446 . ?
S5 O19 1.4460 . ?
S5 O20 1.4447 . ?
S5 C63 1.8514 . ?
F10 C63 1.3391 . ?
F14 C63 1.3379 . ?
F15 C63 1.3375 . ?
S2 O15 1.425(7) . ?
S2 O16 1.430(5) . ?
S2 O17 1.432(7) . ?
S2 C65 1.804(8) . ?
F7 C65 1.336(9) . ?
F8 C65 1.347(10) . ?
F9 C65 1.310(11) . ?
S4 O21 1.4444 . ?
S4 O22 1.4471 . ?
S4 O23 1.4459 . ?
S4 C64 1.8500 . ?
F11 C64 1.3380 . ?
F12 C64 1.3376 . ?
F13 C64 1.3394 . ?
C97 H97 0.9500 . ?
C97 C98 1.3900 . ?
C97 C96 1.3900 . ?
C98 C91 1.3900 . ?
C98 C99 1.20(4) . ?
C91 H91 0.9500 . ?
C91 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C94 1.3900 . ?
C94 H94 0.9500 . ?
C94 C96 1.3900 . ?
C96 H96 0.9500 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 C87 1.477(17) . ?
C89 H89 0.9500 . ?
C89 C88 1.3900 . ?
C89 C90 1.3900 . ?
C88 H88 0.9500 . ?
C88 C87 1.3900 . ?
C87 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C92 1.3900 . ?
C92 H92 0.9500 . ?
C92 C90 1.3900 . ?
C90 H90 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 C75 1.438(17) . ?
C83 H83 0.9500 . ?
C83 C84 1.3900 . ?
C83 C82 1.3900 . ?
C84 H84 0.9500 . ?
C84 C79 1.3900 . ?
C79 H79 0.9500 . ?
C79 C75 1.3900 . ?
C75 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C82 1.3900 . ?
C82 H82 0.9500 . ?
C80 C78 1.3900 . ?
C80 C81 1.3900 . ?
C80 C85 1.472(17) . ?
C78 H78 0.9500 . ?
C78 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C81 1.3900 . ?
C81 H81 0.9500 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
O24 C67 1.214(11) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C67 1.484(15) . ?
C67 C68 1.53(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
O25 C70 1.170(15) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 C70 1.52(2) . ?
C70 C71 1.49(2) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?

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
N7 Ag1 N3 171.4(2) . . ?
N5 Ag2 O14 120.83(19) . . ?
N5 Ag2 N6 72.3(2) . . ?
N6 Ag2 O14 83.50(18) . . ?
N11 Ag2 O14 104.42(19) . . ?
N11 Ag2 N5 124.5(2) . . ?
N11 Ag2 N6 148.1(2) . . ?
N9 Ag3 N10 71.7(2) . . ?
N9 Ag3 N13 150.32(19) . . ?
N9 Ag3 N14 134.16(19) . . ?
N13 Ag3 N10 134.3(2) . . ?
N13 Ag3 N14 71.52(19) . . ?
N14 Ag3 N10 83.5(2) . . ?
N1 Ag4 O9 96.5(2) 2_866 . ?
N1 Ag4 N2 71.63(19) 2_866 2_866 ?
N2 Ag4 O9 136.4(2) 2_866 . ?
N15 Ag4 O9 107.3(2) . . ?
N15 Ag4 N1 138.2(2) . 2_866 ?
N15 Ag4 N2 108.9(2) . 2_866 ?
O9 S1 C61 103.7(5) . . ?
O10 S1 O9 114.8(4) . . ?
O10 S1 C61 104.4(5) . . ?
O11 S1 O9 114.2(4) . . ?
O11 S1 O10 113.1(4) . . ?
O11 S1 C61 105.2(6) . . ?
O12 S3 O13 115.0(4) . . ?
O12 S3 O14 114.4(4) . . ?
O12 S3 C62 103.5(4) . . ?
O13 S3 O14 115.4(4) . . ?
O13 S3 C62 102.9(4) . . ?
O14 S3 C62 103.2(4) . . ?
S1 O9 Ag4 131.2(4) . . ?
S3 O14 Ag2 123.5(3) . . ?
C1 N1 Ag4 117.1(5) . 2_866 ?
C5 N1 Ag4 123.0(5) . 2_866 ?
C5 N1 C1 118.6(6) . . ?
C12 N2 Ag4 112.3(4) . 2_866 ?
C15 N2 Ag4 125.6(4) . 2_866 ?
C15 N2 C12 117.4(6) . . ?
C13 N3 Ag1 120.3(4) . . ?
C14 N3 Ag1 121.5(5) . . ?
C14 N3 C13 118.1(6) . . ?
O1 N4 C9 116.6(7) . . ?
O2 N4 O1 124.6(7) . . ?
O2 N4 C9 118.9(7) . . ?
C16 N5 Ag2 123.7(5) . . ?
C16 N5 C20 117.8(6) . . ?
C20 N5 Ag2 115.1(5) . . ?
C27 N6 Ag2 115.0(4) . . ?
C29 N6 Ag2 125.6(4) . . ?
C29 N6 C27 118.2(6) . . ?
C28 N7 Ag1 121.0(4) . . ?
C30 N7 Ag1 121.7(5) . . ?
C30 N7 C28 117.4(6) . . ?
O3 N8 O4 124.1(7) . . ?
O3 N8 C24 118.1(7) . . ?
O4 N8 C24 117.8(7) . . ?
C31 N9 Ag3 122.4(5) . . ?
C31 N9 C35 118.8(6) . . ?
C35 N9 Ag3 118.8(4) . . ?
C42 N10 Ag3 108.6(4) . . ?
C45 N10 Ag3 128.6(5) . . ?
C45 N10 C42 117.0(6) . . ?
C43 N11 Ag2 123.3(5) . . ?
C43 N11 C44 116.0(6) . . ?
C44 N11 Ag2 120.3(5) . . ?
O5 N12 C39 115.2(12) . . ?
O6 N12 O5 124.1(11) . . ?
O6 N12 C39 120.6(13) . . ?
C46 N13 Ag3 119.6(4) . . ?
C50 N13 Ag3 122.3(5) . . ?
C50 N13 C46 117.9(6) . . ?
C57 N14 Ag3 112.1(4) . . ?
C59 N14 Ag3 129.1(5) . . ?
C59 N14 C57 116.5(6) . . ?
C58 N15 Ag4 123.2(5) . . ?
C58 N15 C60 116.1(6) . . ?
C60 N15 Ag4 120.4(5) . . ?
O7 N16 C54 116.8(8) . . ?
O8 N16 O7 124.0(8) . . ?
O8 N16 C54 119.2(8) . . ?
N1 C1 C2 122.1(6) . . ?
N1 C1 C12 117.3(6) . . ?
C2 C1 C12 120.6(6) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.9(6) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 117.0(6) . . ?
C2 C3 C6 121.3(6) . . ?
C4 C3 C6 121.6(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.5(7) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 123.0(6) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C7 C6 C3 120.9(6) . . ?
C7 C6 C11 119.3(6) . . ?
C11 C6 C3 119.7(6) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(7) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 121.0 . . ?
C7 C8 C9 118.1(7) . . ?
C9 C8 H8 121.0 . . ?
C8 C9 N4 118.2(7) . . ?
C8 C9 C10 123.3(7) . . ?
C10 C9 N4 118.4(7) . . ?
C9 C10 H10 121.2 . . ?
C11 C10 C9 117.6(7) . . ?
C11 C10 H10 121.2 . . ?
C6 C11 H11 119.6 . . ?
C10 C11 C6 120.9(7) . . ?
C10 C11 H11 119.6 . . ?
N2 C12 C1 117.2(6) . . ?
N2 C12 C13 121.1(6) . . ?
C13 C12 C1 121.7(6) . . ?
N3 C13 C12 120.6(6) . . ?
N3 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
N3 C14 H14 119.5 . . ?
N3 C14 C15 120.9(7) . . ?
C15 C14 H14 119.5 . . ?
N2 C15 C14 121.9(7) . . ?
N2 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
N5 C16 H16 118.1 . . ?
N5 C16 C17 123.8(6) . . ?
C17 C16 H16 118.1 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(7) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 117.0(7) . . ?
C17 C18 C21 121.2(6) . . ?
C19 C18 C21 121.7(6) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(6) . . ?
C20 C19 H19 120.0 . . ?
N5 C20 C19 122.1(6) . . ?
N5 C20 C27 116.6(6) . . ?
C19 C20 C27 121.3(6) . . ?
C22 C21 C18 120.5(6) . . ?
C26 C21 C18 119.2(6) . . ?
C26 C21 C22 120.2(7) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.1(7) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 121.2 . . ?
C24 C23 C22 117.7(7) . . ?
C24 C23 H23 121.2 . . ?
C23 C24 N8 118.2(7) . . ?
C23 C24 C25 124.4(7) . . ?
C25 C24 N8 117.5(7) . . ?
C24 C25 H25 121.4 . . ?
C24 C25 C26 117.3(7) . . ?
C26 C25 H25 121.4 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.3(7) . . ?
C25 C26 H26 119.9 . . ?
N6 C27 C20 117.8(6) . . ?
N6 C27 C28 119.5(6) . . ?
C28 C27 C20 122.6(6) . . ?
N7 C28 C27 122.0(6) . . ?
N7 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
N6 C29 H29 119.0 . . ?
N6 C29 C30 121.9(7) . . ?
C30 C29 H29 119.0 . . ?
N7 C30 C29 121.0(7) . . ?
N7 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
N9 C31 H31 118.7 . . ?
N9 C31 C32 122.5(7) . . ?
C32 C31 H31 118.7 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.2(6) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C36 121.5(7) . . ?
C34 C33 C32 118.4(7) . . ?
C34 C33 C36 120.0(7) . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(7) . . ?
C35 C34 H34 119.9 . . ?
N9 C35 C34 120.8(6) . . ?
N9 C35 C42 117.4(6) . . ?
C34 C35 C42 121.8(6) . . ?
C37 C36 C33 121.4(7) . . ?
C37 C36 C41 118.0(8) . . ?
C41 C36 C33 120.6(7) . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(9) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.6 . . ?
C39 C38 C37 118.7(8) . . ?
C39 C38 H38 120.6 . . ?
C38 C39 N12 115.8(11) . . ?
C40 C39 N12 122.7(12) . . ?
C40 C39 C38 121.4(9) . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.5(10) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 H41 119.7 . . ?
C40 C41 C36 120.6(8) . . ?
C40 C41 H41 119.7 . . ?
N10 C42 C35 118.7(6) . . ?
N10 C42 C43 120.8(6) . . ?
C43 C42 C35 120.5(7) . . ?
N11 C43 C42 122.8(7) . . ?
N11 C43 H43 118.6 . . ?
C42 C43 H43 118.6 . . ?
N11 C44 H44 119.1 . . ?
N11 C44 C45 121.9(7) . . ?
C45 C44 H44 119.1 . . ?
N10 C45 C44 121.5(7) . . ?
N10 C45 H45 119.3 . . ?
C44 C45 H45 119.2 . . ?
N13 C46 C47 122.3(6) . . ?
N13 C46 C57 117.5(6) . . ?
C47 C46 C57 120.2(6) . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.5(7) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 C51 120.3(7) . . ?
C49 C48 C47 116.9(7) . . ?
C49 C48 C51 122.8(6) . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.6(6) . . ?
C50 C49 H49 119.7 . . ?
N13 C50 C49 122.7(7) . . ?
N13 C50 H50 118.6 . . ?
C49 C50 H50 118.6 . . ?
C52 C51 C48 120.9(6) . . ?
C52 C51 C56 120.3(7) . . ?
C56 C51 C48 118.8(7) . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 121.0(8) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 121.4 . . ?
C52 C53 C54 117.2(8) . . ?
C54 C53 H53 121.4 . . ?
C53 C54 N16 117.9(8) . . ?
C55 C54 N16 118.1(8) . . ?
C55 C54 C53 124.0(8) . . ?
C54 C55 H55 120.9 . . ?
C54 C55 C56 118.2(7) . . ?
C56 C55 H55 120.9 . . ?
C51 C56 C55 119.3(8) . . ?
C51 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
N14 C57 C46 116.9(6) . . ?
N14 C57 C58 120.0(6) . . ?
C58 C57 C46 123.1(6) . . ?
N15 C58 C57 123.5(7) . . ?
N15 C58 H58 118.3 . . ?
C57 C58 H58 118.3 . . ?
N14 C59 H59 119.2 . . ?
N14 C59 C60 121.7(7) . . ?
C60 C59 H59 119.2 . . ?
N15 C60 C59 122.1(7) . . ?
N15 C60 H60 118.9 . . ?
C59 C60 H60 118.9 . . ?
F1 C61 S1 113.4(8) . . ?
F1 C61 F2 105.6(10) . . ?
F2 C61 S1 111.6(9) . . ?
F3 C61 S1 113.0(8) . . ?
F3 C61 F1 105.1(11) . . ?
F3 C61 F2 107.6(10) . . ?
F4 C62 S3 111.1(6) . . ?
F5 C62 S3 111.5(6) . . ?
F5 C62 F4 107.3(7) . . ?
F6 C62 S3 111.8(6) . . ?
F6 C62 F4 107.6(7) . . ?
F6 C62 F5 107.2(7) . . ?
O18 S5 O19 115.5 . . ?
O18 S5 O20 115.6 . . ?
O18 S5 C63 102.5 . . ?
O19 S5 C63 102.5 . . ?
O20 S5 O19 115.5 . . ?
O20 S5 C63 102.4 . . ?
F10 C63 S5 111.8 . . ?
F14 C63 S5 111.8 . . ?
F14 C63 F10 107.0 . . ?
F15 C63 S5 111.9 . . ?
F15 C63 F10 107.0 . . ?
F15 C63 F14 107.0 . . ?
O15 S2 O16 113.2(4) . . ?
O15 S2 O17 114.9(5) . . ?
O15 S2 C65 104.3(4) . . ?
O16 S2 O17 115.7(4) . . ?
O16 S2 C65 103.8(4) . . ?
O17 S2 C65 102.8(4) . . ?
F7 C65 S2 111.6(6) . . ?
F7 C65 F8 107.2(7) . . ?
F8 C65 S2 110.9(6) . . ?
F9 C65 S2 112.5(6) . . ?
F9 C65 F7 107.5(7) . . ?
F9 C65 F8 106.9(7) . . ?
O21 S4 O22 115.5 . . ?
O21 S4 O23 115.6 . . ?
O21 S4 C64 102.5 . . ?
O22 S4 C64 102.4 . . ?
O23 S4 O22 115.4 . . ?
O23 S4 C64 102.4 . . ?
F11 C64 S4 111.9 . . ?
F11 C64 F13 107.0 . . ?
F12 C64 S4 111.9 . . ?
F12 C64 F11 107.0 . . ?
F12 C64 F13 106.9 . . ?
F13 C64 S4 111.8 . . ?
C98 C97 H97 120.0 . . ?
C98 C97 C96 120.0 . . ?
C96 C97 H97 120.0 . . ?
C97 C98 C91 120.0 . . ?
C99 C98 C97 130(3) . . ?
C99 C98 C91 110(3) . . ?
C98 C91 H91 120.0 . . ?
C95 C91 C98 120.0 . . ?
C95 C91 H91 120.0 . . ?
C91 C95 H95 120.0 . . ?
C91 C95 C94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C94 H94 120.0 . . ?
C95 C94 C96 120.0 . . ?
C96 C94 H94 120.0 . . ?
C97 C96 H96 120.0 . . ?
C94 C96 C97 120.0 . . ?
C94 C96 H96 120.0 . . ?
C98 C99 H99A 109.5 . . ?
C98 C99 H99B 109.5 . . ?
C98 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C87 C86 H86A 109.5 . . ?
C87 C86 H86B 109.5 . . ?
C87 C86 H86C 109.5 . . ?
C88 C89 H89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C88 H88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C87 C86 117(2) . . ?
C88 C87 C93 120.0 . . ?
C93 C87 C86 123(2) . . ?
C87 C93 H93 120.0 . . ?
C87 C93 C92 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C92 H92 120.0 . . ?
C90 C92 C93 120.0 . . ?
C90 C92 H92 120.0 . . ?
C89 C90 H90 120.0 . . ?
C92 C90 C89 120.0 . . ?
C92 C90 H90 120.0 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
C84 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C79 120.0 . . ?
C79 C84 H84 120.0 . . ?
C84 C79 H79 120.0 . . ?
C75 C79 C84 120.0 . . ?
C75 C79 H79 120.0 . . ?
C79 C75 C74 111.4(17) . . ?
C76 C75 C74 128.3(17) . . ?
C76 C75 C79 120.0 . . ?
C75 C76 H76 120.0 . . ?
C82 C76 C75 120.0 . . ?
C82 C76 H76 120.0 . . ?
C83 C82 H82 120.0 . . ?
C76 C82 C83 120.0 . . ?
C76 C82 H82 120.0 . . ?
C78 C80 C81 120.0 . . ?
C78 C80 C85 114.6(19) . . ?
C81 C80 C85 125.4(19) . . ?
C80 C78 H78 120.0 . . ?
C73 C78 C80 120.0 . . ?
C73 C78 H78 120.0 . . ?
C78 C73 H73 120.0 . . ?
C78 C73 C72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C73 C72 C77 120.0 . . ?
C77 C72 H72 120.0 . . ?
C72 C77 H77 120.0 . . ?
C72 C77 C81 120.0 . . ?
C81 C77 H77 120.0 . . ?
C80 C81 H81 120.0 . . ?
C77 C81 C80 120.0 . . ?
C77 C81 H81 120.0 . . ?
C80 C85 H85A 109.5 . . ?
C80 C85 H85B 109.5 . . ?
C80 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
O24 C67 C66 122.8(11) . . ?
O24 C67 C68 117.1(11) . . ?
C66 C67 C68 118.2(11) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
O25 C70 C69 122.5(15) . . ?
O25 C70 C71 122.6(14) . . ?
C71 C70 C69 114.8(14) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_benzene4
_database_code_depnum_ccdc_archive 'CCDC 1872463'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;
_audit_creation_date             2018-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C61 H40 Ag4 F3 N16 O11 S, 2(C F3 O3 S), 2.33(C2.25 H4.5 O0.75), 1.71(C6 H6), C F2.75 O3 S'
_chemical_formula_sum            'C79.50 H60.75 Ag4 F11.75 N16 O21.75 S4'
_chemical_formula_weight         2371.16
_chemical_melting_point          ?
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'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1199(6)
_cell_length_b                   15.9796(7)
_cell_length_c                   24.4413(11)
_cell_angle_alpha                104.5980(10)
_cell_angle_beta                 88.806(2)
_cell_angle_gamma                90.245(2)
_cell_volume                     4579.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.402
_cell_measurement_theta_min      2.410
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1022 before and 0.0790 after correction. The Ratio of minimum to maximum transmission is 0.7473. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2363
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1388
_diffrn_reflns_av_unetI/netI     0.1558
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            67105
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.403
_diffrn_reflns_theta_min         1.380
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'standard sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7819
_reflns_number_total             16628
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX 3 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.833
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         16628
_refine_ls_number_restraints     214
_refine_ls_R_factor_all          0.1847
_refine_ls_R_factor_gt           0.0820
_refine_ls_restrained_S_all      1.020
_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)+(0.1063P)²+0.0681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.2198
_refine_special_details          ?
_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
 C0AA-F10
 1.5 with sigma of 0.01
 S4-C0AA
 1.8 with sigma of 0.01
 S4-O1A
 1.5 with sigma of 0.01
 C0AA-F12
 1.5 with sigma of 0.01
 C1AA-F23
 1.5 with sigma of 0.01
 C1AA-S0AA
 1.8 with sigma of 0.01
 C1AA-F14
 1.5 with sigma of 0.01
 C79-C78 = C65-C70
 1.39 with sigma of 0.01
 F10-C0AA \\sim F11-C0AA \\sim F12-C0AA
 with sigma of 0.01
 F23-C1AA \\sim F1AA-C1AA
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C75 \\sim C76 \\sim C71 \\sim C74 \\sim C72 \\sim C73: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04
C80 \\sim C81 \\sim C82 \\sim C77 \\sim C79 \\sim C78: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C74 \\sim C73 \\sim C72: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C80 \\sim C79 \\sim C78: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C82 \\sim C81 \\sim C77 \\sim C78: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O1A \\sim S4: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
F12 \\sim C0AA \\sim F11: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O1AA \\sim S0AA \\sim O19: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
F1AA \\sim C1AA \\sim F23 \\sim F14: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C87) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C81) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F11) \\sim Ueq, Uanis(S4) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O1A)
\\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F12) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.02
Uanis(F23) \\sim Ueq, Uanis(F1AA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1AA) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F1AA) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C89) = Uanis(C88)
Uanis(C77) = Uanis(C82)
Uanis(C78) = Uanis(C76)
Uanis(C88) = Uanis(C86)
Uanis(C89) = Uanis(C86)
Uanis(F10) = Uanis(C0AA)
Uanis(F23) = Uanis(C1AA)
Uanis(C0AA) = Uanis(C1AA)
Uanis(F14) = Uanis(C1AA)
4. Rigid body (RIGU) restrains
 C88, C86, C90
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: O22(0.75) C86(0.75) C90(0.5) H90A(0.5) H90B(0.5) H90C(0.5)
 C76(0.5) H76(0.5) C75(0.5) H75(0.5) C74(0.25) H74(0.25) C73(0.5) H73(0.5)
 C72(0.5) H72(0.5) C71(0.5) H71(0.5) C88(0.5) H88A(0.5) H88B(0.5) H88C(0.5)
 C89(0.25) H89A(0.25) H89B(0.25) H89C(0.25) C87(0.25) H87A(0.25) H87B(0.25)
 H87C(0.25) C80(0.25) H80(0.25) C81(0.25) H81(0.25) C82(0.25) H82(0.25)
 C77(0.25) H77(0.25) C78(0.25) H78(0.25) C79(0.25) H79(0.25) S4(0.5) O1A(0.5)
 F10(0.5) F11(0.5) F12(0.5) C0AA(0.5) S0AA(0.5) O1AA(0.5) C1AA(0.5) F1AA(0.5)
 F23(0.5) F14(0.25)
6.a Free rotating group:
 S4(O19,O1A,F10,F11,F12)
6.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C58(H58), C49(H49), C4(H4), C27(H27), C47(H47), C41(H41), C2(H2),
 C43(H43), C8(H8), C1(H1), C32(H32), C17(H17), C14(H14), C20(H20), C11(H11),
 C53(H53), C7(H7), C31(H31), C22(H22), C60(H60), C30(H30), C25(H25), C15(H15),
 C26(H26), C23(H23), C13(H13), C45(H45), C10(H10), C52(H52), C56(H56), C29(H29),
  C46(H46), C59(H59), C55(H55), C19(H19), C38(H38), C37(H37), C40(H40),
 C44(H44), C66(H66), C67(H67), C69(H69), C68(H68), C70(H70), C65(H65), C76(H76),
  C75(H75), C74(H74), C73(H73), C72(H72), C71(H71), C80(H80), C81(H81),
 C82(H82), C77(H77), C78(H78), C79(H79)
6.c Fitted hexagon refined as free rotating group:
 C66(C67,C69,C68,C70,C65), C76(C75,C74,C73,C72,C71), C80(C81,C82,C77,C78,C79)
6.d Idealised Me refined as rotating group:
 C83(H83A,H83B,H83C), C90(H90A,H90B,H90C), C88(H88A,H88B,H88C), C85(H85A,H85B,
 H85C), C89(H89A,H89B,H89C), C87(H87A,H87B,H87C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ag3 Ag 0.24594(6) 0.93231(5) 0.46080(3) 0.0366(2) Uani 1 1 d . . . . .
Ag1 Ag 0.85578(8) 0.53308(5) -0.03178(3) 0.0502(3) Uani 1 1 d . . . . .
Ag4 Ag -0.12958(8) 0.59093(5) 0.30583(3) 0.0570(3) Uani 1 1 d . . . . .
Ag2 Ag 0.62496(9) 0.66531(5) 0.25227(4) 0.0604(3) Uani 1 1 d . . . . .
S2 S 0.8106(2) 0.85273(17) 0.27977(11) 0.0429(7) Uani 1 1 d . . . . .
S1 S -0.3206(3) 0.64745(19) 0.42377(12) 0.0525(8) Uani 1 1 d . . . . .
S3 S 1.0935(3) 0.68782(18) -0.00508(12) 0.0512(9) Uani 1 1 d . . . . .
F5 F 0.8975(5) 0.8520(4) 0.1806(3) 0.0600(18) Uani 1 1 d . . . . .
O17 O 1.1505(5) 0.6833(4) -0.0580(3) 0.0421(18) Uani 1 1 d . . . . .
N9 N 0.3983(6) 1.0033(5) 0.4481(3) 0.031(2) Uani 1 1 d . . . . .
F6 F 0.9305(6) 0.9664(4) 0.2457(3) 0.066(2) Uani 1 1 d . . . . .
O12 O 0.8069(6) 0.7601(4) 0.2617(3) 0.048(2) Uani 1 1 d . . . . .
F4 F 1.0158(6) 0.8481(5) 0.2427(3) 0.073(2) Uani 1 1 d . . . . .
F7 F 1.0672(7) 0.8146(4) 0.0857(3) 0.084(3) Uani 1 1 d . . . . .
F9 F 1.2213(6) 0.8186(4) 0.0402(3) 0.076(2) Uani 1 1 d . . . . .
N2 N 1.0852(6) 0.4409(5) -0.2064(3) 0.033(2) Uani 1 1 d . . . . .
N5 N 0.6341(7) 0.5174(5) 0.2203(3) 0.038(2) Uani 1 1 d . . . . .
O3 O 0.5746(7) -0.0505(5) 0.0297(3) 0.052(2) Uani 1 1 d . . . . .
N7 N 0.7774(6) 0.5773(5) 0.0515(3) 0.032(2) Uani 1 1 d . . . . .
F8 F 1.0701(7) 0.8550(4) 0.0083(3) 0.078(2) Uani 1 1 d . . . . .
N6 N 0.6749(6) 0.6316(5) 0.1567(3) 0.034(2) Uani 1 1 d . . . . .
O2 O 1.1755(6) 1.1195(4) -0.0596(3) 0.057(2) Uani 1 1 d . . . . .
N13 N 0.0910(6) 0.9220(5) 0.5091(3) 0.0290(19) Uani 1 1 d . . . . .
O14 O 0.7142(6) 0.8970(5) 0.2670(3) 0.057(2) Uani 1 1 d . . . . .
N15 N -0.0184(7) 0.6979(5) 0.3481(3) 0.034(2) Uani 1 1 d . . . . .
O1 O 1.3140(7) 1.1219(4) -0.1161(3) 0.052(2) Uani 1 1 d . . . . .
O7 O -0.5211(7) 0.7745(6) 0.6899(4) 0.066(2) Uani 1 1 d . . . . .
N1 N 1.1305(7) 0.5573(5) -0.2709(3) 0.035(2) Uani 1 1 d . . . . .
N10 N 0.3838(6) 0.8259(5) 0.4104(3) 0.034(2) Uani 1 1 d . . . . .
O13 O 0.8507(7) 0.8860(5) 0.3358(3) 0.065(2) Uani 1 1 d . . . . .
O11 O -0.3812(7) 0.7255(5) 0.4374(3) 0.072(3) Uani 1 1 d . . . . .
O10 O -0.2259(7) 0.6490(6) 0.4582(3) 0.070(3) Uani 1 1 d . . . . .
N14 N 0.1152(6) 0.8393(5) 0.3968(3) 0.036(2) Uani 1 1 d . . . . .
O9 O -0.3023(7) 0.6120(5) 0.3638(3) 0.061(2) Uani 1 1 d . . . . .
N4 N 1.2354(8) 1.0854(5) -0.0992(4) 0.041(2) Uani 1 1 d . . . . .
F3 F -0.5018(7) 0.5587(6) 0.4130(4) 0.103(3) Uani 1 1 d . . . . .
N3 N 0.9563(7) 0.4926(5) -0.1093(3) 0.037(2) Uani 1 1 d . . . . .
F2 F -0.4370(7) 0.5919(6) 0.4976(4) 0.106(3) Uani 1 1 d . . . . .
N11 N 0.5129(8) 0.7381(5) 0.3188(3) 0.047(3) Uani 1 1 d . . . . .
O15 O 0.9770(7) 0.6809(5) -0.0080(4) 0.089(4) Uani 1 1 d . . . . .
N16 N -0.4797(8) 0.8469(8) 0.6988(4) 0.056(3) Uani 1 1 d . . . . .
N8 N 0.5061(9) -0.0137(6) 0.0648(4) 0.050(3) Uani 1 1 d . . . . .
C42 C 0.4617(8) 0.8665(6) 0.3883(4) 0.033(2) Uani 1 1 d . . . . .
C50 C 0.0130(8) 0.8641(6) 0.4863(4) 0.029(2) Uani 1 1 d . . . . .
O4 O 0.4245(8) -0.0480(5) 0.0806(4) 0.071(3) Uani 1 1 d . . . . .
C34 C 0.5739(8) 1.0023(6) 0.4016(4) 0.033(2) Uani 1 1 d . . . . .
H34 H 0.6311 0.9701 0.3786 0.040 Uiso 1 1 calc R . . . .
C57 C 0.0314(8) 0.8135(6) 0.4258(4) 0.028(2) Uani 1 1 d . . . . .
C35 C 0.4799(8) 0.9607(6) 0.4129(4) 0.032(2) Uani 1 1 d . . . . .
C58 C -0.0333(8) 0.7429(6) 0.4009(4) 0.035(3) Uani 1 1 d . . . . .
H58 H -0.0909 0.7263 0.4229 0.042 Uiso 1 1 calc R . . . .
C3 C 1.1605(7) 0.7324(6) -0.2158(4) 0.032(2) Uani 1 1 d . . . . .
O8 O -0.5189(7) 0.9114(6) 0.7318(4) 0.073(3) Uani 1 1 d . . . . .
C5 C 1.1020(8) 0.5887(6) -0.2158(4) 0.034(2) Uani 1 1 d . . . . .
C48 C -0.0932(8) 0.8977(6) 0.5729(4) 0.029(2) Uani 1 1 d . . . . .
C49 C -0.0793(8) 0.8503(6) 0.5172(4) 0.030(2) Uani 1 1 d . . . . .
H49 H -0.1328 0.8086 0.5004 0.036 Uiso 1 1 calc R . . . .
C28 C 0.6881(8) 0.5475(6) 0.1329(4) 0.030(2) Uani 1 1 d . . . . .
C36 C 0.6855(8) 1.1358(6) 0.4095(4) 0.036(3) Uani 1 1 d . . . . .
C51 C -0.1934(8) 0.8828(7) 0.6064(4) 0.035(3) Uani 1 1 d . . . . .
C4 C 1.1153(8) 0.6737(6) -0.1876(4) 0.033(2) Uani 1 1 d . . . . .
H4 H 1.0939 0.6928 -0.1488 0.039 Uiso 1 1 calc R . . . .
C27 C 0.7387(8) 0.5207(6) 0.0794(4) 0.036(3) Uani 1 1 d . . . . .
H27 H 0.7459 0.4606 0.0623 0.043 Uiso 1 1 calc R . . . .
F1 F -0.3641(8) 0.4914(6) 0.4325(4) 0.106(3) Uani 1 1 d . . . . .
C47 C -0.0145(8) 0.9601(6) 0.5953(4) 0.034(3) Uani 1 1 d . . . . .
H47 H -0.0228 0.9954 0.6327 0.041 Uiso 1 1 calc R . . . .
O5 O 1.0303(7) 1.2200(7) 0.3254(5) 0.080(3) Uani 1 1 d . . . . .
O16 O 1.1424(9) 0.6386(5) 0.0286(4) 0.088(3) Uani 1 1 d . . . . .
C41 C 0.7424(9) 1.1052(7) 0.3568(4) 0.042(3) Uani 1 1 d . . . . .
H41 H 0.7135 1.0570 0.3298 0.050 Uiso 1 1 calc R . . . .
C2 C 1.1905(9) 0.6984(6) -0.2728(4) 0.040(3) Uani 1 1 d . . . . .
H2 H 1.2229 0.7347 -0.2940 0.048 Uiso 1 1 calc R . . . .
C33 C 0.5861(8) 1.0908(6) 0.4233(4) 0.034(2) Uani 1 1 d . . . . .
C43 C 0.5250(8) 0.8213(6) 0.3409(4) 0.039(3) Uani 1 1 d . . . . .
H43 H 0.5780 0.8522 0.3246 0.047 Uiso 1 1 calc R . . . .
C12 C 1.0576(8) 0.5244(6) -0.1857(4) 0.029(2) Uani 1 1 d . . . . .
C8 C 1.2795(8) 0.9573(6) -0.1768(4) 0.035(3) Uani 1 1 d . . . . .
H8 H 1.3358 0.9898 -0.1897 0.042 Uiso 1 1 calc R . . . .
O6 O 1.0161(8) 1.3143(6) 0.4065(5) 0.093(3) Uani 1 1 d . . . . .
C1 C 1.1729(8) 0.6122(6) -0.2978(4) 0.039(3) Uani 1 1 d . . . . .
H1 H 1.1925 0.5911 -0.3366 0.047 Uiso 1 1 calc R . . . .
C54 C -0.3764(9) 0.8605(8) 0.6690(4) 0.043(3) Uani 1 1 d . . . . .
C21 C 0.5616(8) 0.2523(6) 0.1413(4) 0.034(2) Uani 1 1 d . . . . .
C32 C 0.5038(8) 1.1331(6) 0.4599(4) 0.035(2) Uani 1 1 d . . . . .
H32 H 0.5103 1.1930 0.4777 0.041 Uiso 1 1 calc R . . . .
C17 C 0.6244(8) 0.4011(6) 0.1380(4) 0.035(3) Uani 1 1 d . . . . .
H17 H 0.6355 0.3813 0.0982 0.042 Uiso 1 1 calc R . . . .
C18 C 0.5860(8) 0.3439(6) 0.1684(4) 0.032(2) Uani 1 1 d . . . . .
C14 C 0.9847(8) 0.4093(6) -0.1307(4) 0.038(3) Uani 1 1 d . . . . .
H14 H 0.9608 0.3672 -0.1117 0.045 Uiso 1 1 calc R . . . .
C20 C 0.5956(8) 0.4644(7) 0.2503(4) 0.043(3) Uani 1 1 d . . . . .
H20 H 0.5853 0.4866 0.2899 0.052 Uiso 1 1 calc R . . . .
C11 C 1.1143(8) 0.8650(6) -0.1384(4) 0.037(3) Uani 1 1 d . . . . .
H11 H 1.0585 0.8331 -0.1248 0.044 Uiso 1 1 calc R . . . .
C53 C -0.3316(9) 0.9393(7) 0.6794(4) 0.044(3) Uani 1 1 d . . . . .
H53 H -0.3629 0.9859 0.7075 0.052 Uiso 1 1 calc R . . . .
C7 C 1.2609(8) 0.8727(6) -0.2040(4) 0.036(3) Uani 1 1 d . . . . .
H7 H 1.3061 0.8462 -0.2358 0.044 Uiso 1 1 calc R . . . .
C16 C 0.6461(7) 0.4851(6) 0.1642(4) 0.032(2) Uani 1 1 d . . . . .
C31 C 0.4119(8) 1.0872(7) 0.4705(4) 0.037(3) Uani 1 1 d . . . . .
H31 H 0.3556 1.1175 0.4952 0.044 Uiso 1 1 calc R . . . .
C22 C 0.4753(9) 0.2071(7) 0.1598(4) 0.042(3) Uani 1 1 d . . . . .
H22 H 0.4296 0.2367 0.1907 0.050 Uiso 1 1 calc R . . . .
C60 C 0.1306(8) 0.7940(6) 0.3437(4) 0.037(3) Uani 1 1 d . . . . .
H60 H 0.1873 0.8107 0.3211 0.044 Uiso 1 1 calc R . . . .
C30 C 0.7654(8) 0.6599(6) 0.0762(4) 0.036(3) Uani 1 1 d . . . . .
H30 H 0.7919 0.7015 0.0574 0.044 Uiso 1 1 calc R . . . .
C25 C 0.6107(8) 0.1218(7) 0.0689(4) 0.039(3) Uani 1 1 d . . . . .
H25 H 0.6560 0.0920 0.0380 0.047 Uiso 1 1 calc R . . . .
C9 C 1.2141(8) 0.9940(6) -0.1302(4) 0.035(3) Uani 1 1 d . . . . .
C6 C 1.1777(8) 0.8240(6) -0.1866(4) 0.034(2) Uani 1 1 d . . . . .
C15 C 1.0471(8) 0.3840(7) -0.1791(4) 0.037(3) Uani 1 1 d . . . . .
H15 H 1.0638 0.3244 -0.1938 0.045 Uiso 1 1 calc R . . . .
C26 C 0.6264(8) 0.2072(6) 0.0951(4) 0.036(3) Uani 1 1 d . . . . .
H26 H 0.6841 0.2374 0.0814 0.044 Uiso 1 1 calc R . . . .
C23 C 0.4543(9) 0.1218(7) 0.1350(5) 0.045(3) Uani 1 1 d . . . . .
H23 H 0.3949 0.0923 0.1480 0.054 Uiso 1 1 calc R . . . .
C13 C 0.9941(8) 0.5492(6) -0.1366(4) 0.034(2) Uani 1 1 d . . . . .
H13 H 0.9768 0.6087 -0.1220 0.041 Uiso 1 1 calc R . . . .
N12 N 0.9823(9) 1.2523(8) 0.3701(6) 0.068(3) Uani 1 1 d . . . . .
C45 C 0.3715(8) 0.7423(6) 0.3869(4) 0.034(2) Uani 1 1 d . . . . .
H45 H 0.3162 0.7113 0.4017 0.041 Uiso 1 1 calc R . . . .
C10 C 1.1313(8) 0.9508(6) -0.1105(4) 0.038(3) Uani 1 1 d . . . . .
H10 H 1.0869 0.9785 -0.0786 0.046 Uiso 1 1 calc R . . . .
C52 C -0.2391(8) 0.9516(7) 0.6488(4) 0.039(3) Uani 1 1 d . . . . .
H52 H -0.2055 1.0070 0.6562 0.046 Uiso 1 1 calc R . . . .
C56 C -0.2395(9) 0.8021(7) 0.5971(4) 0.041(3) Uani 1 1 d . . . . .
H56 H -0.2080 0.7551 0.5694 0.049 Uiso 1 1 calc R . . . .
C29 C 0.7154(9) 0.6875(6) 0.1288(4) 0.042(3) Uani 1 1 d . . . . .
H29 H 0.7095 0.7478 0.1457 0.050 Uiso 1 1 calc R . . . .
C46 C 0.0748(8) 0.9694(6) 0.5624(4) 0.030(2) Uani 1 1 d . . . . .
H46 H 0.1284 1.0118 0.5780 0.037 Uiso 1 1 calc R . . . .
C59 C 0.0660(8) 0.7230(6) 0.3205(4) 0.037(3) Uani 1 1 d . . . . .
H59 H 0.0826 0.6906 0.2830 0.045 Uiso 1 1 calc R . . . .
C24 C 0.5222(9) 0.0805(6) 0.0909(4) 0.042(3) Uani 1 1 d . . . . .
C55 C -0.3337(9) 0.7887(7) 0.6286(4) 0.043(3) Uani 1 1 d . . . . .
H55 H -0.3669 0.7333 0.6228 0.051 Uiso 1 1 calc R . . . .
C19 C 0.5694(8) 0.3777(6) 0.2267(4) 0.037(3) Uani 1 1 d . . . . .
H19 H 0.5408 0.3425 0.2497 0.044 Uiso 1 1 calc R . . . .
C38 C 0.8254(10) 1.2470(7) 0.4344(6) 0.056(3) Uani 1 1 d . . . . .
H38 H 0.8544 1.2965 0.4602 0.068 Uiso 1 1 calc R . . . .
C37 C 0.7279(9) 1.2082(7) 0.4478(5) 0.048(3) Uani 1 1 d . . . . .
H37 H 0.6907 1.2312 0.4829 0.057 Uiso 1 1 calc R . . . .
C40 C 0.8385(9) 1.1436(7) 0.3436(5) 0.046(3) Uani 1 1 d . . . . .
H40 H 0.8754 1.1228 0.3081 0.056 Uiso 1 1 calc R . . . .
C44 C 0.4356(9) 0.6986(7) 0.3419(4) 0.047(3) Uani 1 1 d . . . . .
H44 H 0.4241 0.6384 0.3270 0.056 Uiso 1 1 calc R . . . .
O22 O -0.3206(10) 1.1451(8) 0.7391(5) 0.077(4) Uani 0.75 1 d . . P A .
C62 C 0.9193(9) 0.8828(8) 0.2353(5) 0.050(3) Uani 1 1 d . . . . .
C034 C 1.1135(12) 0.8002(8) 0.0342(5) 0.059(4) Uani 1 1 d . . . . .
O23 O 0.1605(10) 0.6343(8) 0.4416(5) 0.106(4) Uani 1 1 d . . . . .
C39 C 0.8785(9) 1.2123(8) 0.3834(6) 0.052(3) Uani 1 1 d . . . . .
C66 C 0.1596(7) 0.1840(8) 0.1967(4) 0.081(5) Uani 1 1 d . . . . .
H66 H 0.1566 0.2230 0.2332 0.097 Uiso 1 1 calc R . . . .
C67 C 0.1677(7) 0.2155(6) 0.1487(6) 0.085(5) Uani 1 1 d G . . . .
H67 H 0.1702 0.2761 0.1524 0.102 Uiso 1 1 calc R . . . .
C69 C 0.1720(7) 0.1584(10) 0.0954(5) 0.102(6) Uani 1 1 d G . . . .
H69 H 0.1775 0.1800 0.0626 0.123 Uiso 1 1 calc R . . . .
C68 C 0.1682(7) 0.0698(9) 0.0901(4) 0.111(7) Uani 1 1 d G . . . .
H68 H 0.1712 0.0307 0.0536 0.133 Uiso 1 1 calc R . . . .
C70 C 0.1601(8) 0.0382(6) 0.1381(7) 0.105(6) Uani 1 1 d DG . . . .
H70 H 0.1576 -0.0224 0.1344 0.126 Uiso 1 1 calc R . . . .
C65 C 0.1558(8) 0.0953(9) 0.1914(5) 0.101(6) Uani 1 1 d DG . . . .
H65 H 0.1503 0.0738 0.2242 0.121 Uiso 1 1 calc R . . . .
C61 C -0.4077(12) 0.5692(11) 0.4433(6) 0.071(4) Uani 1 1 d . . . . .
C84 C 0.1375(16) 0.5593(11) 0.4338(7) 0.095(5) Uani 1 1 d . . . . .
C83 C 0.0237(15) 0.5277(10) 0.4176(9) 0.128(7) Uani 1 1 d . . . . .
H83A H -0.0289 0.5756 0.4299 0.192 Uiso 1 1 calc GR . . . .
H83B H 0.0043 0.4814 0.4358 0.192 Uiso 1 1 calc GR . . . .
H83C H 0.0209 0.5055 0.3764 0.192 Uiso 1 1 calc GR . . . .
C86 C -0.3541(17) 1.1869(14) 0.7879(7) 0.094(6) Uani 0.75 1 d . U P . .
C90 C -0.296(2) 1.2717(19) 0.8137(9) 0.068(7) Uani 0.5 1 d . U P A 2
H90A H -0.2221 1.2710 0.7964 0.103 Uiso 0.5 1 calc GR . P A 2
H90B H -0.2895 1.2789 0.8545 0.103 Uiso 0.5 1 calc GR . P A 2
H90C H -0.3386 1.3198 0.8067 0.103 Uiso 0.5 1 calc GR . P A 2
C76 C 0.4607(15) 0.2920(12) -0.0040(7) 0.065(4) Uani 0.5 1 d . U P B 1
H76 H 0.4952 0.2468 -0.0319 0.078 Uiso 0.5 1 calc R . P B 1
C75 C 0.4968(15) 0.3767(14) 0.0035(9) 0.076(7) Uani 0.5 1 d G U P B 1
H75 H 0.5561 0.3894 -0.0191 0.092 Uiso 0.5 1 calc R . P B 1
C74 C 0.4463(19) 0.4428(10) 0.0442(10) 0.074(7) Uani 0.25 1 d G U P B 1
H74 H 0.4710 0.5008 0.0494 0.088 Uiso 0.25 1 calc R . P B 1
C73 C 0.3596(17) 0.4242(12) 0.0774(8) 0.079(6) Uani 0.5 1 d G U P B 1
H73 H 0.3251 0.4694 0.1052 0.095 Uiso 0.5 1 calc R . P B 1
C72 C 0.3235(14) 0.3395(14) 0.0698(7) 0.080(6) Uani 0.5 1 d G U P B 1
H72 H 0.2642 0.3268 0.0925 0.095 Uiso 0.5 1 calc R . P B 1
C71 C 0.3740(16) 0.2733(10) 0.0291(9) 0.066(6) Uani 0.5 1 d G U P B 1
H71 H 0.3493 0.2154 0.0240 0.079 Uiso 0.5 1 calc R . P B 1
C88 C -0.450(5) 1.169(3) 0.812(2) 0.094(6) Uani 0.5 1 d . U P A 2
H88A H -0.4658 1.1068 0.7992 0.140 Uiso 0.5 1 calc GR . P A 2
H88B H -0.5103 1.2019 0.8020 0.140 Uiso 0.5 1 calc GR . P A 2
H88C H -0.4428 1.1843 0.8536 0.140 Uiso 0.5 1 calc GR . P A 2
C85 C 0.2177(17) 0.4954(14) 0.4453(12) 0.191(12) Uani 1 1 d . . . . .
H85A H 0.2334 0.4510 0.4103 0.287 Uiso 1 1 calc GR . . . .
H85B H 0.1861 0.4682 0.4738 0.287 Uiso 1 1 calc GR . . . .
H85C H 0.2863 0.5251 0.4593 0.287 Uiso 1 1 calc GR . . . .
C89 C -0.442(10) 1.148(7) 0.804(4) 0.094(6) Uani 0.25 1 d . . P A 1
H89A H -0.4182 1.1042 0.8229 0.140 Uiso 0.25 1 calc GR . P A 1
H89B H -0.4857 1.1210 0.7711 0.140 Uiso 0.25 1 calc GR . P A 1
H89C H -0.4878 1.1915 0.8307 0.140 Uiso 0.25 1 calc GR . P A 1
C87 C -0.260(4) 1.208(4) 0.821(2) 0.058(14) Uani 0.25 1 d . U P A 1
H87A H -0.2337 1.1567 0.8318 0.087 Uiso 0.25 1 calc GR . P A 1
H87B H -0.2794 1.2531 0.8556 0.087 Uiso 0.25 1 calc GR . P A 1
H87C H -0.2024 1.2298 0.7998 0.087 Uiso 0.25 1 calc GR . P A 1
C80 C 0.519(3) 0.406(2) 0.0033(17) 0.079(8) Uani 0.25 1 d . U P C 2
H80 H 0.5560 0.4565 -0.0006 0.094 Uiso 0.25 1 calc R . P C 2
C81 C 0.436(3) 0.4116(18) 0.0443(14) 0.055(6) Uani 0.25 1 d G U P C 2
H81 H 0.4164 0.4663 0.0683 0.066 Uiso 0.25 1 calc R . P C 2
C82 C 0.382(3) 0.337(2) 0.0500(14) 0.057(4) Uani 0.25 1 d G U P C 2
H82 H 0.3250 0.3414 0.0780 0.068 Uiso 0.25 1 calc R . P C 2
C77 C 0.410(3) 0.2574(19) 0.0148(17) 0.057(4) Uani 0.25 1 d G U P C 2
H77 H 0.3731 0.2067 0.0187 0.068 Uiso 0.25 1 calc R . P C 2
C78 C 0.493(3) 0.2516(19) -0.0261(14) 0.065(4) Uani 0.25 1 d DG U P C 2
H78 H 0.5128 0.1969 -0.0502 0.078 Uiso 0.25 1 calc R . P C 2
C79 C 0.548(3) 0.326(2) -0.0318(14) 0.073(7) Uani 0.25 1 d DG U P C 2
H79 H 0.6042 0.3218 -0.0598 0.088 Uiso 0.25 1 calc R . P C 2
S4 S 0.2594(5) 0.5293(4) 0.2594(3) 0.088(3) Uani 0.5 1 d D U P D 1
O19 O 0.3697(6) 0.5387(5) 0.2382(4) 0.105(3) Uani 1 1 d G U . . .
O1A O 0.2362(10) 0.5777(7) 0.3168(4) 0.095(6) Uani 0.5 1 d DG U P D 1
F10 F 0.3368(13) 0.4035(9) 0.3013(8) 0.159(5) Uani 0.5 1 d DG U P D 1
F11 F 0.1628(12) 0.3941(8) 0.2851(8) 0.155(9) Uani 0.5 1 d DG U P D 1
F12 F 0.2803(14) 0.3598(5) 0.2159(7) 0.191(9) Uani 0.5 1 d DG U P D 1
C0AA C 0.2573(10) 0.4250(7) 0.2656(6) 0.159(5) Uani 0.5 1 d D U P D 1
S0AA S 0.2592(7) 0.5048(6) 0.2219(4) 0.106(3) Uani 0.5 1 d D U P D 2
O1AA O 0.2441(17) 0.4306(13) 0.1783(9) 0.109(7) Uani 0.5 1 d . U P D 2
C1AA C 0.248(2) 0.4645(17) 0.2836(10) 0.159(5) Uani 0.5 1 d D U P D 2
F1AA F 0.3098(16) 0.3819(14) 0.2752(9) 0.118(7) Uani 0.5 1 d D U P D 2
F23 F 0.139(2) 0.420(2) 0.2759(13) 0.159(5) Uani 0.5 1 d D U P D 2
O1B O 0.1703(10) 0.5546(11) 0.2293(7) 0.200(8) Uani 1 1 d . . . . .
F14 F 0.269(4) 0.517(3) 0.3419(14) 0.159(5) Uani 0.25 1 d D U P D 2


_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
Ag3 N9 2.220(8) . ?
Ag3 N13 2.224(7) . ?
Ag3 N10 2.466(7) . ?
Ag3 N14 2.465(8) . ?
Ag1 N7 2.179(7) . ?
Ag1 N3 2.187(7) . ?
Ag4 N2 2.404(7) 2_665 ?
Ag4 N15 2.226(8) . ?
Ag4 N1 2.306(8) 2_665 ?
Ag4 O9 2.479(7) . ?
Ag2 N5 2.297(8) . ?
Ag2 N6 2.329(7) . ?
Ag2 N11 2.193(7) . ?
S2 O12 1.435(7) . ?
S2 O14 1.448(8) . ?
S2 O13 1.432(8) . ?
S2 C62 1.829(12) . ?
S1 O11 1.411(8) . ?
S1 O10 1.434(9) . ?
S1 O9 1.445(7) . ?
S1 C61 1.782(14) . ?
S3 O17 1.439(6) . ?
S3 O15 1.417(9) . ?
S3 O16 1.414(10) . ?
S3 C034 1.829(12) . ?
F5 C62 1.335(13) . ?
N9 C35 1.362(11) . ?
N9 C31 1.326(12) . ?
F6 C62 1.303(12) . ?
F4 C62 1.330(12) . ?
F7 C034 1.333(12) . ?
F9 C034 1.341(14) . ?
N2 Ag4 2.404(7) 2_665 ?
N2 C12 1.344(11) . ?
N2 C15 1.331(12) . ?
N5 C20 1.329(12) . ?
N5 C16 1.344(11) . ?
O3 N8 1.222(11) . ?
N7 C27 1.339(11) . ?
N7 C30 1.313(11) . ?
F8 C034 1.319(15) . ?
N6 C28 1.331(11) . ?
N6 C29 1.340(12) . ?
O2 N4 1.213(10) . ?
N13 C50 1.348(12) . ?
N13 C46 1.342(11) . ?
N15 C58 1.319(11) . ?
N15 C59 1.330(12) . ?
O1 N4 1.232(10) . ?
O7 N16 1.228(12) . ?
N1 Ag4 2.306(8) 2_665 ?
N1 C5 1.351(11) . ?
N1 C1 1.320(11) . ?
N10 C42 1.325(11) . ?
N10 C45 1.324(11) . ?
N14 C57 1.348(11) . ?
N14 C60 1.328(11) . ?
N4 C9 1.491(12) . ?
F3 C61 1.360(15) . ?
N3 C14 1.345(12) . ?
N3 C13 1.327(11) . ?
F2 C61 1.325(15) . ?
N11 C43 1.312(12) . ?
N11 C44 1.322(12) . ?
N16 O8 1.228(12) . ?
N16 C54 1.478(13) . ?
N8 O4 1.231(11) . ?
N8 C24 1.492(13) . ?
C42 C35 1.490(13) . ?
C42 C43 1.413(12) . ?
C50 C57 1.508(12) . ?
C50 C49 1.385(12) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(13) . ?
C34 C33 1.388(13) . ?
C57 C58 1.386(13) . ?
C58 H58 0.9500 . ?
C3 C4 1.402(12) . ?
C3 C2 1.401(12) . ?
C3 C6 1.474(13) . ?
C5 C4 1.370(13) . ?
C5 C12 1.499(13) . ?
C48 C49 1.387(12) . ?
C48 C51 1.502(13) . ?
C48 C47 1.394(13) . ?
C49 H49 0.9500 . ?
C28 C27 1.399(12) . ?
C28 C16 1.484(13) . ?
C36 C41 1.423(14) . ?
C36 C33 1.477(13) . ?
C36 C37 1.395(14) . ?
C51 C52 1.412(13) . ?
C51 C56 1.371(13) . ?
C4 H4 0.9500 . ?
C27 H27 0.9500 . ?
F1 C61 1.314(16) . ?
C47 H47 0.9500 . ?
C47 C46 1.366(12) . ?
O5 N12 1.221(13) . ?
C41 H41 0.9500 . ?
C41 C40 1.383(14) . ?
C2 H2 0.9500 . ?
C2 C1 1.376(13) . ?
C33 C32 1.384(12) . ?
C43 H43 0.9500 . ?
C12 C13 1.383(12) . ?
C8 H8 0.9500 . ?
C8 C7 1.367(13) . ?
C8 C9 1.379(13) . ?
O6 N12 1.229(14) . ?
C1 H1 0.9500 . ?
C54 C53 1.335(14) . ?
C54 C55 1.404(14) . ?
C21 C18 1.478(13) . ?
C21 C22 1.400(13) . ?
C21 C26 1.403(12) . ?
C32 H32 0.9500 . ?
C32 C31 1.386(13) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(13) . ?
C17 C16 1.360(13) . ?
C18 C19 1.401(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.364(12) . ?
C20 H20 0.9500 . ?
C20 C19 1.397(14) . ?
C11 H11 0.9500 . ?
C11 C6 1.408(12) . ?
C11 C10 1.385(13) . ?
C53 H53 0.9500 . ?
C53 C52 1.376(13) . ?
C7 H7 0.9500 . ?
C7 C6 1.395(13) . ?
C31 H31 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.370(14) . ?
C60 H60 0.9500 . ?
C60 C59 1.381(13) . ?
C30 H30 0.9500 . ?
C30 C29 1.376(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.367(13) . ?
C25 C24 1.423(14) . ?
C9 C10 1.363(13) . ?
C15 H15 0.9500 . ?
C26 H26 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.374(14) . ?
C13 H13 0.9500 . ?
N12 C39 1.476(15) . ?
C45 H45 0.9500 . ?
C45 C44 1.371(13) . ?
C10 H10 0.9500 . ?
C52 H52 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.410(13) . ?
C29 H29 0.9500 . ?
C46 H46 0.9500 . ?
C59 H59 0.9500 . ?
C55 H55 0.9500 . ?
C19 H19 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.404(15) . ?
C38 C39 1.377(16) . ?
C37 H37 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.365(16) . ?
C44 H44 0.9500 . ?
O22 C86 1.271(18) . ?
O23 C84 1.198(17) . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C66 C65 1.3900 . ?
C67 H67 0.9500 . ?
C67 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C65 1.3900 . ?
C65 H65 0.9500 . ?
C84 C83 1.49(2) . ?
C84 C85 1.49(2) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C86 C90 1.52(3) . ?
C86 C88 1.36(5) . ?
C86 C89 1.34(10) . ?
C86 C87 1.40(5) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C76 H76 0.9500 . ?
C76 C75 1.3900 . ?
C76 C71 1.3900 . ?
C75 H75 0.9500 . ?
C75 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C71 1.3900 . ?
C71 H71 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C80 H80 0.9500 . ?
C80 C81 1.3900 . ?
C80 C79 1.3900 . ?
C81 H81 0.9500 . ?
C81 C82 1.3900 . ?
C82 H82 0.9500 . ?
C82 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C78 1.3900 . ?
C78 H78 0.9500 . ?
C78 C79 1.3900 . ?
C79 H79 0.9500 . ?
S4 O19 1.4442 . ?
S4 O1A 1.4440 . ?
S4 C0AA 1.712(9) . ?
S4 O1B 1.434(14) . ?
O19 S0AA 1.468(12) . ?
F10 C0AA 1.412(6) . ?
F11 C0AA 1.368(8) . ?
F12 C0AA 1.411(6) . ?
S0AA O1AA 1.396(18) . ?
S0AA C1AA 1.785(10) . ?
S0AA O1B 1.324(14) . ?
C1AA F1AA 1.487(14) . ?
C1AA F23 1.494(10) . ?
C1AA F14 1.484(10) . ?

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
N9 Ag3 N13 150.6(3) . . ?
N9 Ag3 N10 71.8(3) . . ?
N9 Ag3 N14 134.3(3) . . ?
N13 Ag3 N10 133.5(3) . . ?
N13 Ag3 N14 71.3(3) . . ?
N14 Ag3 N10 83.8(3) . . ?
N7 Ag1 N3 172.0(3) . . ?
N2 Ag4 O9 135.3(3) 2_665 . ?
N15 Ag4 N2 106.7(3) . 2_665 ?
N15 Ag4 N1 140.7(3) . 2_665 ?
N15 Ag4 O9 105.5(3) . . ?
N1 Ag4 N2 72.0(3) 2_665 2_665 ?
N1 Ag4 O9 100.6(3) 2_665 . ?
N5 Ag2 N6 71.9(3) . . ?
N11 Ag2 N5 126.0(3) . . ?
N11 Ag2 N6 146.6(3) . . ?
O12 S2 O14 115.4(5) . . ?
O12 S2 C62 104.2(5) . . ?
O14 S2 C62 103.4(5) . . ?
O13 S2 O12 114.3(5) . . ?
O13 S2 O14 114.4(5) . . ?
O13 S2 C62 103.0(5) . . ?
O11 S1 O10 113.5(6) . . ?
O11 S1 O9 114.0(5) . . ?
O11 S1 C61 105.8(7) . . ?
O10 S1 O9 115.5(5) . . ?
O10 S1 C61 103.1(6) . . ?
O9 S1 C61 103.1(6) . . ?
O17 S3 C034 103.2(5) . . ?
O15 S3 O17 115.5(5) . . ?
O15 S3 C034 102.7(6) . . ?
O16 S3 O17 114.4(5) . . ?
O16 S3 O15 114.4(6) . . ?
O16 S3 C034 104.5(6) . . ?
C35 N9 Ag3 119.2(6) . . ?
C31 N9 Ag3 123.2(6) . . ?
C31 N9 C35 117.5(8) . . ?
C12 N2 Ag4 111.6(6) . 2_665 ?
C15 N2 Ag4 125.2(6) . 2_665 ?
C15 N2 C12 117.9(8) . . ?
C20 N5 Ag2 122.8(6) . . ?
C20 N5 C16 117.2(8) . . ?
C16 N5 Ag2 116.7(6) . . ?
C27 N7 Ag1 120.9(6) . . ?
C30 N7 Ag1 121.7(6) . . ?
C30 N7 C27 117.4(8) . . ?
C28 N6 Ag2 114.7(6) . . ?
C28 N6 C29 117.8(7) . . ?
C29 N6 Ag2 125.4(6) . . ?
C50 N13 Ag3 120.3(5) . . ?
C46 N13 Ag3 121.5(6) . . ?
C46 N13 C50 118.1(7) . . ?
C58 N15 Ag4 123.2(6) . . ?
C58 N15 C59 115.3(8) . . ?
C59 N15 Ag4 121.5(6) . . ?
C5 N1 Ag4 117.2(6) . 2_665 ?
C1 N1 Ag4 124.6(6) . 2_665 ?
C1 N1 C5 117.3(8) . . ?
C42 N10 Ag3 109.1(6) . . ?
C45 N10 Ag3 129.2(6) . . ?
C45 N10 C42 116.7(8) . . ?
C57 N14 Ag3 111.5(6) . . ?
C60 N14 Ag3 129.3(6) . . ?
C60 N14 C57 116.2(8) . . ?
S1 O9 Ag4 130.8(5) . . ?
O2 N4 O1 124.0(8) . . ?
O2 N4 C9 119.1(8) . . ?
O1 N4 C9 116.9(8) . . ?
C14 N3 Ag1 121.4(6) . . ?
C13 N3 Ag1 121.6(6) . . ?
C13 N3 C14 117.0(8) . . ?
C43 N11 Ag2 121.9(7) . . ?
C43 N11 C44 116.6(8) . . ?
C44 N11 Ag2 121.2(7) . . ?
O7 N16 O8 124.0(10) . . ?
O7 N16 C54 120.2(10) . . ?
O8 N16 C54 115.7(11) . . ?
O3 N8 O4 125.2(10) . . ?
O3 N8 C24 117.7(9) . . ?
O4 N8 C24 117.0(10) . . ?
N10 C42 C35 119.4(8) . . ?
N10 C42 C43 120.2(8) . . ?
C43 C42 C35 120.4(8) . . ?
N13 C50 C57 117.2(8) . . ?
N13 C50 C49 121.6(8) . . ?
C49 C50 C57 121.2(9) . . ?
C35 C34 H34 119.6 . . ?
C35 C34 C33 120.8(9) . . ?
C33 C34 H34 119.6 . . ?
N14 C57 C50 116.8(8) . . ?
N14 C57 C58 121.1(8) . . ?
C58 C57 C50 122.1(8) . . ?
N9 C35 C42 116.0(8) . . ?
N9 C35 C34 121.7(8) . . ?
C34 C35 C42 122.3(8) . . ?
N15 C58 C57 123.0(9) . . ?
N15 C58 H58 118.5 . . ?
C57 C58 H58 118.5 . . ?
C4 C3 C6 121.5(8) . . ?
C2 C3 C4 116.1(8) . . ?
C2 C3 C6 122.4(9) . . ?
N1 C5 C4 123.0(9) . . ?
N1 C5 C12 116.2(8) . . ?
C4 C5 C12 120.7(8) . . ?
C49 C48 C51 119.7(9) . . ?
C49 C48 C47 118.2(8) . . ?
C47 C48 C51 122.0(8) . . ?
C50 C49 C48 119.7(9) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
N6 C28 C27 119.6(9) . . ?
N6 C28 C16 118.2(8) . . ?
C27 C28 C16 122.2(8) . . ?
C41 C36 C33 120.6(9) . . ?
C37 C36 C41 117.9(9) . . ?
C37 C36 C33 121.4(9) . . ?
C52 C51 C48 120.1(9) . . ?
C56 C51 C48 120.3(8) . . ?
C56 C51 C52 119.5(9) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.1(8) . . ?
C5 C4 H4 120.0 . . ?
N7 C27 C28 122.0(8) . . ?
N7 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C48 C47 H47 120.7 . . ?
C46 C47 C48 118.7(8) . . ?
C46 C47 H47 120.7 . . ?
C36 C41 H41 119.0 . . ?
C40 C41 C36 122.0(10) . . ?
C40 C41 H41 119.0 . . ?
C3 C2 H2 120.1 . . ?
C1 C2 C3 119.8(9) . . ?
C1 C2 H2 120.1 . . ?
C34 C33 C36 120.6(9) . . ?
C32 C33 C34 117.0(9) . . ?
C32 C33 C36 122.3(9) . . ?
N11 C43 C42 122.1(9) . . ?
N11 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
N2 C12 C5 118.0(8) . . ?
N2 C12 C13 119.9(8) . . ?
C13 C12 C5 122.1(8) . . ?
C7 C8 H8 121.1 . . ?
C7 C8 C9 117.9(9) . . ?
C9 C8 H8 121.1 . . ?
N1 C1 C2 123.8(9) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C53 C54 N16 119.7(10) . . ?
C53 C54 C55 123.5(9) . . ?
C55 C54 N16 116.7(11) . . ?
C22 C21 C18 122.7(8) . . ?
C22 C21 C26 117.4(9) . . ?
C26 C21 C18 119.9(8) . . ?
C33 C32 H32 120.3 . . ?
C33 C32 C31 119.4(9) . . ?
C31 C32 H32 120.3 . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(9) . . ?
C17 C18 C21 122.4(8) . . ?
C17 C18 C19 116.5(9) . . ?
C19 C18 C21 121.0(9) . . ?
N3 C14 H14 119.3 . . ?
N3 C14 C15 121.4(9) . . ?
C15 C14 H14 119.3 . . ?
N5 C20 H20 118.1 . . ?
N5 C20 C19 123.7(9) . . ?
C19 C20 H20 118.1 . . ?
C6 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C10 C11 C6 121.6(9) . . ?
C54 C53 H53 120.7 . . ?
C54 C53 C52 118.6(10) . . ?
C52 C53 H53 120.7 . . ?
C8 C7 H7 118.9 . . ?
C8 C7 C6 122.2(9) . . ?
C6 C7 H7 118.9 . . ?
N5 C16 C28 114.8(8) . . ?
N5 C16 C17 122.9(9) . . ?
C17 C16 C28 122.3(8) . . ?
N9 C31 C32 123.5(9) . . ?
N9 C31 H31 118.2 . . ?
C32 C31 H31 118.2 . . ?
C21 C22 H22 118.8 . . ?
C23 C22 C21 122.3(9) . . ?
C23 C22 H22 118.8 . . ?
N14 C60 H60 119.3 . . ?
N14 C60 C59 121.3(9) . . ?
C59 C60 H60 119.3 . . ?
N7 C30 H30 119.3 . . ?
N7 C30 C29 121.4(9) . . ?
C29 C30 H30 119.3 . . ?
C26 C25 H25 122.1 . . ?
C26 C25 C24 115.7(9) . . ?
C24 C25 H25 122.1 . . ?
C8 C9 N4 118.5(8) . . ?
C10 C9 N4 118.0(8) . . ?
C10 C9 C8 123.5(9) . . ?
C11 C6 C3 121.5(9) . . ?
C7 C6 C3 121.3(8) . . ?
C7 C6 C11 117.1(9) . . ?
N2 C15 C14 121.5(9) . . ?
N2 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C21 C26 H26 118.4 . . ?
C25 C26 C21 123.2(9) . . ?
C25 C26 H26 118.4 . . ?
C22 C23 H23 121.2 . . ?
C22 C23 C24 117.6(10) . . ?
C24 C23 H23 121.2 . . ?
N3 C13 C12 122.2(9) . . ?
N3 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
O5 N12 O6 124.9(12) . . ?
O5 N12 C39 118.5(12) . . ?
O6 N12 C39 116.5(13) . . ?
N10 C45 H45 118.7 . . ?
N10 C45 C44 122.6(9) . . ?
C44 C45 H45 118.7 . . ?
C11 C10 H10 121.2 . . ?
C9 C10 C11 117.7(9) . . ?
C9 C10 H10 121.2 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.9(10) . . ?
C53 C52 H52 119.6 . . ?
C51 C56 H56 120.0 . . ?
C51 C56 C55 120.0(9) . . ?
C55 C56 H56 120.0 . . ?
N6 C29 C30 121.7(8) . . ?
N6 C29 H29 119.1 . . ?
C30 C29 H29 119.1 . . ?
N13 C46 C47 123.6(9) . . ?
N13 C46 H46 118.2 . . ?
C47 C46 H46 118.2 . . ?
N15 C59 C60 123.1(9) . . ?
N15 C59 H59 118.4 . . ?
C60 C59 H59 118.4 . . ?
C25 C24 N8 117.0(9) . . ?
C23 C24 N8 119.3(10) . . ?
C23 C24 C25 123.7(10) . . ?
C54 C55 C56 117.4(10) . . ?
C54 C55 H55 121.3 . . ?
C56 C55 H55 121.3 . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.6(9) . . ?
C20 C19 H19 120.7 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 H38 120.5 . . ?
C39 C38 C37 119.1(11) . . ?
C36 C37 C38 120.0(11) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C41 C40 H40 121.1 . . ?
C39 C40 C41 117.7(11) . . ?
C39 C40 H40 121.1 . . ?
N11 C44 C45 121.7(9) . . ?
N11 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
F5 C62 S2 110.8(8) . . ?
F6 C62 S2 111.6(8) . . ?
F6 C62 F5 108.5(10) . . ?
F6 C62 F4 108.9(10) . . ?
F4 C62 S2 111.4(8) . . ?
F4 C62 F5 105.4(9) . . ?
F7 C034 S3 110.6(8) . . ?
F7 C034 F9 108.0(11) . . ?
F9 C034 S3 110.6(8) . . ?
F8 C034 S3 111.9(9) . . ?
F8 C034 F7 108.1(10) . . ?
F8 C034 F9 107.5(10) . . ?
C38 C39 N12 118.8(12) . . ?
C40 C39 N12 117.9(12) . . ?
C40 C39 C38 123.2(11) . . ?
C67 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C69 C67 C66 120.0 . . ?
C69 C67 H67 120.0 . . ?
C67 C69 H69 120.0 . . ?
C67 C69 C68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C69 C68 C70 120.0 . . ?
C70 C68 H68 120.0 . . ?
C68 C70 H70 120.0 . . ?
C65 C70 C68 120.0 . . ?
C65 C70 H70 120.0 . . ?
C66 C65 H65 120.0 . . ?
C70 C65 C66 120.0 . . ?
C70 C65 H65 120.0 . . ?
F3 C61 S1 110.4(11) . . ?
F2 C61 S1 112.3(10) . . ?
F2 C61 F3 107.3(11) . . ?
F1 C61 S1 113.9(10) . . ?
F1 C61 F3 104.6(12) . . ?
F1 C61 F2 107.9(13) . . ?
O23 C84 C83 121.0(17) . . ?
O23 C84 C85 121.4(19) . . ?
C83 C84 C85 117.3(16) . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O22 C86 C90 116.7(16) . . ?
O22 C86 C88 123(2) . . ?
O22 C86 C89 110(3) . . ?
O22 C86 C87 107(3) . . ?
C88 C86 C90 119(2) . . ?
C89 C86 C87 123(6) . . ?
C86 C90 H90A 109.5 . . ?
C86 C90 H90B 109.5 . . ?
C86 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C75 C76 H76 120.0 . . ?
C75 C76 C71 120.0 . . ?
C71 C76 H76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C76 C71 H71 120.0 . . ?
C72 C71 C76 120.0 . . ?
C72 C71 H71 120.0 . . ?
C86 C88 H88A 109.5 . . ?
C86 C88 H88B 109.5 . . ?
C86 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 C89 H89A 109.5 . . ?
C86 C89 H89B 109.5 . . ?
C86 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C81 C80 H80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C81 H81 120.0 . . ?
C80 C81 C82 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C77 120.0 . . ?
C77 C82 H82 120.0 . . ?
C82 C77 H77 120.0 . . ?
C78 C77 C82 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C78 C79 C80 120.0 . . ?
C78 C79 H79 120.0 . . ?
O19 S4 C0AA 103.4(2) . . ?
O1A S4 O19 115.5 . . ?
O1A S4 C0AA 101.91(19) . . ?
O1B S4 O19 116.8(9) . . ?
O1B S4 O1A 102.2(9) . . ?
O1B S4 C0AA 116.5(10) . . ?
F10 C0AA S4 116.3(5) . . ?
F11 C0AA S4 118.8(4) . . ?
F11 C0AA F10 101.4(5) . . ?
F11 C0AA F12 101.4(5) . . ?
F12 C0AA S4 116.4(5) . . ?
F12 C0AA F10 99.4(4) . . ?
O19 S0AA C1AA 90.6(12) . . ?
O1AA S0AA O19 121.5(11) . . ?
O1AA S0AA C1AA 102.7(17) . . ?
O1B S0AA O19 122.8(10) . . ?
O1B S0AA O1AA 110.7(13) . . ?
O1B S0AA C1AA 99.9(13) . . ?
F1AA C1AA S0AA 110.6(17) . . ?
F1AA C1AA F23 93(2) . . ?
F23 C1AA S0AA 101.9(18) . . ?
F14 C1AA S0AA 124(3) . . ?
F14 C1AA F1AA 108(3) . . ?
F14 C1AA F23 115(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1872472'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;
_audit_creation_date             2018-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 Cu2 N8 O14 S2, 2(C H4 O), 0.67(H2 O)'
_chemical_formula_sum            'C34 H37.34 Cu2 N8 O16.67 S2'
_chemical_formula_weight         1015.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5980(4)
_cell_length_b                   10.5330(5)
_cell_length_c                   13.8045(7)
_cell_angle_alpha                69.674(4)
_cell_angle_beta                 87.047(4)
_cell_angle_gamma                74.857(4)
_cell_volume                     999.07(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2446
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.451
_cell_measurement_theta_min      3.417
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.815
_exptl_absorpt_coefficient_mu    3.044
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0762 before and 0.0589 after correction. The Ratio of minimum to maximum transmission is 0.7699. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             521
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8955
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.981
_diffrn_reflns_theta_min         3.417
_diffrn_ambient_temperature      99.94
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'standard sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2864
_reflns_number_total             3634
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX 3 (Bruker, 2016) '
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3634
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0636
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1280P)²+0.0330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1681
_refine_ls_wR_factor_ref         0.1826
_refine_special_details          ?
_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, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O3-H3
 0.87 with sigma of 0.01
 C16-H3
 1.902424 with sigma of 0.02
 Cu1-H3
 2.844496 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O9, C18
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: O9(0.33333) H9A(0.33333) C18(0.33333) H18A(0.33333) H18B(0.33333)
 H18C(0.33333) O8(0.667) H8(0.667) C17(0.667) H17A(0.667) H17B(0.667)
 H17C(0.667) O10(0.33333) H10A(0.33333) H10B(0.33333)
6.a Free rotating group:
 O10(H10A,H10B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15)
6.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C17(H17A,H17B,H17C)
6.d Idealised tetrahedral OH refined as rotating group:
 O9(H9A), O8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.33446(9) 0.82765(6) 0.55435(5) 0.0262(2) Uani 1 1 d D . . . .
S1 S 0.28723(14) 1.15119(10) 0.43671(8) 0.0266(3) Uani 1 1 d . . . . .
O1 O 0.8456(6) 0.0207(4) 1.0794(3) 0.0480(9) Uani 1 1 d . . . . .
O2 O 0.8366(8) -0.1897(4) 1.0989(3) 0.0601(12) Uani 1 1 d . . . . .
O3 O 0.1286(5) 0.8400(3) 0.6750(3) 0.0328(7) Uani 1 1 d D . . . .
H3 H 0.020(3) 0.827(6) 0.6684(19) 0.049 Uiso 1 1 d DR . . . .
O4 O 0.2286(4) 1.0194(3) 0.4659(3) 0.0313(7) Uani 1 1 d . . . . .
O5 O 0.1507(5) 1.2563(3) 0.3588(3) 0.0341(7) Uani 1 1 d . . . A 2
O6 O 0.4680(4) 1.1278(3) 0.3885(2) 0.0290(7) Uani 1 1 d . . . . .
O7 O 0.3032(4) 1.1934(3) 0.5245(3) 0.0323(7) Uani 1 1 d . . . . .
N1 N 0.4253(5) 0.6208(4) 0.6313(3) 0.0271(7) Uani 1 1 d . . . . .
N2 N 0.1987(5) 0.7541(4) 0.4723(3) 0.0261(7) Uani 1 1 d . . . . .
N3 N 0.0575(6) 0.6253(4) 0.3623(3) 0.0315(8) Uani 1 1 d . . . . .
N4 N 0.8052(7) -0.0644(5) 1.0483(3) 0.0409(10) Uani 1 1 d . . . . .
C1 C 0.5348(7) 0.5655(5) 0.7162(4) 0.0319(9) Uani 1 1 d . . . . .
H1 H 0.5814 0.6254 0.7398 0.038 Uiso 1 1 calc R . . . .
C2 C 0.5819(7) 0.4237(5) 0.7702(4) 0.0326(10) Uani 1 1 d . . . . .
H2 H 0.6626 0.3869 0.8294 0.039 Uiso 1 1 calc R . . . .
C3 C 0.5123(6) 0.3331(5) 0.7389(3) 0.0287(9) Uani 1 1 d . . . . .
C4 C 0.3972(6) 0.3921(5) 0.6505(3) 0.0274(9) Uani 1 1 d . . . . .
H4 H 0.3476 0.3343 0.6262 0.033 Uiso 1 1 calc R . . . .
C5 C 0.3551(6) 0.5362(5) 0.5980(3) 0.0267(9) Uani 1 1 d . . . . .
C6 C 0.5684(6) 0.1785(5) 0.7974(3) 0.0282(9) Uani 1 1 d . . . . .
C7 C 0.6544(7) 0.1286(5) 0.8949(4) 0.0322(10) Uani 1 1 d . . . . .
H7 H 0.6725 0.1923 0.9257 0.039 Uiso 1 1 calc R . . . .
C8 C 0.7134(7) -0.0143(5) 0.9466(4) 0.0333(10) Uani 1 1 d . . . . .
C9 C 0.6878(7) -0.1124(5) 0.9061(4) 0.0339(10) Uani 1 1 d . . . . .
H9 H 0.7284 -0.2102 0.9433 0.041 Uiso 1 1 calc R . . . .
C10 C 0.6006(7) -0.0616(5) 0.8096(4) 0.0340(10) Uani 1 1 d . . . . .
H10 H 0.5802 -0.1261 0.7802 0.041 Uiso 1 1 calc R . . . .
C11 C 0.5422(7) 0.0812(5) 0.7544(4) 0.0321(10) Uani 1 1 d . . . . .
H11 H 0.4846 0.1133 0.6877 0.039 Uiso 1 1 calc R . . . .
C12 C 0.2369(6) 0.6115(5) 0.5041(3) 0.0273(9) Uani 1 1 d . . . . .
C13 C 0.1661(6) 0.5504(5) 0.4468(3) 0.0287(9) Uani 1 1 d . . . . .
H13 H 0.1958 0.4510 0.4685 0.034 Uiso 1 1 calc R . . . .
C14 C 0.0192(7) 0.7634(5) 0.3357(4) 0.0315(9) Uani 1 1 d . . . . .
H14 H -0.0600 0.8198 0.2769 0.038 Uiso 1 1 calc R . . . .
C15 C 0.0896(6) 0.8297(5) 0.3901(3) 0.0289(9) Uani 1 1 d . . . . .
H15 H 0.0590 0.9292 0.3679 0.035 Uiso 1 1 calc R . . . .
C16 C 0.1722(8) 0.7897(7) 0.7830(4) 0.0487(13) Uani 1 1 d D . . . .
H16A H 0.2823 0.8150 0.7950 0.073 Uiso 1 1 calc GR . . . .
H16B H 0.1939 0.6874 0.8103 0.073 Uiso 1 1 calc GR . . . .
H16C H 0.0704 0.8318 0.8180 0.073 Uiso 1 1 calc GR . . . .
O9 O 0.495(4) 0.4113(19) 1.0113(14) 0.067(5) Uani 0.3333 1 d . U P B -1
H9A H 0.3905 0.4158 1.0358 0.100 Uiso 0.3333 1 calc GR . P B -1
C18 C 0.536(6) 0.539(3) 0.990(3) 0.063(6) Uani 0.3333 1 d . U P B -1
H18A H 0.6548 0.5347 0.9581 0.094 Uiso 0.3333 1 calc GR . P B -1
H18B H 0.5405 0.5576 1.0541 0.094 Uiso 0.3333 1 calc GR . P B -1
H18C H 0.4418 0.6133 0.9419 0.094 Uiso 0.3333 1 calc GR . P B -1
O8 O -0.1614(13) 0.6038(8) 0.8542(7) 0.073(2) Uani 0.667 1 d . . P C -1
H8 H -0.1387 0.6639 0.7999 0.110 Uiso 0.667 1 calc GR . P C -1
C17 C -0.0276(17) 0.4780(12) 0.8736(13) 0.071(3) Uani 0.667 1 d . . P C -1
H17A H -0.0379 0.4380 0.8204 0.106 Uiso 0.667 1 calc GR . P C -1
H17B H -0.0439 0.4121 0.9417 0.106 Uiso 0.667 1 calc GR . P C -1
H17C H 0.0933 0.4953 0.8724 0.106 Uiso 0.667 1 calc GR . P C -1
O10 O -0.002(3) 0.5037(15) 0.8017(12) 0.064(4) Uani 0.3333 1 d . . P D 2
H10A H -0.0105 0.5878 0.7579 0.097 Uiso 0.3333 1 d G . P D 2
H10B H -0.0382 0.4547 0.7710 0.097 Uiso 0.3333 1 d G . P D 2


_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
Cu1 O3 2.239(3) . ?
Cu1 O4 1.938(3) . ?
Cu1 O6 1.960(3) 2_676 ?
Cu1 N1 2.008(4) . ?
Cu1 N2 2.023(4) . ?
S1 O4 1.484(3) . ?
S1 O5 1.465(4) . ?
S1 O6 1.494(3) . ?
S1 O7 1.448(3) . ?
O1 N4 1.227(6) . ?
O2 N4 1.224(6) . ?
O3 H3 0.883(10) . ?
O3 C16 1.423(6) . ?
O6 Cu1 1.960(3) 2_676 ?
N1 C1 1.334(6) . ?
N1 C5 1.359(6) . ?
N2 C12 1.365(6) . ?
N2 C15 1.317(6) . ?
N3 C13 1.336(6) . ?
N3 C14 1.325(6) . ?
N4 C8 1.459(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.374(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(7) . ?
C3 C4 1.392(7) . ?
C3 C6 1.498(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(6) . ?
C5 C12 1.466(7) . ?
C6 C7 1.391(7) . ?
C6 C11 1.407(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(7) . ?
C8 C9 1.392(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.381(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.392(7) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O9 H9A 0.8400 . ?
O9 C18 1.38(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O8 H8 0.8400 . ?
O8 C17 1.392(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O10 H10A 0.8702 . ?
O10 H10B 0.8695 . ?

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
O4 Cu1 O3 92.92(13) . . ?
O4 Cu1 O6 94.57(13) . 2_676 ?
O4 Cu1 N1 171.40(15) . . ?
O4 Cu1 N2 91.29(15) . . ?
O6 Cu1 O3 99.72(13) 2_676 . ?
O6 Cu1 N1 93.37(14) 2_676 . ?
O6 Cu1 N2 161.53(14) 2_676 . ?
N1 Cu1 O3 88.98(14) . . ?
N1 Cu1 N2 80.15(15) . . ?
N2 Cu1 O3 97.45(13) . . ?
O4 S1 O6 107.81(18) . . ?
O5 S1 O4 105.60(19) . . ?
O5 S1 O6 109.3(2) . . ?
O7 S1 O4 112.6(2) . . ?
O7 S1 O5 111.9(2) . . ?
O7 S1 O6 109.49(19) . . ?
Cu1 O3 H3 120.3(17) . . ?
C16 O3 Cu1 124.2(3) . . ?
C16 O3 H3 106.3(17) . . ?
S1 O4 Cu1 134.0(2) . . ?
S1 O6 Cu1 116.82(18) . 2_676 ?
C1 N1 Cu1 124.0(3) . . ?
C1 N1 C5 119.6(4) . . ?
C5 N1 Cu1 116.1(3) . . ?
C12 N2 Cu1 114.5(3) . . ?
C15 N2 Cu1 126.3(3) . . ?
C15 N2 C12 119.0(4) . . ?
C14 N3 C13 116.3(4) . . ?
O1 N4 C8 118.7(4) . . ?
O2 N4 O1 123.2(5) . . ?
O2 N4 C8 118.1(4) . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.5(4) . . ?
C2 C1 H1 119.3 . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.7(5) . . ?
C3 C2 H2 119.6 . . ?
C2 C3 C6 119.9(4) . . ?
C4 C3 C2 117.3(4) . . ?
C4 C3 C6 122.7(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(4) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.1(4) . . ?
N1 C5 C12 113.6(4) . . ?
C4 C5 C12 125.3(4) . . ?
C7 C6 C3 119.7(4) . . ?
C7 C6 C11 118.8(4) . . ?
C11 C6 C3 121.5(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.5(4) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 N4 118.7(4) . . ?
C7 C8 C9 122.8(5) . . ?
C9 C8 N4 118.6(4) . . ?
C8 C9 H9 121.4 . . ?
C10 C9 C8 117.2(4) . . ?
C10 C9 H9 121.4 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.7(4) . . ?
C11 C10 H10 119.1 . . ?
C6 C11 H11 120.0 . . ?
C10 C11 C6 120.0(4) . . ?
C10 C11 H11 120.0 . . ?
N2 C12 C5 115.2(4) . . ?
N2 C12 C13 119.1(4) . . ?
C13 C12 C5 125.7(4) . . ?
N3 C13 C12 122.7(4) . . ?
N3 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
N3 C14 H14 118.5 . . ?
N3 C14 C15 123.0(4) . . ?
C15 C14 H14 118.5 . . ?
N2 C15 C14 119.8(4) . . ?
N2 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 O9 H9A 109.5 . . ?
O9 C18 H18A 109.5 . . ?
O9 C18 H18B 109.5 . . ?
O9 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 O8 H8 109.5 . . ?
O8 C17 H17A 109.5 . . ?
O8 C17 H17B 109.5 . . ?
O8 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H10A O10 H10B 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ccl44
_database_code_depnum_ccdc_archive 'CCDC 1872464'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;
_audit_creation_date             2018-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C63 H40 Ag4 F9 N16 O17 S3, C Cl4, C F3 O3 S, 4(C3 H6 O)'
_chemical_formula_sum            'C77 H60 Ag4 Cl4 F12 N16 O24 S4'
_chemical_formula_weight         2522.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5434(4)
_cell_length_b                   15.3059(5)
_cell_length_c                   25.2934(8)
_cell_angle_alpha                103.3030(10)
_cell_angle_beta                 93.6400(10)
_cell_angle_gamma                93.3890(10)
_cell_volume                     4702.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.781
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0502 before and 0.0396 after correction. The Ratio of minimum to maximum transmission is 0.8914. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2508
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            66530
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.394
_diffrn_reflns_theta_min         1.426
_diffrn_ambient_temperature      99.93
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker PHOTON 50'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'standard sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16695
_reflns_number_total             23507
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX 3 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.774
_refine_diff_density_min         -2.414
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1431
_refine_ls_number_reflns         23507
_refine_ls_number_restraints     236
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²+26.4210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1849
_refine_special_details          ?
_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, All Cl(H,H) groups
2. Restrained distances
 F2-F3
 2 with sigma of 0.01
 S2-O19
 1.4 with sigma of 0.02
 C16-H16
 0.95 with sigma of 0.01
 C31-H31
 0.95 with sigma of 0.01
 C72-C73 \\sim C74-C73
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C67) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O25) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(F12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C74) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F4) = Uanis(F3)
Uanis(C73) = Uanis(C70)
Uanis(O28) = Uanis(O23)
Uanis(C69) = Uanis(C74)
Uanis(Cl3B) = Uanis(Cl2B) = Uanis(Cl4B) = Uanis(Cl1A) = Uanis(Cl3A) =
Uanis(Cl2A) = Uanis(Cl4A)
4. Rigid body (RIGU) restrains
 F1, F2, F3, C61
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 S4, F14, F17, F18, O23, O24, O25, C67
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 S6, F10, F11, F12, O26, O27, O28, C68
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C69, C70, C71
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C72, C73, C74
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 S5, F13, F15, F16, O20, O21, O22, C66
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(Cl2B)=Sof(Cl3B)=Sof(Cl4B)=1-FVAR(1)
 Sof(Cl2A)=Sof(Cl3A)=Sof(Cl4A)=FVAR(1)
 Fixed Sof: F1(0.33333) F2(0.33333) F3(0.33333) F4(0.6667) F5(0.6667)
 F6(0.6667) O10(0.33333) O11(0.6667) O12(0.6667) O13(0.33333) C61(0.33333)
 C62(0.6667) S6(0.25) F10(0.25) F11(0.25) F12(0.25) O26(0.25) O27(0.25)
 O28(0.25) C68(0.25) S4(0.25) F14(0.25) F17(0.25) F18(0.25) O23(0.25) O24(0.25)
 O25(0.25) C67(0.25) S5(0.5) F13(0.5) F15(0.5) F16(0.5) O20(0.5) O21(0.5)
 O22(0.5) C66(0.5) C69(0.6667) H69A(0.6667) H69B(0.6667) H69C(0.6667)
 C70(0.6667) C71(0.6667) H71A(0.6667) H71B(0.6667) H71C(0.6667) C72(0.33333)
 H72A(0.33333) H72B(0.33333) H72C(0.33333) C73(0.33333) C74(0.33333)
 H74A(0.33333) H74B(0.33333) H74C(0.33333)
6.a Free rotating group:
 S6(F10,F11,F12,O26,O27,O28,C68), S4(F14,F17,F18,O23,O24,O25,C67), S5(F13,F15,
 F16,O20,O21,O22,C66)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C12(H12), C14(H14), C15(H15),
 C17(H17), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C32(H32), C34(H34), C37(H37), C38(H38), C40(H40), C41(H41),
 C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C52(H52), C53(H53),
  C55(H55), C56(H56), C58(H58), C59(H59), C60(H60)
6.c Idealised Me refined as rotating group:
 C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C74(H74A,H74B,
 H74C), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,
 H83B,H83C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.87347(4) 0.45906(3) 0.52354(2) 0.03485(12) Uani 1 1 d . . . . .
Ag2 Ag 0.66340(5) 0.32774(3) 0.24172(2) 0.04418(14) Uani 1 1 d . . . . .
Ag3 Ag 0.24865(3) 0.06905(3) 0.03767(2) 0.02510(10) Uani 1 1 d . . . . .
Ag4 Ag -0.09412(5) 0.39611(3) 0.19399(2) 0.04437(14) Uani 1 1 d . . . . .
S1 S -0.30085(14) 0.35766(11) 0.08145(6) 0.0390(3) Uani 1 1 d . . . . .
S2 S 0.81693(13) 0.13606(10) 0.21438(7) 0.0382(3) Uani 1 1 d D . . . .
F1 F -0.3966(15) 0.4257(11) 0.0107(6) 0.073(4) Uani 0.3333 1 d . U P A 2
F2 F -0.4560(16) 0.4583(11) 0.0912(7) 0.092(4) Uani 0.3333 1 d D U P A 2
F3 F -0.326(2) 0.5289(17) 0.0792(11) 0.093(3) Uani 0.3333 1 d D U P A 2
F4 F -0.2855(12) 0.5178(8) 0.0642(5) 0.093(3) Uani 0.6667 1 d . . P B 1
F5 F -0.1484(11) 0.4575(9) 0.0580(4) 0.142(6) Uani 0.6667 1 d . . P B 1
F6 F -0.2771(12) 0.4206(7) -0.0053(4) 0.129(5) Uani 0.6667 1 d . . P B 1
F19 F 0.9169(4) 0.1249(3) 0.30576(18) 0.0622(12) Uani 1 1 d . . . . .
F20 F 0.9167(4) 0.0059(3) 0.2415(2) 0.0576(11) Uani 1 1 d . . . . .
F21 F 1.0172(3) 0.1236(4) 0.2402(3) 0.0834(19) Uani 1 1 d . . . . .
O1 O 1.1926(3) -0.1159(3) 0.57538(19) 0.0400(10) Uani 1 1 d . . . . .
O2 O 1.3373(3) -0.0989(3) 0.62928(19) 0.0387(10) Uani 1 1 d . . . . .
O3 O 0.5750(4) 1.0514(3) 0.47185(19) 0.0393(10) Uani 1 1 d . . . . .
O4 O 0.4255(4) 1.0345(3) 0.4207(2) 0.0458(11) Uani 1 1 d . . . . .
O5 O 0.9724(4) -0.3429(4) 0.0537(3) 0.0628(16) Uani 1 1 d . . . . .
O6 O 1.0009(4) -0.2621(4) 0.1359(2) 0.0512(13) Uani 1 1 d . . . . .
O7 O -0.4980(4) 0.2520(4) -0.1788(2) 0.0562(14) Uani 1 1 d . . . . .
O8 O -0.5305(4) 0.1091(4) -0.2105(2) 0.0519(13) Uani 1 1 d . . . . .
O9 O -0.2683(4) 0.3937(3) 0.13892(19) 0.0458(11) Uani 1 1 d . . . . .
O10 O -0.3660(16) 0.2822(12) 0.0705(7) 0.068(5) Uani 0.3333 1 d . . P C 2
O11 O -0.4191(6) 0.3494(7) 0.0685(3) 0.060(2) Uani 0.6667 1 d . . P C 1
O12 O -0.2505(6) 0.2825(6) 0.0538(3) 0.054(2) Uani 0.6667 1 d . . P C 1
O13 O -0.2023(16) 0.3511(18) 0.0506(8) 0.077(6) Uani 0.3333 1 d . . P C 2
O17 O 0.7223(4) 0.0968(5) 0.2306(4) 0.088(2) Uani 1 1 d . . . . .
O18 O 0.8359(7) 0.1019(4) 0.1590(2) 0.093(3) Uani 1 1 d . . . . .
O19 O 0.8327(4) 0.2323(3) 0.23240(18) 0.0402(10) Uani 1 1 d D . . . .
N1 N 1.0965(4) 0.4518(3) 0.77270(17) 0.0235(9) Uani 1 1 d . . . . .
N2 N 1.0475(4) 0.5701(3) 0.70981(17) 0.0244(9) Uani 1 1 d . . . . .
N3 N 0.9412(4) 0.5061(3) 0.60707(17) 0.0234(9) Uani 1 1 d . . . . .
N4 N 1.2536(4) -0.0720(3) 0.6136(2) 0.0288(10) Uani 1 1 d . . . . .
N5 N 0.6700(3) 0.4841(3) 0.27528(17) 0.0236(9) Uani 1 1 d . . . . .
N6 N 0.7136(4) 0.3593(3) 0.33415(17) 0.0243(9) Uani 1 1 d . . . . .
N7 N 0.8064(4) 0.4150(3) 0.44018(18) 0.0263(9) Uani 1 1 d . . . . .
N8 N 0.5096(4) 1.0069(3) 0.4357(2) 0.0344(11) Uani 1 1 d . . . . .
N9 N 0.3915(3) -0.0097(3) 0.04643(17) 0.0227(9) Uani 1 1 d . . . . .
N10 N 0.3949(4) 0.1719(3) 0.09147(19) 0.0288(10) Uani 1 1 d . . . . .
N11 N 0.5416(4) 0.2542(3) 0.1779(2) 0.0342(11) Uani 1 1 d . . . . .
N12 N 0.9467(4) -0.2861(4) 0.0929(3) 0.0443(14) Uani 1 1 d . . . . .
N13 N 0.0937(3) 0.0799(3) -0.00938(17) 0.0217(8) Uani 1 1 d . . . . .
N14 N 0.1321(4) 0.1600(3) 0.09937(18) 0.0261(9) Uani 1 1 d . . . . .
N15 N 0.0095(4) 0.2946(3) 0.15079(19) 0.0338(11) Uani 1 1 d . . . . .
N16 N -0.4755(4) 0.1746(4) -0.1835(2) 0.0374(12) Uani 1 1 d . . . . .
C1 C 1.0769(4) 0.4187(3) 0.71852(19) 0.0192(9) Uani 1 1 d . . . . .
C2 C 1.0987(4) 0.3327(3) 0.6922(2) 0.0197(9) Uani 1 1 d . . . . .
H2 H 1.0832 0.3123 0.6539 0.024 Uiso 1 1 calc R . . . .
C3 C 1.1435(4) 0.2760(3) 0.7222(2) 0.0203(9) Uani 1 1 d . . . . .
C4 C 1.1637(4) 0.3104(4) 0.7784(2) 0.0257(11) Uani 1 1 d . . . . .
H4 H 1.1940 0.2744 0.8006 0.031 Uiso 1 1 calc R . . . .
C5 C 1.1389(5) 0.3977(4) 0.8015(2) 0.0274(11) Uani 1 1 d . . . . .
H5 H 1.1530 0.4200 0.8397 0.033 Uiso 1 1 calc R . . . .
C6 C 1.1707(4) 0.1848(3) 0.6949(2) 0.0215(10) Uani 1 1 d . . . . .
C7 C 1.1119(4) 0.1374(4) 0.6466(2) 0.0250(11) Uani 1 1 d . . . . .
H7 H 1.0538 0.1639 0.6320 0.030 Uiso 1 1 calc R . . . .
C8 C 1.1377(4) 0.0529(4) 0.6202(2) 0.0265(11) Uani 1 1 d . . . . .
H8 H 1.0973 0.0204 0.5879 0.032 Uiso 1 1 calc R . . . .
C9 C 1.2245(4) 0.0163(3) 0.6420(2) 0.0246(10) Uani 1 1 d . . . . .
C10 C 1.2844(4) 0.0607(4) 0.6894(2) 0.0254(11) Uani 1 1 d . . . . .
H10 H 1.341(5) 0.030(4) 0.704(3) 0.030 Uiso 1 1 d R . . . .
C11 C 1.2561(4) 0.1447(4) 0.7161(2) 0.0236(10) Uani 1 1 d . . . . .
H11 H 1.294(5) 0.178(4) 0.744(3) 0.028 Uiso 1 1 d R . . . .
C12 C 0.9771(4) 0.4497(3) 0.6358(2) 0.0222(10) Uani 1 1 d . . . . .
H12 H 0.9649 0.3867 0.6212 0.027 Uiso 1 1 calc R . . . .
C13 C 1.0322(4) 0.4813(3) 0.68714(19) 0.0193(9) Uani 1 1 d . . . . .
C14 C 1.0083(5) 0.6257(4) 0.6817(2) 0.0293(12) Uani 1 1 d . . . . .
H14 H 1.0164 0.6887 0.6974 0.035 Uiso 1 1 calc R . . . .
C15 C 0.9554(5) 0.5952(4) 0.6299(2) 0.0283(11) Uani 1 1 d . . . . .
H15 H 0.9295 0.6372 0.6107 0.034 Uiso 1 1 calc R . . . .
C16 C 0.6294(5) 0.5406(4) 0.2477(2) 0.0291(12) Uani 1 1 d D . . . .
C17 C 0.5983(4) 0.6245(4) 0.2720(2) 0.0282(11) Uani 1 1 d . . . . .
H17 H 0.5692 0.6618 0.2503 0.034 Uiso 1 1 calc R . . . .
C18 C 0.6101(4) 0.6542(4) 0.3289(2) 0.0238(10) Uani 1 1 d . . . . .
C19 C 0.6517(4) 0.5946(4) 0.3578(2) 0.0227(10) Uani 1 1 d . . . . .
H19 H 0.6604 0.6111 0.3965 0.027 Uiso 1 1 calc R . . . .
C20 C 0.6802(4) 0.5118(4) 0.3300(2) 0.0224(10) Uani 1 1 d . . . . .
C21 C 0.5809(4) 0.7445(4) 0.3572(2) 0.0241(10) Uani 1 1 d . . . . .
C22 C 0.4981(4) 0.7862(4) 0.3355(2) 0.0285(11) Uani 1 1 d . . . . .
H22 H 0.4585 0.7554 0.3025 0.034 Uiso 1 1 calc R . . . .
C23 C 0.4731(4) 0.8717(4) 0.3613(2) 0.0302(12) Uani 1 1 d . . . . .
H23 H 0.4166 0.8998 0.3465 0.036 Uiso 1 1 calc R . . . .
C24 C 0.5326(4) 0.9152(4) 0.4092(2) 0.0291(11) Uani 1 1 d . . . . .
C25 C 0.6152(4) 0.8759(4) 0.4320(2) 0.0289(11) Uani 1 1 d . . . . .
H25 H 0.6550 0.9073 0.4648 0.035 Uiso 1 1 calc R . . . .
C26 C 0.6383(4) 0.7905(4) 0.4061(2) 0.0271(11) Uani 1 1 d . . . . .
H26 H 0.6938 0.7622 0.4216 0.033 Uiso 1 1 calc R . . . .
C27 C 0.7238(4) 0.4465(3) 0.3596(2) 0.0204(10) Uani 1 1 d . . . . .
C28 C 0.7720(4) 0.4742(3) 0.4126(2) 0.0242(10) Uani 1 1 d . . . . .
H28 H 0.7807 0.5367 0.4295 0.029 Uiso 1 1 calc R . . . .
C29 C 0.7927(5) 0.3270(4) 0.4149(2) 0.0313(12) Uani 1 1 d . . . . .
H29 H 0.8137 0.2831 0.4339 0.038 Uiso 1 1 calc R . . . .
C30 C 0.7485(4) 0.2995(4) 0.3615(2) 0.0285(11) Uani 1 1 d . . . . .
H30 H 0.7428 0.2373 0.3440 0.034 Uiso 1 1 calc R . . . .
C31 C 0.3941(4) -0.0970(4) 0.0209(2) 0.0263(11) Uani 1 1 d D . . . .
C32 C 0.4794(4) -0.1470(4) 0.0285(2) 0.0282(11) Uani 1 1 d . . . . .
H32 H 0.4775 -0.2087 0.0100 0.034 Uiso 1 1 calc R . . . .
C33 C 0.5682(4) -0.1070(4) 0.0633(2) 0.0255(11) Uani 1 1 d . . . . .
C34 C 0.5669(4) -0.0167(4) 0.0888(2) 0.0237(10) Uani 1 1 d . . . . .
H34 H 0.6269 0.0135 0.1121 0.028 Uiso 1 1 calc R . . . .
C35 C 0.4767(4) 0.0302(4) 0.0804(2) 0.0226(10) Uani 1 1 d . . . . .
C36 C 0.6629(4) -0.1570(4) 0.0721(2) 0.0273(11) Uani 1 1 d . . . . .
C37 C 0.6887(5) -0.2295(4) 0.0319(3) 0.0334(13) Uani 1 1 d . . . . .
H37 H 0.6428 -0.2495 -0.0006 0.040 Uiso 1 1 calc R . . . .
C38 C 0.7820(5) -0.2735(4) 0.0387(3) 0.0388(14) Uani 1 1 d . . . . .
H38 H 0.7998 -0.3229 0.0113 0.047 Uiso 1 1 calc R . . . .
C39 C 0.8466(5) -0.2432(4) 0.0860(3) 0.0347(13) Uani 1 1 d . . . . .
C40 C 0.8218(5) -0.1719(4) 0.1278(3) 0.0345(13) Uani 1 1 d . . . . .
H40 H 0.8674 -0.1529 0.1604 0.041 Uiso 1 1 calc R . . . .
C41 C 0.7298(4) -0.1298(4) 0.1205(2) 0.0290(12) Uani 1 1 d . . . . .
H41 H 0.7114 -0.0817 0.1486 0.035 Uiso 1 1 calc R . . . .
C42 C 0.4717(4) 0.1257(4) 0.1085(2) 0.0244(10) Uani 1 1 d . . . . .
C43 C 0.5453(5) 0.1678(4) 0.1524(2) 0.0316(12) Uani 1 1 d . . . . .
H43 H 0.5991 0.1340 0.1643 0.038 Uiso 1 1 calc R . . . .
C44 C 0.4647(5) 0.2993(4) 0.1602(2) 0.0358(13) Uani 1 1 d . . . . .
H44 H 0.4600 0.3610 0.1772 0.043 Uiso 1 1 calc R . . . .
C45 C 0.3916(4) 0.2570(4) 0.1173(2) 0.0312(12) Uani 1 1 d . . . . .
H45 H 0.3368 0.2907 0.1060 0.037 Uiso 1 1 calc R . . . .
C46 C 0.0705(4) 0.0345(3) -0.0617(2) 0.0222(10) Uani 1 1 d . . . . .
H46 H 0.1181 -0.0080 -0.0780 0.027 Uiso 1 1 calc R . . . .
C47 C -0.0200(4) 0.0473(3) -0.0927(2) 0.0229(10) Uani 1 1 d . . . . .
H47 H -0.0334 0.0142 -0.1294 0.028 Uiso 1 1 calc R . . . .
C48 C -0.0908(4) 0.1086(3) -0.0697(2) 0.0221(10) Uani 1 1 d . . . . .
C49 C -0.0679(4) 0.1543(3) -0.0150(2) 0.0223(10) Uani 1 1 d . . . . .
H49 H -0.1153 0.1960 0.0024 0.027 Uiso 1 1 calc R . . . .
C50 C 0.0242(4) 0.1384(3) 0.0137(2) 0.0221(10) Uani 1 1 d . . . . .
C51 C -0.1883(4) 0.1267(4) -0.1007(2) 0.0225(10) Uani 1 1 d . . . . .
C52 C -0.2258(4) 0.2129(4) -0.0899(2) 0.0268(11) Uani 1 1 d . . . . .
H52 H -0.1872 0.2607 -0.0637 0.032 Uiso 1 1 calc R . . . .
C53 C -0.3198(4) 0.2288(4) -0.1176(2) 0.0304(12) Uani 1 1 d . . . . .
H53 H -0.3457 0.2871 -0.1108 0.036 Uiso 1 1 calc R . . . .
C54 C -0.3744(4) 0.1574(4) -0.1552(2) 0.0283(12) Uani 1 1 d . . . . .
C55 C -0.3391(4) 0.0728(4) -0.1674(2) 0.0283(12) Uani 1 1 d . . . . .
H55 H -0.3782 0.0258 -0.1939 0.034 Uiso 1 1 calc R . . . .
C56 C -0.2442(4) 0.0569(4) -0.1402(2) 0.0247(10) Uani 1 1 d . . . . .
H56 H -0.2177 -0.0011 -0.1485 0.030 Uiso 1 1 calc R . . . .
C57 C 0.0498(4) 0.1857(3) 0.0722(2) 0.0237(10) Uani 1 1 d . . . . .
C58 C -0.0114(5) 0.2530(4) 0.0981(2) 0.0372(14) Uani 1 1 d . . . . .
H58 H -0.0697 0.2700 0.0778 0.045 Uiso 1 1 calc R . . . .
C59 C 0.0921(5) 0.2692(4) 0.1776(2) 0.0292(12) Uani 1 1 d . . . . .
H59 H 0.1094 0.2975 0.2150 0.035 Uiso 1 1 calc R . . . .
C60 C 0.1536(4) 0.2017(4) 0.1519(2) 0.0281(11) Uani 1 1 d . . . . .
H60 H 0.2122 0.1849 0.1721 0.034 Uiso 1 1 calc R . . . .
C61 C -0.371(3) 0.4428(17) 0.0632(10) 0.067(3) Uani 0.3333 1 d . U P A 2
C62 C -0.2535(18) 0.4436(10) 0.0480(5) 0.089(6) Uani 0.6667 1 d . . P B 1
C64 C 0.9231(5) 0.0958(5) 0.2528(3) 0.0400(14) Uani 1 1 d . . . . .
Cl1A Cl 0.66228(15) 0.63557(14) 0.51939(8) 0.0533(3) Uani 1 1 d . . . . .
Cl2A Cl 0.5247(4) 0.7734(3) 0.5415(2) 0.0533(3) Uani 0.552(9) 1 d . . P D 1
Cl2B Cl 0.4926(5) 0.7649(4) 0.5395(3) 0.0533(3) Uani 0.448(9) 1 d . . P D 2
Cl3A Cl 0.5129(4) 0.6256(3) 0.5970(2) 0.0533(3) Uani 0.552(9) 1 d . . P D 1
Cl3B Cl 0.4857(5) 0.6140(4) 0.5848(3) 0.0533(3) Uani 0.448(9) 1 d . . P D 2
Cl4A Cl 0.4336(4) 0.5924(3) 0.4829(2) 0.0533(3) Uani 0.552(9) 1 d . . P D 1
H16 H 0.613(7) 0.521(6) 0.2096(8) 0.080 Uiso 1 1 d DR . . . .
H31 H 0.333(4) -0.126(6) -0.003(3) 0.080 Uiso 1 1 d DR . . . .
Cl4B Cl 0.4556(5) 0.5950(4) 0.4681(3) 0.0533(3) Uani 0.448(9) 1 d . . P D 2
C63 C 0.5283(5) 0.6555(5) 0.5302(3) 0.0445(16) Uani 1 1 d . . . . .
S6 S 0.7240(5) 0.5518(4) 0.7430(2) 0.0506(15) Uani 0.25 1 d . U P E 3
F10 F 0.5550(6) 0.5176(9) 0.6705(4) 0.065(4) Uani 0.25 1 d G U P E 3
F11 F 0.7062(9) 0.5198(9) 0.6349(3) 0.052(3) Uani 0.25 1 d G U P E 3
F12 F 0.6539(10) 0.4064(5) 0.6662(4) 0.068(4) Uani 0.25 1 d G U P E 3
O26 O 0.6582(8) 0.5173(8) 0.7797(3) 0.048(3) Uani 0.25 1 d G U P E 3
O27 O 0.8300(5) 0.5198(8) 0.7393(4) 0.052(4) Uani 0.25 1 d G U P E 3
O28 O 0.7176(9) 0.6461(4) 0.7442(4) 0.070(3) Uani 0.25 1 d G U P E 3
C68 C 0.6566(6) 0.4963(6) 0.6754(3) 0.057(3) Uani 0.25 1 d G U P E 3
S4 S 0.6629(7) 0.5967(6) 0.7027(4) 0.072(2) Uani 0.25 1 d . U P F 1
F14 F 0.6644(14) 0.4186(6) 0.6836(7) 0.089(5) Uani 0.25 1 d G U P F 1
F17 F 0.8033(10) 0.4899(10) 0.7323(8) 0.092(5) Uani 0.25 1 d G U P F 1
F18 F 0.6527(13) 0.4832(10) 0.7678(6) 0.088(5) Uani 0.25 1 d G U P F 1
O23 O 0.7053(11) 0.6657(7) 0.7497(5) 0.070(3) Uani 0.25 1 d G U P F 1
O24 O 0.7186(12) 0.5923(9) 0.6540(5) 0.078(4) Uani 0.25 1 d G U P F 1
O25 O 0.5474(7) 0.5846(9) 0.6944(7) 0.071(5) Uani 0.25 1 d G U P F 1
C67 C 0.6975(9) 0.4921(6) 0.7225(5) 0.078(3) Uani 0.25 1 d G U P F 1
S3 S 0.93573(10) 0.70273(8) 0.48789(5) 0.0230(3) Uani 1 1 d . . . . .
F7 F 0.9582(3) 0.8206(3) 0.58153(16) 0.0542(11) Uani 1 1 d . . . . .
F8 F 0.9591(3) 0.8788(2) 0.51165(18) 0.0507(10) Uani 1 1 d . . . . .
F9 F 0.8102(3) 0.8244(3) 0.53398(18) 0.0521(11) Uani 1 1 d . . . . .
O14 O 1.0506(3) 0.7059(3) 0.48481(17) 0.0319(9) Uani 1 1 d . . . . .
O15 O 0.8950(3) 0.6390(3) 0.51719(17) 0.0355(9) Uani 1 1 d . . . . .
O16 O 0.8733(3) 0.7007(3) 0.43814(15) 0.0276(8) Uani 1 1 d . . . . .
C65 C 0.9143(5) 0.8132(4) 0.5313(2) 0.0343(13) Uani 1 1 d . . . . .
S5 S 0.6738(3) 0.59397(19) 0.72574(12) 0.0351(7) Uani 0.5 1 d . U P G 2
F13 F 0.6771(5) 0.4637(4) 0.63605(17) 0.081(3) Uani 0.5 1 d G U P G 2
F15 F 0.6295(4) 0.4169(2) 0.7057(3) 0.076(3) Uani 0.5 1 d G U P G 2
F16 F 0.7952(4) 0.4562(3) 0.7000(3) 0.0511(19) Uani 0.5 1 d G U P G 2
O20 O 0.5627(3) 0.6014(3) 0.7096(2) 0.041(2) Uani 0.5 1 d G U P G 2
O21 O 0.6969(5) 0.5930(3) 0.78229(11) 0.052(2) Uani 0.5 1 d G U P G 2
O22 O 0.7509(4) 0.6462(3) 0.7033(2) 0.0443(19) Uani 0.5 1 d G U P G 2
C66 C 0.6949(3) 0.4770(2) 0.69019(18) 0.053(2) Uani 0.5 1 d G U P G 2
O32 O 0.7988(6) 0.6199(4) 0.9159(2) 0.0704(18) Uani 1 1 d . . . . .
C69 C 0.8580(18) 0.4828(11) 0.8701(9) 0.102(5) Uani 0.6667 1 d . U P H 1
H69A H 0.8715 0.4906 0.8336 0.152 Uiso 0.6667 1 calc GR . P H 1
H69B H 0.8323 0.4201 0.8676 0.152 Uiso 0.6667 1 calc GR . P H 1
H69C H 0.9245 0.4975 0.8938 0.152 Uiso 0.6667 1 calc GR . P H 1
C70 C 0.7757(18) 0.5434(11) 0.8930(6) 0.076(4) Uani 0.6667 1 d . U P H 1
C71 C 0.6535(19) 0.4967(13) 0.8831(10) 0.106(5) Uani 0.6667 1 d . U P H 1
H71A H 0.6144 0.5198 0.9151 0.160 Uiso 0.6667 1 calc GR . P H 1
H71B H 0.6552 0.4313 0.8773 0.160 Uiso 0.6667 1 calc GR . P H 1
H71C H 0.6175 0.5110 0.8510 0.160 Uiso 0.6667 1 calc GR . P H 1
C72 C 0.728(4) 0.484(2) 0.906(2) 0.123(14) Uani 0.3333 1 d D U P H 2
H72A H 0.7443 0.4367 0.9250 0.185 Uiso 0.3333 1 calc GR . P H 2
H72B H 0.7051 0.4555 0.8675 0.185 Uiso 0.3333 1 calc GR . P H 2
H72C H 0.6701 0.5175 0.9227 0.185 Uiso 0.3333 1 calc GR . P H 2
C73 C 0.827(3) 0.547(2) 0.9087(14) 0.076(4) Uani 0.3333 1 d D U P H 2
C74 C 0.925(4) 0.509(2) 0.8836(19) 0.102(5) Uani 0.3333 1 d D U P H 2
H74A H 0.9419 0.5383 0.8542 0.152 Uiso 0.3333 1 calc GR . P H 2
H74B H 0.9104 0.4442 0.8688 0.152 Uiso 0.3333 1 calc GR . P H 2
H74C H 0.9850 0.5204 0.9114 0.152 Uiso 0.3333 1 calc GR . P H 2
O31 O 0.7020(4) 0.1525(5) 0.7320(2) 0.0715(19) Uani 1 1 d . . . . .
C78 C 0.8268(7) 0.2810(6) 0.7563(3) 0.065(2) Uani 1 1 d . . . . .
H78A H 0.8593 0.2990 0.7258 0.097 Uiso 1 1 calc GR . . . .
H78B H 0.8788 0.2945 0.7882 0.097 Uiso 1 1 calc GR . . . .
H78C H 0.7633 0.3143 0.7650 0.097 Uiso 1 1 calc GR . . . .
C79 C 0.7953(5) 0.1830(6) 0.7410(3) 0.0487(19) Uani 1 1 d . . . . .
C80 C 0.8830(6) 0.1209(6) 0.7380(4) 0.061(2) Uani 1 1 d . . . . .
H80A H 0.9230 0.1314 0.7737 0.091 Uiso 1 1 calc GR . . . .
H80B H 0.9315 0.1320 0.7110 0.091 Uiso 1 1 calc GR . . . .
H80C H 0.8522 0.0584 0.7273 0.091 Uiso 1 1 calc GR . . . .
O29 O 0.1210(3) 0.7698(3) 0.37568(19) 0.0422(11) Uani 1 1 d . . . . .
C81 C 0.1833(6) 0.9085(5) 0.4368(3) 0.0505(18) Uani 1 1 d . . . . .
H81A H 0.1266 0.9327 0.4171 0.076 Uiso 1 1 calc GR . . . .
H81B H 0.2527 0.9388 0.4333 0.076 Uiso 1 1 calc GR . . . .
H81C H 0.1695 0.9190 0.4753 0.076 Uiso 1 1 calc GR . . . .
C82 C 0.1848(5) 0.8095(4) 0.4132(3) 0.0357(13) Uani 1 1 d . . . . .
C83 C 0.2694(5) 0.7623(5) 0.4378(3) 0.0451(16) Uani 1 1 d . . . . .
H83A H 0.2608 0.6977 0.4206 0.068 Uiso 1 1 calc GR . . . .
H83B H 0.2622 0.7714 0.4770 0.068 Uiso 1 1 calc GR . . . .
H83C H 0.3404 0.7868 0.4318 0.068 Uiso 1 1 calc GR . . . .
O30 O 0.6729(6) 0.8727(4) 0.7705(2) 0.077(2) Uani 1 1 d . . . . .
C75 C 0.7227(8) 0.8386(9) 0.6810(5) 0.098(4) Uani 1 1 d . . . . .
H75A H 0.7947 0.8609 0.6977 0.147 Uiso 1 1 calc GR . . . .
H75B H 0.7026 0.8715 0.6534 0.147 Uiso 1 1 calc GR . . . .
H75C H 0.7221 0.7742 0.6638 0.147 Uiso 1 1 calc GR . . . .
C76 C 0.6457(6) 0.8521(5) 0.7230(3) 0.0522(19) Uani 1 1 d . . . . .
C77 C 0.5317(7) 0.8387(8) 0.7032(4) 0.078(3) Uani 1 1 d . . . . .
H77A H 0.5106 0.7741 0.6914 0.117 Uiso 1 1 calc GR . . . .
H77B H 0.5202 0.8668 0.6724 0.117 Uiso 1 1 calc GR . . . .
H77C H 0.4884 0.8663 0.7326 0.117 Uiso 1 1 calc GR . . . .


_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
Ag1 N3 2.169(4) . ?
Ag1 N7 2.159(4) . ?
Ag2 O19 2.640(4) . ?
Ag2 N5 2.342(4) . ?
Ag2 N6 2.314(4) . ?
Ag2 N11 2.203(5) . ?
Ag3 N9 2.246(4) . ?
Ag3 N10 2.460(4) . ?
Ag3 N13 2.249(4) . ?
Ag3 N14 2.458(5) . ?
Ag4 O9 2.509(5) . ?
Ag4 N1 2.289(4) 2_666 ?
Ag4 N2 2.395(4) 2_666 ?
Ag4 N15 2.221(5) . ?
S1 O9 1.454(5) . ?
S1 O10 1.338(15) . ?
S1 O11 1.490(8) . ?
S1 O12 1.408(8) . ?
S1 O13 1.499(18) . ?
S1 C61 1.74(2) . ?
S1 C62 1.812(14) . ?
S2 O17 1.425(6) . ?
S2 O18 1.418(6) . ?
S2 O19 1.436(4) . ?
S2 C64 1.818(7) . ?
F1 C61 1.31(3) . ?
F2 C61 1.32(4) . ?
F3 C61 1.36(4) . ?
F4 C62 1.22(2) . ?
F5 C62 1.32(2) . ?
F6 C62 1.323(15) . ?
F19 C64 1.319(8) . ?
F20 C64 1.336(8) . ?
F21 C64 1.315(8) . ?
O1 N4 1.232(6) . ?
O2 N4 1.226(6) . ?
O3 N8 1.235(7) . ?
O4 N8 1.229(7) . ?
O5 N12 1.233(8) . ?
O6 N12 1.214(8) . ?
O7 N16 1.215(7) . ?
O8 N16 1.221(7) . ?
N1 Ag4 2.289(4) 2_666 ?
N1 C1 1.348(6) . ?
N1 C5 1.333(7) . ?
N2 Ag4 2.395(4) 2_666 ?
N2 C13 1.346(6) . ?
N2 C14 1.325(7) . ?
N3 C12 1.330(7) . ?
N3 C15 1.350(7) . ?
N4 C9 1.457(7) . ?
N5 C16 1.334(7) . ?
N5 C20 1.348(6) . ?
N6 C27 1.337(6) . ?
N6 C30 1.344(7) . ?
N7 C28 1.339(7) . ?
N7 C29 1.348(7) . ?
N8 C24 1.463(8) . ?
N9 C31 1.346(7) . ?
N9 C35 1.347(6) . ?
N10 C42 1.334(7) . ?
N10 C45 1.321(7) . ?
N11 C43 1.336(7) . ?
N11 C44 1.331(8) . ?
N12 C39 1.469(8) . ?
N13 C46 1.351(6) . ?
N13 C50 1.349(7) . ?
N14 C57 1.332(6) . ?
N14 C60 1.338(7) . ?
N15 C58 1.341(7) . ?
N15 C59 1.329(7) . ?
N16 C54 1.484(7) . ?
C1 C2 1.384(7) . ?
C1 C13 1.489(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(7) . ?
C3 C4 1.399(7) . ?
C3 C6 1.478(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.405(7) . ?
C6 C11 1.402(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.392(7) . ?
C9 C10 1.383(7) . ?
C10 H10 0.96(6) . ?
C10 C11 1.387(8) . ?
C11 H11 0.86(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.398(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.381(8) . ?
C16 H16 0.949(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(7) . ?
C18 C19 1.398(7) . ?
C18 C21 1.483(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(7) . ?
C20 C27 1.487(7) . ?
C21 C22 1.397(7) . ?
C21 C26 1.404(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(8) . ?
C24 C25 1.388(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.387(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(8) . ?
C31 H31 0.953(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(7) . ?
C33 C34 1.386(8) . ?
C33 C36 1.484(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.406(7) . ?
C35 C42 1.479(7) . ?
C36 C37 1.393(8) . ?
C36 C41 1.403(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.404(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.373(9) . ?
C39 C40 1.397(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.377(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.403(7) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.385(8) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.388(7) . ?
C47 H47 0.9500 . ?
C47 C48 1.385(7) . ?
C48 C49 1.403(7) . ?
C48 C51 1.485(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.389(7) . ?
C50 C57 1.493(7) . ?
C51 C52 1.401(8) . ?
C51 C56 1.401(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.395(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.385(8) . ?
C54 C55 1.367(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.399(7) . ?
C56 H56 0.9500 . ?
C57 C58 1.388(8) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.390(8) . ?
C60 H60 0.9500 . ?
Cl1A C63 1.753(7) . ?
Cl2A C63 1.765(8) . ?
Cl2B C63 1.726(9) . ?
Cl3A C63 1.868(9) . ?
Cl3B C63 1.747(10) . ?
Cl4A C63 1.711(8) . ?
Cl4B C63 1.790(9) . ?
S6 O26 1.4462 . ?
S6 O27 1.4450 . ?
S6 O28 1.4447 . ?
S6 C68 1.8513 . ?
F10 C68 1.3384 . ?
F11 C68 1.3382 . ?
F12 C68 1.3390 . ?
S4 O23 1.4440 . ?
S4 O24 1.4450 . ?
S4 O25 1.4455 . ?
S4 C67 1.8514 . ?
F14 C67 1.3386 . ?
F17 C67 1.3382 . ?
F18 C67 1.3378 . ?
S3 O14 1.447(4) . ?
S3 O15 1.443(4) . ?
S3 O16 1.432(4) . ?
S3 C65 1.838(6) . ?
F7 C65 1.330(7) . ?
F8 C65 1.330(8) . ?
F9 C65 1.330(7) . ?
O14 Ag1 11.260(4) 1_655 ?
S5 O20 1.4451 . ?
S5 O21 1.4451 . ?
S5 O22 1.4437 . ?
S5 C66 1.8515 . ?
F13 C66 1.3394 . ?
F15 C66 1.3390 . ?
F16 C66 1.3374 . ?
O32 C70 1.191(18) . ?
O32 C73 1.17(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 C70 1.48(2) . ?
C70 C71 1.63(3) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C73 1.52(3) . ?
C73 C74 1.50(3) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
O31 C79 1.222(8) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C79 1.483(12) . ?
C79 C80 1.491(11) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
O29 C82 1.220(7) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C82 1.498(10) . ?
C82 C83 1.500(9) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
O30 C76 1.190(9) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C76 1.469(14) . ?
C76 C77 1.471(11) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?

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
N7 Ag1 N3 178.82(17) . . ?
N5 Ag2 O19 124.60(14) . . ?
N6 Ag2 O19 84.54(15) . . ?
N6 Ag2 N5 72.03(15) . . ?
N11 Ag2 O19 106.17(16) . . ?
N11 Ag2 N5 122.44(17) . . ?
N11 Ag2 N6 143.87(18) . . ?
N9 Ag3 N10 71.29(15) . . ?
N9 Ag3 N13 147.94(15) . . ?
N9 Ag3 N14 136.43(15) . . ?
N13 Ag3 N10 137.44(15) . . ?
N13 Ag3 N14 71.07(15) . . ?
N14 Ag3 N10 84.66(15) . . ?
N1 Ag4 O9 90.26(15) 2_666 . ?
N1 Ag4 N2 71.65(15) 2_666 2_666 ?
N2 Ag4 O9 132.30(16) 2_666 . ?
N15 Ag4 O9 111.05(16) . . ?
N15 Ag4 N1 140.83(18) . 2_666 ?
N15 Ag4 N2 110.33(16) . 2_666 ?
O9 S1 O11 113.7(4) . . ?
O9 S1 O13 108.2(9) . . ?
O9 S1 C61 103.6(8) . . ?
O9 S1 C62 104.9(5) . . ?
O10 S1 O9 114.8(8) . . ?
O10 S1 O13 114.5(14) . . ?
O10 S1 C61 108.5(14) . . ?
O11 S1 C62 103.8(8) . . ?
O12 S1 O9 117.7(4) . . ?
O12 S1 O11 113.0(5) . . ?
O12 S1 C62 101.5(8) . . ?
O13 S1 C61 106.4(14) . . ?
O17 S2 O19 115.1(4) . . ?
O17 S2 C64 102.8(3) . . ?
O18 S2 O17 114.2(5) . . ?
O18 S2 O19 114.2(4) . . ?
O18 S2 C64 104.6(4) . . ?
O19 S2 C64 103.9(3) . . ?
S1 O9 Ag4 132.0(3) . . ?
S2 O19 Ag2 118.9(3) . . ?
C1 N1 Ag4 118.0(3) . 2_666 ?
C5 N1 Ag4 122.9(3) . 2_666 ?
C5 N1 C1 117.3(4) . . ?
C13 N2 Ag4 113.3(3) . 2_666 ?
C14 N2 Ag4 126.4(3) . 2_666 ?
C14 N2 C13 117.5(4) . . ?
C12 N3 Ag1 121.8(3) . . ?
C12 N3 C15 117.9(4) . . ?
C15 N3 Ag1 120.1(3) . . ?
O1 N4 C9 118.4(4) . . ?
O2 N4 O1 123.5(5) . . ?
O2 N4 C9 118.1(5) . . ?
C16 N5 Ag2 124.1(3) . . ?
C16 N5 C20 116.9(5) . . ?
C20 N5 Ag2 114.8(3) . . ?
C27 N6 Ag2 115.7(3) . . ?
C27 N6 C30 118.2(4) . . ?
C30 N6 Ag2 125.3(3) . . ?
C28 N7 Ag1 121.0(3) . . ?
C28 N7 C29 117.5(5) . . ?
C29 N7 Ag1 121.4(4) . . ?
O3 N8 C24 118.4(5) . . ?
O4 N8 O3 124.0(5) . . ?
O4 N8 C24 117.6(5) . . ?
C31 N9 Ag3 122.6(3) . . ?
C31 N9 C35 118.2(5) . . ?
C35 N9 Ag3 119.1(3) . . ?
C42 N10 Ag3 110.7(3) . . ?
C45 N10 Ag3 128.2(4) . . ?
C45 N10 C42 117.6(5) . . ?
C43 N11 Ag2 123.6(4) . . ?
C44 N11 Ag2 118.9(4) . . ?
C44 N11 C43 117.3(5) . . ?
O5 N12 C39 117.6(6) . . ?
O6 N12 O5 123.7(6) . . ?
O6 N12 C39 118.7(6) . . ?
C46 N13 Ag3 122.3(3) . . ?
C50 N13 Ag3 119.4(3) . . ?
C50 N13 C46 118.1(4) . . ?
C57 N14 Ag3 111.8(3) . . ?
C57 N14 C60 117.8(5) . . ?
C60 N14 Ag3 128.4(4) . . ?
C58 N15 Ag4 122.2(4) . . ?
C59 N15 Ag4 120.5(4) . . ?
C59 N15 C58 117.2(5) . . ?
O7 N16 O8 124.4(5) . . ?
O7 N16 C54 118.5(5) . . ?
O8 N16 C54 117.1(5) . . ?
N1 C1 C2 123.2(5) . . ?
N1 C1 C13 116.2(4) . . ?
C2 C1 C13 120.5(4) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(5) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 117.1(5) . . ?
C2 C3 C6 120.8(4) . . ?
C4 C3 C6 122.1(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.4(5) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 123.4(5) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C7 C6 C3 120.2(4) . . ?
C11 C6 C3 120.8(5) . . ?
C11 C6 C7 119.0(5) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.7(5) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.8 . . ?
C7 C8 C9 118.5(5) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 N4 118.7(5) . . ?
C10 C9 N4 118.7(5) . . ?
C10 C9 C8 122.6(5) . . ?
C9 C10 H10 119(4) . . ?
C9 C10 C11 118.2(5) . . ?
C11 C10 H10 123(4) . . ?
C6 C11 H11 117(4) . . ?
C10 C11 C6 120.9(5) . . ?
C10 C11 H11 122(4) . . ?
N3 C12 H12 119.3 . . ?
N3 C12 C13 121.4(5) . . ?
C13 C12 H12 119.3 . . ?
N2 C13 C1 117.5(4) . . ?
N2 C13 C12 120.7(5) . . ?
C12 C13 C1 121.8(4) . . ?
N2 C14 H14 118.8 . . ?
N2 C14 C15 122.3(5) . . ?
C15 C14 H14 118.8 . . ?
N3 C15 C14 120.0(5) . . ?
N3 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
N5 C16 C17 123.9(5) . . ?
N5 C16 H16 119(6) . . ?
C17 C16 H16 116(6) . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.3(5) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C21 121.8(5) . . ?
C19 C18 C17 116.8(5) . . ?
C19 C18 C21 121.4(5) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 H19 120.1 . . ?
N5 C20 C19 123.2(5) . . ?
N5 C20 C27 115.6(5) . . ?
C19 C20 C27 121.2(4) . . ?
C22 C21 C18 121.1(5) . . ?
C22 C21 C26 119.0(5) . . ?
C26 C21 C18 119.9(5) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 120.9(5) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C24 118.3(5) . . ?
C24 C23 H23 120.8 . . ?
C23 C24 N8 118.8(5) . . ?
C23 C24 C25 122.4(5) . . ?
C25 C24 N8 118.8(5) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 C24 118.5(5) . . ?
C26 C25 H25 120.7 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.9(5) . . ?
C25 C26 H26 119.6 . . ?
N6 C27 C20 117.9(4) . . ?
N6 C27 C28 120.4(5) . . ?
C28 C27 C20 121.7(4) . . ?
N7 C28 C27 121.7(5) . . ?
N7 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
N7 C29 H29 119.6 . . ?
N7 C29 C30 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
N6 C30 C29 121.3(5) . . ?
N6 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
N9 C31 C32 122.8(5) . . ?
N9 C31 H31 118(6) . . ?
C32 C31 H31 119(6) . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(5) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C36 122.2(5) . . ?
C34 C33 C32 117.5(5) . . ?
C34 C33 C36 120.3(5) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.9(5) . . ?
C35 C34 H34 120.0 . . ?
N9 C35 C34 121.6(5) . . ?
N9 C35 C42 117.3(5) . . ?
C34 C35 C42 121.1(5) . . ?
C37 C36 C33 120.5(5) . . ?
C37 C36 C41 119.1(5) . . ?
C41 C36 C33 120.3(5) . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.7(6) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.8 . . ?
C39 C38 C37 118.3(6) . . ?
C39 C38 H38 120.8 . . ?
C38 C39 N12 119.0(6) . . ?
C38 C39 C40 122.4(6) . . ?
C40 C39 N12 118.6(6) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 C39 118.5(6) . . ?
C41 C40 H40 120.7 . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 120.9(6) . . ?
C40 C41 H41 119.5 . . ?
N10 C42 C35 118.6(4) . . ?
N10 C42 C43 120.1(5) . . ?
C43 C42 C35 121.4(5) . . ?
N11 C43 C42 121.8(5) . . ?
N11 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
N11 C44 H44 119.7 . . ?
N11 C44 C45 120.6(5) . . ?
C45 C44 H44 119.7 . . ?
N10 C45 C44 122.6(5) . . ?
N10 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
N13 C46 H46 118.7 . . ?
N13 C46 C47 122.7(5) . . ?
C47 C46 H46 118.7 . . ?
C46 C47 H47 120.2 . . ?
C48 C47 C46 119.7(5) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 C49 117.6(5) . . ?
C47 C48 C51 122.5(4) . . ?
C49 C48 C51 119.9(5) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 C48 119.9(5) . . ?
C50 C49 H49 120.1 . . ?
N13 C50 C49 122.0(4) . . ?
N13 C50 C57 117.2(4) . . ?
C49 C50 C57 120.8(5) . . ?
C52 C51 C48 120.3(4) . . ?
C52 C51 C56 119.8(5) . . ?
C56 C51 C48 119.9(5) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.1(5) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.8 . . ?
C54 C53 C52 118.4(5) . . ?
C54 C53 H53 120.8 . . ?
C53 C54 N16 117.9(5) . . ?
C55 C54 N16 119.0(5) . . ?
C55 C54 C53 123.1(5) . . ?
C54 C55 H55 120.6 . . ?
C54 C55 C56 118.7(5) . . ?
C56 C55 H55 120.6 . . ?
C51 C56 H56 120.0 . . ?
C55 C56 C51 119.9(5) . . ?
C55 C56 H56 120.0 . . ?
N14 C57 C50 118.1(5) . . ?
N14 C57 C58 120.5(5) . . ?
C58 C57 C50 121.4(5) . . ?
N15 C58 C57 121.9(5) . . ?
N15 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
N15 C59 H59 119.4 . . ?
N15 C59 C60 121.1(5) . . ?
C60 C59 H59 119.4 . . ?
N14 C60 C59 121.4(5) . . ?
N14 C60 H60 119.3 . . ?
C59 C60 H60 119.3 . . ?
F1 C61 S1 112.0(17) . . ?
F1 C61 F2 111(3) . . ?
F1 C61 F3 108(2) . . ?
F2 C61 S1 111.2(19) . . ?
F2 C61 F3 95.1(18) . . ?
F3 C61 S1 118(2) . . ?
F4 C62 S1 115.9(14) . . ?
F4 C62 F5 103.7(14) . . ?
F4 C62 F6 106.8(16) . . ?
F5 C62 S1 108.6(13) . . ?
F5 C62 F6 109.0(16) . . ?
F6 C62 S1 112.3(9) . . ?
F19 C64 S2 111.2(5) . . ?
F19 C64 F20 107.7(6) . . ?
F20 C64 S2 110.8(5) . . ?
F21 C64 S2 110.1(5) . . ?
F21 C64 F19 108.9(6) . . ?
F21 C64 F20 108.0(6) . . ?
Cl1A C63 Cl2A 104.6(4) . . ?
Cl1A C63 Cl3A 102.3(4) . . ?
Cl1A C63 Cl4B 104.0(4) . . ?
Cl2A C63 Cl3A 107.2(4) . . ?
Cl2B C63 Cl1A 117.8(5) . . ?
Cl2B C63 Cl3B 107.6(5) . . ?
Cl2B C63 Cl4B 105.4(5) . . ?
Cl3B C63 Cl1A 111.6(4) . . ?
Cl3B C63 Cl4B 109.9(4) . . ?
Cl4A C63 Cl1A 116.5(5) . . ?
Cl4A C63 Cl2A 116.1(5) . . ?
Cl4A C63 Cl3A 108.9(4) . . ?
O26 S6 C68 102.4 . . ?
O27 S6 O26 115.5 . . ?
O27 S6 C68 102.4 . . ?
O28 S6 O26 115.5 . . ?
O28 S6 O27 115.5 . . ?
O28 S6 C68 102.4 . . ?
F10 C68 S6 111.9 . . ?
F10 C68 F12 106.9 . . ?
F11 C68 S6 111.9 . . ?
F11 C68 F10 107.0 . . ?
F11 C68 F12 107.0 . . ?
F12 C68 S6 111.8 . . ?
O23 S4 O24 115.5 . . ?
O23 S4 O25 115.5 . . ?
O23 S4 C67 102.4 . . ?
O24 S4 O25 115.5 . . ?
O24 S4 C67 102.4 . . ?
O25 S4 C67 102.4 . . ?
F14 C67 S4 111.9 . . ?
F17 C67 S4 111.9 . . ?
F17 C67 F14 107.0 . . ?
F18 C67 S4 111.8 . . ?
F18 C67 F14 107.0 . . ?
F18 C67 F17 107.0 . . ?
O14 S3 C65 103.5(3) . . ?
O15 S3 O14 114.1(3) . . ?
O15 S3 C65 104.3(3) . . ?
O16 S3 O14 115.8(2) . . ?
O16 S3 O15 113.6(2) . . ?
O16 S3 C65 103.6(3) . . ?
S3 O14 Ag1 155.23(19) . 1_655 ?
F7 C65 S3 110.2(4) . . ?
F7 C65 F8 108.2(5) . . ?
F7 C65 F9 108.5(5) . . ?
F8 C65 S3 110.4(4) . . ?
F8 C65 F9 108.6(5) . . ?
F9 C65 S3 110.9(4) . . ?
O20 S5 C66 102.4 . . ?
O21 S5 O20 115.5 . . ?
O21 S5 C66 102.3 . . ?
O22 S5 O20 115.6 . . ?
O22 S5 O21 115.5 . . ?
O22 S5 C66 102.5 . . ?
F13 C66 S5 111.8 . . ?
F15 C66 S5 111.9 . . ?
F15 C66 F13 107.0 . . ?
F16 C66 S5 111.9 . . ?
F16 C66 F13 106.9 . . ?
F16 C66 F15 107.0 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
O32 C70 C69 122(2) . . ?
O32 C70 C71 123.9(16) . . ?
C69 C70 C71 114.5(15) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
O32 C73 C72 107(3) . . ?
O32 C73 C74 130(3) . . ?
C74 C73 C72 118(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
O31 C79 C78 122.8(8) . . ?
O31 C79 C80 120.0(8) . . ?
C78 C79 C80 117.2(7) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
O29 C82 C81 121.6(6) . . ?
O29 C82 C83 122.1(6) . . ?
C81 C82 C83 116.4(6) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
O30 C76 C75 122.6(8) . . ?
O30 C76 C77 121.3(9) . . ?
C75 C76 C77 116.1(7) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# 
_vrf_PLAT971_ccl44               
;
PROBLEM: Check Calcd Resid. Dens.  1.01A   From Ag4             2.82 eA-3  
RESPONSE: Absorption Artefact
;
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1872473'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;
_audit_creation_date             2018-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.04(C448 H280 Ag28 F84 N112 O140 S28)'
_chemical_formula_sum            'C16 H10 Ag F3 N4 O5 S'
_chemical_formula_weight         535.21
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.4459(7)
_cell_length_b                   22.1125(7)
_cell_length_c                   28.6080(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.973(2)
_cell_angle_gamma                90
_cell_volume                     12494.8(8)
_cell_formula_units_Z            28
_cell_measurement_reflns_used    9290
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.936
_cell_measurement_theta_min      3.000
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.478
_exptl_absorpt_coefficient_mu    10.828
_exptl_absorpt_correction_T_max  0.5849
_exptl_absorpt_correction_T_min  0.4284
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1064 before and 0.0930 after correction. The Ratio of minimum to maximum transmission is 0.7324. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             7392
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_unetI/netI     0.1143
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            81266
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.387
_diffrn_reflns_theta_min         3.000
_diffrn_ambient_temperature      99.95
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'standard sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    0.943
_reflns_Friedel_fraction_max     0.933
_reflns_number_gt                18465
_reflns_number_total             22170
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX 3 (Bruker, 2016) '
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.326
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 
;
 Flack x determined using 6967 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1891
_refine_ls_number_reflns         22170
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.027
_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)+(0.0167P)²+1.0119P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1288
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C22(H22), C24(H24), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C32(H32), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C49(H49), C52(H52), C54(H54), C55(H55), C56(H56), C58(H58),
 C59(H59), C60(H60), C61(H61), C62(H62), C64(H64), C67(H67), C69(H69), C70(H70),
  C71(H71), C73(H73), C74(H74), C75(H75), C76(H76), C77(H77), C79(H79),
 C82(H82), C84(H84), C85(H85), C86(H86), C88(H88), C89(H89), C90(H90), C91(H91),
  C92(H92), C94(H94), C97(H97), C98(H98), C99(H99), C101(H101), C103(H103),
 C104(H104), C105(H105)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.66303(6) -0.34578(5) 0.30541(5) 0.0525(3) Uani 1 1 d . . . . .
Ag2 Ag 1.42514(4) -0.12040(4) 0.35410(4) 0.0389(2) Uani 1 1 d . . . . .
Ag3 Ag 1.23020(6) 0.12621(5) 0.41517(5) 0.0486(3) Uani 1 1 d . . . . .
Ag4 Ag 1.03285(4) 0.37726(4) 0.48349(3) 0.0348(2) Uani 1 1 d . . . . .
Ag5 Ag 0.82315(4) 0.58211(4) 0.59381(4) 0.0359(2) Uani 1 1 d . . . . .
Ag6 Ag 0.57502(4) 0.82166(4) 0.61680(4) 0.0357(2) Uani 1 1 d . . . . .
Ag7 Ag 0.39030(4) 1.05021(4) 0.72529(4) 0.0375(2) Uani 1 1 d . . . . .
S1 S 1.5602(2) -0.48016(17) 0.32914(15) 0.0509(9) Uani 1 1 d . . . . .
S2 S 1.79552(16) -0.22159(16) 0.33975(13) 0.0411(7) Uani 1 1 d . . . . .
S3 S 1.19122(16) 0.00137(15) 0.48945(12) 0.0370(7) Uani 1 1 d . . . . .
S4 S 1.35443(17) 0.20562(15) 0.49667(13) 0.0388(7) Uani 1 1 d . . . . .
S5 S 0.75292(16) 0.44185(15) 0.64632(12) 0.0365(7) Uani 1 1 d . . . . .
S6 S 0.46509(18) 1.16096(16) 0.68206(14) 0.0437(8) Uani 1 1 d . . . . .
S7A S 0.72884(18) 0.85708(16) 0.73118(13) 0.0408(7) Uani 1 1 d . . . . .
F1 F 1.5498(5) -0.4819(5) 0.2354(4) 0.065(3) Uani 1 1 d . . . . .
F2 F 1.4598(6) -0.5068(8) 0.2540(5) 0.112(6) Uani 1 1 d . . . . .
F3 F 1.4906(7) -0.4130(6) 0.2571(5) 0.093(4) Uani 1 1 d . . . . .
F4 F 1.8161(6) -0.1601(5) 0.2669(4) 0.075(3) Uani 1 1 d . . . . .
F5 F 1.8011(8) -0.2540(5) 0.2532(4) 0.092(4) Uani 1 1 d . . . . .
F6 F 1.7158(5) -0.1958(6) 0.2554(4) 0.074(3) Uani 1 1 d . . . . .
F7 F 1.0805(4) -0.0576(5) 0.4485(3) 0.058(2) Uani 1 1 d . . . . .
F8 F 1.1218(4) -0.0807(4) 0.5233(3) 0.050(2) Uani 1 1 d . . . . .
F9 F 1.0709(4) 0.0053(4) 0.5047(3) 0.050(2) Uani 1 1 d . . . . .
F10 F 1.4705(7) 0.2319(11) 0.5551(5) 0.145(8) Uani 1 1 d . . . . .
F11 F 1.4561(6) 0.2698(7) 0.4863(5) 0.104(5) Uani 1 1 d . . . . .
F12 F 1.4751(6) 0.1757(7) 0.4941(6) 0.108(5) Uani 1 1 d . . . . .
F13 F 0.6342(4) 0.4875(4) 0.6039(3) 0.0461(19) Uani 1 1 d . . . . .
F14 F 0.6474(5) 0.4674(6) 0.6788(3) 0.067(3) Uani 1 1 d . . . . .
F15 F 0.6317(4) 0.3942(4) 0.6263(4) 0.056(2) Uani 1 1 d . . . . .
F16 F 0.4609(6) 1.2619(5) 0.7265(4) 0.083(4) Uani 1 1 d . . . . .
F17 F 0.4646(11) 1.2727(6) 0.6532(5) 0.135(7) Uani 1 1 d . . . . .
F18 F 0.5511(6) 1.2491(6) 0.7067(5) 0.093(4) Uani 1 1 d . . . . .
F19A F 0.8625(5) 0.8618(5) 0.7588(3) 0.063(2) Uani 1 1 d . . . . .
F20A F 0.8203(6) 0.8934(5) 0.6872(3) 0.071(3) Uani 1 1 d . . . . .
F21A F 0.8226(5) 0.7990(5) 0.7012(4) 0.074(3) Uani 1 1 d . . . . .
O1 O 0.0893(6) 1.3528(5) 0.7867(4) 0.058(3) Uani 1 1 d . . . . .
O2 O -0.0179(6) 1.3424(5) 0.7765(4) 0.059(3) Uani 1 1 d . . . . .
O3 O 1.8688(5) 0.1438(5) 0.3735(4) 0.046(2) Uani 1 1 d . . . . .
O4 O 1.7800(5) 0.1415(4) 0.4019(4) 0.041(2) Uani 1 1 d . . . . .
O5 O 1.1137(4) -0.3937(4) 0.4159(4) 0.040(2) Uani 1 1 d . . . . .
O6 O 1.0048(5) -0.3834(4) 0.3995(4) 0.047(2) Uani 1 1 d . . . . .
O7 O 1.3983(5) 0.6228(4) 0.5202(4) 0.040(2) Uani 1 1 d . . . . .
O8 O 1.4771(5) 0.6244(5) 0.4823(4) 0.054(3) Uani 1 1 d . . . . .
O9 O 0.6306(5) 0.0889(4) 0.5295(4) 0.055(3) Uani 1 1 d . . . . .
O10 O 0.7389(5) 0.0829(4) 0.5380(3) 0.039(2) Uani 1 1 d . . . . .
O11 O 0.9226(5) 1.0818(5) 0.6477(4) 0.049(2) Uani 1 1 d . . . . .
O12 O 1.0104(5) 1.0813(5) 0.6183(5) 0.063(3) Uani 1 1 d . . . . .
O13 O 0.1467(7) 0.5553(6) 0.6453(6) 0.078(4) Uani 1 1 d . . . . .
O14 O 0.2538(6) 0.5437(5) 0.6595(4) 0.058(3) Uani 1 1 d . . . . .
O15 O 1.7559(6) -0.2752(5) 0.3414(4) 0.059(3) Uani 1 1 d . . . . .
O16 O 1.6121(6) -0.4351(6) 0.3345(4) 0.060(3) Uani 1 1 d . . . . .
O17 O 1.3359(6) 0.1940(5) 0.4448(4) 0.055(3) Uani 1 1 d . . . . .
O18 O 1.1686(5) 0.0436(5) 0.4498(4) 0.050(2) Uani 1 1 d . . . . .
O19 O 1.7673(6) -0.1701(5) 0.3568(4) 0.055(3) Uani 1 1 d . . . . .
O20 O 1.8658(6) -0.2271(9) 0.3550(5) 0.101(6) Uani 1 1 d . . . . .
O21 O 1.5890(10) -0.5387(6) 0.3312(5) 0.092(5) Uani 1 1 d . . . . .
O22 O 1.5113(7) -0.4671(10) 0.3544(5) 0.105(6) Uani 1 1 d . . . . .
O23 O 1.3523(7) 0.1534(6) 0.5255(5) 0.076(4) Uani 1 1 d . . . . .
O24 O 1.3263(5) 0.2595(5) 0.5110(4) 0.052(3) Uani 1 1 d . . . . .
O25 O 1.2308(5) -0.0477(4) 0.4792(3) 0.040(2) Uani 1 1 d . . . . .
O26 O 1.2157(5) 0.0285(5) 0.5359(4) 0.047(2) Uani 1 1 d . . . . .
O27A O 0.6861(5) 0.8235(5) 0.6912(3) 0.045(2) Uani 1 1 d . . . . .
O28A O 0.7417(5) 0.8257(4) 0.7770(4) 0.047(2) Uani 1 1 d . . . . .
O29A O 0.7140(5) 0.9197(4) 0.7315(4) 0.050(2) Uani 1 1 d . . . . .
O30 O 0.3941(6) 1.1612(7) 0.6604(4) 0.071(4) Uani 1 1 d . . . . .
O31 O 0.4836(8) 1.1341(7) 0.7282(4) 0.084(5) Uani 1 1 d . . . . .
O32 O 0.5035(6) 1.1438(6) 0.6491(5) 0.067(4) Uani 1 1 d . . . . .
O34 O 0.7758(5) 0.5038(4) 0.6521(4) 0.043(2) Uani 1 1 d . . . . .
O35 O 0.7733(5) 0.4056(4) 0.6893(4) 0.041(2) Uani 1 1 d . . . . .
O36 O 0.7597(4) 0.4116(4) 0.6028(3) 0.037(2) Uani 1 1 d . . . . .
N1 N 0.2980(5) 1.0991(5) 0.7379(4) 0.035(2) Uani 1 1 d . . . . .
N2 N 0.3399(5) 0.9892(5) 0.7812(4) 0.033(2) Uani 1 1 d . . . . .
N3 N 0.2413(6) 0.9063(5) 0.7922(5) 0.042(3) Uani 1 1 d . . . . .
N4 N 0.0380(7) 1.3223(5) 0.7755(4) 0.046(3) Uani 1 1 d . . . . .
N5 N 1.5123(5) -0.0810(4) 0.3328(4) 0.029(2) Uani 1 1 d . . . . .
N6 N 1.5035(5) -0.2022(5) 0.3519(4) 0.034(2) Uani 1 1 d . . . . .
N7 N 1.5862(5) -0.2840(5) 0.3220(4) 0.038(3) Uani 1 1 d . . . . .
N8 N 1.8138(6) 0.1214(5) 0.3760(4) 0.040(3) Uani 1 1 d . . . . .
N9 N 1.3227(4) -0.1506(4) 0.3571(4) 0.028(2) Uani 1 1 d . . . . .
N10 N 1.3818(5) -0.0476(4) 0.4042(4) 0.030(2) Uani 1 1 d . . . . .
N11 N 1.2966(6) 0.0502(5) 0.4061(4) 0.039(3) Uani 1 1 d . . . . .
N12 N 1.0609(5) -0.3627(5) 0.4039(4) 0.036(2) Uani 1 1 d . . . . .
N13 N 1.1203(4) 0.4060(4) 0.4572(4) 0.027(2) Uani 1 1 d . . . . .
N14 N 1.1028(5) 0.2853(5) 0.4791(4) 0.031(2) Uani 1 1 d . . . . .
N15 N 1.1707(5) 0.1976(4) 0.4400(4) 0.034(2) Uani 1 1 d . . . . .
N16 N 1.4270(5) 0.6009(5) 0.4910(4) 0.037(2) Uani 1 1 d . . . . .
N17 N 0.9327(5) 0.3415(5) 0.4868(4) 0.029(2) Uani 1 1 d . . . . .
N18 N 0.9811(5) 0.4482(5) 0.5318(4) 0.030(2) Uani 1 1 d . . . . .
N19 N 0.8989(5) 0.5213(4) 0.5723(4) 0.029(2) Uani 1 1 d . . . . .
N20 N 0.6866(6) 0.1108(5) 0.5299(4) 0.040(3) Uani 1 1 d . . . . .
N21 N 0.6591(5) 0.8531(5) 0.5852(4) 0.029(2) Uani 1 1 d . . . . .
N22 N 0.6426(5) 0.7331(5) 0.6044(4) 0.032(2) Uani 1 1 d . . . . .
N23 N 0.7410(5) 0.6489(5) 0.5974(4) 0.036(2) Uani 1 1 d . . . . .
N24 N 0.9573(6) 1.0580(5) 0.6235(5) 0.045(3) Uani 1 1 d . . . . .
N25 N 0.4705(5) 0.7933(5) 0.6201(4) 0.032(2) Uani 1 1 d . . . . .
N26 N 0.5304(5) 0.8954(5) 0.6638(4) 0.035(2) Uani 1 1 d . . . . .
N27 N 0.4565(5) 0.9812(5) 0.7004(4) 0.033(2) Uani 1 1 d . . . . .
N28 N 0.2044(6) 0.5746(6) 0.6514(5) 0.047(3) Uani 1 1 d . . . . .
C1 C 0.2812(7) 1.1564(6) 0.7233(5) 0.035(3) Uani 1 1 d . . . . .
H1 H 0.3126 1.1794 0.7112 0.042 Uiso 1 1 calc R . . . .
C2 C 0.2208(7) 1.1832(6) 0.7248(5) 0.037(3) Uani 1 1 d . . . . .
H2 H 0.2109 1.2235 0.7137 0.044 Uiso 1 1 calc R . . . .
C3 C 0.1747(7) 1.1504(7) 0.7429(5) 0.040(3) Uani 1 1 d . . . . .
C4 C 0.1937(6) 1.0925(6) 0.7593(4) 0.032(3) Uani 1 1 d . . . . .
H4 H 0.1641 1.0692 0.7728 0.039 Uiso 1 1 calc R . . . .
C5 C 0.2538(6) 1.0677(6) 0.7565(5) 0.033(3) Uani 1 1 d . . . . .
C6 C 0.1081(7) 1.1774(6) 0.7456(5) 0.035(3) Uani 1 1 d . . . . .
C7 C 0.1036(7) 1.2375(6) 0.7570(5) 0.035(3) Uani 1 1 d . . . . .
H7 H 0.1417 1.2635 0.7617 0.042 Uiso 1 1 calc R . . . .
C8 C 0.0424(7) 1.2585(6) 0.7614(5) 0.039(3) Uani 1 1 d . . . . .
C9 C -0.0163(7) 1.2229(7) 0.7538(5) 0.047(3) Uani 1 1 d . . . . .
H9 H -0.0581 1.2397 0.7562 0.056 Uiso 1 1 calc R . . . .
C10 C -0.0112(8) 1.1619(8) 0.7428(6) 0.052(4) Uani 1 1 d . . . . .
H10 H -0.0491 1.1357 0.7389 0.063 Uiso 1 1 calc R . . . .
C11 C 0.0508(6) 1.1399(7) 0.7375(5) 0.042(3) Uani 1 1 d . . . . .
H11 H 0.0541 1.0990 0.7282 0.051 Uiso 1 1 calc R . . . .
C11A C 0.8141(8) 0.8515(8) 0.7197(5) 0.051(4) Uani 1 1 d . . . . .
C12 C 0.2745(6) 1.0051(6) 0.7730(5) 0.035(3) Uani 1 1 d . . . . .
C13 C 0.2264(7) 0.9630(6) 0.7781(5) 0.040(3) Uani 1 1 d . . . . .
H13 H 0.1804 0.9755 0.7713 0.048 Uiso 1 1 calc R . . . .
C14 C 0.3084(7) 0.8903(7) 0.8002(6) 0.044(3) Uani 1 1 d . . . . .
H14 H 0.3224 0.8502 0.8098 0.053 Uiso 1 1 calc R . . . .
C15 C 0.3552(6) 0.9323(6) 0.7944(5) 0.036(3) Uani 1 1 d . . . . .
H15 H 0.4010 0.9200 0.8001 0.043 Uiso 1 1 calc R . . . .
C16 C 1.5219(6) -0.0208(5) 0.3296(4) 0.029(2) Uani 1 1 d . . . . .
H16 H 1.4857 0.0053 0.3313 0.035 Uiso 1 1 calc R . . . .
C17 C 1.5811(7) 0.0054(6) 0.3241(5) 0.036(3) Uani 1 1 d . . . . .
H17 H 1.5841 0.0480 0.3204 0.043 Uiso 1 1 calc R . . . .
C18 C 1.6359(7) -0.0318(6) 0.3240(5) 0.032(3) Uani 1 1 d . . . . .
C19 C 1.6274(6) -0.0934(6) 0.3276(4) 0.032(3) Uani 1 1 d . . . . .
H19 H 1.6638 -0.1199 0.3275 0.039 Uiso 1 1 calc R . . . .
C20 C 1.5659(6) -0.1168(6) 0.3313(5) 0.032(3) Uani 1 1 d . . . . .
C21 C 1.7025(7) -0.0077(6) 0.3228(5) 0.036(3) Uani 1 1 d . . . . .
C22 C 1.7253(6) 0.0458(6) 0.3466(5) 0.034(3) Uani 1 1 d . . . . .
H22 H 1.6971 0.0678 0.3623 0.041 Uiso 1 1 calc R . . . .
C23 C 1.7895(6) 0.0673(6) 0.3477(5) 0.038(3) Uani 1 1 d . . . . .
C24 C 1.8323(7) 0.0366(6) 0.3246(5) 0.040(3) Uani 1 1 d . . . . .
H24 H 1.8767 0.0511 0.3267 0.048 Uiso 1 1 calc R . . . .
C25 C 1.8086(7) -0.0147(6) 0.2992(5) 0.042(3) Uani 1 1 d . . . . .
H25 H 1.8356 -0.0347 0.2815 0.050 Uiso 1 1 calc R . . . .
C26 C 1.7451(7) -0.0378(7) 0.2989(5) 0.040(3) Uani 1 1 d . . . . .
H26 H 1.7303 -0.0745 0.2822 0.048 Uiso 1 1 calc R . . . .
C27 C 1.5544(6) -0.1825(5) 0.3338(5) 0.031(3) Uani 1 1 d . . . . .
C28 C 1.5950(6) -0.2243(6) 0.3175(5) 0.035(3) Uani 1 1 d . . . . .
H28 H 1.6292 -0.2103 0.3030 0.042 Uiso 1 1 calc R . . . .
C29 C 1.4941(6) -0.2624(6) 0.3527(5) 0.037(3) Uani 1 1 d . . . . .
H29 H 1.4572 -0.2774 0.3637 0.044 Uiso 1 1 calc R . . . .
C30 C 1.5350(6) -0.3021(6) 0.3384(5) 0.036(3) Uani 1 1 d . . . . .
H30 H 1.5267 -0.3442 0.3403 0.043 Uiso 1 1 calc R . . . .
C31 C 1.2859(6) -0.1157(5) 0.3797(4) 0.030(3) Uani 1 1 d . . . . .
C32 C 1.2264(6) -0.1351(5) 0.3879(4) 0.030(2) Uani 1 1 d . . . . .
H32 H 1.2015 -0.1091 0.4034 0.036 Uiso 1 1 calc R . . . .
C33 C 1.2020(6) -0.1926(5) 0.3738(4) 0.029(2) Uani 1 1 d . . . . .
C34 C 1.2403(6) -0.2293(5) 0.3512(5) 0.033(3) Uani 1 1 d . . . . .
H34 H 1.2259 -0.2691 0.3410 0.039 Uiso 1 1 calc R . . . .
C35 C 1.2996(6) -0.2063(5) 0.3441(5) 0.031(3) Uani 1 1 d . . . . .
H35 H 1.3257 -0.2316 0.3290 0.037 Uiso 1 1 calc R . . . .
C36 C 1.1369(6) -0.2158(6) 0.3811(4) 0.028(2) Uani 1 1 d . . . . .
C37 C 1.0822(6) -0.1775(6) 0.3783(4) 0.031(3) Uani 1 1 d . . . . .
H37 H 1.0869 -0.1354 0.3735 0.037 Uiso 1 1 calc R . . . .
C38 C 1.0222(7) -0.1996(6) 0.3824(5) 0.037(3) Uani 1 1 d . . . . .
H38 H 0.9856 -0.1723 0.3802 0.044 Uiso 1 1 calc R . . . .
C39 C 1.0120(6) -0.2611(6) 0.3899(5) 0.034(3) Uani 1 1 d . . . . .
H39 H 0.9692 -0.2766 0.3915 0.041 Uiso 1 1 calc R . . . .
C40 C 1.0688(6) -0.2983(6) 0.3948(4) 0.031(3) Uani 1 1 d . . . . .
C41 C 1.1304(6) -0.2765(5) 0.3906(4) 0.029(2) Uani 1 1 d . . . . .
H41 H 1.1680 -0.3030 0.3942 0.035 Uiso 1 1 calc R . . . .
C42 C 1.3143(6) -0.0532(6) 0.3934(5) 0.030(3) Uani 1 1 d . . . . .
C43 C 1.2722(6) -0.0051(5) 0.3945(4) 0.031(3) Uani 1 1 d . . . . .
H43 H 1.2247 -0.0114 0.3870 0.037 Uiso 1 1 calc R . . . .
C44 C 1.3643(8) 0.0569(6) 0.4192(5) 0.044(3) Uani 1 1 d . . . . .
H44 H 1.3835 0.0952 0.4298 0.052 Uiso 1 1 calc R . . . .
C45 C 1.4067(6) 0.0078(6) 0.4172(5) 0.034(3) Uani 1 1 d . . . . .
H45 H 1.4543 0.0138 0.4253 0.041 Uiso 1 1 calc R . . . .
C46 C 1.1350(6) 0.4652(6) 0.4541(4) 0.031(3) Uani 1 1 d . . . . .
H46 H 1.1005 0.4940 0.4539 0.038 Uiso 1 1 calc R . . . .
C47 C 1.1964(6) 0.4856(5) 0.4513(4) 0.032(3) Uani 1 1 d . . . . .
H47 H 1.2036 0.5277 0.4487 0.038 Uiso 1 1 calc R . . . .
C48 C 1.2491(6) 0.4450(5) 0.4521(4) 0.029(2) Uani 1 1 d . . . . .
C49 C 1.2341(6) 0.3842(5) 0.4536(4) 0.026(2) Uani 1 1 d . . . . .
H49 H 1.2681 0.3551 0.4532 0.031 Uiso 1 1 calc R . . . .
C50 C 1.1706(6) 0.3648(6) 0.4557(4) 0.028(2) Uani 1 1 d . . . . .
C51 C 1.3167(6) 0.4678(5) 0.4498(4) 0.028(2) Uani 1 1 d . . . . .
C52 C 1.3418(6) 0.5217(6) 0.4724(5) 0.032(3) Uani 1 1 d . . . . .
H52 H 1.3179 0.5423 0.4920 0.038 Uiso 1 1 calc R . . . .
C53 C 1.4017(7) 0.5454(6) 0.4664(5) 0.040(3) Uani 1 1 d . . . . .
C54 C 1.4381(6) 0.5168(7) 0.4378(5) 0.040(3) Uani 1 1 d . . . . .
H54 H 1.4777 0.5347 0.4322 0.048 Uiso 1 1 calc R . . . .
C55 C 1.4145(7) 0.4615(6) 0.4176(5) 0.039(3) Uani 1 1 d . . . . .
H55 H 1.4399 0.4398 0.3997 0.047 Uiso 1 1 calc R . . . .
C56 C 1.3547(6) 0.4375(6) 0.4232(5) 0.038(3) Uani 1 1 d . . . . .
H56 H 1.3392 0.3997 0.4087 0.046 Uiso 1 1 calc R . . . .
C57 C 1.1527(5) 0.3006(5) 0.4587(4) 0.025(2) Uani 1 1 d . . . . .
C58 C 1.1849(6) 0.2546(5) 0.4379(5) 0.029(3) Uani 1 1 d . . . . .
H58 H 1.2183 0.2661 0.4218 0.035 Uiso 1 1 calc R . . . .
C59 C 1.0890(6) 0.2272(5) 0.4814(4) 0.031(3) Uani 1 1 d . . . . .
H59 H 1.0549 0.2151 0.4965 0.038 Uiso 1 1 calc R . . . .
C60 C 1.1231(6) 0.1832(6) 0.4621(5) 0.035(3) Uani 1 1 d . . . . .
H60 H 1.1121 0.1419 0.4648 0.042 Uiso 1 1 calc R . . . .
C61 C 0.9109(6) 0.2882(5) 0.4671(4) 0.029(2) Uani 1 1 d . . . . .
H61 H 0.9371 0.2685 0.4486 0.035 Uiso 1 1 calc R . . . .
C62 C 0.8523(6) 0.2596(5) 0.4717(5) 0.031(3) Uani 1 1 d . . . . .
H62 H 0.8391 0.2214 0.4573 0.037 Uiso 1 1 calc R . . . .
C63 C 0.8138(5) 0.2891(5) 0.4982(4) 0.026(2) Uani 1 1 d . . . . .
C64 C 0.8362(6) 0.3446(5) 0.5195(4) 0.028(2) Uani 1 1 d . . . . .
H64 H 0.8109 0.3651 0.5382 0.034 Uiso 1 1 calc R . . . .
C65 C 0.8953(6) 0.3702(5) 0.5134(4) 0.025(2) Uani 1 1 d . . . . .
C66 C 0.7509(6) 0.2619(5) 0.5044(4) 0.031(3) Uani 1 1 d . . . . .
C67 C 0.7462(6) 0.1991(5) 0.5112(4) 0.029(2) Uani 1 1 d . . . . .
H67 H 0.7829 0.1732 0.5101 0.035 Uiso 1 1 calc R . . . .
C68 C 0.6882(7) 0.1760(6) 0.5194(5) 0.035(3) Uani 1 1 d . . . . .
C69 C 0.6324(6) 0.2099(6) 0.5199(5) 0.037(3) Uani 1 1 d . . . . .
H69 H 0.5927 0.1918 0.5253 0.044 Uiso 1 1 calc R . . . .
C70 C 0.6361(6) 0.2732(6) 0.5122(5) 0.039(3) Uani 1 1 d . . . . .
H70 H 0.5982 0.2982 0.5122 0.047 Uiso 1 1 calc R . . . .
C71 C 0.6943(6) 0.2985(6) 0.5048(5) 0.033(3) Uani 1 1 d . . . . .
H71 H 0.6964 0.3409 0.5000 0.040 Uiso 1 1 calc R . . . .
C72 C 0.9196(5) 0.4296(5) 0.5339(4) 0.026(2) Uani 1 1 d . . . . .
C73 C 0.8787(6) 0.4667(5) 0.5534(4) 0.029(2) Uani 1 1 d . . . . .
H73 H 0.8347 0.4529 0.5534 0.034 Uiso 1 1 calc R . . . .
C74 C 0.9604(6) 0.5398(5) 0.5700(5) 0.032(3) Uani 1 1 d . . . . .
H74 H 0.9768 0.5783 0.5825 0.039 Uiso 1 1 calc R . . . .
C75 C 1.0001(6) 0.5031(5) 0.5496(5) 0.034(3) Uani 1 1 d . . . . .
H75 H 1.0432 0.5176 0.5481 0.041 Uiso 1 1 calc R . . . .
C76 C 0.6681(6) 0.9117(5) 0.5806(4) 0.030(2) Uani 1 1 d . . . . .
H76 H 0.6309 0.9378 0.5795 0.036 Uiso 1 1 calc R . . . .
C77 C 0.7280(6) 0.9372(5) 0.5773(4) 0.030(3) Uani 1 1 d . . . . .
H77 H 0.7319 0.9796 0.5736 0.035 Uiso 1 1 calc R . . . .
C78 C 0.7822(6) 0.8992(6) 0.5793(4) 0.031(3) Uani 1 1 d . . . . .
C79 C 0.7735(6) 0.8386(6) 0.5847(4) 0.030(2) Uani 1 1 d . . . . .
H79 H 0.8102 0.8116 0.5865 0.036 Uiso 1 1 calc R . . . .
C80 C 0.7115(6) 0.8162(5) 0.5877(4) 0.025(2) Uani 1 1 d . . . . .
C81 C 0.8497(6) 0.9244(5) 0.5779(5) 0.034(3) Uani 1 1 d . . . . .
C82 C 0.8714(7) 0.9789(6) 0.6008(5) 0.035(3) Uani 1 1 d . . . . .
H82 H 0.8442 1.0002 0.6177 0.042 Uiso 1 1 calc R . . . .
C83 C 0.9333(7) 1.0012(6) 0.5985(5) 0.041(3) Uani 1 1 d . . . . .
C84 C 0.9747(6) 0.9722(6) 0.5742(5) 0.041(3) Uani 1 1 d . . . . .
H84 H 1.0165 0.9894 0.5725 0.049 Uiso 1 1 calc R . . . .
C85 C 0.9531(7) 0.9177(7) 0.5528(6) 0.048(4) Uani 1 1 d . . . . .
H85 H 0.9809 0.8964 0.5364 0.057 Uiso 1 1 calc R . . . .
C86 C 0.8918(7) 0.8937(7) 0.5547(5) 0.044(3) Uani 1 1 d . . . . .
H86 H 0.8781 0.8556 0.5401 0.053 Uiso 1 1 calc R . . . .
C87 C 0.7012(6) 0.7501(5) 0.5949(4) 0.028(2) Uani 1 1 d . . . . .
C88 C 0.7502(6) 0.7079(5) 0.5923(4) 0.030(3) Uani 1 1 d . . . . .
H88 H 0.7916 0.7215 0.5867 0.036 Uiso 1 1 calc R . . . .
C89 C 0.6336(6) 0.6741(6) 0.6084(5) 0.035(3) Uani 1 1 d . . . . .
H89 H 0.5919 0.6604 0.6134 0.042 Uiso 1 1 calc R . . . .
C90 C 0.6819(7) 0.6316(6) 0.6055(5) 0.036(3) Uani 1 1 d . . . . .
H90 H 0.6733 0.5899 0.6092 0.044 Uiso 1 1 calc R . . . .
C91 C 0.4455(6) 0.7385(5) 0.6022(4) 0.028(2) Uani 1 1 d . . . . .
H91 H 0.4705 0.7153 0.5849 0.034 Uiso 1 1 calc R . . . .
C92 C 0.3871(6) 0.7157(5) 0.6080(4) 0.033(3) Uani 1 1 d . . . . .
H92 H 0.3720 0.6773 0.5947 0.040 Uiso 1 1 calc R . . . .
C93 C 0.3487(5) 0.7475(5) 0.6332(4) 0.029(2) Uani 1 1 d . . . . .
C94 C 0.3753(6) 0.8038(5) 0.6529(4) 0.028(2) Uani 1 1 d . . . . .
H94 H 0.3516 0.8270 0.6712 0.034 Uiso 1 1 calc R . . . .
C95 C 0.4349(5) 0.8249(5) 0.6457(4) 0.027(2) Uani 1 1 d . . . . .
C96 C 0.2833(6) 0.7242(5) 0.6382(5) 0.031(3) Uani 1 1 d . . . . .
C97 C 0.2290(6) 0.7629(6) 0.6367(5) 0.036(3) Uani 1 1 d . . . . .
H97 H 0.2345 0.8052 0.6339 0.043 Uiso 1 1 calc R . . . .
C98 C 0.1669(7) 0.7396(7) 0.6392(6) 0.045(3) Uani 1 1 d . . . . .
H98 H 0.1302 0.7664 0.6381 0.054 Uiso 1 1 calc R . . . .
C99 C 0.1576(7) 0.6789(7) 0.6434(5) 0.045(3) Uani 1 1 d . . . . .
H99 H 0.1148 0.6632 0.6445 0.054 Uiso 1 1 calc R . . . .
C100 C 0.2117(7) 0.6415(6) 0.6461(5) 0.042(3) Uani 1 1 d . . . . .
C101 C 0.2740(6) 0.6616(6) 0.6439(5) 0.035(3) Uani 1 1 d . . . . .
H101 H 0.3103 0.6341 0.6462 0.042 Uiso 1 1 calc R . . . .
C102 C 0.4661(5) 0.8847(5) 0.6656(4) 0.026(2) Uani 1 1 d . . . . .
C103 C 0.4302(6) 0.9271(6) 0.6848(4) 0.031(3) Uani 1 1 d . . . . .
H103 H 0.3858 0.9174 0.6869 0.037 Uiso 1 1 calc R . . . .
C104 C 0.5195(6) 0.9922(6) 0.6978(5) 0.032(3) Uani 1 1 d . . . . .
H104 H 0.5393 1.0305 0.7075 0.038 Uiso 1 1 calc R . . . .
C105 C 0.5568(7) 0.9482(6) 0.6810(5) 0.040(3) Uani 1 1 d . . . . .
H105 H 0.6028 0.9564 0.6818 0.048 Uiso 1 1 calc R . . . .
C106 C 1.5124(8) -0.4705(9) 0.2662(7) 0.060(4) Uani 1 1 d . . . . .
C107 C 1.7807(8) -0.2069(7) 0.2750(6) 0.051(4) Uani 1 1 d . . . . .
C108 C 1.1118(7) -0.0352(6) 0.4917(5) 0.039(3) Uani 1 1 d . . . . .
C109 C 1.4428(9) 0.2206(11) 0.5088(8) 0.076(6) Uani 1 1 d . . . . .
C110 C 0.6606(7) 0.4480(7) 0.6381(5) 0.041(3) Uani 1 1 d . . . . .
C111 C 0.4829(9) 1.2403(7) 0.6909(6) 0.053(4) Uani 1 1 d . . . . .


_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
Ag1 Ag3 3.1466(18) 3_545 ?
Ag1 O15 2.468(11) . ?
Ag1 O16 2.475(11) . ?
Ag1 N3 2.193(10) 4_654 ?
Ag1 N7 2.223(10) . ?
Ag2 N5 2.207(9) . ?
Ag2 N6 2.428(10) . ?
Ag2 N9 2.221(9) . ?
Ag2 N10 2.467(9) . ?
Ag3 Ag1 3.1465(18) 3_455 ?
Ag3 O17 2.587(11) . ?
Ag3 O18 2.558(11) . ?
Ag3 N11 2.218(11) . ?
Ag3 N15 2.219(10) . ?
Ag4 N13 2.206(9) . ?
Ag4 N14 2.509(10) . ?
Ag4 N17 2.220(9) . ?
Ag4 N18 2.499(10) . ?
Ag5 O34 2.748(10) . ?
Ag5 N19 2.254(9) . ?
Ag5 N23 2.259(10) . ?
Ag6 O27A 2.681(10) . ?
Ag6 N21 2.249(9) . ?
Ag6 N22 2.475(10) . ?
Ag6 N25 2.252(10) . ?
Ag6 N26 2.437(11) . ?
Ag7 O31 2.646(14) . ?
Ag7 N1 2.284(10) . ?
Ag7 N2 2.510(10) . ?
Ag7 N27 2.274(10) . ?
S1 O16 1.434(12) . ?
S1 O21 1.416(13) . ?
S1 O22 1.407(13) . ?
S1 C106 1.83(2) . ?
S2 O15 1.443(12) . ?
S2 O19 1.419(10) . ?
S2 O20 1.396(12) . ?
S2 C107 1.826(17) . ?
S3 O18 1.450(11) . ?
S3 O25 1.429(10) . ?
S3 O26 1.426(11) . ?
S3 C108 1.830(14) . ?
S4 O17 1.455(11) . ?
S4 O23 1.426(12) . ?
S4 O24 1.429(11) . ?
S4 C109 1.782(18) . ?
S5 O34 1.443(10) . ?
S5 O35 1.436(10) . ?
S5 O36 1.451(9) . ?
S5 C110 1.846(14) . ?
S6 O30 1.423(13) . ?
S6 O31 1.408(13) . ?
S6 O32 1.427(12) . ?
S6 C111 1.796(16) . ?
S7A O27A 1.452(11) . ?
S7A O28A 1.446(10) . ?
S7A O29A 1.417(10) . ?
S7A C11A 1.859(16) . ?
F1 C106 1.331(19) . ?
F2 C106 1.31(2) . ?
F3 C106 1.35(2) . ?
F4 C107 1.317(19) . ?
F5 C107 1.335(18) . ?
F6 C107 1.324(19) . ?
F7 C108 1.333(16) . ?
F8 C108 1.332(16) . ?
F9 C108 1.341(16) . ?
F10 C109 1.32(2) . ?
F11 C109 1.33(3) . ?
F12 C109 1.32(2) . ?
F13 C110 1.320(16) . ?
F14 C110 1.332(17) . ?
F15 C110 1.331(17) . ?
F16 C111 1.305(19) . ?
F17 C111 1.27(2) . ?
F18 C111 1.37(2) . ?
F19A C11A 1.307(18) . ?
F20A C11A 1.341(19) . ?
F21A C11A 1.31(2) . ?
O1 N4 1.220(18) . ?
O2 N4 1.233(17) . ?
O3 N8 1.249(15) . ?
O4 N8 1.221(16) . ?
O5 N12 1.251(14) . ?
O6 N12 1.210(14) . ?
O7 N16 1.238(15) . ?
O8 N16 1.230(15) . ?
O9 N20 1.239(15) . ?
O10 N20 1.205(15) . ?
O11 N24 1.230(16) . ?
O12 N24 1.245(16) . ?
O13 N28 1.222(17) . ?
O14 N28 1.192(17) . ?
N1 C1 1.351(17) . ?
N1 C5 1.352(17) . ?
N2 C12 1.342(17) . ?
N2 C15 1.327(17) . ?
N3 Ag1 2.193(10) 4_355 ?
N3 C13 1.329(18) . ?
N3 C14 1.377(18) . ?
N4 C8 1.476(17) . ?
N5 C16 1.351(15) . ?
N5 C20 1.361(16) . ?
N6 C27 1.348(16) . ?
N6 C29 1.345(16) . ?
N7 C28 1.343(17) . ?
N7 C30 1.317(18) . ?
N8 C23 1.458(17) . ?
N9 C31 1.354(16) . ?
N9 C35 1.337(15) . ?
N10 C42 1.341(15) . ?
N10 C45 1.342(15) . ?
N11 C43 1.329(16) . ?
N11 C44 1.346(19) . ?
N12 C40 1.464(16) . ?
N13 C46 1.351(15) . ?
N13 C50 1.382(15) . ?
N14 C57 1.343(16) . ?
N14 C59 1.321(16) . ?
N15 C58 1.299(15) . ?
N15 C60 1.328(17) . ?
N16 C53 1.442(17) . ?
N17 C61 1.332(15) . ?
N17 C65 1.365(15) . ?
N18 C72 1.339(15) . ?
N18 C75 1.334(15) . ?
N19 C73 1.344(15) . ?
N19 C74 1.340(16) . ?
N20 C68 1.474(16) . ?
N21 C76 1.321(16) . ?
N21 C80 1.333(16) . ?
N22 C87 1.348(15) . ?
N22 C89 1.325(16) . ?
N23 C88 1.333(16) . ?
N23 C90 1.341(17) . ?
N24 C83 1.466(18) . ?
N25 C91 1.362(15) . ?
N25 C95 1.353(15) . ?
N26 C102 1.351(15) . ?
N26 C105 1.326(17) . ?
N27 C103 1.340(16) . ?
N27 C104 1.331(16) . ?
N28 C100 1.498(18) . ?
C1 H1 0.9500 . ?
C1 C2 1.381(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.39(2) . ?
C3 C4 1.38(2) . ?
C3 C6 1.505(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.365(18) . ?
C5 C12 1.488(18) . ?
C6 C7 1.377(18) . ?
C6 C11 1.40(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(19) . ?
C8 C9 1.40(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.40(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.40(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(19) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.37(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.388(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(19) . ?
C18 C19 1.380(17) . ?
C18 C21 1.471(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(17) . ?
C20 C27 1.477(17) . ?
C21 C22 1.385(18) . ?
C21 C26 1.407(19) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(19) . ?
C23 C24 1.40(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.369(19) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(17) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.346(18) . ?
C30 H30 0.9500 . ?
C31 C32 1.367(18) . ?
C31 C42 1.511(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(16) . ?
C33 C34 1.396(17) . ?
C33 C36 1.493(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(17) . ?
C36 C41 1.382(17) . ?
C37 H37 0.9500 . ?
C37 C38 1.353(18) . ?
C38 H38 0.9500 . ?
C38 C39 1.400(18) . ?
C39 H39 0.9500 . ?
C39 C40 1.402(18) . ?
C40 C41 1.382(18) . ?
C41 H41 0.9500 . ?
C42 C43 1.374(17) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.40(2) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.356(18) . ?
C47 H47 0.9500 . ?
C47 C48 1.397(17) . ?
C48 C49 1.383(16) . ?
C48 C51 1.488(16) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(16) . ?
C50 C57 1.473(16) . ?
C51 C52 1.390(17) . ?
C51 C56 1.392(18) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(18) . ?
C53 C54 1.39(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(19) . ?
C55 H55 0.9500 . ?
C55 C56 1.381(19) . ?
C56 H56 0.9500 . ?
C57 C58 1.423(16) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.389(18) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.392(17) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(17) . ?
C63 C64 1.395(16) . ?
C63 C66 1.471(16) . ?
C64 H64 0.9500 . ?
C64 C65 1.385(17) . ?
C65 C72 1.473(15) . ?
C66 C67 1.410(16) . ?
C66 C71 1.415(18) . ?
C67 H67 0.9500 . ?
C67 C68 1.367(17) . ?
C68 C69 1.368(19) . ?
C69 H69 0.9500 . ?
C69 C70 1.423(19) . ?
C70 H70 0.9500 . ?
C70 C71 1.381(18) . ?
C71 H71 0.9500 . ?
C72 C73 1.387(16) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.379(18) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C76 C77 1.373(17) . ?
C77 H77 0.9500 . ?
C77 C78 1.379(18) . ?
C78 C79 1.367(17) . ?
C78 C81 1.499(17) . ?
C79 H79 0.9500 . ?
C79 C80 1.383(17) . ?
C80 C87 1.500(15) . ?
C81 C82 1.388(18) . ?
C81 C86 1.393(19) . ?
C82 H82 0.9500 . ?
C82 C83 1.377(19) . ?
C83 C84 1.38(2) . ?
C84 H84 0.9500 . ?
C84 C85 1.37(2) . ?
C85 H85 0.9500 . ?
C85 C86 1.38(2) . ?
C86 H86 0.9500 . ?
C87 C88 1.384(17) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
C89 C90 1.382(18) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C91 C92 1.345(18) . ?
C92 H92 0.9500 . ?
C92 C93 1.386(17) . ?
C93 C94 1.417(16) . ?
C93 C96 1.475(16) . ?
C94 H94 0.9500 . ?
C94 C95 1.371(16) . ?
C95 C102 1.513(16) . ?
C96 C97 1.392(19) . ?
C96 C101 1.411(17) . ?
C97 H97 0.9500 . ?
C97 C98 1.390(19) . ?
C98 H98 0.9500 . ?
C98 C99 1.36(2) . ?
C99 H99 0.9500 . ?
C99 C100 1.37(2) . ?
C100 C101 1.367(19) . ?
C101 H101 0.9500 . ?
C102 C103 1.387(17) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?
C104 C105 1.396(18) . ?
C105 H105 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
O15 Ag1 Ag3 67.6(3) . 3_545 ?
O15 Ag1 O16 135.2(4) . . ?
O16 Ag1 Ag3 67.7(3) . 3_545 ?
N3 Ag1 Ag3 84.4(3) 4_654 3_545 ?
N3 Ag1 O15 86.6(4) 4_654 . ?
N3 Ag1 O16 87.7(4) 4_654 . ?
N3 Ag1 N7 177.6(5) 4_654 . ?
N7 Ag1 Ag3 93.3(3) . 3_545 ?
N7 Ag1 O15 91.9(4) . . ?
N7 Ag1 O16 92.1(4) . . ?
N5 Ag2 N6 72.6(4) . . ?
N5 Ag2 N9 165.1(4) . . ?
N5 Ag2 N10 109.9(3) . . ?
N6 Ag2 N10 147.1(4) . . ?
N9 Ag2 N6 114.3(4) . . ?
N9 Ag2 N10 72.0(3) . . ?
O17 Ag3 Ag1 109.0(2) . 3_455 ?
O18 Ag3 Ag1 113.3(3) . 3_455 ?
O18 Ag3 O17 137.7(4) . . ?
N11 Ag3 Ag1 98.9(3) . 3_455 ?
N11 Ag3 O17 89.6(4) . . ?
N11 Ag3 O18 83.2(4) . . ?
N11 Ag3 N15 168.4(4) . . ?
N15 Ag3 Ag1 92.6(3) . 3_455 ?
N15 Ag3 O17 87.9(4) . . ?
N15 Ag3 O18 91.1(4) . . ?
N13 Ag4 N14 72.1(3) . . ?
N13 Ag4 N17 162.8(4) . . ?
N13 Ag4 N18 120.3(3) . . ?
N17 Ag4 N14 104.9(4) . . ?
N17 Ag4 N18 70.9(3) . . ?
N18 Ag4 N14 149.9(3) . . ?
N19 Ag5 O34 99.5(3) . . ?
N19 Ag5 N23 167.0(4) . . ?
N23 Ag5 O34 90.1(4) . . ?
N21 Ag6 O27A 74.7(3) . . ?
N21 Ag6 N22 71.0(4) . . ?
N21 Ag6 N25 159.2(4) . . ?
N21 Ag6 N26 116.7(4) . . ?
N22 Ag6 O27A 74.7(3) . . ?
N25 Ag6 O27A 126.1(3) . . ?
N25 Ag6 N22 110.9(4) . . ?
N25 Ag6 N26 70.7(4) . . ?
N26 Ag6 O27A 85.0(3) . . ?
N26 Ag6 N22 155.7(4) . . ?
N1 Ag7 O31 106.3(5) . . ?
N1 Ag7 N2 70.2(4) . . ?
N2 Ag7 O31 140.2(4) . . ?
N27 Ag7 O31 89.9(5) . . ?
N27 Ag7 N1 162.0(4) . . ?
N27 Ag7 N2 102.4(4) . . ?
O16 S1 C106 102.5(8) . . ?
O21 S1 O16 110.1(10) . . ?
O21 S1 C106 105.0(9) . . ?
O22 S1 O16 114.0(10) . . ?
O22 S1 O21 120.6(11) . . ?
O22 S1 C106 102.2(9) . . ?
O15 S2 C107 103.3(7) . . ?
O19 S2 O15 111.5(7) . . ?
O19 S2 C107 103.3(7) . . ?
O20 S2 O15 117.3(10) . . ?
O20 S2 O19 116.1(10) . . ?
O20 S2 C107 102.7(8) . . ?
O18 S3 C108 101.9(6) . . ?
O25 S3 O18 114.3(6) . . ?
O25 S3 C108 103.1(6) . . ?
O26 S3 O18 115.0(7) . . ?
O26 S3 O25 115.4(6) . . ?
O26 S3 C108 104.7(6) . . ?
O17 S4 C109 102.4(8) . . ?
O23 S4 O17 114.1(8) . . ?
O23 S4 O24 115.7(7) . . ?
O23 S4 C109 102.6(11) . . ?
O24 S4 O17 114.9(7) . . ?
O24 S4 C109 104.6(9) . . ?
O34 S5 O36 115.8(6) . . ?
O34 S5 C110 103.6(6) . . ?
O35 S5 O34 114.7(6) . . ?
O35 S5 O36 113.9(6) . . ?
O35 S5 C110 102.2(6) . . ?
O36 S5 C110 104.2(6) . . ?
O30 S6 O32 112.8(7) . . ?
O30 S6 C111 101.7(9) . . ?
O31 S6 O30 114.0(9) . . ?
O31 S6 O32 116.6(10) . . ?
O31 S6 C111 106.5(8) . . ?
O32 S6 C111 103.1(8) . . ?
O27A S7A C11A 103.2(7) . . ?
O28A S7A O27A 113.5(6) . . ?
O28A S7A C11A 99.8(7) . . ?
O29A S7A O27A 114.8(6) . . ?
O29A S7A O28A 116.9(7) . . ?
O29A S7A C11A 106.1(7) . . ?
S2 O15 Ag1 152.1(8) . . ?
S1 O16 Ag1 152.0(8) . . ?
S4 O17 Ag3 114.3(6) . . ?
S3 O18 Ag3 132.4(6) . . ?
S7A O27A Ag6 147.9(6) . . ?
S6 O31 Ag7 104.4(7) . . ?
S5 O34 Ag5 133.1(6) . . ?
C1 N1 Ag7 123.3(8) . . ?
C1 N1 C5 117.5(11) . . ?
C5 N1 Ag7 118.9(9) . . ?
C12 N2 Ag7 107.5(8) . . ?
C15 N2 Ag7 125.8(8) . . ?
C15 N2 C12 116.7(11) . . ?
C13 N3 Ag1 120.5(9) . 4_355 ?
C13 N3 C14 115.7(12) . . ?
C14 N3 Ag1 123.7(10) . 4_355 ?
O1 N4 O2 122.3(13) . . ?
O1 N4 C8 119.5(12) . . ?
O2 N4 C8 118.2(14) . . ?
C16 N5 Ag2 123.3(8) . . ?
C16 N5 C20 116.0(10) . . ?
C20 N5 Ag2 119.5(8) . . ?
C27 N6 Ag2 110.4(8) . . ?
C29 N6 Ag2 129.7(8) . . ?
C29 N6 C27 117.0(11) . . ?
C28 N7 Ag1 117.6(8) . . ?
C30 N7 Ag1 124.1(9) . . ?
C30 N7 C28 118.2(10) . . ?
O3 N8 C23 118.4(12) . . ?
O4 N8 O3 123.4(11) . . ?
O4 N8 C23 118.2(11) . . ?
C31 N9 Ag2 119.5(8) . . ?
C35 N9 Ag2 122.4(8) . . ?
C35 N9 C31 117.2(10) . . ?
C42 N10 Ag2 108.0(7) . . ?
C42 N10 C45 116.2(10) . . ?
C45 N10 Ag2 126.1(8) . . ?
C43 N11 Ag3 121.6(8) . . ?
C43 N11 C44 117.7(11) . . ?
C44 N11 Ag3 120.0(9) . . ?
O5 N12 C40 117.0(10) . . ?
O6 N12 O5 123.3(11) . . ?
O6 N12 C40 119.7(11) . . ?
C46 N13 Ag4 120.9(8) . . ?
C46 N13 C50 117.2(10) . . ?
C50 N13 Ag4 119.7(8) . . ?
C57 N14 Ag4 108.9(7) . . ?
C59 N14 Ag4 130.9(8) . . ?
C59 N14 C57 117.6(11) . . ?
C58 N15 Ag3 121.8(8) . . ?
C58 N15 C60 117.1(10) . . ?
C60 N15 Ag3 120.8(8) . . ?
O7 N16 C53 119.4(10) . . ?
O8 N16 O7 122.4(11) . . ?
O8 N16 C53 118.2(11) . . ?
C61 N17 Ag4 120.5(8) . . ?
C61 N17 C65 118.2(10) . . ?
C65 N17 Ag4 120.9(8) . . ?
C72 N18 Ag4 111.6(7) . . ?
C75 N18 Ag4 131.3(8) . . ?
C75 N18 C72 116.5(10) . . ?
C73 N19 Ag5 119.0(8) . . ?
C74 N19 Ag5 123.4(8) . . ?
C74 N19 C73 116.7(10) . . ?
O9 N20 C68 116.7(12) . . ?
O10 N20 O9 124.8(12) . . ?
O10 N20 C68 118.4(10) . . ?
C76 N21 Ag6 119.0(8) . . ?
C76 N21 C80 118.3(10) . . ?
C80 N21 Ag6 118.5(8) . . ?
C87 N22 Ag6 111.5(7) . . ?
C89 N22 Ag6 132.2(8) . . ?
C89 N22 C87 116.2(10) . . ?
C88 N23 Ag5 120.5(8) . . ?
C88 N23 C90 117.1(10) . . ?
C90 N23 Ag5 122.4(8) . . ?
O11 N24 O12 122.5(13) . . ?
O11 N24 C83 118.3(11) . . ?
O12 N24 C83 119.2(12) . . ?
C91 N25 Ag6 120.0(8) . . ?
C95 N25 Ag6 121.8(8) . . ?
C95 N25 C91 117.4(10) . . ?
C102 N26 Ag6 114.2(8) . . ?
C105 N26 Ag6 128.2(8) . . ?
C105 N26 C102 116.7(11) . . ?
C103 N27 Ag7 118.9(8) . . ?
C104 N27 Ag7 123.9(8) . . ?
C104 N27 C103 117.0(10) . . ?
O13 N28 C100 116.5(13) . . ?
O14 N28 O13 124.5(14) . . ?
O14 N28 C100 118.9(12) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.3(12) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.4 . . ?
C1 C2 C3 119.1(12) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C6 121.4(13) . . ?
C4 C3 C2 116.6(13) . . ?
C4 C3 C6 121.9(12) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 C3 122.0(12) . . ?
C5 C4 H4 119.0 . . ?
N1 C5 C4 121.3(12) . . ?
N1 C5 C12 115.9(11) . . ?
C4 C5 C12 122.8(12) . . ?
C7 C6 C3 120.8(12) . . ?
C7 C6 C11 120.2(12) . . ?
C11 C6 C3 119.0(12) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 C6 117.9(13) . . ?
C8 C7 H7 121.1 . . ?
C7 C8 N4 118.1(13) . . ?
C7 C8 C9 124.0(13) . . ?
C9 C8 N4 117.9(13) . . ?
C8 C9 H9 121.1 . . ?
C10 C9 C8 117.8(13) . . ?
C10 C9 H9 121.1 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.8(15) . . ?
C11 C10 H10 120.6 . . ?
C6 C11 H11 119.4 . . ?
C10 C11 C6 121.2(14) . . ?
C10 C11 H11 119.4 . . ?
F19A C11A S7A 112.0(10) . . ?
F19A C11A F20A 106.7(13) . . ?
F20A C11A S7A 109.7(12) . . ?
F21A C11A S7A 111.0(11) . . ?
F21A C11A F19A 110.5(15) . . ?
F21A C11A F20A 106.6(13) . . ?
N2 C12 C5 119.3(11) . . ?
N2 C12 C13 120.4(13) . . ?
C13 C12 C5 120.3(12) . . ?
N3 C13 C12 123.4(13) . . ?
N3 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
N3 C14 H14 120.0 . . ?
C15 C14 N3 120.0(13) . . ?
C15 C14 H14 120.0 . . ?
N2 C15 C14 123.8(12) . . ?
N2 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
N5 C16 H16 117.8 . . ?
N5 C16 C17 124.5(11) . . ?
C17 C16 H16 117.8 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.6(12) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 C21 122.5(11) . . ?
C19 C18 C17 117.8(11) . . ?
C19 C18 C21 119.6(11) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(12) . . ?
C20 C19 H19 119.7 . . ?
N5 C20 C19 122.5(12) . . ?
N5 C20 C27 115.5(10) . . ?
C19 C20 C27 122.0(11) . . ?
C22 C21 C18 119.6(11) . . ?
C22 C21 C26 118.1(12) . . ?
C26 C21 C18 122.3(12) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0(12) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 N8 118.5(12) . . ?
C22 C23 C24 121.7(13) . . ?
C24 C23 N8 119.6(12) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 C23 118.3(13) . . ?
C25 C24 H24 120.9 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(13) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 121.1(13) . . ?
C25 C26 H26 119.5 . . ?
N6 C27 C20 119.0(11) . . ?
N6 C27 C28 119.8(11) . . ?
C28 C27 C20 121.2(11) . . ?
N7 C28 C27 120.7(11) . . ?
N7 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
N6 C29 H29 118.7 . . ?
N6 C29 C30 122.6(12) . . ?
C30 C29 H29 118.7 . . ?
N7 C30 C29 121.5(12) . . ?
N7 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
N9 C31 C32 122.1(11) . . ?
N9 C31 C42 115.0(11) . . ?
C32 C31 C42 122.8(11) . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(11) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C34 117.7(11) . . ?
C32 C33 C36 122.7(11) . . ?
C34 C33 C36 119.5(11) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 C33 118.3(11) . . ?
C35 C34 H34 120.9 . . ?
N9 C35 C34 124.1(11) . . ?
N9 C35 H35 117.9 . . ?
C34 C35 H35 117.9 . . ?
C37 C36 C33 121.1(11) . . ?
C41 C36 C33 119.7(11) . . ?
C41 C36 C37 119.2(11) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(12) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 118.7 . . ?
C37 C38 C39 122.6(12) . . ?
C39 C38 H38 118.7 . . ?
C38 C39 H39 122.2 . . ?
C38 C39 C40 115.6(12) . . ?
C40 C39 H39 122.2 . . ?
C39 C40 N12 117.5(11) . . ?
C41 C40 N12 120.0(11) . . ?
C41 C40 C39 122.5(12) . . ?
C36 C41 H41 120.3 . . ?
C40 C41 C36 119.4(11) . . ?
C40 C41 H41 120.3 . . ?
N10 C42 C31 116.5(10) . . ?
N10 C42 C43 122.5(11) . . ?
C43 C42 C31 120.9(11) . . ?
N11 C43 C42 121.3(11) . . ?
N11 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
N11 C44 H44 119.8 . . ?
N11 C44 C45 120.4(12) . . ?
C45 C44 H44 119.8 . . ?
N10 C45 C44 121.7(12) . . ?
N10 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
N13 C46 H46 118.3 . . ?
N13 C46 C47 123.4(11) . . ?
C47 C46 H46 118.3 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.5(11) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 C51 120.2(11) . . ?
C49 C48 C47 116.7(11) . . ?
C49 C48 C51 123.1(11) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.4(11) . . ?
C50 C49 H49 119.3 . . ?
N13 C50 C57 115.8(10) . . ?
C49 C50 N13 120.7(11) . . ?
C49 C50 C57 123.5(10) . . ?
C52 C51 C48 120.4(11) . . ?
C52 C51 C56 118.4(11) . . ?
C56 C51 C48 121.1(11) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 119.9(12) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 N16 118.5(12) . . ?
C52 C53 C54 121.8(13) . . ?
C54 C53 N16 119.7(12) . . ?
C53 C54 H54 121.2 . . ?
C55 C54 C53 117.6(12) . . ?
C55 C54 H54 121.2 . . ?
C54 C55 H55 119.5 . . ?
C56 C55 C54 121.1(12) . . ?
C56 C55 H55 119.5 . . ?
C51 C56 H56 119.5 . . ?
C55 C56 C51 120.9(12) . . ?
C55 C56 H56 119.5 . . ?
N14 C57 C50 119.8(10) . . ?
N14 C57 C58 119.1(10) . . ?
C58 C57 C50 121.0(10) . . ?
N15 C58 C57 122.7(11) . . ?
N15 C58 H58 118.6 . . ?
C57 C58 H58 118.6 . . ?
N14 C59 H59 119.2 . . ?
N14 C59 C60 121.7(11) . . ?
C60 C59 H59 119.2 . . ?
N15 C60 C59 121.7(11) . . ?
N15 C60 H60 119.2 . . ?
C59 C60 H60 119.2 . . ?
N17 C61 H61 117.9 . . ?
N17 C61 C62 124.3(11) . . ?
C62 C61 H61 117.9 . . ?
C61 C62 H62 121.2 . . ?
C63 C62 C61 117.6(11) . . ?
C63 C62 H62 121.2 . . ?
C62 C63 C64 118.9(10) . . ?
C62 C63 C66 120.8(11) . . ?
C64 C63 C66 120.4(10) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.2(11) . . ?
C65 C64 H64 119.9 . . ?
N17 C65 C64 120.9(10) . . ?
N17 C65 C72 117.2(10) . . ?
C64 C65 C72 122.0(10) . . ?
C67 C66 C63 120.7(11) . . ?
C67 C66 C71 118.6(11) . . ?
C71 C66 C63 120.7(11) . . ?
C66 C67 H67 120.5 . . ?
C68 C67 C66 119.0(11) . . ?
C68 C67 H67 120.5 . . ?
C67 C68 N20 117.8(11) . . ?
C67 C68 C69 124.1(12) . . ?
C69 C68 N20 118.1(11) . . ?
C68 C69 H69 121.3 . . ?
C68 C69 C70 117.3(11) . . ?
C70 C69 H69 121.3 . . ?
C69 C70 H70 119.8 . . ?
C71 C70 C69 120.4(12) . . ?
C71 C70 H70 119.8 . . ?
C66 C71 H71 119.7 . . ?
C70 C71 C66 120.6(12) . . ?
C70 C71 H71 119.7 . . ?
N18 C72 C65 118.7(10) . . ?
N18 C72 C73 120.5(10) . . ?
C73 C72 C65 120.7(10) . . ?
N19 C73 C72 122.6(11) . . ?
N19 C73 H73 118.7 . . ?
C72 C73 H73 118.7 . . ?
N19 C74 H74 119.9 . . ?
N19 C74 C75 120.2(11) . . ?
C75 C74 H74 119.9 . . ?
N18 C75 C74 123.5(11) . . ?
N18 C75 H75 118.2 . . ?
C74 C75 H75 118.2 . . ?
N21 C76 H76 118.0 . . ?
N21 C76 C77 124.0(11) . . ?
C77 C76 H76 118.0 . . ?
C76 C77 H77 121.1 . . ?
C76 C77 C78 117.9(11) . . ?
C78 C77 H77 121.1 . . ?
C77 C78 C81 120.5(11) . . ?
C79 C78 C77 118.4(11) . . ?
C79 C78 C81 121.0(11) . . ?
C78 C79 H79 119.8 . . ?
C78 C79 C80 120.3(11) . . ?
C80 C79 H79 119.8 . . ?
N21 C80 C79 121.0(10) . . ?
N21 C80 C87 117.6(10) . . ?
C79 C80 C87 121.4(10) . . ?
C82 C81 C78 119.6(12) . . ?
C82 C81 C86 119.2(12) . . ?
C86 C81 C78 121.3(12) . . ?
C81 C82 H82 120.9 . . ?
C83 C82 C81 118.2(12) . . ?
C83 C82 H82 120.9 . . ?
C82 C83 N24 118.5(13) . . ?
C82 C83 C84 123.3(13) . . ?
C84 C83 N24 118.2(12) . . ?
C83 C84 H84 121.2 . . ?
C85 C84 C83 117.7(12) . . ?
C85 C84 H84 121.2 . . ?
C84 C85 H85 119.6 . . ?
C84 C85 C86 120.8(14) . . ?
C86 C85 H85 119.6 . . ?
C81 C86 H86 119.6 . . ?
C85 C86 C81 120.9(14) . . ?
C85 C86 H86 119.6 . . ?
N22 C87 C80 117.6(10) . . ?
N22 C87 C88 121.1(11) . . ?
C88 C87 C80 121.3(10) . . ?
N23 C88 C87 121.9(11) . . ?
N23 C88 H88 119.0 . . ?
C87 C88 H88 119.0 . . ?
N22 C89 H89 118.4 . . ?
N22 C89 C90 123.1(12) . . ?
C90 C89 H89 118.4 . . ?
N23 C90 C89 120.4(12) . . ?
N23 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
N25 C91 H91 118.4 . . ?
C92 C91 N25 123.1(11) . . ?
C92 C91 H91 118.4 . . ?
C91 C92 H92 119.5 . . ?
C91 C92 C93 121.0(12) . . ?
C93 C92 H92 119.5 . . ?
C92 C93 C94 116.2(11) . . ?
C92 C93 C96 121.7(11) . . ?
C94 C93 C96 122.1(10) . . ?
C93 C94 H94 119.9 . . ?
C95 C94 C93 120.3(10) . . ?
C95 C94 H94 119.9 . . ?
N25 C95 C94 122.0(11) . . ?
N25 C95 C102 115.0(10) . . ?
C94 C95 C102 123.1(10) . . ?
C97 C96 C93 121.2(11) . . ?
C97 C96 C101 118.4(11) . . ?
C101 C96 C93 120.4(11) . . ?
C96 C97 H97 119.9 . . ?
C98 C97 C96 120.2(12) . . ?
C98 C97 H97 119.9 . . ?
C97 C98 H98 119.4 . . ?
C99 C98 C97 121.2(14) . . ?
C99 C98 H98 119.4 . . ?
C98 C99 H99 120.9 . . ?
C98 C99 C100 118.2(13) . . ?
C100 C99 H99 120.9 . . ?
C99 C100 N28 120.3(12) . . ?
C99 C100 C101 123.3(14) . . ?
C101 C100 N28 116.4(12) . . ?
C96 C101 H101 120.7 . . ?
C100 C101 C96 118.7(13) . . ?
C100 C101 H101 120.7 . . ?
N26 C102 C95 117.3(10) . . ?
N26 C102 C103 121.0(11) . . ?
C103 C102 C95 121.7(10) . . ?
N27 C103 C102 121.8(11) . . ?
N27 C103 H103 119.1 . . ?
C102 C103 H103 119.1 . . ?
N27 C104 H104 119.5 . . ?
N27 C104 C105 121.1(12) . . ?
C105 C104 H104 119.5 . . ?
N26 C105 C104 122.2(12) . . ?
N26 C105 H105 118.9 . . ?
C104 C105 H105 118.9 . . ?
F1 C106 S1 112.2(12) . . ?
F1 C106 F3 105.6(16) . . ?
F2 C106 S1 112.6(15) . . ?
F2 C106 F1 106.2(14) . . ?
F2 C106 F3 108.4(16) . . ?
F3 C106 S1 111.5(12) . . ?
F4 C107 S2 111.3(12) . . ?
F4 C107 F5 106.1(13) . . ?
F4 C107 F6 108.4(14) . . ?
F5 C107 S2 110.3(12) . . ?
F6 C107 S2 110.5(11) . . ?
F6 C107 F5 110.2(14) . . ?
F7 C108 S3 110.4(10) . . ?
F7 C108 F9 108.7(11) . . ?
F8 C108 S3 112.0(9) . . ?
F8 C108 F7 107.5(12) . . ?
F8 C108 F9 108.4(11) . . ?
F9 C108 S3 109.7(10) . . ?
F10 C109 S4 112.3(14) . . ?
F10 C109 F11 104(2) . . ?
F11 C109 S4 112.4(16) . . ?
F12 C109 S4 111.4(16) . . ?
F12 C109 F10 110(2) . . ?
F12 C109 F11 106.3(17) . . ?
F13 C110 S5 110.6(9) . . ?
F13 C110 F14 107.3(12) . . ?
F13 C110 F15 109.5(12) . . ?
F14 C110 S5 110.2(10) . . ?
F15 C110 S5 109.8(9) . . ?
F15 C110 F14 109.4(12) . . ?
F16 C111 S6 111.7(12) . . ?
F16 C111 F18 102.5(14) . . ?
F17 C111 S6 115.3(13) . . ?
F17 C111 F16 111.8(16) . . ?
F17 C111 F18 104.6(16) . . ?
F18 C111 S6 109.8(12) . . ?

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 N3 C13 C12 174.5(10) 4_355 . . . ?
Ag1 N3 C14 C15 -175.2(11) 4_355 . . . ?
Ag1 N7 C28 C27 -170.8(10) . . . . ?
Ag1 N7 C30 C29 172.9(10) . . . . ?
Ag2 N5 C16 C17 169.0(10) . . . . ?
Ag2 N5 C20 C19 -167.1(9) . . . . ?
Ag2 N5 C20 C27 13.1(15) . . . . ?
Ag2 N6 C27 C20 16.2(14) . . . . ?
Ag2 N6 C27 C28 -163.2(10) . . . . ?
Ag2 N6 C29 C30 161.7(10) . . . . ?
Ag2 N9 C31 C32 -171.8(9) . . . . ?
Ag2 N9 C31 C42 10.4(14) . . . . ?
Ag2 N9 C35 C34 171.2(10) . . . . ?
Ag2 N10 C42 C31 32.9(12) . . . . ?
Ag2 N10 C42 C43 -147.2(10) . . . . ?
Ag2 N10 C45 C44 141.6(11) . . . . ?
Ag3 N11 C43 C42 -173.8(9) . . . . ?
Ag3 N11 C44 C45 174.8(10) . . . . ?
Ag3 N15 C58 C57 -172.4(9) . . . . ?
Ag3 N15 C60 C59 174.7(9) . . . . ?
Ag4 N13 C46 C47 161.3(10) . . . . ?
Ag4 N13 C50 C49 -160.5(9) . . . . ?
Ag4 N13 C50 C57 16.9(14) . . . . ?
Ag4 N14 C57 C50 17.0(13) . . . . ?
Ag4 N14 C57 C58 -159.5(9) . . . . ?
Ag4 N14 C59 C60 157.3(10) . . . . ?
Ag4 N17 C61 C62 173.1(9) . . . . ?
Ag4 N17 C65 C64 -173.4(9) . . . . ?
Ag4 N17 C65 C72 8.2(14) . . . . ?
Ag4 N18 C72 C65 6.3(14) . . . . ?
Ag4 N18 C72 C73 -171.3(9) . . . . ?
Ag4 N18 C75 C74 170.7(10) . . . . ?
Ag5 N19 C73 C72 172.0(9) . . . . ?
Ag5 N19 C74 C75 -170.1(10) . . . . ?
Ag5 N23 C88 C87 -179.2(9) . . . . ?
Ag5 N23 C90 C89 178.7(10) . . . . ?
Ag6 N21 C76 C77 157.8(10) . . . . ?
Ag6 N21 C80 C79 -157.6(9) . . . . ?
Ag6 N21 C80 C87 20.9(14) . . . . ?
Ag6 N22 C87 C80 -7.0(13) . . . . ?
Ag6 N22 C87 C88 172.5(10) . . . . ?
Ag6 N22 C89 C90 -171.9(10) . . . . ?
Ag6 N25 C91 C92 172.0(9) . . . . ?
Ag6 N25 C95 C94 -171.5(9) . . . . ?
Ag6 N25 C95 C102 8.4(14) . . . . ?
Ag6 N26 C102 C95 9.4(13) . . . . ?
Ag6 N26 C102 C103 -170.5(9) . . . . ?
Ag6 N26 C105 C104 165.1(10) . . . . ?
Ag7 N1 C1 C2 170.8(10) . . . . ?
Ag7 N1 C5 C4 -171.8(9) . . . . ?
Ag7 N1 C5 C12 7.6(15) . . . . ?
Ag7 N2 C12 C5 -30.3(13) . . . . ?
Ag7 N2 C12 C13 147.6(11) . . . . ?
Ag7 N2 C15 C14 -141.7(12) . . . . ?
Ag7 N27 C103 C102 174.9(9) . . . . ?
Ag7 N27 C104 C105 -178.3(10) . . . . ?
O1 N4 C8 C7 -6.0(19) . . . . ?
O1 N4 C8 C9 173.2(13) . . . . ?
O2 N4 C8 C7 175.6(12) . . . . ?
O2 N4 C8 C9 -5.2(18) . . . . ?
O3 N8 C23 C22 -173.6(12) . . . . ?
O3 N8 C23 C24 9.9(18) . . . . ?
O4 N8 C23 C22 8.1(18) . . . . ?
O4 N8 C23 C24 -168.3(12) . . . . ?
O5 N12 C40 C39 -169.0(11) . . . . ?
O5 N12 C40 C41 12.2(17) . . . . ?
O6 N12 C40 C39 11.3(18) . . . . ?
O6 N12 C40 C41 -167.6(12) . . . . ?
O7 N16 C53 C52 6.8(19) . . . . ?
O7 N16 C53 C54 -172.6(13) . . . . ?
O8 N16 C53 C52 -174.0(13) . . . . ?
O8 N16 C53 C54 7(2) . . . . ?
O9 N20 C68 C67 -168.7(12) . . . . ?
O9 N20 C68 C69 13.2(18) . . . . ?
O10 N20 C68 C67 11.1(18) . . . . ?
O10 N20 C68 C69 -166.9(12) . . . . ?
O11 N24 C83 C82 4(2) . . . . ?
O11 N24 C83 C84 -175.3(13) . . . . ?
O12 N24 C83 C82 -174.0(13) . . . . ?
O12 N24 C83 C84 7(2) . . . . ?
O13 N28 C100 C99 11(2) . . . . ?
O13 N28 C100 C101 -168.1(15) . . . . ?
O14 N28 C100 C99 -171.0(14) . . . . ?
O14 N28 C100 C101 9(2) . . . . ?
O15 S2 C107 F4 -177.2(11) . . . . ?
O15 S2 C107 F5 -59.8(14) . . . . ?
O15 S2 C107 F6 62.3(12) . . . . ?
O16 S1 C106 F1 62.7(14) . . . . ?
O16 S1 C106 F2 -177.6(13) . . . . ?
O16 S1 C106 F3 -55.5(14) . . . . ?
O17 S4 C109 F10 -179.3(19) . . . . ?
O17 S4 C109 F11 63.7(15) . . . . ?
O17 S4 C109 F12 -55.5(19) . . . . ?
O18 S3 C108 F7 54.0(11) . . . . ?
O18 S3 C108 F8 173.9(9) . . . . ?
O18 S3 C108 F9 -65.7(11) . . . . ?
O19 S2 O15 Ag1 88.5(16) . . . . ?
O19 S2 C107 F4 66.4(12) . . . . ?
O19 S2 C107 F5 -176.1(12) . . . . ?
O19 S2 C107 F6 -54.0(13) . . . . ?
O20 S2 O15 Ag1 -134.0(15) . . . . ?
O20 S2 C107 F4 -54.8(14) . . . . ?
O20 S2 C107 F5 62.7(15) . . . . ?
O20 S2 C107 F6 -175.2(13) . . . . ?
O21 S1 O16 Ag1 122.0(17) . . . . ?
O21 S1 C106 F1 -52.3(16) . . . . ?
O21 S1 C106 F2 67.4(15) . . . . ?
O21 S1 C106 F3 -170.6(13) . . . . ?
O22 S1 O16 Ag1 -98.9(18) . . . . ?
O22 S1 C106 F1 -179.0(14) . . . . ?
O22 S1 C106 F2 -59.3(16) . . . . ?
O22 S1 C106 F3 62.8(16) . . . . ?
O23 S4 O17 Ag3 44.3(9) . . . . ?
O23 S4 C109 F10 -61(2) . . . . ?
O23 S4 C109 F11 -177.8(14) . . . . ?
O23 S4 C109 F12 63.1(19) . . . . ?
O24 S4 O17 Ag3 -92.8(8) . . . . ?
O24 S4 C109 F10 60(2) . . . . ?
O24 S4 C109 F11 -56.5(16) . . . . ?
O24 S4 C109 F12 -175.7(16) . . . . ?
O25 S3 O18 Ag3 -74.8(10) . . . . ?
O25 S3 C108 F7 -64.7(10) . . . . ?
O25 S3 C108 F8 55.1(11) . . . . ?
O25 S3 C108 F9 175.5(9) . . . . ?
O26 S3 O18 Ag3 62.1(10) . . . . ?
O26 S3 C108 F7 174.1(9) . . . . ?
O26 S3 C108 F8 -66.1(11) . . . . ?
O26 S3 C108 F9 54.3(11) . . . . ?
O27A S7A C11A F19A -159.6(12) . . . . ?
O27A S7A C11A F20A 82.2(11) . . . . ?
O27A S7A C11A F21A -35.4(13) . . . . ?
O28A S7A O27A Ag6 126.8(10) . . . . ?
O28A S7A C11A F19A -42.4(13) . . . . ?
O28A S7A C11A F20A -160.7(10) . . . . ?
O28A S7A C11A F21A 81.7(12) . . . . ?
O29A S7A O27A Ag6 -11.2(13) . . . . ?
O29A S7A C11A F19A 79.4(13) . . . . ?
O29A S7A C11A F20A -38.9(12) . . . . ?
O29A S7A C11A F21A -156.5(11) . . . . ?
O30 S6 O31 Ag7 31.1(11) . . . . ?
O30 S6 C111 F16 73.7(14) . . . . ?
O30 S6 C111 F17 -55.4(17) . . . . ?
O30 S6 C111 F18 -173.3(11) . . . . ?
O31 S6 C111 F16 -45.9(15) . . . . ?
O31 S6 C111 F17 -175.0(17) . . . . ?
O31 S6 C111 F18 67.1(14) . . . . ?
O32 S6 O31 Ag7 -103.1(8) . . . . ?
O32 S6 C111 F16 -169.2(12) . . . . ?
O32 S6 C111 F17 61.7(17) . . . . ?
O32 S6 C111 F18 -56.2(13) . . . . ?
O34 S5 C110 F13 51.3(11) . . . . ?
O34 S5 C110 F14 -67.1(11) . . . . ?
O34 S5 C110 F15 172.3(10) . . . . ?
O35 S5 O34 Ag5 140.9(7) . . . . ?
O35 S5 C110 F13 170.9(10) . . . . ?
O35 S5 C110 F14 52.4(11) . . . . ?
O35 S5 C110 F15 -68.2(11) . . . . ?
O36 S5 O34 Ag5 4.9(10) . . . . ?
O36 S5 C110 F13 -70.3(11) . . . . ?
O36 S5 C110 F14 171.3(10) . . . . ?
O36 S5 C110 F15 50.6(11) . . . . ?
N1 C1 C2 C3 1(2) . . . . ?
N1 C5 C12 N2 18.1(17) . . . . ?
N1 C5 C12 C13 -159.8(13) . . . . ?
N2 C12 C13 N3 1(2) . . . . ?
N3 C14 C15 N2 0(2) . . . . ?
N4 C8 C9 C10 -176.9(13) . . . . ?
N5 C16 C17 C18 -3(2) . . . . ?
N5 C20 C27 N6 -20.3(17) . . . . ?
N5 C20 C27 C28 159.2(12) . . . . ?
N6 C27 C28 N7 -4(2) . . . . ?
N6 C29 C30 N7 -1(2) . . . . ?
N8 C23 C24 C25 178.6(13) . . . . ?
N9 C31 C32 C33 1.2(19) . . . . ?
N9 C31 C42 N10 -31.4(16) . . . . ?
N9 C31 C42 C43 148.8(12) . . . . ?
N10 C42 C43 N11 1(2) . . . . ?
N11 C44 C45 N10 -3(2) . . . . ?
N12 C40 C41 C36 178.8(11) . . . . ?
N13 C46 C47 C48 -1(2) . . . . ?
N13 C50 C57 N14 -23.5(16) . . . . ?
N13 C50 C57 C58 153.0(11) . . . . ?
N14 C57 C58 N15 -3.8(19) . . . . ?
N14 C59 C60 N15 -1(2) . . . . ?
N16 C53 C54 C55 175.5(13) . . . . ?
N17 C61 C62 C63 0.8(19) . . . . ?
N17 C65 C72 N18 -9.8(17) . . . . ?
N17 C65 C72 C73 167.8(11) . . . . ?
N18 C72 C73 N19 -2(2) . . . . ?
N19 C74 C75 N18 -1(2) . . . . ?
N20 C68 C69 C70 176.8(12) . . . . ?
N21 C76 C77 C78 -0.7(19) . . . . ?
N21 C80 C87 N22 -8.0(17) . . . . ?
N21 C80 C87 C88 172.5(11) . . . . ?
N22 C87 C88 N23 2(2) . . . . ?
N22 C89 C90 N23 -1(2) . . . . ?
N24 C83 C84 C85 177.1(14) . . . . ?
N25 C91 C92 C93 -0.2(19) . . . . ?
N25 C95 C102 N26 -11.9(16) . . . . ?
N25 C95 C102 C103 168.0(11) . . . . ?
N26 C102 C103 N27 2.9(19) . . . . ?
N27 C104 C105 N26 5(2) . . . . ?
N28 C100 C101 C96 179.1(12) . . . . ?
C1 N1 C5 C4 1.5(19) . . . . ?
C1 N1 C5 C12 -179.1(11) . . . . ?
C1 C2 C3 C4 1.2(19) . . . . ?
C1 C2 C3 C6 179.8(12) . . . . ?
C2 C3 C4 C5 -1.9(19) . . . . ?
C2 C3 C6 C7 -36.7(19) . . . . ?
C2 C3 C6 C11 144.8(14) . . . . ?
C3 C4 C5 N1 1(2) . . . . ?
C3 C4 C5 C12 -178.8(12) . . . . ?
C3 C6 C7 C8 -176.6(12) . . . . ?
C3 C6 C11 C10 175.6(13) . . . . ?
C4 C3 C6 C7 141.8(13) . . . . ?
C4 C3 C6 C11 -36.7(19) . . . . ?
C4 C5 C12 N2 -162.5(12) . . . . ?
C4 C5 C12 C13 19.7(19) . . . . ?
C5 N1 C1 C2 -2(2) . . . . ?
C5 C12 C13 N3 179.3(13) . . . . ?
C6 C3 C4 C5 179.4(12) . . . . ?
C6 C7 C8 N4 177.6(11) . . . . ?
C6 C7 C8 C9 -2(2) . . . . ?
C7 C6 C11 C10 -3(2) . . . . ?
C7 C8 C9 C10 2(2) . . . . ?
C8 C9 C10 C11 -3(2) . . . . ?
C9 C10 C11 C6 3(2) . . . . ?
C11 C6 C7 C8 1.8(19) . . . . ?
C11A S7A O27A Ag6 -126.2(11) . . . . ?
C12 N2 C15 C14 -1(2) . . . . ?
C13 N3 C14 C15 1(2) . . . . ?
C14 N3 C13 C12 -2(2) . . . . ?
C15 N2 C12 C5 -178.0(12) . . . . ?
C15 N2 C12 C13 -0.1(19) . . . . ?
C16 N5 C20 C19 1.0(18) . . . . ?
C16 N5 C20 C27 -178.9(11) . . . . ?
C16 C17 C18 C19 2.5(19) . . . . ?
C16 C17 C18 C21 -174.4(12) . . . . ?
C17 C18 C19 C20 -0.3(19) . . . . ?
C17 C18 C21 C22 35(2) . . . . ?
C17 C18 C21 C26 -146.4(14) . . . . ?
C18 C19 C20 N5 -2(2) . . . . ?
C18 C19 C20 C27 178.3(12) . . . . ?
C18 C21 C22 C23 176.8(12) . . . . ?
C18 C21 C26 C25 -178.6(13) . . . . ?
C19 C18 C21 C22 -142.0(13) . . . . ?
C19 C18 C21 C26 37(2) . . . . ?
C19 C20 C27 N6 159.9(12) . . . . ?
C19 C20 C27 C28 -20.6(19) . . . . ?
C20 N5 C16 C17 1.5(18) . . . . ?
C20 C27 C28 N7 176.9(12) . . . . ?
C21 C18 C19 C20 176.7(12) . . . . ?
C21 C22 C23 N8 -175.6(12) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C22 C21 C26 C25 0(2) . . . . ?
C22 C23 C24 C25 2(2) . . . . ?
C23 C24 C25 C26 -4(2) . . . . ?
C24 C25 C26 C21 3(2) . . . . ?
C26 C21 C22 C23 -2(2) . . . . ?
C27 N6 C29 C30 3(2) . . . . ?
C28 N7 C30 C29 -3(2) . . . . ?
C29 N6 C27 C20 178.8(12) . . . . ?
C29 N6 C27 C28 -0.6(18) . . . . ?
C30 N7 C28 C27 6(2) . . . . ?
C31 N9 C35 C34 1.8(19) . . . . ?
C31 C32 C33 C34 0.0(18) . . . . ?
C31 C32 C33 C36 -179.0(11) . . . . ?
C31 C42 C43 N11 -179.3(12) . . . . ?
C32 C31 C42 N10 150.9(12) . . . . ?
C32 C31 C42 C43 -29.0(19) . . . . ?
C32 C33 C34 C35 -0.2(18) . . . . ?
C32 C33 C36 C37 33.6(18) . . . . ?
C32 C33 C36 C41 -146.6(12) . . . . ?
C33 C34 C35 N9 -1(2) . . . . ?
C33 C36 C37 C38 176.5(12) . . . . ?
C33 C36 C41 C40 -176.7(11) . . . . ?
C34 C33 C36 C37 -145.3(12) . . . . ?
C34 C33 C36 C41 34.4(17) . . . . ?
C35 N9 C31 C32 -2.0(18) . . . . ?
C35 N9 C31 C42 -179.8(11) . . . . ?
C36 C33 C34 C35 178.7(11) . . . . ?
C36 C37 C38 C39 0(2) . . . . ?
C37 C36 C41 C40 3.0(18) . . . . ?
C37 C38 C39 C40 3(2) . . . . ?
C38 C39 C40 N12 178.5(11) . . . . ?
C38 C39 C40 C41 -2.7(19) . . . . ?
C39 C40 C41 C36 0.0(19) . . . . ?
C41 C36 C37 C38 -3.3(18) . . . . ?
C42 N10 C45 C44 -0.2(19) . . . . ?
C42 C31 C32 C33 178.8(11) . . . . ?
C43 N11 C44 C45 4(2) . . . . ?
C44 N11 C43 C42 -4(2) . . . . ?
C45 N10 C42 C31 -178.8(11) . . . . ?
C45 N10 C42 C43 1.1(18) . . . . ?
C46 N13 C50 C49 3.1(17) . . . . ?
C46 N13 C50 C57 -179.5(11) . . . . ?
C46 C47 C48 C49 3.0(18) . . . . ?
C46 C47 C48 C51 -179.0(11) . . . . ?
C47 C48 C49 C50 -2.0(18) . . . . ?
C47 C48 C51 C52 35.7(18) . . . . ?
C47 C48 C51 C56 -141.2(13) . . . . ?
C48 C49 C50 N13 -1.0(19) . . . . ?
C48 C49 C50 C57 -178.3(11) . . . . ?
C48 C51 C52 C53 -174.0(12) . . . . ?
C48 C51 C56 C55 174.2(13) . . . . ?
C49 C48 C51 C52 -146.4(12) . . . . ?
C49 C48 C51 C56 36.7(18) . . . . ?
C49 C50 C57 N14 153.9(12) . . . . ?
C49 C50 C57 C58 -29.6(18) . . . . ?
C50 N13 C46 C47 -2.1(18) . . . . ?
C50 C57 C58 N15 179.7(11) . . . . ?
C51 C48 C49 C50 -180.0(11) . . . . ?
C51 C52 C53 N16 -179.0(12) . . . . ?
C51 C52 C53 C54 0(2) . . . . ?
C52 C51 C56 C55 -3(2) . . . . ?
C52 C53 C54 C55 -4(2) . . . . ?
C53 C54 C55 C56 4(2) . . . . ?
C54 C55 C56 C51 -1(2) . . . . ?
C56 C51 C52 C53 2.9(19) . . . . ?
C57 N14 C59 C60 -2.0(18) . . . . ?
C58 N15 C60 C59 1.2(19) . . . . ?
C59 N14 C57 C50 -179.4(11) . . . . ?
C59 N14 C57 C58 4.1(17) . . . . ?
C60 N15 C58 C57 1.1(19) . . . . ?
C61 N17 C65 C64 -0.3(17) . . . . ?
C61 N17 C65 C72 -178.7(11) . . . . ?
C61 C62 C63 C64 -1.3(17) . . . . ?
C61 C62 C63 C66 179.5(11) . . . . ?
C62 C63 C64 C65 1.0(18) . . . . ?
C62 C63 C66 C67 38.2(17) . . . . ?
C62 C63 C66 C71 -143.3(12) . . . . ?
C63 C64 C65 N17 -0.3(18) . . . . ?
C63 C64 C65 C72 178.1(11) . . . . ?
C63 C66 C67 C68 176.6(12) . . . . ?
C63 C66 C71 C70 -177.9(12) . . . . ?
C64 C63 C66 C67 -141.0(12) . . . . ?
C64 C63 C66 C71 37.5(18) . . . . ?
C64 C65 C72 N18 171.8(12) . . . . ?
C64 C65 C72 C73 -10.5(19) . . . . ?
C65 N17 C61 C62 0.0(19) . . . . ?
C65 C72 C73 N19 -179.7(11) . . . . ?
C66 C63 C64 C65 -179.7(11) . . . . ?
C66 C67 C68 N20 -175.7(11) . . . . ?
C66 C67 C68 C69 2(2) . . . . ?
C67 C66 C71 C70 0.6(19) . . . . ?
C67 C68 C69 C70 -1(2) . . . . ?
C68 C69 C70 C71 0(2) . . . . ?
C69 C70 C71 C66 1(2) . . . . ?
C71 C66 C67 C68 -1.9(18) . . . . ?
C72 N18 C75 C74 1(2) . . . . ?
C73 N19 C74 C75 -0.8(18) . . . . ?
C74 N19 C73 C72 2.3(18) . . . . ?
C75 N18 C72 C65 178.1(11) . . . . ?
C75 N18 C72 C73 0.5(18) . . . . ?
C76 N21 C80 C79 -1.0(18) . . . . ?
C76 N21 C80 C87 177.6(11) . . . . ?
C76 C77 C78 C79 -0.2(18) . . . . ?
C76 C77 C78 C81 -177.5(12) . . . . ?
C77 C78 C79 C80 0.4(19) . . . . ?
C77 C78 C81 C82 36.3(19) . . . . ?
C77 C78 C81 C86 -144.8(14) . . . . ?
C78 C79 C80 N21 0.1(19) . . . . ?
C78 C79 C80 C87 -178.4(11) . . . . ?
C78 C81 C82 C83 -179.3(12) . . . . ?
C78 C81 C86 C85 178.7(14) . . . . ?
C79 C78 C81 C82 -140.9(13) . . . . ?
C79 C78 C81 C86 37.9(19) . . . . ?
C79 C80 C87 N22 170.5(11) . . . . ?
C79 C80 C87 C88 -9.0(19) . . . . ?
C80 N21 C76 C77 1.3(18) . . . . ?
C80 C87 C88 N23 -178.3(11) . . . . ?
C81 C78 C79 C80 177.8(12) . . . . ?
C81 C82 C83 N24 -178.6(12) . . . . ?
C81 C82 C83 C84 0(2) . . . . ?
C82 C81 C86 C85 -2(2) . . . . ?
C82 C83 C84 C85 -2(2) . . . . ?
C83 C84 C85 C86 1(2) . . . . ?
C84 C85 C86 C81 1(2) . . . . ?
C86 C81 C82 C83 2(2) . . . . ?
C87 N22 C89 C90 3.1(19) . . . . ?
C88 N23 C90 C89 0(2) . . . . ?
C89 N22 C87 C80 176.9(11) . . . . ?
C89 N22 C87 C88 -3.6(18) . . . . ?
C90 N23 C88 C87 -0.3(19) . . . . ?
C91 N25 C95 C94 -1.3(18) . . . . ?
C91 N25 C95 C102 178.6(10) . . . . ?
C91 C92 C93 C94 -1.3(18) . . . . ?
C91 C92 C93 C96 177.6(11) . . . . ?
C92 C93 C94 C95 1.6(17) . . . . ?
C92 C93 C96 C97 -142.4(13) . . . . ?
C92 C93 C96 C101 36.4(18) . . . . ?
C93 C94 C95 N25 -0.2(19) . . . . ?
C93 C94 C95 C102 179.8(11) . . . . ?
C93 C96 C97 C98 176.9(12) . . . . ?
C93 C96 C101 C100 -176.8(12) . . . . ?
C94 C93 C96 C97 36.5(19) . . . . ?
C94 C93 C96 C101 -144.7(12) . . . . ?
C94 C95 C102 N26 168.1(12) . . . . ?
C94 C95 C102 C103 -12.0(18) . . . . ?
C95 N25 C91 C92 1.6(18) . . . . ?
C95 C102 C103 N27 -176.9(11) . . . . ?
C96 C93 C94 C95 -177.4(11) . . . . ?
C96 C97 C98 C99 0(2) . . . . ?
C97 C96 C101 C100 2.0(19) . . . . ?
C97 C98 C99 C100 1(2) . . . . ?
C98 C99 C100 N28 179.2(13) . . . . ?
C98 C99 C100 C101 -1(2) . . . . ?
C99 C100 C101 C96 0(2) . . . . ?
C101 C96 C97 C98 -2(2) . . . . ?
C102 N26 C105 C104 -3(2) . . . . ?
C103 N27 C104 C105 -2.1(19) . . . . ?
C104 N27 C103 C102 -1.5(18) . . . . ?
C105 N26 C102 C95 179.4(12) . . . . ?
C105 N26 C102 C103 -0.5(18) . . . . ?
C106 S1 O16 Ag1 10.8(19) . . . . ?
C107 S2 O15 Ag1 -21.8(17) . . . . ?
C108 S3 O18 Ag3 174.7(8) . . . . ?
C109 S4 O17 Ag3 154.4(9) . . . . ?
C110 S5 O34 Ag5 -108.5(8) . . . . ?
C111 S6 O31 Ag7 142.5(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1872471'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;
_audit_creation_date             2018-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 Cu2 N8 O14 S2'
_chemical_formula_sum            'C32 H28 Cu2 N8 O14 S2'
_chemical_formula_weight         939.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5753(5)
_cell_length_b                   9.5924(5)
_cell_length_c                   10.1968(5)
_cell_angle_alpha                112.189(3)
_cell_angle_beta                 95.042(4)
_cell_angle_gamma                102.088(3)
_cell_volume                     833.44(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4473
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.435
_cell_measurement_theta_min      4.766
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.742
_exptl_absorpt_coefficient_mu    3.529
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.4949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0934 before and 0.0655 after correction. The Ratio of minimum to maximum transmission is 0.6572. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8144
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.479
_diffrn_reflns_theta_min         4.765
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'standard sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2673
_reflns_number_total             3028
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX 3 (Bruker, 2016) '
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.199
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         3028
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1240P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1586
_refine_special_details          ?
_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, All O(H) groups
2. Restrained distances
 O1-H1
 0.87 with sigma of 0.01
 C16-H1
 1.900684 with sigma of 0.02
 Cu1-H1
 2.630102 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C3(H3), C6(H6), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
  C15(H15)
3.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.24635(4) 0.52399(5) 0.60901(4) 0.0254(2) Uani 1 1 d D . . . .
S1 S -0.07437(7) 0.31341(8) 0.54339(8) 0.0263(2) Uani 1 1 d . . . . .
O1 O 0.1834(3) 0.5795(3) 0.8253(3) 0.0385(6) Uani 1 1 d D . . . .
H1 H 0.0897(13) 0.537(6) 0.807(2) 0.058 Uiso 1 1 d DR . . . .
O2 O 0.0668(2) 0.3701(3) 0.5039(2) 0.0281(5) Uani 1 1 d . . . . .
O3 O -0.0899(2) 0.1553(3) 0.5295(3) 0.0358(5) Uani 1 1 d . . . . .
O4 O -0.1940(2) 0.3127(3) 0.4385(3) 0.0314(5) Uani 1 1 d . . . . .
O5 O -0.0812(2) 0.4200(3) 0.6898(3) 0.0352(5) Uani 1 1 d . . . . .
O6 O 1.4323(3) 1.1092(3) 0.9453(3) 0.0373(6) Uani 1 1 d . . . . .
O7 O 1.3663(3) 1.3075(3) 0.9337(3) 0.0381(6) Uani 1 1 d . . . . .
N1 N 0.4505(3) 0.6561(3) 0.6802(3) 0.0261(5) Uani 1 1 d . . . . .
N2 N 0.3488(3) 0.3609(3) 0.6171(3) 0.0258(5) Uani 1 1 d . . . . .
N3 N 0.5150(3) 0.1668(3) 0.6481(3) 0.0304(6) Uani 1 1 d . . . . .
N4 N 1.3393(3) 1.1714(3) 0.9201(3) 0.0320(6) Uani 1 1 d . . . . .
C1 C 0.2873(3) 0.2117(4) 0.5852(3) 0.0286(6) Uani 1 1 d . . . . .
H1A H 0.1852 0.1712 0.5527 0.034 Uiso 1 1 calc R . . . .
C2 C 0.3714(3) 0.1142(4) 0.5991(4) 0.0307(6) Uani 1 1 d . . . . .
H2 H 0.3256 0.0071 0.5730 0.037 Uiso 1 1 calc R . . . .
C3 C 0.5749(3) 0.3172(4) 0.6797(3) 0.0289(6) Uani 1 1 d . . . . .
H3 H 0.6766 0.3582 0.7143 0.035 Uiso 1 1 calc R . . . .
C4 C 0.4934(3) 0.4156(4) 0.6637(3) 0.0266(6) Uani 1 1 d . . . . .
C5 C 0.5528(3) 0.5821(4) 0.6930(3) 0.0263(6) Uani 1 1 d . . . . .
C6 C 0.7010(3) 0.6587(4) 0.7272(3) 0.0266(6) Uani 1 1 d . . . . .
H6 H 0.7713 0.6035 0.7325 0.032 Uiso 1 1 calc R . . . .
C7 C 0.7453(3) 0.8170(4) 0.7535(3) 0.0273(6) Uani 1 1 d . . . . .
C8 C 0.6347(3) 0.8913(4) 0.7451(3) 0.0298(6) Uani 1 1 d . . . . .
H8 H 0.6591 0.9995 0.7656 0.036 Uiso 1 1 calc R . . . .
C9 C 0.4920(3) 0.8074(4) 0.7075(3) 0.0295(7) Uani 1 1 d . . . . .
H9 H 0.4194 0.8595 0.7004 0.035 Uiso 1 1 calc R . . . .
C10 C 0.9004(3) 0.9053(4) 0.7904(3) 0.0287(6) Uani 1 1 d . . . . .
C11 C 1.0091(3) 0.8466(4) 0.8353(3) 0.0278(6) Uani 1 1 d . . . . .
H11 H 0.9834 0.7467 0.8380 0.033 Uiso 1 1 calc R . . . .
C12 C 1.1526(3) 0.9313(4) 0.8755(3) 0.0296(6) Uani 1 1 d . . . . .
H12 H 1.2258 0.8906 0.9051 0.036 Uiso 1 1 calc R . . . .
C13 C 1.1878(3) 1.0771(4) 0.8718(3) 0.0298(6) Uani 1 1 d . . . . .
C14 C 1.0840(4) 1.1378(4) 0.8236(3) 0.0313(7) Uani 1 1 d . . . . .
H14 H 1.1108 1.2374 0.8205 0.038 Uiso 1 1 calc R . . . .
C15 C 0.9415(3) 1.0497(4) 0.7807(3) 0.0303(7) Uani 1 1 d . . . . .
H15 H 0.8700 1.0875 0.7439 0.036 Uiso 1 1 calc R . . . .
C16 C 0.2348(4) 0.6105(4) 0.9712(4) 0.0396(8) Uani 1 1 d D . . . .
H16A H 0.2052 0.5147 0.9868 0.059 Uiso 1 1 calc GR . . . .
H16B H 0.1936 0.6905 1.0349 0.059 Uiso 1 1 calc GR . . . .
H16C H 0.3411 0.6478 0.9927 0.059 Uiso 1 1 calc GR . . . .


_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
Cu1 O1 2.235(2) . ?
Cu1 O2 1.924(2) . ?
Cu1 O4 1.949(2) 2_566 ?
Cu1 N1 1.993(3) . ?
Cu1 N2 2.035(3) . ?
S1 O2 1.495(2) . ?
S1 O3 1.442(2) . ?
S1 O4 1.494(2) . ?
S1 O5 1.473(3) . ?
O1 H1 0.874(10) . ?
O1 C16 1.421(4) . ?
O4 Cu1 1.949(2) 2_566 ?
O6 N4 1.230(4) . ?
O7 N4 1.228(4) . ?
N1 C5 1.349(4) . ?
N1 C9 1.333(4) . ?
N2 C1 1.327(4) . ?
N2 C4 1.346(4) . ?
N3 C2 1.339(4) . ?
N3 C3 1.336(4) . ?
N4 C13 1.467(4) . ?
C1 H1A 0.9500 . ?
C1 C2 1.393(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.389(5) . ?
C4 C5 1.480(4) . ?
C5 C6 1.399(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.400(5) . ?
C7 C8 1.408(4) . ?
C7 C10 1.483(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.369(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(4) . ?
C10 C15 1.402(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(5) . ?
C13 C14 1.393(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(5) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
O2 Cu1 O1 95.14(9) . . ?
O2 Cu1 O4 94.28(9) . 2_566 ?
O2 Cu1 N1 167.08(10) . . ?
O2 Cu1 N2 93.03(10) . . ?
O4 Cu1 O1 100.78(10) 2_566 . ?
O4 Cu1 N1 89.08(10) 2_566 . ?
O4 Cu1 N2 161.32(11) 2_566 . ?
N1 Cu1 O1 96.48(10) . . ?
N1 Cu1 N2 80.23(10) . . ?
N2 Cu1 O1 95.64(10) . . ?
O3 S1 O2 109.26(13) . . ?
O3 S1 O4 108.19(14) . . ?
O3 S1 O5 112.49(15) . . ?
O4 S1 O2 107.83(13) . . ?
O5 S1 O2 109.78(13) . . ?
O5 S1 O4 109.18(13) . . ?
Cu1 O1 H1 104.7(13) . . ?
C16 O1 Cu1 143.8(2) . . ?
C16 O1 H1 107.4(13) . . ?
S1 O2 Cu1 134.56(14) . . ?
S1 O4 Cu1 133.16(14) . 2_566 ?
C5 N1 Cu1 116.2(2) . . ?
C9 N1 Cu1 124.8(2) . . ?
C9 N1 C5 118.9(3) . . ?
C1 N2 Cu1 126.9(2) . . ?
C1 N2 C4 118.6(3) . . ?
C4 N2 Cu1 114.5(2) . . ?
C3 N3 C2 116.7(3) . . ?
O6 N4 C13 117.8(3) . . ?
O7 N4 O6 123.7(3) . . ?
O7 N4 C13 118.5(3) . . ?
N2 C1 H1A 119.8 . . ?
N2 C1 C2 120.4(3) . . ?
C2 C1 H1A 119.8 . . ?
N3 C2 C1 122.0(3) . . ?
N3 C2 H2 119.0 . . ?
C1 C2 H2 119.0 . . ?
N3 C3 H3 118.9 . . ?
N3 C3 C4 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
N2 C4 C3 120.0(3) . . ?
N2 C4 C5 114.8(3) . . ?
C3 C4 C5 125.2(3) . . ?
N1 C5 C4 113.9(3) . . ?
N1 C5 C6 121.4(3) . . ?
C6 C5 C4 124.6(3) . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.9(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 116.8(3) . . ?
C6 C7 C10 122.6(3) . . ?
C8 C7 C10 120.6(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
N1 C9 C8 123.0(3) . . ?
N1 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C11 C10 C7 121.0(3) . . ?
C11 C10 C15 118.5(3) . . ?
C15 C10 C7 120.5(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.6(3) . . ?
C13 C12 H12 120.7 . . ?
C12 C13 N4 119.2(3) . . ?
C12 C13 C14 122.2(3) . . ?
C14 C13 N4 118.7(3) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.4(3) . . ?
C15 C14 H14 120.8 . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 121.0(3) . . ?
C14 C15 H15 119.5 . . ?
O1 C16 H16A 109.5 . . ?
O1 C16 H16B 109.5 . . ?
O1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pyrazinacylpyridinium
_database_code_depnum_ccdc_archive 'CCDC 1872474'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;
_audit_creation_date             2018-06-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '2-Pyrazinacyl pyridinium iodide'
_chemical_formula_moiety         'C11 H10 N3 O, I'
_chemical_formula_sum            'C11 H10 I N3 O'
_chemical_formula_weight         327.12
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   7.6519(7)
_cell_length_b                   7.1833(7)
_cell_length_c                   10.9347(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.319(2)
_cell_angle_gamma                90
_cell_volume                     591.31(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1818
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.377
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    2.690
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0541 before and 0.0462 after correction. The Ratio of minimum to maximum transmission is 0.8399. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6664
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.316
_diffrn_reflns_theta_min         1.893
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'standard sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1340
_reflns_number_total             1581
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX 3 (Bruker, 2016) '
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1581
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.039
_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)+(0.0220P)²+0.0600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0534
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C8-H8
 0.95 with sigma of 0.02
 C4-H4
 0.95 with sigma of 0.02
3. Rigid body (RIGU) restrains
 N1, N1, N2, C6, C6, C7, C7, C8, C9
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: O1(0.5) N1(0.5) C5(0.5) C6(0.5) C7(0.5) H7(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C7(H7), C9(H9)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O1 O 0.6416(5) 0.1680(7) 0.5717(4) 0.0363(13) Uani 0.5 1 d . . . A -1
N1 N 0.1369(6) 0.220(2) 0.3593(4) 0.029(4) Uani 0.5 1 d . U . A -1
N2 N 0.2052(4) 0.2500 0.6202(3) 0.0219(8) Uani 1 2 d S TU P . .
N3 N 0.7384(4) 0.2500 0.8147(3) 0.0222(8) Uani 1 2 d S T P . .
C1 C 1.0985(6) 0.2500 0.8813(4) 0.0398(15) Uani 1 2 d S T P . .
H1 H 1.2241 0.2500 0.9054 0.048 Uiso 1 2 calc RS T P . .
C2 C 1.0075(4) 0.4169(6) 0.8638(3) 0.0380(10) Uani 1 1 d . . . . .
H2 H 1.0697 0.5319 0.8747 0.046 Uiso 1 1 calc R . . . .
C3 C 0.8247(4) 0.4138(5) 0.8302(3) 0.0290(8) Uani 1 1 d . . . . .
H3 H 0.7600 0.5272 0.8180 0.035 Uiso 1 1 calc R . . . .
C4 C 0.5463(5) 0.2500 0.7640(4) 0.0200(9) Uani 1 2 d DS T P . .
C5 C 0.5191(7) 0.2056(7) 0.6241(5) 0.0213(17) Uani 0.5 1 d . . . A -1
C6 C 0.3362(6) 0.2172(11) 0.5548(5) 0.015(2) Uani 0.5 1 d . U . A -1
H4 H 0.497(4) 0.139(3) 0.792(3) 0.019 Uiso 1 1 d DR . . . .
H8 H -0.109(3) 0.2500 0.380(3) 0.019 Uiso 1 2 d DRS T P . .
C7 C 0.3014(7) 0.2054(7) 0.4265(5) 0.0223(17) Uani 0.5 1 d . U . A -1
H7 H 0.3979 0.1861 0.3841 0.027 Uiso 0.5 1 calc R . . A -1
C8 C 0.0082(6) 0.2500 0.4250(4) 0.0247(9) Uani 1 2 d DS TU P . .
C9 C 0.0427(6) 0.2500 0.5536(4) 0.0297(11) Uani 1 2 d S TU P A .
H9 H -0.0551 0.2500 0.5963 0.036 Uiso 1 2 calc RS T P . .
I1 I 0.42321(4) 0.7500 0.85968(3) 0.01925(9) Uani 1 2 d S T P . .


_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
O1 C5 1.213(6) . ?
N1 C7 1.343(7) . ?
N1 C8 1.337(7) . ?
N2 C6 1.352(6) . ?
N2 C9 1.323(5) . ?
N3 C3 1.345(4) . ?
N3 C3 1.345(4) 4_565 ?
N3 C4 1.475(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(5) 4_565 ?
C1 C2 1.382(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.381(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.540(7) . ?
C4 H4 0.957(17) . ?
C5 C6 1.469(7) . ?
C6 C7 1.383(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.943(19) . ?
C8 C9 1.384(7) . ?
C9 H9 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
C8 N1 C7 115.3(5) . . ?
C9 N2 C6 115.0(4) . . ?
C3 N3 C3 122.1(4) . 4_565 ?
C3 N3 C4 118.7(2) . . ?
C3 N3 C4 118.7(2) 4_565 . ?
C2 C1 H1 119.9 . . ?
C2 C1 H1 119.9 4_565 . ?
C2 C1 C2 120.3(5) . 4_565 ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
N3 C3 C2 119.9(4) . . ?
N3 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
N3 C4 C5 108.7(3) . . ?
N3 C4 H4 107.5(18) . . ?
C5 C4 H4 98.9(19) . . ?
O1 C5 C4 122.5(5) . . ?
O1 C5 C6 120.9(5) . . ?
C6 C5 C4 116.6(4) . . ?
N2 C6 C5 117.7(5) . . ?
N2 C6 C7 121.3(5) . . ?
C7 C6 C5 120.8(5) . . ?
N1 C7 C6 122.8(5) . . ?
N1 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
N1 C8 H8 116(3) . . ?
N1 C8 C9 121.4(4) . . ?
C9 C8 H8 122(3) . . ?
N2 C9 C8 123.2(4) . . ?
N2 C9 H9 118.4 . . ?
C8 C9 H9 118.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'




####################################################################### 
# 
# 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_acetonediox4
_database_code_depnum_ccdc_archive 'CCDC 1872470'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;
_audit_creation_date             2018-06-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C61 H41 Ag4 F3 N16 O11.5 S, 3(C F3 O3 S), C2.51 H5.02 O, 3.5(C3 H6 O)'
_chemical_formula_sum            'C77.01 H67.02 Ag4 F12 N16 O25 S4'
_chemical_formula_weight         2404.32
_chemical_melting_point          ?
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'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.499(2)
_cell_length_b                   15.145(3)
_cell_length_c                   25.237(5)
_cell_angle_alpha                103.550(4)
_cell_angle_beta                 93.043(6)
_cell_angle_gamma                92.900(7)
_cell_volume                     4627.9(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1982
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      2.99
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.643
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0733 before and 0.0604 after correction. The Ratio of minimum to maximum transmission is 0.8462. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2402
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1595
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            96627
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.481
_diffrn_reflns_theta_min         2.406
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 5.12
_diffrn_detector_type            'Bruker PHOTON 50'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_detector       'Bruker PHOTON 50'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9514
_reflns_number_total             17077
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_collection       'APEX 3 (Bruker, 2017) '
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.955
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1340
_refine_ls_number_reflns         17077
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0746
_refine_ls_restrained_S_all      1.034
_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)+(0.1510P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1969
_refine_ls_wR_factor_ref         0.2478
_refine_special_details          ?
_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, All O(H,H) groups
2. Restrained distances
 S1-C61
 1.8 with sigma of 0.02
 O9-O27
 3.2 with sigma of 0.1
 C63-F16
 1.33 with sigma of 0.01
 F5-C62 \\sim F6-C62 \\sim F4-C62
 with sigma of 0.02
 F3-C61 \\sim F1-C61 \\sim F2-C61
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F17 \\sim F18 \\sim C64: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O19 \\sim O20: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C78) \\sim Ueq, Uanis(O31) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C81) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.2
Uanis(C62) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F1) \\sim
Ueq, Uanis(F6) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(O13) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O27) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C75)
\\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(F16) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C81) = Uanis(C80)
Uanis(C77) = Uanis(C76)
Uanis(F4) = Uanis(F3)
Uanis(C79) = Uanis(C78)
Uanis(C75) = Uanis(C74) = Uanis(C73) = Uanis(O27)
Uanis(C63) = Uanis(C64)
Uanis(S5) = Uanis(S4)
4. Rigid body (RIGU) restrains
 C77, C78
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 S1, F2, C61
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F5, F6, C62
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F8, F9, C65
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F7, C65
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(S4)=Sof(F13)=Sof(F14)=Sof(F16)=Sof(O18)=Sof(O19)=Sof(O21)=Sof(C63)=1-
 FVAR(1)
 Sof(S5)=Sof(F15)=Sof(F17)=Sof(F18)=Sof(O20)=Sof(O22)=Sof(O23)=Sof(C64)=FVAR(1)
 Fixed Sof: F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5) O9(0.5) H9A(0.5)
 H9B(0.5) O11(0.5) O12(0.5) O13(0.5) O14(0.5) C61(0.5) C62(0.5) C76(0.5)
 H76A(0.5) H76B(0.5) H76C(0.5) C77(0.5) C78(0.5) H78A(0.5) H78B(0.5) H78C(0.5)
 C79(0.337) H79A(0.337) H79B(0.337) H79C(0.337) C80(0.337) C81(0.337)
 H81A(0.337) H81B(0.337) H81C(0.337) O27(0.5) C73(0.5) H73A(0.5) H73B(0.5)
 H73C(0.5) C74(0.5) C75(0.5) H75A(0.5) H75B(0.5) H75C(0.5)
6.a Riding coordinates:
 O9(H9A,H9B)
6.b Free rotating group:
 S4(F13,F14,F16,O18,O19,O21,C63), S5(F15,F17,F18,O20,O22,O23,C64), O27(C73,C74,
 C75)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C17(H17), C19(H19), C20(H20), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C32(H32), C34(H34), C35(H35),
 C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C49(H49), C52(H52), C53(H53), C55(H55), C56(H56), C58(H58),
 C59(H59), C60(H60)
6.d Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C), C81(H81A,H81B,
 H81C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C82(H82A,H82B,H82C), C84(H84A,
 H84B,H84C), C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C),
 C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.62825(6) 0.53548(5) 0.97645(3) 0.0476(2) Uani 1 1 d . . . . .
Ag2 Ag 0.38946(7) 0.39018(5) 0.69655(3) 0.0551(2) Uani 1 1 d . . . . .
Ag3 Ag 0.74757(5) 0.06935(5) 0.53687(3) 0.0416(2) Uani 1 1 d . . . . .
Ag4 Ag 1.14672(6) 0.33236(5) 0.74496(3) 0.0524(2) Uani 1 1 d . . . . .
S1 S 0.1935(2) 0.35911(17) 0.58122(10) 0.0523(6) Uani 1 1 d D U . . .
F1 F 0.2108(16) 0.4264(11) 0.4945(5) 0.108(5) Uani 0.5 1 d D U P A 1
F2 F 0.3419(15) 0.4625(13) 0.5572(6) 0.117(5) Uani 0.5 1 d D U P A 1
F3 F 0.1637(16) 0.5260(15) 0.5738(10) 0.108(5) Uani 0.5 1 d D U P A 1
F4 F 0.2294(17) 0.5223(15) 0.5667(11) 0.108(5) Uani 0.5 1 d D U P B 2
F5 F 0.0458(16) 0.4603(16) 0.5882(8) 0.139(6) Uani 0.5 1 d D U P B 2
F6 F 0.1098(14) 0.4291(12) 0.5075(6) 0.105(5) Uani 0.5 1 d D U P B 2
O1 O 1.0758(5) -0.0548(5) 1.0769(3) 0.0611(18) Uani 1 1 d . . . . .
O2 O 0.9304(5) -0.0669(4) 1.0237(3) 0.0513(16) Uani 1 1 d . . . . .
O3 O 0.3055(6) 1.1220(5) 0.9266(3) 0.0630(19) Uani 1 1 d . . . . .
O4 O 0.1610(5) 1.1076(4) 0.8727(3) 0.0537(16) Uani 1 1 d . . . . .
O5 O -0.0296(6) 0.1105(6) 0.2887(3) 0.071(2) Uani 1 1 d . . . . .
O6 O -0.0032(6) 0.2543(6) 0.3235(3) 0.078(2) Uani 1 1 d . . . . .
O7 O 1.4780(6) -0.3430(5) 0.5559(4) 0.080(2) Uani 1 1 d . . . . .
O8 O 1.5028(6) -0.2612(5) 0.6393(3) 0.068(2) Uani 1 1 d . . . . .
O9 O 0.8207(12) 0.5038(11) 0.9483(6) 0.079(5) Uani 0.5 1 d D . P . .
H9A H 0.8012 0.4499 0.9154 0.118 Uiso 0.5 1 d R . P . .
H9B H 0.8801 0.4912 0.9641 0.118 Uiso 0.5 1 d R . P . .
O10 O 0.2235(5) 0.3942(4) 0.6383(3) 0.0551(17) Uani 1 1 d . . . . .
O11 O 0.2425(13) 0.2831(10) 0.5542(7) 0.059(4) Uani 0.5 1 d . . P C 1
O12 O 0.0754(10) 0.3494(9) 0.5690(5) 0.053(4) Uani 0.5 1 d . . P C 1
O13 O 0.1218(18) 0.2846(14) 0.5697(7) 0.100(6) Uani 0.5 1 d . U P C 2
O14 O 0.2824(16) 0.3373(16) 0.5487(8) 0.091(7) Uani 0.5 1 d . . P C 2
N1 N 0.8387(5) 0.5094(5) 1.2224(3) 0.0408(16) Uani 1 1 d . . . . .
N2 N 0.7948(5) 0.6357(5) 1.1642(3) 0.0399(16) Uani 1 1 d . . . . .
N3 N 0.6948(6) 0.5797(5) 1.0600(3) 0.0450(18) Uani 1 1 d . . . . .
N4 N 0.9944(6) -0.0232(5) 1.0613(3) 0.0478(18) Uani 1 1 d . . . . .
N5 N 0.3970(6) 0.5453(5) 0.7295(3) 0.0417(17) Uani 1 1 d . . . . .
N6 N 0.4476(6) 0.4276(5) 0.7919(3) 0.0391(16) Uani 1 1 d . . . . .
N7 N 0.5545(5) 0.4901(5) 0.8934(3) 0.0397(16) Uani 1 1 d . . . . .
N8 N 0.2448(7) 1.0783(5) 0.8887(3) 0.0516(19) Uani 1 1 d . . . . .
N9 N 0.5927(5) 0.0789(4) 0.4901(3) 0.0372(15) Uani 1 1 d . . . . .
N10 N 0.6316(5) 0.1607(5) 0.5985(3) 0.0408(16) Uani 1 1 d . . . . .
N11 N 0.4994(6) 0.2914(5) 0.6524(3) 0.0455(18) Uani 1 1 d . . . . .
N12 N 0.0229(7) 0.1769(8) 0.3169(3) 0.064(2) Uani 1 1 d . . . . .
N13 N 0.8921(5) -0.0085(5) 0.5471(3) 0.0388(16) Uani 1 1 d . . . . .
N14 N 0.8922(6) 0.1745(5) 0.5902(3) 0.0454(18) Uani 1 1 d . . . . .
N15 N 1.0322(6) 0.2575(5) 0.6790(3) 0.052(2) Uani 1 1 d . . . . .
N16 N 1.4513(7) -0.2857(6) 0.5957(4) 0.061(2) Uani 1 1 d . . . . .
C1 C 0.8296(6) 0.4818(5) 1.1670(3) 0.0350(18) Uani 1 1 d . . . . .
C2 C 0.8584(6) 0.3967(6) 1.1403(3) 0.0377(18) Uani 1 1 d . . . . .
H2 H 0.8505 0.3796 1.1015 0.045 Uiso 1 1 calc R . . . .
C3 C 0.8986(6) 0.3350(6) 1.1685(3) 0.0398(19) Uani 1 1 d . . . . .
C4 C 0.9082(7) 0.3665(6) 1.2259(3) 0.041(2) Uani 1 1 d . . . . .
H4 H 0.9354 0.3286 1.2479 0.050 Uiso 1 1 calc R . . . .
C5 C 0.8783(7) 0.4520(6) 1.2501(3) 0.046(2) Uani 1 1 d . . . . .
H5 H 0.8863 0.4713 1.2889 0.055 Uiso 1 1 calc R . . . .
C6 C 0.9249(6) 0.2420(5) 1.1396(3) 0.0379(19) Uani 1 1 d . . . . .
C7 C 1.0083(7) 0.2016(6) 1.1612(3) 0.045(2) Uani 1 1 d . . . . .
H7 H 1.0491 0.2339 1.1933 0.054 Uiso 1 1 calc R . . . .
C8 C 1.0323(7) 0.1136(6) 1.1357(4) 0.047(2) Uani 1 1 d . . . . .
H8 H 1.0881 0.0840 1.1502 0.057 Uiso 1 1 calc R . . . .
C9 C 0.9709(7) 0.0707(6) 1.0881(4) 0.044(2) Uani 1 1 d . . . . .
C10 C 0.8890(7) 0.1104(6) 1.0666(4) 0.043(2) Uani 1 1 d . . . . .
H10 H 0.8487 0.0785 1.0341 0.052 Uiso 1 1 calc R . . . .
C11 C 0.8652(7) 0.1968(6) 1.0920(3) 0.041(2) Uani 1 1 d . . . . .
H11 H 0.8086 0.2255 1.0774 0.050 Uiso 1 1 calc R . . . .
C12 C 0.7862(6) 0.5482(6) 1.1384(3) 0.0360(18) Uani 1 1 d . . . . .
C13 C 0.7363(6) 0.5202(6) 1.0867(3) 0.0387(19) Uani 1 1 d . . . . .
H13 H 0.7310 0.4572 1.0692 0.046 Uiso 1 1 calc R . . . .
C14 C 0.7057(8) 0.6678(6) 1.0860(4) 0.050(2) Uani 1 1 d . . . . .
H14 H 0.6801 0.7122 1.0683 0.060 Uiso 1 1 calc R . . . .
C15 C 0.7546(7) 0.6954(6) 1.1391(3) 0.048(2) Uani 1 1 d . . . . .
H15 H 0.7590 0.7581 1.1574 0.057 Uiso 1 1 calc R . . . .
C16 C 0.4177(6) 0.5798(5) 0.7832(3) 0.0361(18) Uani 1 1 d . . . . .
C17 C 0.3973(6) 0.6686(5) 0.8096(3) 0.0356(18) Uani 1 1 d . . . . .
H17 H 0.4130 0.6898 0.8479 0.043 Uiso 1 1 calc R . . . .
C18 C 0.3540(6) 0.7256(6) 0.7795(3) 0.0397(19) Uani 1 1 d . . . . .
C19 C 0.3314(7) 0.6893(6) 0.7235(3) 0.045(2) Uani 1 1 d . . . . .
H19 H 0.2999 0.7253 0.7015 0.054 Uiso 1 1 calc R . . . .
C20 C 0.3549(7) 0.6011(6) 0.7002(3) 0.047(2) Uani 1 1 d . . . . .
H20 H 0.3410 0.5785 0.6619 0.056 Uiso 1 1 calc R . . . .
C21 C 0.3263(6) 0.8189(5) 0.8067(3) 0.0356(18) Uani 1 1 d . . . . .
C22 C 0.3860(7) 0.8652(6) 0.8542(3) 0.041(2) Uani 1 1 d . . . . .
H22 H 0.4435 0.8372 0.8685 0.049 Uiso 1 1 calc R . . . .
C23 C 0.3616(7) 0.9510(6) 0.8801(4) 0.046(2) Uani 1 1 d . . . . .
H23 H 0.4040 0.9844 0.9114 0.055 Uiso 1 1 calc R . . . .
C24 C 0.2751(7) 0.9878(6) 0.8602(4) 0.045(2) Uani 1 1 d . . . . .
C25 C 0.2152(7) 0.9452(6) 0.8125(4) 0.046(2) Uani 1 1 d . . . . .
H25 H 0.1580 0.9739 0.7985 0.055 Uiso 1 1 calc R . . . .
C26 C 0.2420(7) 0.8596(6) 0.7863(3) 0.041(2) Uani 1 1 d . . . . .
H26 H 0.2019 0.8281 0.7537 0.049 Uiso 1 1 calc R . . . .
C27 C 0.4629(6) 0.5168(5) 0.8148(3) 0.0353(18) Uani 1 1 d . . . . .
C28 C 0.5175(6) 0.5485(6) 0.8653(3) 0.0373(18) Uani 1 1 d . . . . .
H28 H 0.5290 0.6122 0.8802 0.045 Uiso 1 1 calc R . . . .
C29 C 0.5401(8) 0.4012(6) 0.8705(3) 0.048(2) Uani 1 1 d . . . . .
H29 H 0.5663 0.3584 0.8893 0.057 Uiso 1 1 calc R . . . .
C30 C 0.4879(7) 0.3719(6) 0.8202(3) 0.047(2) Uani 1 1 d . . . . .
H30 H 0.4798 0.3082 0.8045 0.056 Uiso 1 1 calc R . . . .
C31 C 0.5208(6) 0.1391(6) 0.5140(3) 0.0372(18) Uani 1 1 d . . . . .
C32 C 0.4295(6) 0.1545(6) 0.4855(3) 0.0377(18) Uani 1 1 d . . . . .
H32 H 0.3807 0.1960 0.5031 0.045 Uiso 1 1 calc R . . . .
C33 C 0.4084(7) 0.1090(6) 0.4303(3) 0.0383(19) Uani 1 1 d . . . . .
C34 C 0.4796(6) 0.0472(6) 0.4068(3) 0.0395(19) Uani 1 1 d . . . . .
H34 H 0.4667 0.0133 0.3701 0.047 Uiso 1 1 calc R . . . .
C35 C 0.5701(6) 0.0355(5) 0.4376(3) 0.0359(18) Uani 1 1 d . . . . .
H35 H 0.6195 -0.0060 0.4206 0.043 Uiso 1 1 calc R . . . .
C36 C 0.3110(7) 0.1278(6) 0.3991(3) 0.0391(19) Uani 1 1 d . . . . .
C37 C 0.2704(7) 0.2146(6) 0.4108(3) 0.043(2) Uani 1 1 d . . . . .
H37 H 0.3063 0.2627 0.4379 0.051 Uiso 1 1 calc R . . . .
C38 C 0.1776(7) 0.2298(7) 0.3825(4) 0.049(2) Uani 1 1 d . . . . .
H38 H 0.1509 0.2887 0.3893 0.059 Uiso 1 1 calc R . . . .
C39 C 0.1251(6) 0.1595(7) 0.3448(3) 0.042(2) Uani 1 1 d . . . . .
C40 C 0.1599(8) 0.0739(7) 0.3328(4) 0.052(2) Uani 1 1 d . . . . .
H40 H 0.1205 0.0258 0.3071 0.062 Uiso 1 1 calc R . . . .
C41 C 0.2562(6) 0.0591(6) 0.3598(3) 0.042(2) Uani 1 1 d . . . . .
H41 H 0.2842 0.0006 0.3509 0.051 Uiso 1 1 calc R . . . .
C42 C 0.5447(6) 0.1837(5) 0.5720(3) 0.0376(19) Uani 1 1 d . . . . .
C43 C 0.4796(7) 0.2477(6) 0.5995(3) 0.044(2) Uani 1 1 d . . . . .
H43 H 0.4178 0.2615 0.5802 0.053 Uiso 1 1 calc R . . . .
C44 C 0.5857(7) 0.2695(6) 0.6780(3) 0.043(2) Uani 1 1 d . . . . .
H44 H 0.6039 0.2996 0.7151 0.051 Uiso 1 1 calc R . . . .
C45 C 0.6508(7) 0.2023(6) 0.6511(3) 0.042(2) Uani 1 1 d . . . . .
H45 H 0.7102 0.1860 0.6710 0.050 Uiso 1 1 calc R . . . .
C46 C 0.8964(7) -0.0958(6) 0.5221(3) 0.042(2) Uani 1 1 d . . . . .
H46 H 0.8364 -0.1252 0.4988 0.051 Uiso 1 1 calc R . . . .
C47 C 0.9841(6) -0.1460(6) 0.5283(4) 0.048(2) Uani 1 1 d . . . . .
H47 H 0.9851 -0.2071 0.5078 0.058 Uiso 1 1 calc R . . . .
C48 C 1.0697(7) -0.1068(6) 0.5642(4) 0.047(2) Uani 1 1 d . . . . .
C49 C 1.0654(6) -0.0151(6) 0.5893(3) 0.0386(19) Uani 1 1 d . . . . .
H49 H 1.1242 0.0160 0.6128 0.046 Uiso 1 1 calc R . . . .
C50 C 0.9761(6) 0.0315(6) 0.5803(3) 0.041(2) Uani 1 1 d . . . . .
C51 C 1.1641(7) -0.1548(6) 0.5738(4) 0.046(2) Uani 1 1 d . . . . .
C52 C 1.1935(7) -0.2296(6) 0.5333(4) 0.051(2) Uani 1 1 d . . . . .
H52 H 1.1485 -0.2508 0.5007 0.061 Uiso 1 1 calc R . . . .
C53 C 1.2873(8) -0.2727(7) 0.5402(4) 0.055(2) Uani 1 1 d . . . . .
H53 H 1.3075 -0.3217 0.5124 0.067 Uiso 1 1 calc R . . . .
C54 C 1.3498(7) -0.2430(6) 0.5881(4) 0.051(2) Uani 1 1 d . . . . .
C55 C 1.3231(7) -0.1720(6) 0.6296(4) 0.051(2) Uani 1 1 d . . . . .
H55 H 1.3677 -0.1532 0.6625 0.062 Uiso 1 1 calc R . . . .
C56 C 1.2303(7) -0.1288(6) 0.6225(4) 0.045(2) Uani 1 1 d . . . . .
H56 H 1.2109 -0.0806 0.6510 0.054 Uiso 1 1 calc R . . . .
C57 C 0.9671(7) 0.1294(6) 0.6090(3) 0.043(2) Uani 1 1 d . . . . .
C58 C 1.0372(7) 0.1707(6) 0.6534(3) 0.047(2) Uani 1 1 d . . . . .
H58 H 1.0902 0.1361 0.6657 0.056 Uiso 1 1 calc R . . . .
C59 C 0.9559(7) 0.3034(6) 0.6594(4) 0.051(2) Uani 1 1 d . . . . .
H59 H 0.9501 0.3660 0.6757 0.061 Uiso 1 1 calc R . . . .
C60 C 0.8864(7) 0.2598(6) 0.6161(3) 0.044(2) Uani 1 1 d . . . . .
H60 H 0.8315 0.2933 0.6042 0.053 Uiso 1 1 calc R . . . .
C61 C 0.2293(15) 0.4536(11) 0.5517(6) 0.090(5) Uani 0.5 1 d D U P A 1
C62 C 0.1446(16) 0.4545(18) 0.5635(8) 0.097(6) Uani 0.5 1 d D U P B 2
S3 S 0.57184(19) 0.29488(15) 1.00993(9) 0.0459(6) Uani 1 1 d . . . . .
F10 F 0.5415(6) 0.1176(4) 0.9887(3) 0.0810(19) Uani 1 1 d . . . . .
F11 F 0.5476(6) 0.1722(5) 0.9171(2) 0.087(2) Uani 1 1 d . . . . .
F12 F 0.6930(6) 0.1645(5) 0.9646(3) 0.093(2) Uani 1 1 d . . . . .
O24 O 0.6289(5) 0.2947(4) 1.0609(2) 0.0465(15) Uani 1 1 d . . . . .
O25 O 0.4580(5) 0.2974(4) 1.0118(3) 0.0594(18) Uani 1 1 d . . . . .
O26 O 0.6184(6) 0.3545(5) 0.9807(3) 0.066(2) Uani 1 1 d . . . . .
C66 C 0.5899(10) 0.1808(8) 0.9684(4) 0.066(3) Uani 1 1 d . . . . .
S4 S 0.8345(4) 0.3991(3) 0.7975(2) 0.0725(16) Uani 0.572(6) 1 d . . P D 2
F13 F 0.8432(8) 0.5235(7) 0.7387(4) 0.110(5) Uani 0.572(6) 1 d G U P D 2
F14 F 0.6937(6) 0.5141(7) 0.7761(4) 0.107(5) Uani 0.572(6) 1 d G U P D 2
F16 F 0.8348(9) 0.5797(3) 0.8248(4) 0.108(5) Uani 0.572(6) 1 d DG U P D 2
O18 O 0.7804(7) 0.3984(5) 0.8466(3) 0.076(4) Uani 0.572(6) 1 d G . P D 2
O19 O 0.9504(4) 0.4090(6) 0.8040(4) 0.084(5) Uani 0.572(6) 1 d G U P D 2
O21 O 0.7900(7) 0.3345(5) 0.7486(3) 0.082(5) Uani 0.572(6) 1 d G . P D 2
C63 C 0.7999(5) 0.5094(4) 0.7836(3) 0.090(5) Uani 0.572(6) 1 d DG U P D 2
S2 S 0.30655(19) 0.13733(16) 0.71399(9) 0.0466(5) Uani 1 1 d . . . . .
F7 F 0.4125(5) 0.1232(4) 0.8037(2) 0.0645(15) Uani 1 1 d . U . . .
F8 F 0.5099(5) 0.1203(5) 0.7365(3) 0.0813(18) Uani 1 1 d . U . E 1
F9 F 0.4094(4) 0.0036(4) 0.7382(2) 0.0646(15) Uani 1 1 d . U . . .
O15 O 0.3236(5) 0.2344(4) 0.7332(2) 0.0533(16) Uani 1 1 d . . . . .
O16 O 0.2128(5) 0.0971(5) 0.7317(4) 0.078(2) Uani 1 1 d . . . . .
O17 O 0.3227(7) 0.1027(5) 0.6579(2) 0.070(2) Uani 1 1 d . . . . .
C65 C 0.4135(8) 0.0944(7) 0.7493(4) 0.0548(18) Uani 1 1 d . U . . .
S5 S 0.8137(6) 0.4119(5) 0.7724(3) 0.0725(16) Uani 0.428(6) 1 d . . P D 1
F15 F 0.8244(13) 0.5520(8) 0.8590(4) 0.151(12) Uani 0.428(6) 1 d G . P D 1
F17 F 0.6995(10) 0.5574(8) 0.7981(6) 0.120(7) Uani 0.428(6) 1 d G U P D 1
F18 F 0.8643(12) 0.5883(6) 0.7846(7) 0.108(6) Uani 0.428(6) 1 d G U P D 1
O20 O 0.9258(7) 0.4012(8) 0.7849(5) 0.075(6) Uani 0.428(6) 1 d G U P D 1
O22 O 0.7386(9) 0.3659(7) 0.8001(5) 0.106(8) Uani 0.428(6) 1 d G . P D 1
O23 O 0.7839(10) 0.4074(8) 0.7156(3) 0.091(6) Uani 0.428(6) 1 d G . P D 1
C64 C 0.7998(8) 0.5332(5) 0.8050(4) 0.090(5) Uani 0.428(6) 1 d G U P D 1
O31 O 0.6870(6) 0.3780(5) 0.5825(3) 0.074(2) Uani 1 1 d . U . . .
C76 C 0.806(2) 0.5100(15) 0.6156(10) 0.078(5) Uani 0.5 1 d . U P F 2
H76A H 0.8641 0.4705 0.6025 0.116 Uiso 0.5 1 calc GR . P F 2
H76B H 0.8199 0.5364 0.6548 0.116 Uiso 0.5 1 calc GR . P F 2
H76C H 0.8044 0.5588 0.5961 0.116 Uiso 0.5 1 calc GR . P F 2
C77 C 0.703(3) 0.4559(19) 0.6054(11) 0.078(5) Uani 0.5 1 d . U P F 2
C78 C 0.608(3) 0.506(3) 0.6347(17) 0.118(9) Uani 0.5 1 d . U P F 2
H78A H 0.5408 0.4855 0.6123 0.177 Uiso 0.5 1 calc GR . P F 2
H78B H 0.6213 0.5715 0.6398 0.177 Uiso 0.5 1 calc GR . P F 2
H78C H 0.6024 0.4911 0.6703 0.177 Uiso 0.5 1 calc GR . P F 2
C79 C 0.658(5) 0.509(4) 0.624(3) 0.118(9) Uani 0.337 1 d . U P F 1
H79A H 0.6899 0.4953 0.6577 0.177 Uiso 0.337 1 calc GR . P F 1
H79B H 0.5906 0.5375 0.6319 0.177 Uiso 0.337 1 calc GR . P F 1
H79C H 0.7084 0.5503 0.6116 0.177 Uiso 0.337 1 calc GR . P F 1
C80 C 0.644(3) 0.446(3) 0.5926(16) 0.067(6) Uani 0.337 1 d . U P F 1
C81 C 0.525(3) 0.456(2) 0.5682(14) 0.067(6) Uani 0.337 1 d . U P F 1
H81A H 0.5258 0.5096 0.5524 0.101 Uiso 0.337 1 calc GR . P F 1
H81B H 0.4754 0.4642 0.5975 0.101 Uiso 0.337 1 calc GR . P F 1
H81C H 0.5016 0.4017 0.5398 0.101 Uiso 0.337 1 calc GR . P F 1
O27 O 0.9737(14) 0.3954(11) 1.0255(5) 0.104(4) Uani 0.5 1 d D U P G 2
C73 C 1.0309(18) 0.3561(17) 0.9350(6) 0.104(4) Uani 0.5 1 d G U P G 2
H73A H 1.0984 0.3894 0.9514 0.155 Uiso 0.5 1 calc GR . P G 2
H73B H 0.9971 0.3882 0.9096 0.155 Uiso 0.5 1 calc GR . P G 2
H73C H 1.0455 0.2947 0.9151 0.155 Uiso 0.5 1 calc GR . P G 2
C74 C 0.9564(10) 0.3502(9) 0.9793(4) 0.104(4) Uani 0.5 1 d G U P G 2
C75 C 0.8588(17) 0.2845(17) 0.9628(7) 0.104(4) Uani 0.5 1 d G U P G 2
H75A H 0.8172 0.2851 0.9947 0.155 Uiso 0.5 1 calc GR . P G 2
H75B H 0.8817 0.2230 0.9484 0.155 Uiso 0.5 1 calc GR . P G 2
H75C H 0.8142 0.3027 0.9346 0.155 Uiso 0.5 1 calc GR . P G 2
O30 O 0.6211(6) 0.7662(5) 0.8764(3) 0.0668(19) Uani 1 1 d . . . . .
C82 C 0.7658(8) 0.7546(8) 0.9381(4) 0.069(3) Uani 1 1 d . . . . .
H82A H 0.7619 0.6911 0.9171 0.103 Uiso 1 1 calc GR . . . .
H82B H 0.7504 0.7567 0.9760 0.103 Uiso 1 1 calc GR . . . .
H82C H 0.8380 0.7825 0.9372 0.103 Uiso 1 1 calc GR . . . .
C83 C 0.6862(8) 0.8050(8) 0.9139(4) 0.058(3) Uani 1 1 d . . . . .
C84 C 0.6865(8) 0.9059(7) 0.9364(5) 0.072(3) Uani 1 1 d . . . . .
H84A H 0.7548 0.9350 0.9299 0.109 Uiso 1 1 calc GR . . . .
H84B H 0.6777 0.9186 0.9758 0.109 Uiso 1 1 calc GR . . . .
H84C H 0.6272 0.9301 0.9184 0.109 Uiso 1 1 calc GR . . . .
O28 O 0.7938(6) -0.1437(7) 0.7709(3) 0.089(3) Uani 1 1 d . . . . .
C67 C 0.6747(11) -0.2751(9) 0.7461(5) 0.088(4) Uani 1 1 d . . . . .
H67A H 0.7404 -0.3070 0.7381 0.131 Uiso 1 1 calc GR . . . .
H67B H 0.6244 -0.2904 0.7137 0.131 Uiso 1 1 calc GR . . . .
H67C H 0.6417 -0.2936 0.7765 0.131 Uiso 1 1 calc GR . . . .
C68 C 0.7016(8) -0.1755(9) 0.7612(4) 0.067(3) Uani 1 1 d . . . . .
C69 C 0.6117(10) -0.1172(8) 0.7643(5) 0.079(3) Uani 1 1 d . . . . .
H69A H 0.5601 -0.1341 0.7887 0.119 Uiso 1 1 calc GR . . . .
H69B H 0.5764 -0.1247 0.7277 0.119 Uiso 1 1 calc GR . . . .
H69C H 0.6381 -0.0535 0.7785 0.119 Uiso 1 1 calc GR . . . .
O29 O 0.8300(8) 0.1277(6) 0.7277(3) 0.090(3) Uani 1 1 d . . . . .
C70 C 0.9637(8) 0.1714(11) 0.8028(5) 0.096(5) Uani 1 1 d . . . . .
H70A H 1.0147 0.1412 0.7774 0.144 Uiso 1 1 calc GR . . . .
H70B H 0.9707 0.1508 0.8368 0.144 Uiso 1 1 calc GR . . . .
H70C H 0.9790 0.2375 0.8107 0.144 Uiso 1 1 calc GR . . . .
C71 C 0.8487(10) 0.1472(8) 0.7767(5) 0.070(3) Uani 1 1 d . . . . .
C72 C 0.7629(10) 0.1585(10) 0.8174(6) 0.091(4) Uani 1 1 d . . . . .
H72A H 0.7708 0.2202 0.8410 0.137 Uiso 1 1 calc GR . . . .
H72B H 0.7703 0.1140 0.8398 0.137 Uiso 1 1 calc GR . . . .
H72C H 0.6919 0.1487 0.7978 0.137 Uiso 1 1 calc GR . . . .


_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
Ag1 O9 2.581(15) . ?
Ag1 N3 2.165(7) . ?
Ag1 N7 2.184(6) . ?
Ag2 O10 2.489(6) . ?
Ag2 N5 2.296(7) . ?
Ag2 N6 2.402(6) . ?
Ag2 N11 2.226(7) . ?
Ag3 N9 2.243(7) . ?
Ag3 N10 2.422(7) . ?
Ag3 N13 2.242(7) . ?
Ag3 N14 2.462(7) . ?
Ag4 N1 2.338(7) 2_767 ?
Ag4 N2 2.301(6) 2_767 ?
Ag4 N15 2.192(7) . ?
S1 O10 1.437(6) . ?
S1 O11 1.382(15) . ?
S1 O12 1.485(12) . ?
S1 O13 1.371(16) . ?
S1 O14 1.422(18) . ?
S1 C61 1.810(16) . ?
S1 C62 1.74(3) . ?
F1 C61 1.409(15) . ?
F2 C61 1.403(16) . ?
F3 C61 1.428(16) . ?
F4 C62 1.423(17) . ?
F5 C62 1.410(17) . ?
F6 C62 1.412(17) . ?
O1 N4 1.230(9) . ?
O2 N4 1.246(9) . ?
O3 N8 1.227(9) . ?
O4 N8 1.241(9) . ?
O5 N12 1.224(11) . ?
O6 N12 1.209(12) . ?
O7 N16 1.237(11) . ?
O8 N16 1.212(11) . ?
O9 H9A 1.0267 . ?
O9 H9B 0.8747 . ?
N1 Ag4 2.338(7) 2_767 ?
N1 C1 1.360(10) . ?
N1 C5 1.335(11) . ?
N2 Ag4 2.301(6) 2_767 ?
N2 C12 1.327(10) . ?
N2 C15 1.324(11) . ?
N3 C13 1.352(10) . ?
N3 C14 1.339(11) . ?
N4 C9 1.475(11) . ?
N5 C16 1.338(10) . ?
N5 C20 1.355(11) . ?
N6 C27 1.339(10) . ?
N6 C30 1.328(10) . ?
N7 C28 1.343(10) . ?
N7 C29 1.333(11) . ?
N8 C24 1.470(11) . ?
N9 C31 1.372(10) . ?
N9 C35 1.341(10) . ?
N10 C42 1.348(10) . ?
N10 C45 1.334(10) . ?
N11 C43 1.349(10) . ?
N11 C44 1.324(10) . ?
N12 C39 1.491(11) . ?
N13 C46 1.330(10) . ?
N13 C50 1.333(10) . ?
N14 C57 1.318(11) . ?
N14 C60 1.312(11) . ?
N15 C58 1.328(11) . ?
N15 C59 1.346(11) . ?
N16 C54 1.477(11) . ?
C1 C2 1.382(11) . ?
C1 C12 1.477(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(11) . ?
C3 C4 1.412(11) . ?
C3 C6 1.488(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(11) . ?
C6 C11 1.391(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(12) . ?
C9 C10 1.365(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.371(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.402(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(11) . ?
C16 C27 1.493(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(11) . ?
C18 C19 1.400(11) . ?
C18 C21 1.485(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(11) . ?
C21 C26 1.383(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.369(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.367(12) . ?
C24 C25 1.383(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.377(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.382(11) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.362(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(11) . ?
C31 C42 1.469(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.406(11) . ?
C33 C34 1.378(12) . ?
C33 C36 1.490(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.381(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.404(12) . ?
C36 C41 1.381(12) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(12) . ?
C38 H38 0.9500 . ?
C38 C39 1.362(13) . ?
C39 C40 1.360(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.406(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.381(12) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.406(12) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.388(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.379(12) . ?
C48 C49 1.389(12) . ?
C48 C51 1.455(12) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(11) . ?
C50 C57 1.503(12) . ?
C51 C52 1.417(13) . ?
C51 C56 1.407(12) . ?
C52 H52 0.9500 . ?
C52 C53 1.392(13) . ?
C53 H53 0.9500 . ?
C53 C54 1.371(14) . ?
C54 C55 1.383(14) . ?
C55 H55 0.9500 . ?
C55 C56 1.384(12) . ?
C56 H56 0.9500 . ?
C57 C58 1.387(11) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.375(12) . ?
C60 H60 0.9500 . ?
S3 O24 1.438(6) . ?
S3 O25 1.428(7) . ?
S3 O26 1.415(7) . ?
S3 C66 1.831(10) . ?
F10 C66 1.321(14) . ?
F11 C66 1.347(11) . ?
F12 C66 1.329(13) . ?
S4 O18 1.4445 . ?
S4 O19 1.4450 . ?
S4 O21 1.4469 . ?
S4 C63 1.8516 . ?
F13 C63 1.3361 . ?
F14 C63 1.3384 . ?
F16 C63 1.3392 . ?
S2 O15 1.438(6) . ?
S2 O16 1.433(8) . ?
S2 O17 1.420(7) . ?
S2 C65 1.800(9) . ?
F7 C65 1.339(11) . ?
F8 C65 1.328(11) . ?
F9 C65 1.334(11) . ?
S5 O20 1.4452 . ?
S5 O22 1.4458 . ?
S5 O23 1.4456 . ?
S5 C64 1.8507 . ?
F15 C64 1.3398 . ?
F17 C64 1.3379 . ?
F18 C64 1.3371 . ?
O31 C77 1.19(3) . ?
O31 C80 1.16(4) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C77 1.48(4) . ?
C77 C78 1.56(4) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 C80 1.09(7) . ?
C80 C81 1.60(5) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O27 C74 1.2091 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C73 C74 1.5087 . ?
C74 C75 1.5092 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
O30 C83 1.229(11) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82 C83 1.476(14) . ?
C83 C84 1.501(15) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
O28 C68 1.215(12) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 C68 1.482(17) . ?
C68 C69 1.459(15) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
O29 C71 1.211(13) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C70 C71 1.539(15) . ?
C71 C72 1.511(18) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?

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
N3 Ag1 O9 87.6(4) . . ?
N3 Ag1 N7 177.6(3) . . ?
N7 Ag1 O9 94.6(4) . . ?
N5 Ag2 O10 91.3(2) . . ?
N5 Ag2 N6 70.6(2) . . ?
N6 Ag2 O10 138.3(2) . . ?
N11 Ag2 O10 110.9(2) . . ?
N11 Ag2 N5 135.0(3) . . ?
N11 Ag2 N6 108.0(2) . . ?
N9 Ag3 N10 71.6(2) . . ?
N9 Ag3 N14 137.5(2) . . ?
N10 Ag3 N14 84.2(2) . . ?
N13 Ag3 N9 148.7(2) . . ?
N13 Ag3 N10 135.1(2) . . ?
N13 Ag3 N14 70.8(2) . . ?
N2 Ag4 N1 72.1(2) 2_767 2_767 ?
N15 Ag4 N1 124.9(3) . 2_767 ?
N15 Ag4 N2 148.5(3) . 2_767 ?
O10 S1 O12 112.8(6) . . ?
O10 S1 C61 103.3(6) . . ?
O10 S1 C62 101.4(7) . . ?
O11 S1 O10 117.6(8) . . ?
O11 S1 O12 111.6(8) . . ?
O11 S1 C61 109.0(10) . . ?
O12 S1 C61 100.8(9) . . ?
O13 S1 O10 114.6(8) . . ?
O13 S1 O14 107.8(14) . . ?
O13 S1 C62 114.0(12) . . ?
O14 S1 O10 113.6(9) . . ?
O14 S1 C62 105.0(10) . . ?
Ag1 O9 H9A 97.6 . . ?
Ag1 O9 H9B 136.0 . . ?
H9A O9 H9B 106.2 . . ?
S1 O10 Ag2 133.4(4) . . ?
C1 N1 Ag4 113.6(5) . 2_767 ?
C5 N1 Ag4 123.5(5) . 2_767 ?
C5 N1 C1 117.6(7) . . ?
C12 N2 Ag4 115.9(5) . 2_767 ?
C15 N2 Ag4 124.6(5) . 2_767 ?
C15 N2 C12 118.6(7) . . ?
C13 N3 Ag1 121.3(5) . . ?
C14 N3 Ag1 121.7(6) . . ?
C14 N3 C13 116.7(7) . . ?
O1 N4 O2 123.0(8) . . ?
O1 N4 C9 119.0(8) . . ?
O2 N4 C9 118.0(7) . . ?
C16 N5 Ag2 118.8(5) . . ?
C16 N5 C20 117.0(7) . . ?
C20 N5 Ag2 122.0(5) . . ?
C27 N6 Ag2 114.9(5) . . ?
C30 N6 Ag2 126.8(6) . . ?
C30 N6 C27 116.5(7) . . ?
C28 N7 Ag1 122.2(5) . . ?
C29 N7 Ag1 119.5(6) . . ?
C29 N7 C28 118.2(7) . . ?
O3 N8 O4 123.3(8) . . ?
O3 N8 C24 117.8(7) . . ?
O4 N8 C24 118.9(7) . . ?
C31 N9 Ag3 119.0(5) . . ?
C35 N9 Ag3 123.5(6) . . ?
C35 N9 C31 117.2(7) . . ?
C42 N10 Ag3 112.5(5) . . ?
C45 N10 Ag3 129.2(6) . . ?
C45 N10 C42 117.2(7) . . ?
C43 N11 Ag2 122.4(6) . . ?
C44 N11 Ag2 121.1(5) . . ?
C44 N11 C43 116.4(7) . . ?
O5 N12 C39 116.9(10) . . ?
O6 N12 O5 124.2(8) . . ?
O6 N12 C39 118.9(9) . . ?
C46 N13 Ag3 122.1(5) . . ?
C46 N13 C50 117.6(7) . . ?
C50 N13 Ag3 120.3(6) . . ?
C57 N14 Ag3 110.9(6) . . ?
C60 N14 Ag3 127.9(6) . . ?
C60 N14 C57 116.6(7) . . ?
C58 N15 Ag4 124.7(6) . . ?
C58 N15 C59 116.5(7) . . ?
C59 N15 Ag4 118.6(6) . . ?
O7 N16 C54 116.2(10) . . ?
O8 N16 O7 125.2(9) . . ?
O8 N16 C54 118.6(9) . . ?
N1 C1 C2 121.3(7) . . ?
N1 C1 C12 115.4(7) . . ?
C2 C1 C12 123.4(7) . . ?
C1 C2 H2 118.9 . . ?
C1 C2 C3 122.1(8) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 C4 115.0(8) . . ?
C2 C3 C6 121.8(7) . . ?
C4 C3 C6 123.1(7) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(8) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 123.8(8) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C7 C6 C3 119.0(7) . . ?
C7 C6 C11 121.2(8) . . ?
C11 C6 C3 119.9(7) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 119.9(8) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 121.4 . . ?
C7 C8 C9 117.2(8) . . ?
C9 C8 H8 121.4 . . ?
C8 C9 N4 117.6(8) . . ?
C10 C9 N4 119.4(8) . . ?
C10 C9 C8 123.0(8) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.5(8) . . ?
C11 C10 H10 120.2 . . ?
C6 C11 H11 120.4 . . ?
C10 C11 C6 119.1(8) . . ?
C10 C11 H11 120.4 . . ?
N2 C12 C1 118.3(7) . . ?
N2 C12 C13 120.7(8) . . ?
C13 C12 C1 121.0(7) . . ?
N3 C13 C12 122.0(8) . . ?
N3 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
N3 C14 H14 119.6 . . ?
N3 C14 C15 120.9(8) . . ?
C15 C14 H14 119.6 . . ?
N2 C15 C14 121.1(8) . . ?
N2 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
N5 C16 C17 123.5(7) . . ?
N5 C16 C27 116.0(7) . . ?
C17 C16 C27 120.4(7) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.5(7) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 117.1(8) . . ?
C17 C18 C21 121.0(7) . . ?
C19 C18 C21 121.8(7) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0(8) . . ?
C20 C19 H19 120.0 . . ?
N5 C20 C19 122.9(8) . . ?
N5 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C22 C21 C18 118.8(7) . . ?
C26 C21 C18 121.4(7) . . ?
C26 C21 C22 119.8(7) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.9(8) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.6 . . ?
C24 C23 C22 118.8(8) . . ?
C24 C23 H23 120.6 . . ?
C23 C24 N8 119.7(8) . . ?
C23 C24 C25 123.1(8) . . ?
C25 C24 N8 117.1(8) . . ?
C24 C25 H25 121.3 . . ?
C26 C25 C24 117.3(8) . . ?
C26 C25 H25 121.3 . . ?
C21 C26 H26 119.5 . . ?
C25 C26 C21 120.9(8) . . ?
C25 C26 H26 119.5 . . ?
N6 C27 C16 116.7(7) . . ?
N6 C27 C28 121.3(7) . . ?
C28 C27 C16 121.9(7) . . ?
N7 C28 C27 120.5(8) . . ?
N7 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
N7 C29 H29 120.0 . . ?
N7 C29 C30 120.1(8) . . ?
C30 C29 H29 120.0 . . ?
N6 C30 C29 123.4(8) . . ?
N6 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
N9 C31 C32 121.6(7) . . ?
N9 C31 C42 116.5(7) . . ?
C32 C31 C42 121.8(8) . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(8) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C36 120.0(7) . . ?
C34 C33 C32 118.0(7) . . ?
C34 C33 C36 122.0(7) . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.9(7) . . ?
C35 C34 H34 120.6 . . ?
N9 C35 C34 124.2(8) . . ?
N9 C35 H35 117.9 . . ?
C34 C35 H35 117.9 . . ?
C37 C36 C33 120.7(7) . . ?
C41 C36 C33 120.5(8) . . ?
C41 C36 C37 118.7(8) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.7(8) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.5(9) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 N12 118.3(9) . . ?
C40 C39 N12 118.6(9) . . ?
C40 C39 C38 123.1(8) . . ?
C39 C40 H40 121.2 . . ?
C39 C40 C41 117.6(9) . . ?
C41 C40 H40 121.2 . . ?
C36 C41 C40 121.3(9) . . ?
C36 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
N10 C42 C31 118.8(7) . . ?
N10 C42 C43 120.0(7) . . ?
C43 C42 C31 121.2(7) . . ?
N11 C43 C42 123.2(8) . . ?
N11 C43 H43 118.4 . . ?
C42 C43 H43 118.4 . . ?
N11 C44 H44 119.5 . . ?
N11 C44 C45 121.0(7) . . ?
C45 C44 H44 119.5 . . ?
N10 C45 C44 122.0(7) . . ?
N10 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
N13 C46 H46 118.4 . . ?
N13 C46 C47 123.3(8) . . ?
C47 C46 H46 118.4 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.8(8) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C49 116.4(8) . . ?
C47 C48 C51 123.4(8) . . ?
C49 C48 C51 120.1(8) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.7(8) . . ?
C50 C49 H49 119.7 . . ?
N13 C50 C49 122.1(8) . . ?
N13 C50 C57 116.1(7) . . ?
C49 C50 C57 121.7(7) . . ?
C52 C51 C48 120.3(8) . . ?
C56 C51 C48 122.3(9) . . ?
C56 C51 C52 117.3(8) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 C51 121.1(9) . . ?
C53 C52 H52 119.4 . . ?
C52 C53 H53 120.6 . . ?
C54 C53 C52 118.8(9) . . ?
C54 C53 H53 120.6 . . ?
C53 C54 N16 119.7(9) . . ?
C53 C54 C55 122.4(8) . . ?
C55 C54 N16 117.8(9) . . ?
C54 C55 H55 120.6 . . ?
C54 C55 C56 118.8(9) . . ?
C56 C55 H55 120.6 . . ?
C51 C56 H56 119.2 . . ?
C55 C56 C51 121.5(9) . . ?
C55 C56 H56 119.2 . . ?
N14 C57 C50 118.0(7) . . ?
N14 C57 C58 121.5(8) . . ?
C58 C57 C50 120.5(8) . . ?
N15 C58 C57 121.8(8) . . ?
N15 C58 H58 119.1 . . ?
C57 C58 H58 119.1 . . ?
N15 C59 H59 119.9 . . ?
N15 C59 C60 120.3(8) . . ?
C60 C59 H59 119.9 . . ?
N14 C60 C59 123.3(8) . . ?
N14 C60 H60 118.4 . . ?
C59 C60 H60 118.4 . . ?
F1 C61 S1 109.4(11) . . ?
F1 C61 F3 110.5(18) . . ?
F2 C61 S1 104.7(12) . . ?
F2 C61 F1 101.2(15) . . ?
F2 C61 F3 122.9(17) . . ?
F3 C61 S1 107.6(14) . . ?
F4 C62 S1 110.3(17) . . ?
F5 C62 S1 101.4(16) . . ?
F5 C62 F4 130(2) . . ?
F5 C62 F6 101.4(17) . . ?
F6 C62 S1 107.6(16) . . ?
F6 C62 F4 104.4(18) . . ?
O24 S3 C66 102.6(4) . . ?
O25 S3 O24 115.2(4) . . ?
O25 S3 C66 103.5(5) . . ?
O26 S3 O24 114.7(4) . . ?
O26 S3 O25 114.1(4) . . ?
O26 S3 C66 104.6(5) . . ?
F10 C66 S3 111.2(8) . . ?
F10 C66 F11 108.0(10) . . ?
F10 C66 F12 108.9(9) . . ?
F11 C66 S3 110.1(7) . . ?
F12 C66 S3 111.8(8) . . ?
F12 C66 F11 106.7(9) . . ?
O18 S4 O19 115.6 . . ?
O18 S4 O21 115.6 . . ?
O18 S4 C63 102.4 . . ?
O19 S4 O21 115.5 . . ?
O19 S4 C63 102.4 . . ?
O21 S4 C63 102.3 . . ?
F13 C63 S4 111.9 . . ?
F13 C63 F14 107.0 . . ?
F13 C63 F16 107.0 . . ?
F14 C63 S4 111.9 . . ?
F14 C63 F16 106.9 . . ?
F16 C63 S4 111.8 . . ?
O15 S2 C65 103.6(4) . . ?
O16 S2 O15 115.7(5) . . ?
O16 S2 C65 102.3(5) . . ?
O17 S2 O15 115.1(4) . . ?
O17 S2 O16 113.6(5) . . ?
O17 S2 C65 104.2(5) . . ?
F7 C65 S2 112.2(7) . . ?
F8 C65 S2 112.4(7) . . ?
F8 C65 F7 106.2(8) . . ?
F8 C65 F9 106.0(8) . . ?
F9 C65 S2 112.8(7) . . ?
F9 C65 F7 106.6(8) . . ?
O20 S5 O22 115.5 . . ?
O20 S5 O23 115.5 . . ?
O20 S5 C64 102.4 . . ?
O22 S5 C64 102.4 . . ?
O23 S5 O22 115.6 . . ?
O23 S5 C64 102.3 . . ?
F15 C64 S5 111.9 . . ?
F17 C64 S5 111.9 . . ?
F17 C64 F15 106.8 . . ?
F18 C64 S5 111.9 . . ?
F18 C64 F15 106.9 . . ?
F18 C64 F17 107.1 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C77 C76 H76A 109.5 . . ?
C77 C76 H76B 109.5 . . ?
C77 C76 H76C 109.5 . . ?
O31 C77 C76 127(3) . . ?
O31 C77 C78 118(3) . . ?
C76 C77 C78 114(3) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
O31 C80 C81 124(3) . . ?
C79 C80 O31 133(6) . . ?
C79 C80 C81 102(5) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
O27 C74 C73 121.9 . . ?
O27 C74 C75 121.7 . . ?
C73 C74 C75 116.4 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C83 C82 H82A 109.5 . . ?
C83 C82 H82B 109.5 . . ?
C83 C82 H82C 109.5 . . ?
O30 C83 C82 121.6(10) . . ?
O30 C83 C84 120.4(9) . . ?
C82 C83 C84 118.0(9) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
O28 C68 C67 121.9(12) . . ?
O28 C68 C69 121.4(13) . . ?
C69 C68 C67 116.6(10) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
O29 C71 C70 121.6(12) . . ?
O29 C71 C72 123.9(11) . . ?
C72 C71 C70 114.2(10) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O18 1.03 1.73 2.693(16) 154.4 .
C8 H8 O28 0.95 2.38 3.057(11) 127.7 2_757
C29 H29 O26 0.95 2.38 3.147(11) 137.6 .
C35 H35 O17 0.95 2.34 3.201(10) 150.1 2_656
C40 H40 O29 0.95 2.41 3.089(13) 128.3 2_656
C44 H44 O21 0.95 2.42 3.018(11) 120.6 .
C47 H47 O13 0.95 2.34 3.034(18) 129.6 2_656
C53 H53 O31 0.95 2.35 3.176(13) 144.7 2_756
C76 H76B F13 0.98 2.18 3.07(3) 151.6 .

_olex2_submission_original_sample_id HLD079_2_114_2_Ace_DIOX_Ace
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT910_acetonediox4        
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: Instrument limitation.
;
_vrf_PLAT973_acetonediox4        
;
PROBLEM: Check Calcd Positive Resid. Density on       Ag3       3.40 eA-3  
RESPONSE: Absorption artefacts.
;






####################################################################### 
# 
# 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_EtOAc4
_database_code_depnum_ccdc_archive 'CCDC 1872469'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;
_audit_creation_date             2018-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C62 H40 Ag4 F6 N16 O14 S2, 2(C F3 O3 S), 2.5(C4 H8 O2), C3 H6.5 O1.5'
_chemical_formula_sum            'C77.34 H65.67 Ag4 F12 N16 O26.33 S4'
_chemical_formula_weight         2428.22
_chemical_melting_point          ?
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'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5618(11)
_cell_length_b                   15.2290(13)
_cell_length_c                   24.842(2)
_cell_angle_alpha                102.9490(10)
_cell_angle_beta                 92.2200(10)
_cell_angle_gamma                94.3740(10)
_cell_volume                     4610.5(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9913
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.223
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.746
_exptl_absorpt_coefficient_mu    1.036
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5360
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0826 before and 0.0579 after correction. The Ratio of minimum to maximum transmission is 0.7188. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2425
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_av_unetI/netI     0.0928
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            69623
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.308
_diffrn_reflns_theta_min         1.441
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'standard sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12157
_reflns_number_total             22892
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX 3 (Bruker, 2016) '
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.487
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1430
_refine_ls_number_reflns         22892
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0583
_refine_ls_restrained_S_all      1.005
_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)+(0.0974P)²+3.7723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1934
_refine_special_details          ?
_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
 S5-O17 \\sim S5-O16 \\sim S5-O18
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O29 \\sim C74 \\sim C75: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C62) \\sim Ueq: with sigma of 0.2 and sigma for terminal atoms of 0.2
Uanis(O23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(O29) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 S5, O16, O17, O18
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: S2(0.667) S3(0.33333) F4(0.667) F5(0.667) F6(0.667) F7(0.33333)
 F8(0.33333) F9(0.33) O13(0.667) O15(0.33333) C62(0.33333) C63(0.667)
 S5(0.33333) F13(0.33333) F14(0.33333) F15(0.33333) O16(0.33333) O17(0.33333)
 O18(0.33333) C65(0.33333) S6(0.667) F16(0.667) F17(0.667) F18(0.667)
 O19(0.667) O20(0.667) O21(0.667) C66(0.667) O29(0.75) O30(0.75) C74(0.75)
 H74A(0.75) H74B(0.75) H74C(0.75) C75(0.75) C76(0.75) C77(0.75) H77A(0.75)
 H77B(0.75) H77C(0.75) O27(0.5) O28(0.5) C70(0.5) C71(0.5) H71A(0.5) H71B(0.5)
 H71C(0.5) C72(0.5) H72A(0.5) H72B(0.5) H72C(0.5) C73(0.5) H73A(0.5) H73B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C68(H68A,H68B), C75(H75A,H75B), C79(H79A,H79B), C73(H73A,H73B)
6.b Me refined with riding coordinates:
 C77(H77A,H77B,H77C)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
 C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C49(H49), C52(H52), C53(H53), C55(H55), C56(H56), C58(H58),
 C59(H59), C60(H60)
6.d Idealised Me refined as rotating group:
 C67(H67A,H67B,H67C), C69(H69A,H69B,H69C), C74(H74A,H74B,H74C), C78(H78A,H78B,
 H78C), C81(H81A,H81B,H81C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.62949(5) 0.53706(3) 0.97097(2) 0.05493(18) Uani 1 1 d . . . . .
Ag2 Ag 0.39172(5) 0.39562(3) 0.69028(2) 0.04638(16) Uani 1 1 d . . . . .
Ag3 Ag 0.75035(3) 0.07495(3) 0.53847(2) 0.02940(12) Uani 1 1 d . . . . .
Ag4 Ag 1.16283(5) 0.33277(3) 0.74489(2) 0.04679(16) Uani 1 1 d . . . . .
S1 S 0.19755(12) 0.35582(9) 0.57784(6) 0.0309(3) Uani 1 1 d . . . . .
S2 S 1.3061(3) 0.13639(18) 0.71307(12) 0.0370(7) Uani 0.667 1 d . . P A 1
S3 S 1.3523(5) 0.1473(4) 0.6953(2) 0.0315(13) Uani 0.3333 1 d . . P A 2
F1 F 0.2470(3) 0.5155(2) 0.55715(16) 0.0480(9) Uani 1 1 d . . . . .
F2 F 0.3808(3) 0.4373(3) 0.56142(16) 0.0487(9) Uani 1 1 d . . . . .
F3 F 0.2707(3) 0.4027(3) 0.48986(15) 0.0558(11) Uani 1 1 d . . . . .
F4 F 1.5095(5) 0.1291(4) 0.7346(3) 0.0638(18) Uani 0.667 1 d . . P A 1
F5 F 1.4138(7) 0.0076(4) 0.7375(3) 0.0556(18) Uani 0.667 1 d . . P A 1
F6 F 1.4127(7) 0.1250(6) 0.8037(4) 0.047(2) Uani 0.667 1 d . . P A 1
F7 F 1.3613(14) 0.1224(14) 0.7969(7) 0.049(4) Uani 0.3333 1 d . . P A 2
F8 F 1.3394(12) 0.0013(8) 0.7316(5) 0.047(3) Uani 0.3333 1 d . . P A 2
F9 F 1.206(2) 0.0803(16) 0.7512(9) 0.050(5) Uani 0.33 1 d . . P A 2
O1 O 0.9222(5) -0.0605(3) 1.0239(2) 0.0640(15) Uani 1 1 d . . . . .
O2 O 1.0649(5) -0.0487(4) 1.0777(2) 0.0685(16) Uani 1 1 d . . . . .
O3 O 0.3089(5) 1.1179(3) 0.9281(2) 0.0747(18) Uani 1 1 d . . . . .
O4 O 0.1665(4) 1.1035(3) 0.87433(19) 0.0470(11) Uani 1 1 d . . . . .
O5 O 0.0174(4) 0.2299(4) 0.3049(2) 0.0624(15) Uani 1 1 d . . . . .
O6 O -0.0098(4) 0.0862(4) 0.2757(2) 0.0712(17) Uani 1 1 d . . . . .
O7 O 1.4562(4) -0.3473(3) 0.5436(2) 0.0528(13) Uani 1 1 d . . . . .
O8 O 1.4838(4) -0.2739(3) 0.6288(2) 0.0493(12) Uani 1 1 d . . . . .
O9 O 0.2200(4) 0.3964(3) 0.63627(16) 0.0392(10) Uani 1 1 d . . . . .
O10 O 0.0904(3) 0.3601(3) 0.55743(17) 0.0376(10) Uani 1 1 d . . . . .
O11 O 0.2417(4) 0.2711(3) 0.55862(17) 0.0412(11) Uani 1 1 d . . . . .
O12 O 1.3211(4) 0.2347(3) 0.7280(2) 0.0504(12) Uani 1 1 d . . . . .
O13 O 1.2145(13) 0.0956(11) 0.7316(7) 0.070(5) Uani 0.667 1 d . . P A 1
O14 O 1.3088(6) 0.1017(4) 0.6525(2) 0.0790(19) Uani 1 1 d . . . . .
O15 O 1.4641(11) 0.1406(8) 0.6932(6) 0.041(3) Uani 0.3333 1 d . . P A 2
N1 N 0.8447(4) 0.5140(3) 1.21842(18) 0.0306(11) Uani 1 1 d . . . . .
N2 N 0.7972(4) 0.6389(3) 1.15957(18) 0.0315(11) Uani 1 1 d . . . . .
N3 N 0.7085(4) 0.5826(3) 1.05246(19) 0.0363(12) Uani 1 1 d . . . . .
N4 N 0.9870(6) -0.0178(4) 1.0608(3) 0.0553(17) Uani 1 1 d . . . . .
N5 N 0.3861(4) 0.5467(3) 0.72561(18) 0.0312(11) Uani 1 1 d . . . . .
N6 N 0.4366(4) 0.4274(3) 0.78851(18) 0.0305(11) Uani 1 1 d . . . . .
N7 N 0.5495(4) 0.4895(3) 0.88957(19) 0.0352(12) Uani 1 1 d . . . . .
N8 N 0.2479(5) 1.0752(3) 0.8898(2) 0.0463(14) Uani 1 1 d . . . . .
N9 N 0.5972(4) 0.0801(3) 0.48989(17) 0.0242(10) Uani 1 1 d . . . . .
N10 N 0.6348(4) 0.1719(3) 0.59741(18) 0.0293(10) Uani 1 1 d . . . . .
N11 N 0.5060(4) 0.3039(3) 0.64626(19) 0.0405(13) Uani 1 1 d . . . . .
N12 N 0.0434(5) 0.1543(5) 0.3021(2) 0.0485(15) Uani 1 1 d . . . . .
N13 N 0.8868(4) -0.0067(3) 0.54828(17) 0.0264(10) Uani 1 1 d . . . . .
N14 N 0.8990(4) 0.1764(3) 0.59179(19) 0.0298(11) Uani 1 1 d . . . . .
N15 N 1.0444(4) 0.2565(3) 0.67869(18) 0.0313(11) Uani 1 1 d . . . . .
N16 N 1.4311(4) -0.2945(3) 0.5846(2) 0.0380(12) Uani 1 1 d . . . . .
C1 C 0.8840(5) 0.4573(4) 1.2469(2) 0.0350(14) Uani 1 1 d . . . . .
H1 H 0.8911 0.4761 1.2861 0.042 Uiso 1 1 calc R . . . .
C2 C 0.9147(5) 0.3733(4) 1.2223(2) 0.0344(14) Uani 1 1 d . . . . .
H2 H 0.9432 0.3361 1.2443 0.041 Uiso 1 1 calc R . . . .
C3 C 0.9036(5) 0.3435(4) 1.1651(2) 0.0331(13) Uani 1 1 d . . . . .
C4 C 0.8626(5) 0.4024(4) 1.1355(2) 0.0314(13) Uani 1 1 d . . . . .
H4 H 0.8534 0.3848 1.0963 0.038 Uiso 1 1 calc R . . . .
C5 C 0.8354(5) 0.4860(4) 1.1630(2) 0.0288(12) Uani 1 1 d . . . . .
C6 C 0.9269(6) 0.2502(4) 1.1367(2) 0.0391(15) Uani 1 1 d . . . . .
C7 C 1.0092(6) 0.2089(5) 1.1582(3) 0.0482(18) Uani 1 1 d . . . . .
H7 H 1.0514 0.2410 1.1901 0.058 Uiso 1 1 calc R . . . .
C8 C 1.0295(6) 0.1215(5) 1.1334(3) 0.0493(18) Uani 1 1 d . . . . .
H8 H 1.0843 0.0926 1.1483 0.059 Uiso 1 1 calc R . . . .
C9 C 0.9685(6) 0.0771(4) 1.0864(3) 0.0477(17) Uani 1 1 d . . . . .
C10 C 0.8881(6) 0.1174(4) 1.0633(3) 0.0462(17) Uani 1 1 d . . . . .
H10 H 0.8476 0.0857 1.0307 0.055 Uiso 1 1 calc R . . . .
C11 C 0.8684(6) 0.2037(4) 1.0885(2) 0.0406(15) Uani 1 1 d . . . . .
H11 H 0.8142 0.2323 1.0730 0.049 Uiso 1 1 calc R . . . .
C12 C 0.7471(5) 0.5234(4) 1.0795(2) 0.0326(13) Uani 1 1 d . . . . .
H12 H 0.7428 0.4612 1.0614 0.039 Uiso 1 1 calc R . . . .
C13 C 0.7929(5) 0.5506(4) 1.1330(2) 0.0306(13) Uani 1 1 d . . . . .
C14 C 0.7591(5) 0.6965(4) 1.1327(2) 0.0364(14) Uani 1 1 d . . . . .
H14 H 0.7618 0.7586 1.1510 0.044 Uiso 1 1 calc R . . . .
C15 C 0.7155(5) 0.6696(4) 1.0792(2) 0.0356(14) Uani 1 1 d . . . . .
H15 H 0.6901 0.7134 1.0612 0.043 Uiso 1 1 calc R . . . .
C16 C 0.3426(5) 0.6020(4) 0.6978(2) 0.0370(14) Uani 1 1 d . . . . .
H16 H 0.3263 0.5803 0.6592 0.044 Uiso 1 1 calc R . . . .
C17 C 0.3203(5) 0.6888(4) 0.7219(2) 0.0365(14) Uani 1 1 d . . . . .
H17 H 0.2892 0.7252 0.7002 0.044 Uiso 1 1 calc R . . . .
C18 C 0.3438(5) 0.7226(4) 0.7786(2) 0.0323(13) Uani 1 1 d . . . . .
C19 C 0.3872(5) 0.6654(4) 0.8079(2) 0.0313(13) Uani 1 1 d . . . . .
H19 H 0.4020 0.6850 0.8467 0.038 Uiso 1 1 calc R . . . .
C20 C 0.4092(5) 0.5791(4) 0.7805(2) 0.0278(12) Uani 1 1 d . . . . .
C21 C 0.3194(5) 0.8146(4) 0.8068(2) 0.0325(13) Uani 1 1 d . . . . .
C22 C 0.3820(5) 0.8622(4) 0.8540(2) 0.0402(15) Uani 1 1 d . . . . .
H22 H 0.4401 0.8352 0.8674 0.048 Uiso 1 1 calc R . . . .
C23 C 0.3598(6) 0.9475(4) 0.8808(3) 0.0437(16) Uani 1 1 d . . . . .
H23 H 0.4028 0.9800 0.9124 0.052 Uiso 1 1 calc R . . . .
C24 C 0.2746(6) 0.9845(4) 0.8612(3) 0.0416(16) Uani 1 1 d . . . . .
C25 C 0.2107(6) 0.9404(4) 0.8148(3) 0.0478(18) Uani 1 1 d . . . . .
H25 H 0.1527 0.9680 0.8017 0.057 Uiso 1 1 calc R . . . .
C26 C 0.2341(6) 0.8551(4) 0.7882(3) 0.0420(16) Uani 1 1 d . . . . .
H26 H 0.1912 0.8233 0.7565 0.050 Uiso 1 1 calc R . . . .
C27 C 0.4540(5) 0.5161(3) 0.8109(2) 0.0282(12) Uani 1 1 d . . . . .
C28 C 0.5125(5) 0.5467(4) 0.8613(2) 0.0333(14) Uani 1 1 d . . . . .
H28 H 0.5265 0.6100 0.8759 0.040 Uiso 1 1 calc R . . . .
C29 C 0.5321(5) 0.4007(4) 0.8669(2) 0.0361(14) Uani 1 1 d . . . . .
H29 H 0.5582 0.3581 0.8857 0.043 Uiso 1 1 calc R . . . .
C30 C 0.4761(5) 0.3710(4) 0.8161(2) 0.0363(14) Uani 1 1 d . . . . .
H30 H 0.4657 0.3078 0.8004 0.044 Uiso 1 1 calc R . . . .
C31 C 0.5753(5) 0.0301(3) 0.4376(2) 0.0282(12) Uani 1 1 d . . . . .
H31 H 0.6235 -0.0129 0.4225 0.034 Uiso 1 1 calc R . . . .
C32 C 0.4868(5) 0.0384(4) 0.4052(2) 0.0290(13) Uani 1 1 d . . . . .
H32 H 0.4743 0.0014 0.3689 0.035 Uiso 1 1 calc R . . . .
C33 C 0.4165(4) 0.1014(3) 0.4262(2) 0.0260(12) Uani 1 1 d . . . . .
C34 C 0.4371(4) 0.1518(3) 0.4804(2) 0.0252(11) Uani 1 1 d . . . . .
H34 H 0.3895 0.1946 0.4963 0.030 Uiso 1 1 calc R . . . .
C35 C 0.5266(4) 0.1394(3) 0.5107(2) 0.0246(11) Uani 1 1 d . . . . .
C36 C 0.3214(4) 0.1166(4) 0.3925(2) 0.0274(12) Uani 1 1 d . . . . .
C37 C 0.2853(5) 0.2018(4) 0.3985(2) 0.0306(13) Uani 1 1 d . . . . .
H37 H 0.3230 0.2517 0.4237 0.037 Uiso 1 1 calc R . . . .
C38 C 0.1950(5) 0.2157(4) 0.3684(2) 0.0320(13) Uani 1 1 d . . . . .
H38 H 0.1706 0.2742 0.3723 0.038 Uiso 1 1 calc R . . . .
C39 C 0.1415(5) 0.1405(5) 0.3324(2) 0.0375(15) Uani 1 1 d . . . . .
C40 C 0.1754(5) 0.0559(4) 0.3249(2) 0.0369(14) Uani 1 1 d . . . . .
H40 H 0.1369 0.0064 0.2998 0.044 Uiso 1 1 calc R . . . .
C41 C 0.2668(5) 0.0430(4) 0.3542(2) 0.0318(13) Uani 1 1 d . . . . .
H41 H 0.2925 -0.0153 0.3485 0.038 Uiso 1 1 calc R . . . .
C42 C 0.5511(4) 0.1916(3) 0.5690(2) 0.0271(12) Uani 1 1 d . . . . .
C43 C 0.4865(5) 0.2570(4) 0.5938(2) 0.0369(15) Uani 1 1 d . . . . .
H43 H 0.4263 0.2689 0.5731 0.044 Uiso 1 1 calc R . . . .
C44 C 0.6549(5) 0.2184(4) 0.6493(2) 0.0363(14) Uani 1 1 d . . . . .
H44 H 0.7145 0.2059 0.6701 0.044 Uiso 1 1 calc R . . . .
C45 C 0.5905(5) 0.2855(4) 0.6740(2) 0.0366(15) Uani 1 1 d . . . . .
H45 H 0.6076 0.3181 0.7110 0.044 Uiso 1 1 calc R . . . .
C46 C 0.8856(5) -0.0945(4) 0.5235(2) 0.0285(12) Uani 1 1 d . . . . .
H46 H 0.8249 -0.1220 0.5001 0.034 Uiso 1 1 calc R . . . .
C47 C 0.9685(5) -0.1478(3) 0.5302(2) 0.0328(14) Uani 1 1 d . . . . .
H47 H 0.9638 -0.2100 0.5120 0.039 Uiso 1 1 calc R . . . .
C48 C 1.0579(4) -0.1082(4) 0.5640(2) 0.0261(12) Uani 1 1 d . . . . .
C49 C 1.0611(4) -0.0161(3) 0.5889(2) 0.0250(11) Uani 1 1 d . . . . .
H49 H 1.1225 0.0135 0.6110 0.030 Uiso 1 1 calc R . . . .
C50 C 0.9749(4) 0.0321(3) 0.5814(2) 0.0241(11) Uani 1 1 d . . . . .
C51 C 1.1504(5) -0.1607(3) 0.5708(2) 0.0262(12) Uani 1 1 d . . . . .
C52 C 1.2206(4) -0.1333(4) 0.6187(2) 0.0292(12) Uani 1 1 d . . . . .
H52 H 1.2053 -0.0842 0.6475 0.035 Uiso 1 1 calc R . . . .
C53 C 1.3107(5) -0.1774(4) 0.6236(2) 0.0321(13) Uani 1 1 d . . . . .
H53 H 1.3578 -0.1590 0.6557 0.038 Uiso 1 1 calc R . . . .
C54 C 1.3321(5) -0.2489(4) 0.5812(2) 0.0311(13) Uani 1 1 d . . . . .
C55 C 1.2633(5) -0.2794(4) 0.5340(2) 0.0338(13) Uani 1 1 d . . . . .
H55 H 1.2783 -0.3292 0.5056 0.041 Uiso 1 1 calc R . . . .
C56 C 1.1727(5) -0.2347(4) 0.5301(2) 0.0315(13) Uani 1 1 d . . . . .
H56 H 1.1241 -0.2552 0.4987 0.038 Uiso 1 1 calc R . . . .
C57 C 0.9737(4) 0.1289(3) 0.6093(2) 0.0243(11) Uani 1 1 d . . . . .
C58 C 1.0456(5) 0.1704(4) 0.6524(2) 0.0327(13) Uani 1 1 d . . . . .
H58 H 1.0985 0.1359 0.6638 0.039 Uiso 1 1 calc R . . . .
C59 C 0.9692(5) 0.3034(4) 0.6614(2) 0.0299(13) Uani 1 1 d . . . . .
H59 H 0.9656 0.3652 0.6790 0.036 Uiso 1 1 calc R . . . .
C60 C 0.8963(4) 0.2618(4) 0.6178(2) 0.0285(12) Uani 1 1 d . . . . .
H60 H 0.8429 0.2959 0.6064 0.034 Uiso 1 1 calc R . . . .
C61 C 0.2774(5) 0.4318(4) 0.5449(2) 0.0363(14) Uani 1 1 d . . . . .
C62 C 1.3138(16) 0.0849(12) 0.7461(8) 0.041(5) Uani 0.3333 1 d . U P A 2
C63 C 1.4163(8) 0.0981(6) 0.7493(4) 0.038(2) Uani 0.667 1 d . . P A 1
S5 S 0.7857(5) 0.5002(6) 0.7698(3) 0.0546(15) Uani 0.3333 1 d D U P B 2
F13 F 0.9274(14) 0.4143(15) 0.8148(8) 0.085(6) Uani 0.3333 1 d . . P B 2
F14 F 0.7854(16) 0.3307(10) 0.7705(9) 0.114(7) Uani 0.3333 1 d . . P B 2
F15 F 0.7779(15) 0.4189(16) 0.8525(9) 0.121(7) Uani 0.3333 1 d . . P B 2
O16 O 0.6724(11) 0.4846(11) 0.7622(7) 0.061(4) Uani 0.3333 1 d D U P B 2
O17 O 0.8436(13) 0.4833(12) 0.7213(6) 0.061(4) Uani 0.3333 1 d D U P B 2
O18 O 0.824(2) 0.5810(15) 0.8094(11) 0.084(6) Uani 0.3333 1 d D U P B 2
C65 C 0.818(2) 0.4124(17) 0.8047(8) 0.058(7) Uani 0.3333 1 d . . P B 2
S4 S 0.57061(18) 0.30216(11) 1.01157(7) 0.0524(5) Uani 1 1 d . . . . .
F10 F 0.6922(4) 0.1796(4) 0.9629(2) 0.0883(17) Uani 1 1 d . . . . .
F11 F 0.5506(4) 0.1268(3) 0.9925(2) 0.0774(15) Uani 1 1 d . . . . .
F12 F 0.5406(5) 0.1781(3) 0.91967(17) 0.0861(17) Uani 1 1 d . . . . .
O22 O 0.4574(5) 0.2993(4) 1.0180(3) 0.086(2) Uani 1 1 d . . . . .
O23 O 0.6096(7) 0.3626(4) 0.9794(2) 0.102(3) Uani 1 1 d . U . . .
O24 O 0.6361(4) 0.3073(3) 1.06105(17) 0.0457(11) Uani 1 1 d . . . . .
C64 C 0.5917(7) 0.1910(5) 0.9687(3) 0.059(2) Uani 1 1 d . . . . .
S6 S 0.8004(2) 0.4430(2) 0.76726(12) 0.0502(7) Uani 0.667 1 d . . P C 1
F16 F 0.6785(7) 0.5782(6) 0.7721(4) 0.096(3) Uani 0.667 1 d . . P C 1
F17 F 0.7968(9) 0.5950(8) 0.8407(4) 0.134(5) Uani 0.667 1 d . . P C 1
F18 F 0.8440(7) 0.6119(5) 0.7601(4) 0.095(3) Uani 0.667 1 d . . P C 1
O19 O 0.7176(7) 0.4039(7) 0.7939(3) 0.077(3) Uani 0.667 1 d . . P C 1
O20 O 0.9084(9) 0.4390(8) 0.7876(4) 0.070(3) Uani 0.667 1 d . . P C 1
O21 O 0.7874(7) 0.4243(5) 0.7075(3) 0.0517(19) Uani 0.667 1 d . . P C 1
C66 C 0.7781(14) 0.5665(11) 0.7847(7) 0.085(5) Uani 0.667 1 d . . P C 1
O25 O 0.6341(6) -0.2052(6) 0.8381(3) 0.097(2) Uani 1 1 d . . . . .
O26 O 0.7724(6) -0.1614(6) 0.7912(3) 0.105(2) Uani 1 1 d . . . . .
C1AA C 0.6751(8) -0.1898(9) 0.7908(5) 0.095(3) Uani 1 1 d . . . . .
C67 C 0.6029(8) -0.2008(10) 0.7450(4) 0.119(5) Uani 1 1 d . . . . .
H67A H 0.5639 -0.2609 0.7380 0.178 Uiso 1 1 calc GR . . . .
H67B H 0.6421 -0.1949 0.7125 0.178 Uiso 1 1 calc GR . . . .
H67C H 0.5521 -0.1544 0.7524 0.178 Uiso 1 1 calc GR . . . .
C68 C 0.6931(10) -0.1941(10) 0.8900(4) 0.116(4) Uani 1 1 d . . . . .
H68A H 0.7680 -0.2076 0.8833 0.139 Uiso 1 1 calc R . . . .
H68B H 0.6615 -0.2373 0.9106 0.139 Uiso 1 1 calc R . . . .
C69 C 0.6915(10) -0.0959(9) 0.9250(5) 0.118(4) Uani 1 1 d . . . . .
H69A H 0.6885 -0.0540 0.9004 0.177 Uiso 1 1 calc GR . . . .
H69B H 0.7564 -0.0798 0.9496 0.177 Uiso 1 1 calc GR . . . .
H69C H 0.6285 -0.0919 0.9472 0.177 Uiso 1 1 calc GR . . . .
O29 O 0.7950(10) 0.1881(8) 0.8238(5) 0.118(3) Uani 0.75 1 d . U P . .
O30 O 0.8366(4) 0.1532(4) 0.7351(2) 0.0353(13) Uani 0.75 1 d . . P . .
C74 C 0.655(2) 0.0583(16) 0.8104(10) 0.180(8) Uani 0.75 1 d . U P . .
H74A H 0.6788 0.0183 0.7773 0.270 Uiso 0.75 1 calc GR . P . .
H74B H 0.5767 0.0517 0.8101 0.270 Uiso 0.75 1 calc GR . P . .
H74C H 0.6851 0.0421 0.8435 0.270 Uiso 0.75 1 calc GR . P . .
C75 C 0.6972(16) 0.1675(13) 0.8111(9) 0.141(5) Uani 0.75 1 d . U P . .
H75A H 0.6810 0.1787 0.7740 0.169 Uiso 1 1 calc R . . . .
H75B H 0.6559 0.2080 0.8378 0.169 Uiso 1 1 calc R . . . .
C76 C 0.8625(8) 0.1757(7) 0.7828(4) 0.047(2) Uani 0.75 1 d . . P . .
C77 C 0.9688(7) 0.1914(9) 0.8096(4) 0.065(3) Uani 0.75 1 d . . P . .
H77A H 0.9637 0.2094 0.8498 0.097 Uiso 0.75 1 calc R . P . .
H77B H 1.0053 0.1358 0.8003 0.097 Uiso 0.75 1 calc R . P . .
H77C H 1.0094 0.2396 0.7968 0.097 Uiso 0.75 1 calc R . P . .
O31 O 0.8141(4) 0.5438(3) 0.60841(18) 0.0422(11) Uani 1 1 d . . . . .
O32 O 0.7274(4) 0.4045(3) 0.58586(19) 0.0511(12) Uani 1 1 d . . . . .
C78 C 0.9880(6) 0.5819(5) 0.5824(4) 0.065(2) Uani 1 1 d . . . . .
H78A H 0.9611 0.6109 0.5538 0.097 Uiso 1 1 calc GR . . . .
H78B H 1.0569 0.5587 0.5724 0.097 Uiso 1 1 calc GR . . . .
H78C H 0.9973 0.6263 0.6179 0.097 Uiso 1 1 calc GR . . . .
C79 C 0.9101(6) 0.5058(5) 0.5873(3) 0.0552(19) Uani 1 1 d . . . . .
H79A H 0.8938 0.4642 0.5506 0.066 Uiso 1 1 calc R . . . .
H79B H 0.9404 0.4714 0.6127 0.066 Uiso 1 1 calc R . . . .
C80 C 0.7281(6) 0.4848(4) 0.6053(3) 0.0410(16) Uani 1 1 d . . . . .
C81 C 0.6339(6) 0.5306(5) 0.6283(4) 0.060(2) Uani 1 1 d . . . . .
H81A H 0.6571 0.5778 0.6614 0.089 Uiso 1 1 calc GR . . . .
H81B H 0.5821 0.4862 0.6382 0.089 Uiso 1 1 calc GR . . . .
H81C H 0.6005 0.5581 0.6006 0.089 Uiso 1 1 calc GR . . . .
O27 O 0.8767(8) 0.3704(6) 0.9977(4) 0.050(2) Uani 0.5 1 d . . P D 1
O28 O 1.0117(8) 0.3390(6) 0.9471(4) 0.044(2) Uani 0.5 1 d . . P D 1
C70 C 0.9354(11) 0.3837(8) 0.9607(5) 0.035(3) Uani 0.5 1 d . . P D 1
C71 C 0.9148(14) 0.4540(11) 0.9317(7) 0.063(4) Uani 0.5 1 d . . P D 1
H71A H 0.9331 0.5134 0.9565 0.094 Uiso 0.5 1 calc GR . P D 1
H71B H 0.8390 0.4482 0.9195 0.094 Uiso 0.5 1 calc GR . P D 1
H71C H 0.9585 0.4479 0.8994 0.094 Uiso 0.5 1 calc GR . P D 1
C72 C 1.0957(11) 0.2914(9) 1.0262(5) 0.043(3) Uani 0.5 1 d . . P D 1
H72A H 1.1721 0.2925 1.0195 0.065 Uiso 0.5 1 calc GR . P D 1
H72B H 1.0779 0.2476 1.0487 0.065 Uiso 0.5 1 calc GR . P D 1
H72C H 1.0792 0.3517 1.0460 0.065 Uiso 0.5 1 calc GR . P D 1
C73 C 1.0332(12) 0.2653(8) 0.9736(5) 0.043(3) Uani 0.5 1 d . . P D 1
H73A H 0.9640 0.2345 0.9797 0.052 Uiso 0.5 1 calc R . P D 1
H73B H 1.0715 0.2209 0.9478 0.052 Uiso 0.5 1 calc R . P D 1


_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
Ag1 N3 2.162(4) . ?
Ag1 N7 2.168(4) . ?
Ag2 O9 2.498(4) . ?
Ag2 N5 2.278(5) . ?
Ag2 N6 2.414(4) . ?
Ag2 N11 2.225(5) . ?
Ag3 N9 2.247(4) . ?
Ag3 N10 2.441(5) . ?
Ag3 N13 2.230(4) . ?
Ag3 N14 2.466(4) . ?
Ag4 O12 2.568(5) . ?
Ag4 N1 2.318(5) 2_767 ?
Ag4 N2 2.343(4) 2_767 ?
Ag4 N15 2.226(4) . ?
S1 O9 1.452(4) . ?
S1 O10 1.431(4) . ?
S1 O11 1.433(4) . ?
S1 C61 1.824(7) . ?
S2 O12 1.456(5) . ?
S2 O13 1.408(15) . ?
S2 O14 1.481(6) . ?
S2 C63 1.824(11) . ?
S3 O12 1.485(6) . ?
S3 O14 1.216(8) . ?
S3 O15 1.419(15) . ?
S3 C62 1.80(2) . ?
F1 C61 1.330(7) . ?
F2 C61 1.339(7) . ?
F3 C61 1.336(7) . ?
F4 C63 1.324(11) . ?
F5 C63 1.341(11) . ?
F6 C63 1.326(13) . ?
F7 C62 1.36(2) . ?
F8 C62 1.31(2) . ?
F9 C62 1.36(3) . ?
O1 N4 1.233(8) . ?
O2 N4 1.216(8) . ?
O3 N8 1.226(7) . ?
O4 N8 1.220(7) . ?
O5 N12 1.208(7) . ?
O6 N12 1.228(7) . ?
O7 N16 1.217(7) . ?
O8 N16 1.225(7) . ?
N1 Ag4 2.318(5) 2_767 ?
N1 C1 1.341(7) . ?
N1 C5 1.345(7) . ?
N2 Ag4 2.343(4) 2_767 ?
N2 C13 1.355(7) . ?
N2 C14 1.321(7) . ?
N3 C12 1.345(7) . ?
N3 C15 1.338(7) . ?
N4 C9 1.484(8) . ?
N5 C16 1.338(7) . ?
N5 C20 1.353(6) . ?
N6 C27 1.338(6) . ?
N6 C30 1.326(7) . ?
N7 C28 1.335(7) . ?
N7 C29 1.341(7) . ?
N8 C24 1.474(8) . ?
N9 C31 1.357(6) . ?
N9 C35 1.348(7) . ?
N10 C42 1.334(7) . ?
N10 C44 1.328(7) . ?
N11 C43 1.341(7) . ?
N11 C45 1.325(7) . ?
N12 C39 1.473(8) . ?
N13 C46 1.340(6) . ?
N13 C50 1.364(7) . ?
N14 C57 1.343(7) . ?
N14 C60 1.320(6) . ?
N15 C58 1.330(7) . ?
N15 C59 1.339(7) . ?
N16 C54 1.478(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(8) . ?
C3 C4 1.396(8) . ?
C3 C6 1.494(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(8) . ?
C5 C13 1.479(8) . ?
C6 C7 1.400(9) . ?
C6 C11 1.394(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(10) . ?
C9 C10 1.390(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.369(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.389(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.377(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(8) . ?
C18 C19 1.384(8) . ?
C18 C21 1.480(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(7) . ?
C20 C27 1.478(8) . ?
C21 C22 1.405(8) . ?
C21 C26 1.390(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.370(9) . ?
C24 C25 1.388(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.385(8) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.378(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(8) . ?
C33 C34 1.396(7) . ?
C33 C36 1.494(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(7) . ?
C35 C42 1.495(7) . ?
C36 C37 1.386(8) . ?
C36 C41 1.409(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.393(8) . ?
C39 C40 1.363(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(8) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.398(8) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.395(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.389(7) . ?
C48 C49 1.397(7) . ?
C48 C51 1.485(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(7) . ?
C50 C57 1.484(7) . ?
C51 C52 1.416(7) . ?
C51 C56 1.390(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.374(8) . ?
C53 H53 0.9500 . ?
C53 C54 1.387(8) . ?
C54 C55 1.397(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.381(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.377(7) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.394(7) . ?
C60 H60 0.9500 . ?
S5 O16 1.423(13) . ?
S5 O17 1.414(14) . ?
S5 O18 1.430(17) . ?
S5 C65 1.81(2) . ?
F13 C65 1.38(3) . ?
F14 C65 1.36(3) . ?
F15 C65 1.30(3) . ?
S4 O22 1.436(7) . ?
S4 O23 1.420(6) . ?
S4 O24 1.436(4) . ?
S4 C64 1.832(7) . ?
F10 C64 1.296(9) . ?
F11 C64 1.334(10) . ?
F12 C64 1.322(8) . ?
S6 O19 1.419(9) . ?
S6 O20 1.440(11) . ?
S6 O21 1.448(7) . ?
S6 C66 1.878(17) . ?
F16 C66 1.313(18) . ?
F17 C66 1.366(19) . ?
F18 C66 1.30(2) . ?
O25 C1AA 1.362(12) . ?
O25 C68 1.430(11) . ?
O26 C1AA 1.264(11) . ?
C1AA C67 1.398(13) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.556(16) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
O29 C75 1.25(2) . ?
O29 C76 1.339(14) . ?
O30 C76 1.182(10) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C74 C75 1.70(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.446(13) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
O31 C79 1.445(8) . ?
O31 C80 1.340(8) . ?
O32 C80 1.210(7) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C79 1.488(11) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.487(10) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
O27 C70 1.242(15) . ?
O28 C70 1.232(15) . ?
O28 C73 1.459(15) . ?
C70 C71 1.451(19) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C73 1.457(18) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?

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
N3 Ag1 N7 179.13(19) . . ?
N5 Ag2 O9 88.58(15) . . ?
N5 Ag2 N6 71.41(16) . . ?
N6 Ag2 O9 131.95(15) . . ?
N11 Ag2 O9 114.57(15) . . ?
N11 Ag2 N5 137.7(2) . . ?
N11 Ag2 N6 109.11(17) . . ?
N9 Ag3 N10 71.03(15) . . ?
N9 Ag3 N14 140.48(15) . . ?
N10 Ag3 N14 85.30(15) . . ?
N13 Ag3 N9 145.39(15) . . ?
N13 Ag3 N10 138.19(15) . . ?
N13 Ag3 N14 71.36(15) . . ?
N1 Ag4 O12 131.79(16) 2_767 . ?
N1 Ag4 N2 71.77(16) 2_767 2_767 ?
N2 Ag4 O12 89.90(16) 2_767 . ?
N15 Ag4 O12 100.95(15) . . ?
N15 Ag4 N1 121.12(16) . 2_767 ?
N15 Ag4 N2 142.05(18) . 2_767 ?
O9 S1 C61 102.5(3) . . ?
O10 S1 O9 115.1(3) . . ?
O10 S1 O11 115.3(2) . . ?
O10 S1 C61 103.8(3) . . ?
O11 S1 O9 114.8(3) . . ?
O11 S1 C61 102.7(3) . . ?
O12 S2 O14 111.2(4) . . ?
O12 S2 C63 105.5(4) . . ?
O13 S2 O12 116.8(8) . . ?
O13 S2 O14 108.8(8) . . ?
O13 S2 C63 103.5(6) . . ?
O14 S2 C63 110.7(4) . . ?
O12 S3 C62 94.3(6) . . ?
O14 S3 O12 127.3(6) . . ?
O14 S3 O15 108.5(7) . . ?
O14 S3 C62 103.4(8) . . ?
O15 S3 O12 114.8(6) . . ?
O15 S3 C62 103.6(9) . . ?
S1 O9 Ag2 125.9(3) . . ?
S2 O12 Ag4 122.0(3) . . ?
S3 O12 Ag4 142.5(3) . . ?
C1 N1 Ag4 123.6(3) . 2_767 ?
C1 N1 C5 117.1(5) . . ?
C5 N1 Ag4 117.0(4) . 2_767 ?
C13 N2 Ag4 114.7(4) . 2_767 ?
C14 N2 Ag4 125.7(4) . 2_767 ?
C14 N2 C13 118.1(5) . . ?
C12 N3 Ag1 121.0(3) . . ?
C15 N3 Ag1 121.5(4) . . ?
C15 N3 C12 117.4(5) . . ?
O1 N4 C9 117.8(6) . . ?
O2 N4 O1 124.2(6) . . ?
O2 N4 C9 118.0(7) . . ?
C16 N5 Ag2 123.4(4) . . ?
C16 N5 C20 117.2(5) . . ?
C20 N5 Ag2 118.2(4) . . ?
C27 N6 Ag2 112.5(4) . . ?
C30 N6 Ag2 126.1(4) . . ?
C30 N6 C27 117.7(5) . . ?
C28 N7 Ag1 121.6(4) . . ?
C28 N7 C29 117.8(5) . . ?
C29 N7 Ag1 120.6(4) . . ?
O3 N8 C24 117.9(6) . . ?
O4 N8 O3 123.7(5) . . ?
O4 N8 C24 118.4(5) . . ?
C31 N9 Ag3 122.4(4) . . ?
C35 N9 Ag3 120.2(3) . . ?
C35 N9 C31 117.2(5) . . ?
C42 N10 Ag3 112.4(3) . . ?
C44 N10 Ag3 128.4(4) . . ?
C44 N10 C42 117.8(5) . . ?
C43 N11 Ag2 122.5(4) . . ?
C45 N11 Ag2 119.7(4) . . ?
C45 N11 C43 117.3(5) . . ?
O5 N12 O6 123.1(6) . . ?
O5 N12 C39 120.0(6) . . ?
O6 N12 C39 116.9(6) . . ?
C46 N13 Ag3 122.4(4) . . ?
C46 N13 C50 117.5(5) . . ?
C50 N13 Ag3 120.0(3) . . ?
C57 N14 Ag3 111.0(3) . . ?
C60 N14 Ag3 127.1(4) . . ?
C60 N14 C57 118.0(4) . . ?
C58 N15 Ag4 125.9(4) . . ?
C58 N15 C59 117.1(5) . . ?
C59 N15 Ag4 116.9(3) . . ?
O7 N16 O8 124.6(6) . . ?
O7 N16 C54 118.6(5) . . ?
O8 N16 C54 116.8(5) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(5) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.5(5) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 117.0(5) . . ?
C2 C3 C6 121.7(5) . . ?
C4 C3 C6 121.1(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 122.7(5) . . ?
N1 C5 C13 115.7(5) . . ?
C4 C5 C13 121.7(5) . . ?
C7 C6 C3 119.7(6) . . ?
C11 C6 C3 121.0(5) . . ?
C11 C6 C7 119.2(6) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(6) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 120.8 . . ?
C9 C8 C7 118.5(6) . . ?
C9 C8 H8 120.8 . . ?
C8 C9 N4 118.8(6) . . ?
C8 C9 C10 122.3(6) . . ?
C10 C9 N4 118.9(6) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.6(6) . . ?
C11 C10 H10 120.7 . . ?
C6 C11 H11 119.5 . . ?
C10 C11 C6 120.9(6) . . ?
C10 C11 H11 119.5 . . ?
N3 C12 H12 119.0 . . ?
N3 C12 C13 121.9(5) . . ?
C13 C12 H12 119.0 . . ?
N2 C13 C5 118.2(5) . . ?
N2 C13 C12 119.5(5) . . ?
C12 C13 C5 122.3(5) . . ?
N2 C14 H14 118.9 . . ?
N2 C14 C15 122.3(5) . . ?
C15 C14 H14 118.9 . . ?
N3 C15 C14 120.7(5) . . ?
N3 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
N5 C16 H16 118.2 . . ?
N5 C16 C17 123.7(5) . . ?
C17 C16 H16 118.2 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.5(5) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C21 121.7(5) . . ?
C19 C18 C17 117.3(5) . . ?
C19 C18 C21 120.9(5) . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.9(5) . . ?
C20 C19 H19 120.1 . . ?
N5 C20 C19 122.4(5) . . ?
N5 C20 C27 116.5(5) . . ?
C19 C20 C27 121.0(5) . . ?
C22 C21 C18 120.0(5) . . ?
C26 C21 C18 121.2(5) . . ?
C26 C21 C22 118.7(5) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(6) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.7 . . ?
C24 C23 C22 118.6(6) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 N8 119.8(6) . . ?
C23 C24 C25 122.8(6) . . ?
C25 C24 N8 117.4(6) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 C24 117.8(6) . . ?
C26 C25 H25 121.1 . . ?
C21 C26 H26 119.3 . . ?
C25 C26 C21 121.3(6) . . ?
C25 C26 H26 119.3 . . ?
N6 C27 C20 117.8(4) . . ?
N6 C27 C28 120.3(5) . . ?
C28 C27 C20 121.9(5) . . ?
N7 C28 C27 121.6(5) . . ?
N7 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
N7 C29 H29 120.0 . . ?
N7 C29 C30 120.1(5) . . ?
C30 C29 H29 120.0 . . ?
N6 C30 C29 122.4(5) . . ?
N6 C30 H30 118.8 . . ?
C29 C30 H30 118.8 . . ?
N9 C31 H31 118.3 . . ?
N9 C31 C32 123.3(5) . . ?
C32 C31 H31 118.3 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.2(5) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C34 117.9(5) . . ?
C32 C33 C36 122.0(4) . . ?
C34 C33 C36 120.1(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.9(5) . . ?
C35 C34 H34 120.0 . . ?
N9 C35 C34 122.4(5) . . ?
N9 C35 C42 116.1(5) . . ?
C34 C35 C42 121.5(5) . . ?
C37 C36 C33 121.2(5) . . ?
C37 C36 C41 119.3(5) . . ?
C41 C36 C33 119.5(5) . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.3(5) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 H38 121.3 . . ?
C37 C38 C39 117.4(6) . . ?
C39 C38 H38 121.3 . . ?
C38 C39 N12 117.6(6) . . ?
C40 C39 N12 119.5(5) . . ?
C40 C39 C38 122.9(5) . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.2(5) . . ?
C41 C40 H40 120.4 . . ?
C36 C41 H41 120.1 . . ?
C40 C41 C36 119.7(5) . . ?
C40 C41 H41 120.1 . . ?
N10 C42 C35 118.6(5) . . ?
N10 C42 C43 120.4(5) . . ?
C43 C42 C35 121.0(5) . . ?
N11 C43 C42 122.1(5) . . ?
N11 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
N10 C44 H44 119.1 . . ?
N10 C44 C45 121.7(5) . . ?
C45 C44 H44 119.1 . . ?
N11 C45 C44 120.6(5) . . ?
N11 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
N13 C46 H46 118.2 . . ?
N13 C46 C47 123.6(5) . . ?
C47 C46 H46 118.2 . . ?
C46 C47 H47 120.6 . . ?
C48 C47 C46 118.7(5) . . ?
C48 C47 H47 120.6 . . ?
C47 C48 C49 118.0(5) . . ?
C47 C48 C51 121.0(5) . . ?
C49 C48 C51 120.8(5) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0(5) . . ?
C50 C49 H49 120.0 . . ?
N13 C50 C49 122.0(5) . . ?
N13 C50 C57 116.6(5) . . ?
C49 C50 C57 121.3(5) . . ?
C52 C51 C48 119.8(5) . . ?
C56 C51 C48 121.5(5) . . ?
C56 C51 C52 118.6(5) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(5) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 120.4 . . ?
C52 C53 C54 119.2(5) . . ?
C54 C53 H53 120.4 . . ?
C53 C54 N16 119.9(5) . . ?
C53 C54 C55 122.1(5) . . ?
C55 C54 N16 118.0(5) . . ?
C54 C55 H55 121.1 . . ?
C56 C55 C54 117.8(5) . . ?
C56 C55 H55 121.1 . . ?
C51 C56 H56 119.0 . . ?
C55 C56 C51 121.9(5) . . ?
C55 C56 H56 119.0 . . ?
N14 C57 C50 118.2(4) . . ?
N14 C57 C58 119.8(5) . . ?
C58 C57 C50 122.0(5) . . ?
N15 C58 C57 122.9(5) . . ?
N15 C58 H58 118.5 . . ?
C57 C58 H58 118.5 . . ?
N15 C59 H59 119.9 . . ?
N15 C59 C60 120.3(5) . . ?
C60 C59 H59 119.9 . . ?
N14 C60 C59 122.0(5) . . ?
N14 C60 H60 119.0 . . ?
C59 C60 H60 119.0 . . ?
F1 C61 S1 112.0(4) . . ?
F1 C61 F2 107.0(5) . . ?
F1 C61 F3 108.1(5) . . ?
F2 C61 S1 111.0(4) . . ?
F3 C61 S1 111.3(4) . . ?
F3 C61 F2 107.1(5) . . ?
F7 C62 S3 112.3(16) . . ?
F7 C62 F9 107.7(18) . . ?
F8 C62 S3 110.7(13) . . ?
F8 C62 F7 107.9(18) . . ?
F8 C62 F9 106.6(18) . . ?
F9 C62 S3 111.4(15) . . ?
F4 C63 S2 110.7(7) . . ?
F4 C63 F5 107.3(8) . . ?
F4 C63 F6 108.6(9) . . ?
F5 C63 S2 111.5(7) . . ?
F6 C63 S2 111.6(7) . . ?
F6 C63 F5 107.0(8) . . ?
O16 S5 O18 114.9(13) . . ?
O16 S5 C65 101.8(12) . . ?
O17 S5 O16 116.5(10) . . ?
O17 S5 O18 114.2(14) . . ?
O17 S5 C65 104.3(13) . . ?
O18 S5 C65 102.5(14) . . ?
F13 C65 S5 111.1(18) . . ?
F14 C65 S5 108.1(14) . . ?
F14 C65 F13 107(2) . . ?
F15 C65 S5 114(2) . . ?
F15 C65 F13 105.4(18) . . ?
F15 C65 F14 110(2) . . ?
O22 S4 O24 115.7(4) . . ?
O22 S4 C64 104.7(4) . . ?
O23 S4 O22 114.6(5) . . ?
O23 S4 O24 113.2(4) . . ?
O23 S4 C64 103.1(4) . . ?
O24 S4 C64 103.5(3) . . ?
F10 C64 S4 112.5(6) . . ?
F10 C64 F11 107.6(7) . . ?
F10 C64 F12 110.1(7) . . ?
F11 C64 S4 109.2(6) . . ?
F12 C64 S4 110.7(6) . . ?
F12 C64 F11 106.6(7) . . ?
O19 S6 O20 116.8(7) . . ?
O19 S6 O21 115.5(5) . . ?
O19 S6 C66 103.0(8) . . ?
O20 S6 O21 113.6(6) . . ?
O20 S6 C66 104.9(7) . . ?
O21 S6 C66 100.1(7) . . ?
F16 C66 S6 110.6(10) . . ?
F16 C66 F17 108.5(13) . . ?
F17 C66 S6 106.2(14) . . ?
F18 C66 S6 110.9(11) . . ?
F18 C66 F16 111.0(17) . . ?
F18 C66 F17 109.5(13) . . ?
C1AA O25 C68 125.4(9) . . ?
O25 C1AA C67 116.6(9) . . ?
O26 C1AA O25 119.5(10) . . ?
O26 C1AA C67 123.8(10) . . ?
C1AA C67 H67A 109.5 . . ?
C1AA C67 H67B 109.5 . . ?
C1AA C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O25 C68 H68A 109.5 . . ?
O25 C68 H68B 109.5 . . ?
O25 C68 C69 110.7(10) . . ?
H68A C68 H68B 108.1 . . ?
C69 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C75 O29 C76 117.9(14) . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C75 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C75 C74 H74C 109.5 . . ?
O29 C75 C74 114.4(18) . . ?
O29 C75 H75A 108.7 . . ?
O29 C75 H75B 108.7 . . ?
C74 C75 H75A 108.7 . . ?
C74 C75 H75B 108.7 . . ?
H75A C75 H75B 107.6 . . ?
O29 C76 C77 105.9(9) . . ?
O30 C76 O29 125.0(10) . . ?
O30 C76 C77 129.1(9) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C80 O31 C79 115.8(5) . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C79 C78 H78A 109.5 . . ?
C79 C78 H78B 109.5 . . ?
C79 C78 H78C 109.5 . . ?
O31 C79 C78 107.7(6) . . ?
O31 C79 H79A 110.2 . . ?
O31 C79 H79B 110.2 . . ?
C78 C79 H79A 110.2 . . ?
C78 C79 H79B 110.2 . . ?
H79A C79 H79B 108.5 . . ?
O31 C80 C81 111.5(6) . . ?
O32 C80 O31 124.0(6) . . ?
O32 C80 C81 124.5(7) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C70 O28 C73 119.7(11) . . ?
O27 C70 C71 119.8(13) . . ?
O28 C70 O27 122.5(12) . . ?
O28 C70 C71 117.7(13) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
O28 C73 H73A 108.4 . . ?
O28 C73 H73B 108.4 . . ?
C72 C73 O28 115.7(11) . . ?
C72 C73 H73A 108.4 . . ?
C72 C73 H73B 108.4 . . ?
H73A C73 H73B 107.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# 
_vrf_PLAT973_EtOAc4              
;
PROBLEM: Check Calcd Positive Resid. Density on       Ag3       2.39 eA-3  
RESPONSE: Absorption Artefact 
;
####################################################################### 
# 
# 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_thf4
_database_code_depnum_ccdc_archive 'CCDC 1872468'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;
_audit_creation_date             2018-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C61.82 H40 Ag4 F6 N16 O14 S2, 2(C F3 O3 S), 3.25(C4 H8 O)'
_chemical_formula_sum            'C76.82 H66 Ag4 F12 N16 O23.25 S4'
_chemical_formula_weight         2372.95
_chemical_melting_point          ?
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'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6763(9)
_cell_length_b                   15.3591(11)
_cell_length_c                   25.2633(18)
_cell_angle_alpha                104.2650(10)
_cell_angle_beta                 94.1030(10)
_cell_angle_gamma                90.1400(10)
_cell_volume                     4753.8(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.708
_exptl_absorpt_coefficient_mu    1.000
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6086
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0602 before and 0.0406 after correction. The Ratio of minimum to maximum transmission is 0.8161. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2370
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            61346
_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         28.396
_diffrn_reflns_theta_min         1.415
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16190
_reflns_number_total             23747
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX 3 (Bruker, 2016) '
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.570
_refine_diff_density_min         -2.042
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1492
_refine_ls_number_reflns         23747
_refine_ls_number_restraints     756
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0784
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1249P)²+26.5528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2160
_refine_ls_wR_factor_ref         0.2499
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O8-N12 \\sim O6-N13
 with sigma of 0.02
 C46-C45 \\sim C41-C40
 with sigma of 0.02
 C45-C44 \\sim C40-C39
 with sigma of 0.02
 C44-C38 \\sim C39-C43
 with sigma of 0.02
 C44-N12 \\sim C39-N13
 with sigma of 0.02
 C37-C38 \\sim C42-C43
 with sigma of 0.02
 O7-N12 \\sim O5-N13
 with sigma of 0.02
 C33-C46 \\sim C33-C41
 with sigma of 0.04
 C33-C37 \\sim C33-C42
 with sigma of 0.04
 O8-C44 \\sim O6-C39
 with sigma of 0.04
 O8-O7 \\sim O6-O5
 with sigma of 0.04
 C46-C44 \\sim C41-C39
 with sigma of 0.04
 C46-C37 \\sim C41-C42
 with sigma of 0.04
 C45-C38 \\sim C40-C43
 with sigma of 0.04
 C45-N12 \\sim C40-N13
 with sigma of 0.04
 C44-C37 \\sim C39-C42
 with sigma of 0.04
 C44-O7 \\sim C39-O5
 with sigma of 0.04
 C38-N12 \\sim C43-N13
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O32 \\sim C81 \\sim C82 \\sim C83 \\sim C84: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
O31 \\sim C77 \\sim C78 \\sim C79 \\sim C80: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C36 \\sim C37 \\sim C38 \\sim C44 \\sim C45 \\sim C46: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
O5 \\sim O6 \\sim O7 \\sim O8 \\sim N12 \\sim N13 \\sim C36 \\sim C37 \\sim C38
\\sim C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim
C46: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
C16 \\sim H16 \\sim C17 \\sim H17 \\sim S5 \\sim F13 \\sim F15 \\sim O28 \\sim
O29 \\sim O30 \\sim C71 \\sim S6 \\sim F16 \\sim F17 \\sim O25 \\sim O26 \\sim
O27 \\sim C72 \\sim F14 \\sim F18: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C80) \\sim Ueq, Uanis(O31) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C79)
\\sim Ueq, Uanis(C78) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(F14) = Uanis(F16)
Uanis(S2) = Uanis(S3)
Uanis(O19) = Uanis(O22) = Uanis(O20) = Uanis(O24) = Uanis(O21) = Uanis(O23)
Uanis(F19) = Uanis(F1A) = Uanis(F6) = Uanis(F5) = Uanis(F4) = Uanis(F1B)
Uanis(C69) = Uanis(C70)
4. Rigid body (RIGU) restrains
 S6, F16, F17, F18, O25, O26, O27, C72
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 S5, F13, F14, F15, O28, O29, O30, C71
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.002
 O34, C89, C90, C91, C92
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(O31)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(C79)=
 Sof(H79A)=Sof(H79B)=Sof(C80)=Sof(H80A)=Sof(H80B)=0.75*(1-FVAR(2))
 Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(O32)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(C82)=
 Sof(H82A)=Sof(H82B)=Sof(C83)=Sof(H83A)=Sof(H83B)=0.75*FVAR(2)
 Sof(O5)=Sof(O6)=Sof(N13)=Sof(C39)=Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41)=
 Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=1-FVAR(2)
 Sof(O7)=Sof(O8)=Sof(N12)=Sof(C36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=
 Sof(C44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=FVAR(2)
 Sof(S3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(O22)=Sof(O23)=Sof(O24)=Sof(C70)=1-FVAR(3)
 Sof(S2)=Sof(F1B)=Sof(F1A)=Sof(F19)=Sof(O19)=Sof(O20)=Sof(O21)=Sof(C69)=FVAR(3)
 Fixed Sof: F7(0.5) F8(0.5) F9(0.5) F10(0.5) F11(0.5) F12(0.5) O15(0.5)
 O16(0.5) O17(0.5) O18(0.5) C67(0.5) C68(0.5) S5(0.4) F13(0.4) F14(0.4)
 F15(0.4) O28(0.4) O29(0.4) O30(0.4) C71(0.4) S6(0.6) F16(0.6) F17(0.6)
 F18(0.6) O25(0.6) O26(0.6) O27(0.6) C72(0.6) C93(0.5) H93A(0.5) H93B(0.5)
 C94(0.5) H94A(0.5) H94B(0.5) C95(0.5) H95A(0.5) H95B(0.5) C96(0.5) H96A(0.5)
 H96B(0.5) C97(0.5) H97A(0.5) H97B(0.5) C98(0.5) H98A(0.5) H98B(0.5) C99(0.5)
 H99A(0.5) H99B(0.5) C100(0.5) H10A(0.5) H10B(0.5) O36(0.5) C73(0.5) H73A(0.5)
 H73B(0.5) C74(0.5) H74A(0.5) H74B(0.5) C75(0.5) H75A(0.5) H75B(0.5) C76(0.5)
 H76A(0.5) H76B(0.5) O34(0.5) C89(0.5) H89A(0.5) H89B(0.5) C90(0.5) H90A(0.5)
 H90B(0.5) C91(0.5) H91A(0.5) H91B(0.5) C92(0.5) H92A(0.5) H92B(0.5) O33(0.5)
 C85(0.5) H85A(0.5) H85B(0.5) C86(0.5) H86A(0.5) H86B(0.5) C87(0.5) H87A(0.5)
 H87B(0.5) C88(0.5) H88A(0.5) H88B(0.5)
6.a Free rotating group:
 S3(F4,F5,F6,O22,O23,O24,C70), S5(F13,F14,F15,O28,O29,O30,C71), S2(F1B,F1A,F19,
 O19,O20,O21,C69), S6(F16,F17,F18,O25,O26,O27,C72), C84(O32,C81,C82,C83),
 O31(C77,C78,C79,C80)
6.b Secondary CH2 refined with riding coordinates:
 C93(H93A,H93B), C94(H94A,H94B), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,
 H97B), C98(H98A,H98B), C99(H99A,H99B), C100(H10A,H10B), C73(H73A,H73B),
 C74(H74A,H74B), C75(H75A,H75B), C76(H76A,H76B), C89(H89A,H89B), C90(H90A,H90B),
  C91(H91A,H91B), C92(H92A,H92B), C84(H84A,H84B), C81(H81A,H81B), C82(H82A,
 H82B), C83(H83A,H83B), C85(H85A,H85B), C86(H86A,H86B), C87(H87A,H87B),
 C88(H88A,H88B), C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C32(H32), C34(H34), C35(H35),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46),
  C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), C54(H54), C57(H57),
 C58(H58), C60(H60), C61(H61), C63(H63), C64(H64), C65(H65)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.87642(5) 0.46616(3) 1.02270(2) 0.04954(17) Uani 1 1 d . . . . .
Ag2 Ag 0.65007(6) 0.33304(4) 0.74267(2) 0.0603(2) Uani 1 1 d . . . . .
Ag3 Ag 0.25225(4) 0.06943(3) 0.53886(2) 0.03355(13) Uani 1 1 d . . . . .
Ag4 Ag -0.11069(6) 0.39379(4) 0.69651(2) 0.0603(2) Uani 1 1 d . . . . .
S1 S 1.08444(18) 0.29901(11) 1.00691(7) 0.0503(5) Uani 1 1 d . . . . .
S4 S -0.31337(15) 0.34690(12) 0.58311(7) 0.0436(4) Uani 1 1 d . . . . .
F1 F 1.0661(5) 0.1244(3) 0.9822(3) 0.0825(17) Uani 1 1 d . . . . .
F2 F 1.2118(5) 0.1713(4) 0.9629(2) 0.0811(17) Uani 1 1 d . . . . .
F3 F 1.0722(6) 0.1801(4) 0.9127(2) 0.100(2) Uani 1 1 d . . . . .
F7 F -0.183(2) 0.4531(15) 0.5595(6) 0.142(9) Uani 0.5 1 d . . P A 1
F8 F -0.309(5) 0.505(2) 0.5667(15) 0.20(3) Uani 0.5 1 d . . P B 2
F9 F -0.333(3) 0.5147(19) 0.5772(14) 0.124(13) Uani 0.5 1 d . . P A 1
F10 F -0.450(2) 0.4683(16) 0.5908(7) 0.154(10) Uani 0.5 1 d . . P B 2
F11 F -0.4040(15) 0.4185(13) 0.5092(6) 0.109(6) Uani 0.5 1 d . . P B 2
F12 F -0.312(2) 0.4105(11) 0.4986(6) 0.138(9) Uani 0.5 1 d . . P A 1
O1 O 1.1893(6) -0.1283(4) 1.0783(3) 0.0734(19) Uani 1 1 d . . . . .
O2 O 1.3377(5) -0.1142(4) 1.1267(3) 0.0563(14) Uani 1 1 d . . . . .
O3 O 0.5577(7) 1.0651(4) 0.9719(3) 0.074(2) Uani 1 1 d . . . . .
O4 O 0.4174(7) 1.0546(5) 0.9199(4) 0.102(3) Uani 1 1 d . . . . .
O5 O 1.020(2) -0.232(2) 0.6613(15) 0.062(4) Uani 0.185(9) 1 d D U P C 2
O6 O 0.993(3) -0.339(2) 0.5870(16) 0.069(3) Uani 0.185(9) 1 d D U P C 2
O7 O 1.0159(6) -0.2676(7) 0.6297(5) 0.070(2) Uani 0.815(9) 1 d D U P C 1
O8 O 0.9969(7) -0.3376(6) 0.5444(4) 0.077(2) Uani 0.815(9) 1 d D U P C 1
O9 O -0.5116(5) 0.2288(5) 0.3215(3) 0.0644(16) Uani 1 1 d . . . . .
O10 O -0.5244(5) 0.0873(5) 0.2861(3) 0.0680(17) Uani 1 1 d . . . . .
O11 O 0.9724(5) 0.3035(4) 1.0044(3) 0.079(2) Uani 1 1 d . . . . .
O12 O -0.2804(4) 0.3836(4) 0.6407(2) 0.0497(12) Uani 1 1 d . . . . .
O13 O 1.1371(7) 0.3583(4) 0.9802(3) 0.085(2) Uani 1 1 d . . . . .
O14 O 1.1356(4) 0.2985(3) 1.05953(18) 0.0458(12) Uani 1 1 d . . . . .
O15 O -0.2235(15) 0.3286(17) 0.5498(6) 0.109(8) Uani 0.5 1 d . . P D 2
O16 O -0.2589(9) 0.2714(7) 0.5553(5) 0.045(3) Uani 0.5 1 d . . P D 1
O17 O -0.3882(19) 0.2833(13) 0.5688(6) 0.108(8) Uani 0.5 1 d . . P D 2
O18 O -0.4287(10) 0.3341(10) 0.5735(5) 0.060(4) Uani 0.5 1 d . . P D 1
N1 N 1.1114(4) 0.4535(4) 1.2711(2) 0.0359(11) Uani 1 1 d . . . . .
N2 N 1.0594(4) 0.5695(3) 1.20788(19) 0.0305(10) Uani 1 1 d . . . . .
N3 N 0.9521(5) 0.5090(3) 1.1056(2) 0.0365(12) Uani 1 1 d . . . . .
N4 N 1.2537(6) -0.0841(4) 1.1145(3) 0.0518(16) Uani 1 1 d . . . . .
N5 N 0.6556(5) 0.4892(4) 0.7756(2) 0.0367(12) Uani 1 1 d . . . . .
N6 N 0.7046(4) 0.3670(3) 0.8348(2) 0.0331(11) Uani 1 1 d . . . . .
N7 N 0.8025(4) 0.4230(3) 0.9395(2) 0.0337(11) Uani 1 1 d . . . . .
N8 N 0.4982(8) 1.0236(5) 0.9345(4) 0.074(2) Uani 1 1 d . . . . .
N9 N 0.3988(4) -0.0074(3) 0.54782(18) 0.0270(9) Uani 1 1 d . . . . .
N10 N 0.3891(5) 0.1726(4) 0.5946(3) 0.0476(15) Uani 1 1 d . . . . .
N11 N 0.5310(5) 0.2576(4) 0.6803(2) 0.0470(14) Uani 1 1 d . . . . .
N12 N 0.9653(7) -0.2889(7) 0.5854(5) 0.0600(16) Uani 0.815(9) 1 d D U P C 1
N13 N 0.966(2) -0.272(2) 0.6200(17) 0.058(2) Uani 0.185(9) 1 d D U P C 2
N14 N 0.0976(4) 0.0778(3) 0.49213(19) 0.0268(9) Uani 1 1 d . . . . .
N15 N 0.1322(5) 0.1614(4) 0.6009(2) 0.0430(13) Uani 1 1 d . . . . .
N16 N 0.0007(5) 0.2931(4) 0.6525(2) 0.0443(14) Uani 1 1 d . . . . .
N17 N -0.4783(5) 0.1532(5) 0.3150(3) 0.0504(16) Uani 1 1 d . . . . .
C1 C 1.1528(6) 0.3983(5) 1.3005(3) 0.0438(16) Uani 1 1 d . . . . .
H1 H 1.168095 0.421635 1.338811 0.053 Uiso 1 1 calc R . . . .
C2 C 1.1742(6) 0.3096(5) 1.2780(3) 0.0437(16) Uani 1 1 d . . . . .
H2 H 1.203851 0.273313 1.300509 0.052 Uiso 1 1 calc R . . . .
C3 C 1.1522(5) 0.2729(4) 1.2219(2) 0.0334(12) Uani 1 1 d . . . . .
C4 C 1.1073(5) 0.3302(4) 1.1912(2) 0.0289(11) Uani 1 1 d . . . . .
H4 H 1.089844 0.308213 1.153055 0.035 Uiso 1 1 calc R . . . .
C5 C 1.0886(5) 0.4186(4) 1.2168(2) 0.0286(11) Uani 1 1 d . . . . .
C6 C 1.1764(5) 0.1798(4) 1.1949(3) 0.0348(13) Uani 1 1 d . . . . .
C7 C 1.2614(5) 0.1365(4) 1.2159(3) 0.0404(15) Uani 1 1 d . . . . .
H7 H 1.301553 0.166906 1.248433 0.048 Uiso 1 1 calc R . . . .
C8 C 1.2867(6) 0.0503(4) 1.1895(3) 0.0451(16) Uani 1 1 d . . . . .
H8 H 1.344979 0.021243 1.202977 0.054 Uiso 1 1 calc R . . . .
C9 C 1.2254(6) 0.0068(4) 1.1428(3) 0.0430(15) Uani 1 1 d . . . . .
C10 C 1.1399(6) 0.0466(4) 1.1211(3) 0.0451(16) Uani 1 1 d . . . . .
H10 H 1.099730 0.015187 1.088845 0.054 Uiso 1 1 calc R . . . .
C11 C 1.1145(5) 0.1338(4) 1.1479(3) 0.0417(15) Uani 1 1 d . . . . .
H11 H 1.055464 0.162150 1.134479 0.050 Uiso 1 1 calc R . . . .
C12 C 1.0442(4) 0.4817(4) 1.1854(2) 0.0266(11) Uani 1 1 d . . . . .
C13 C 0.9899(5) 0.4514(4) 1.1337(2) 0.0317(12) Uani 1 1 d . . . . .
H13 H 0.979954 0.388718 1.118366 0.038 Uiso 1 1 calc R . . . .
C14 C 1.0192(6) 0.6270(4) 1.1801(2) 0.0379(14) Uani 1 1 d . . . . .
H14 H 1.026940 0.689840 1.195780 0.045 Uiso 1 1 calc R . . . .
C15 C 0.9667(6) 0.5966(4) 1.1289(2) 0.0396(15) Uani 1 1 d . . . . .
H15 H 0.940368 0.639032 1.109775 0.048 Uiso 1 1 calc R . . . .
C16 C 0.6157(6) 0.5452(5) 0.7471(3) 0.0494(13) Uani 1 1 d . U . . .
H16 H 0.604218 0.523630 0.708457 0.059 Uiso 1 1 calc R U . . .
C17 C 0.5902(6) 0.6328(5) 0.7705(3) 0.0473(13) Uani 1 1 d . U . . .
H17 H 0.562170 0.670142 0.748267 0.057 Uiso 1 1 calc R U . . .
C18 C 0.6059(5) 0.6660(5) 0.8268(3) 0.0374(13) Uani 1 1 d . . . . .
C19 C 0.6474(5) 0.6071(4) 0.8569(2) 0.0328(12) Uani 1 1 d . . . . .
H19 H 0.660227 0.626699 0.895580 0.039 Uiso 1 1 calc R . . . .
C20 C 0.6696(5) 0.5201(4) 0.8300(2) 0.0295(11) Uani 1 1 d . . . . .
C21 C 0.5795(6) 0.7593(5) 0.8550(3) 0.0428(15) Uani 1 1 d . . . . .
C22 C 0.4952(6) 0.8021(6) 0.8329(4) 0.0524(19) Uani 1 1 d . . . . .
H22 H 0.456246 0.771670 0.799975 0.063 Uiso 1 1 calc R . . . .
C23 C 0.4694(7) 0.8888(6) 0.8593(4) 0.061(2) Uani 1 1 d . . . . .
H23 H 0.412535 0.918130 0.844779 0.073 Uiso 1 1 calc R . . . .
C24 C 0.5269(7) 0.9317(5) 0.9065(4) 0.055(2) Uani 1 1 d . . . . .
C25 C 0.6125(7) 0.8923(5) 0.9293(3) 0.0512(18) Uani 1 1 d . . . . .
H25 H 0.651891 0.924091 0.961723 0.061 Uiso 1 1 calc R . . . .
C26 C 0.6379(6) 0.8051(5) 0.9028(3) 0.0434(15) Uani 1 1 d . . . . .
H26 H 0.695412 0.776475 0.917373 0.052 Uiso 1 1 calc R . . . .
C27 C 0.7126(4) 0.4538(4) 0.8600(2) 0.0269(11) Uani 1 1 d . . . . .
C28 C 0.7627(5) 0.4831(4) 0.9129(2) 0.0308(12) Uani 1 1 d . . . . .
H28 H 0.768467 0.545470 0.930085 0.037 Uiso 1 1 calc R . . . .
C29 C 0.7436(6) 0.3082(4) 0.8618(2) 0.0364(14) Uani 1 1 d . . . . .
H29 H 0.737848 0.245867 0.844541 0.044 Uiso 1 1 calc R . . . .
C30 C 0.7923(6) 0.3352(4) 0.9142(3) 0.0373(14) Uani 1 1 d . . . . .
H30 H 0.818553 0.291515 0.932307 0.045 Uiso 1 1 calc R . . . .
C31 C 0.4817(5) 0.0324(4) 0.5824(2) 0.0289(11) Uani 1 1 d . . . . .
C32 C 0.5721(5) -0.0135(4) 0.5908(2) 0.0302(11) Uani 1 1 d . . . . .
H32 H 0.629938 0.016871 0.614101 0.036 Uiso 1 1 calc R . . . .
C33 C 0.5789(5) -0.1051(4) 0.5648(3) 0.0339(13) Uani 1 1 d D . . . .
C34 C 0.4940(5) -0.1450(4) 0.5294(3) 0.0380(14) Uani 1 1 d . . . . .
H34 H 0.496326 -0.206404 0.510252 0.046 Uiso 1 1 calc R . . . .
C35 C 0.4062(5) -0.0952(4) 0.5220(2) 0.0321(12) Uani 1 1 d . . . . .
H35 H 0.348642 -0.123823 0.497764 0.038 Uiso 1 1 calc R . . . .
C36 C 0.6755(6) -0.1551(6) 0.5732(4) 0.0401(14) Uani 0.815(9) 1 d . U P . .
C37 C 0.7419(9) -0.1324(8) 0.6201(5) 0.0449(15) Uani 0.815(9) 1 d D U P C 1
H37 H 0.722628 -0.085931 0.650019 0.054 Uiso 0.815(9) 1 calc R . P C 1
C38 C 0.8363(7) -0.1759(7) 0.6244(5) 0.0490(14) Uani 0.815(9) 1 d D U P C 1
H38 H 0.883138 -0.158464 0.656404 0.059 Uiso 0.815(9) 1 calc R . P C 1
C39 C 0.866(2) -0.227(3) 0.6066(17) 0.0527(16) Uani 0.185(9) 1 d D U P C 2
C40 C 0.812(3) -0.266(3) 0.5584(16) 0.0505(17) Uani 0.185(9) 1 d D U P C 2
H40 H 0.838034 -0.318264 0.534640 0.061 Uiso 0.185(9) 1 calc R . P C 2
C41 C 0.717(3) -0.228(3) 0.5438(17) 0.048(2) Uani 0.185(9) 1 d D U P C 2
H41 H 0.679647 -0.256839 0.510053 0.058 Uiso 0.185(9) 1 calc R . P C 2
C42 C 0.739(4) -0.116(4) 0.6286(19) 0.0453(19) Uani 0.185(9) 1 d D U P C 2
H42 H 0.715302 -0.062597 0.652206 0.054 Uiso 0.185(9) 1 calc R . P C 2
C43 C 0.830(3) -0.156(3) 0.6450(16) 0.0487(18) Uani 0.185(9) 1 d D U P C 2
H43 H 0.865313 -0.135492 0.680386 0.058 Uiso 0.185(9) 1 calc R . P C 2
C44 C 0.8606(7) -0.2451(7) 0.5813(5) 0.0524(14) Uani 0.815(9) 1 d D U P C 1
C45 C 0.7985(8) -0.2716(7) 0.5338(5) 0.0524(15) Uani 0.815(9) 1 d D U P C 1
H45 H 0.819371 -0.318804 0.504700 0.063 Uiso 0.815(9) 1 calc R . P C 1
C46 C 0.7025(8) -0.2275(7) 0.5287(5) 0.0495(16) Uani 0.815(9) 1 d D U P C 1
H46 H 0.656449 -0.245325 0.496374 0.059 Uiso 0.815(9) 1 calc R . P C 1
C47 C 0.5406(5) 0.1723(4) 0.6543(2) 0.0387(14) Uani 1 1 d . . . . .
H47 H 0.597693 0.139630 0.665764 0.046 Uiso 1 1 calc R . . . .
C48 C 0.4702(5) 0.1284(4) 0.6106(2) 0.0334(12) Uani 1 1 d . . . . .
C49 C 0.4512(7) 0.3010(5) 0.6638(4) 0.059(2) Uani 1 1 d . . . . .
H49 H 0.442090 0.362445 0.681303 0.071 Uiso 1 1 calc R . . . .
C50 C 0.3800(6) 0.2577(5) 0.6209(4) 0.058(2) Uani 1 1 d . . . . .
H50 H 0.322385 0.290593 0.610187 0.070 Uiso 1 1 calc R . . . .
C51 C 0.0768(5) 0.0318(4) 0.4395(2) 0.0291(11) Uani 1 1 d . . . . .
H51 H 0.127804 -0.009383 0.423012 0.035 Uiso 1 1 calc R . . . .
C52 C -0.0136(4) 0.0413(4) 0.4087(2) 0.0314(12) Uani 1 1 d . . . . .
H52 H -0.024767 0.006696 0.371906 0.038 Uiso 1 1 calc R . . . .
C53 C -0.0891(4) 0.1021(4) 0.4316(2) 0.0269(11) Uani 1 1 d . . . . .
C54 C -0.0692(4) 0.1480(4) 0.4862(2) 0.0281(11) Uani 1 1 d . . . . .
H54 H -0.119599 0.188973 0.503663 0.034 Uiso 1 1 calc R . . . .
C55 C 0.0234(4) 0.1345(4) 0.5154(2) 0.0261(10) Uani 1 1 d . . . . .
C56 C -0.1888(5) 0.1162(4) 0.4001(2) 0.0305(12) Uani 1 1 d . . . . .
C57 C -0.2367(5) 0.0451(5) 0.3599(2) 0.0349(13) Uani 1 1 d . . . . .
H57 H -0.203950 -0.011770 0.351735 0.042 Uiso 1 1 calc R . . . .
C58 C -0.3314(5) 0.0567(5) 0.3320(2) 0.0385(14) Uani 1 1 d . . . . .
H58 H -0.364477 0.008252 0.304934 0.046 Uiso 1 1 calc R . . . .
C59 C -0.3768(5) 0.1405(5) 0.3442(3) 0.0395(15) Uani 1 1 d . . . . .
C60 C -0.3304(5) 0.2133(5) 0.3833(3) 0.0386(14) Uani 1 1 d . . . . .
H60 H -0.362475 0.270439 0.390274 0.046 Uiso 1 1 calc R . . . .
C61 C -0.2363(5) 0.2005(4) 0.4118(2) 0.0331(12) Uani 1 1 d . . . . .
H61 H -0.204142 0.248847 0.439191 0.040 Uiso 1 1 calc R . . . .
C62 C 0.0465(4) 0.1832(4) 0.5737(2) 0.0291(11) Uani 1 1 d . . . . .
C63 C -0.0198(6) 0.2489(5) 0.6003(3) 0.0444(17) Uani 1 1 d . . . . .
H63 H -0.081637 0.262716 0.580677 0.053 Uiso 1 1 calc R . . . .
C64 C 0.0871(6) 0.2716(5) 0.6792(3) 0.0429(16) Uani 1 1 d . . . . .
H64 H 0.103949 0.302486 0.716345 0.052 Uiso 1 1 calc R . . . .
C65 C 0.1529(5) 0.2047(6) 0.6537(3) 0.0504(19) Uani 1 1 d . . . . .
H65 H 0.213225 0.189299 0.673767 0.060 Uiso 1 1 calc R . . . .
C66 C 1.1092(8) 0.1880(5) 0.9639(3) 0.058(2) Uani 1 1 d . . . . .
C67 C -0.372(2) 0.4421(17) 0.5618(8) 0.073(6) Uani 0.5 1 d . . P B 2
C68 C -0.288(3) 0.4344(18) 0.5535(8) 0.091(8) Uani 0.5 1 d . . P A 1
S3 S 0.8631(13) 0.1437(10) 0.6985(6) 0.0427(5) Uani 0.103(3) 1 d . . P E -2
F4 F 1.042(2) 0.084(2) 0.6545(13) 0.0771(10) Uani 0.103(3) 1 d G . P E -2
F5 F 1.0646(15) 0.192(2) 0.7270(15) 0.0771(10) Uani 0.103(3) 1 d G . P E -2
F6 F 1.026(2) 0.059(2) 0.7338(14) 0.0771(10) Uani 0.103(3) 1 d G . P E -2
O22 O 0.842(2) 0.1795(19) 0.7551(7) 0.0620(10) Uani 0.103(3) 1 d G . P E -2
O23 O 0.860(2) 0.2077(16) 0.6650(11) 0.0620(10) Uani 0.103(3) 1 d G . P E -2
O24 O 0.8159(18) 0.0564(12) 0.6727(12) 0.0620(10) Uani 0.103(3) 1 d G . P E -2
C70 C 1.0057(13) 0.1186(15) 0.7037(10) 0.0482(19) Uani 0.103(3) 1 d G . P E -2
S5 S 0.3173(6) 0.4277(5) 0.7846(3) 0.1022(15) Uani 0.4 1 d . U P F 2
F13 F 0.3519(11) 0.5805(7) 0.7564(5) 0.121(3) Uani 0.4 1 d G U P F 2
F14 F 0.3349(11) 0.5976(6) 0.8425(5) 0.119(2) Uani 0.4 1 d G U P F 2
F15 F 0.1978(9) 0.5699(7) 0.7852(6) 0.116(3) Uani 0.4 1 d G U P F 2
O28 O 0.2747(10) 0.3904(6) 0.7291(3) 0.106(3) Uani 0.4 1 d G U P F 2
O29 O 0.2554(10) 0.4098(7) 0.8269(4) 0.112(2) Uani 0.4 1 d G U P F 2
O30 O 0.4305(6) 0.4218(7) 0.7942(5) 0.107(3) Uani 0.4 1 d G U P F 2
C71 C 0.2996(7) 0.5497(5) 0.7926(4) 0.1052(17) Uani 0.4 1 d G U P F 2
S2 S 0.80898(15) 0.14131(10) 0.71451(7) 0.0427(5) Uani 0.897(3) 1 d . . P E -1
F1B F 0.9166(3) 0.1275(3) 0.80620(10) 0.0771(10) Uani 0.897(3) 1 d G . P E -1
F1A F 1.01404(14) 0.1251(3) 0.73958(17) 0.0771(10) Uani 0.897(3) 1 d G . P E -1
F19 F 0.9197(3) 0.00872(17) 0.74005(17) 0.0771(10) Uani 0.897(3) 1 d G . P E -1
O19 O 0.8249(2) 0.23750(10) 0.73313(13) 0.0620(10) Uani 0.897(3) 1 d G . P E -1
O20 O 0.71774(15) 0.1052(2) 0.73370(13) 0.0620(10) Uani 0.897(3) 1 d G . P E -1
O21 O 0.8285(3) 0.1025(2) 0.65796(7) 0.0620(10) Uani 0.897(3) 1 d G . P E -1
C69 C 0.92022(17) 0.09859(17) 0.75189(11) 0.0482(19) Uani 0.897(3) 1 d G . P E
-1
S6 S 0.2667(4) 0.4736(3) 0.76965(16) 0.0862(11) Uani 0.6 1 d . U P G -1
F16 F 0.3859(7) 0.5928(5) 0.8442(3) 0.119(2) Uani 0.6 1 d G U P G -1
F17 F 0.2981(7) 0.5017(7) 0.87767(16) 0.117(3) Uani 0.6 1 d G U P G -1
F18 F 0.4357(5) 0.4563(6) 0.8344(3) 0.108(2) Uani 0.6 1 d G U P G -1
O25 O 0.1816(5) 0.5368(5) 0.7788(3) 0.113(3) Uani 0.6 1 d G U P G -1
O26 O 0.2381(6) 0.3817(4) 0.7677(3) 0.115(3) Uani 0.6 1 d G U P G -1
O27 O 0.3380(6) 0.4852(6) 0.72957(19) 0.103(2) Uani 0.6 1 d G U P G -1
C72 C 0.3506(4) 0.5077(4) 0.83464(18) 0.1023(16) Uani 0.6 1 d G U P G -1
O35 O 0.3489(7) 0.1467(5) 0.7443(3) 0.083(2) Uani 1 1 d . . . . .
C93 C 0.443(3) 0.163(3) 0.7707(13) 0.101(12) Uani 0.5 1 d . . P H 2
H93A H 0.486161 0.196477 0.750945 0.121 Uiso 0.5 1 calc R . P H 2
H93B H 0.477612 0.104081 0.768577 0.121 Uiso 0.5 1 calc R . P H 2
C94 C 0.303(2) 0.155(2) 0.8303(8) 0.084(7) Uani 0.5 1 d . . P H 1
H94A H 0.262301 0.112968 0.845465 0.101 Uiso 0.5 1 calc R . P H 1
H94B H 0.303011 0.215832 0.855295 0.101 Uiso 0.5 1 calc R . P H 1
C95 C 0.4479(16) 0.2139(12) 0.8306(7) 0.067(5) Uani 0.5 1 d . . P H 2
H95A H 0.485109 0.179745 0.854462 0.080 Uiso 0.5 1 calc R . P H 2
H95B H 0.483075 0.273521 0.836354 0.080 Uiso 0.5 1 calc R . P H 2
C96 C 0.3316(18) 0.2227(16) 0.8405(8) 0.070(5) Uani 0.5 1 d . . P H 2
H96A H 0.312453 0.188385 0.866997 0.084 Uiso 0.5 1 calc R . P H 2
H96B H 0.313166 0.286456 0.854607 0.084 Uiso 0.5 1 calc R . P H 2
C97 C 0.278(3) 0.185(3) 0.7861(15) 0.122(18) Uani 0.5 1 d . . P H 2
H97A H 0.227341 0.137427 0.788890 0.146 Uiso 0.5 1 calc R . P H 2
H97B H 0.237394 0.232661 0.774571 0.146 Uiso 0.5 1 calc R . P H 2
C98 C 0.260(3) 0.156(3) 0.7735(13) 0.099(13) Uani 0.5 1 d . . P H 1
H98A H 0.209201 0.105015 0.758385 0.118 Uiso 0.5 1 calc R . P H 1
H98B H 0.224105 0.212808 0.773108 0.118 Uiso 0.5 1 calc R . P H 1
C99 C 0.445(2) 0.1393(19) 0.7839(8) 0.061(6) Uani 0.5 1 d . . P H 1
H99A H 0.492813 0.092138 0.765606 0.073 Uiso 0.5 1 calc R . P H 1
H99B H 0.485397 0.197118 0.794793 0.073 Uiso 0.5 1 calc R . P H 1
C100 C 0.4168(18) 0.122(2) 0.8200(10) 0.095(8) Uani 0.5 1 d . . P H 1
H10A H 0.464794 0.150443 0.852493 0.114 Uiso 0.5 1 calc R . P H 1
H10B H 0.418409 0.056521 0.815118 0.114 Uiso 0.5 1 calc R . P H 1
O36 O 0.4060(9) 0.3772(7) 1.0179(4) 0.049(3) Uani 0.5 1 d . . P . .
C73 C 0.4860(17) 0.3131(12) 1.0155(9) 0.073(6) Uani 0.5 1 d . . P . .
H73A H 0.454645 0.251748 1.002532 0.088 Uiso 0.5 1 calc R . P . .
H73B H 0.521672 0.318965 1.052383 0.088 Uiso 0.5 1 calc R . P . .
C74 C 0.5631(16) 0.3278(13) 0.9776(8) 0.071(6) Uani 0.5 1 d . . P . .
H74A H 0.583002 0.270210 0.953268 0.085 Uiso 0.5 1 calc R . P . .
H74B H 0.627787 0.358939 0.997898 0.085 Uiso 0.5 1 calc R . P . .
C75 C 0.507(2) 0.3845(15) 0.9461(7) 0.086(7) Uani 0.5 1 d . . P . .
H75A H 0.542637 0.444004 0.952762 0.103 Uiso 0.5 1 calc R . P . .
H75B H 0.503603 0.355594 0.906366 0.103 Uiso 0.5 1 calc R . P . .
C76 C 0.4012(18) 0.3938(13) 0.9655(7) 0.068(5) Uani 0.5 1 d . . P . .
H76A H 0.375600 0.455163 0.967244 0.081 Uiso 0.5 1 calc R . P . .
H76B H 0.351690 0.350305 0.940167 0.081 Uiso 0.5 1 calc R . P . .
O34 O 0.8898(10) 0.2129(10) 0.1066(6) 0.074(4) Uani 0.5 1 d . U P . .
C89 C 0.8004(18) 0.247(2) 0.0977(13) 0.115(10) Uani 0.5 1 d . U P . .
H89A H 0.814015 0.303712 0.087540 0.138 Uiso 0.5 1 calc R . P . .
H89B H 0.766277 0.262199 0.132770 0.138 Uiso 0.5 1 calc R . P . .
C90 C 0.7256(18) 0.1949(19) 0.0570(13) 0.104(8) Uani 0.5 1 d . U P . .
H90A H 0.727280 0.212827 0.022064 0.124 Uiso 0.5 1 calc R . P . .
H90B H 0.653016 0.201952 0.069331 0.124 Uiso 0.5 1 calc R . P . .
C91 C 0.7628(17) 0.0963(18) 0.0506(11) 0.087(6) Uani 0.5 1 d . U P . .
H91A H 0.725386 0.065914 0.074355 0.105 Uiso 0.5 1 calc R . P . .
H91B H 0.752187 0.060901 0.012149 0.105 Uiso 0.5 1 calc R . P . .
C92 C 0.8707(15) 0.1097(16) 0.0678(8) 0.076(5) Uani 0.5 1 d . U P . .
H92A H 0.913078 0.101034 0.035499 0.091 Uiso 0.5 1 calc R . P . .
H92B H 0.893565 0.065665 0.088783 0.091 Uiso 0.5 1 calc R . P . .
C84 C 0.1480(9) 0.4707(7) 0.6022(7) 0.096(5) Uani 0.571(10) 1 d . U P I -1
H84A H 0.090351 0.467689 0.573201 0.116 Uiso 0.571(10) 1 calc R . P I -1
H84B H 0.116265 0.464245 0.635737 0.116 Uiso 0.571(10) 1 calc R . P I -1
O32 O 0.2209(10) 0.3989(5) 0.5849(5) 0.080(4) Uani 0.571(10) 1 d G U P I -1
C81 C 0.3222(10) 0.4430(8) 0.5729(7) 0.099(5) Uani 0.571(10) 1 d G U P I -1
H81A H 0.318734 0.449149 0.534697 0.119 Uiso 0.571(10) 1 calc R . P I -1
H81B H 0.385511 0.408592 0.579649 0.119 Uiso 0.571(10) 1 calc R . P I -1
C82 C 0.3222(11) 0.5352(8) 0.6141(8) 0.111(5) Uani 0.571(10) 1 d G U P I -1
H82A H 0.350495 0.531670 0.651099 0.133 Uiso 0.571(10) 1 calc R . P I -1
H82B H 0.363619 0.580610 0.602155 0.133 Uiso 0.571(10) 1 calc R . P I -1
C83 C 0.2037(13) 0.5561(5) 0.6130(8) 0.107(5) Uani 0.571(10) 1 d G U P I -1
H83A H 0.186159 0.594933 0.648620 0.129 Uiso 0.571(10) 1 calc R . P I -1
H83B H 0.184133 0.587244 0.583897 0.129 Uiso 0.571(10) 1 calc R . P I -1
O33 O 0.7111(8) 0.1658(9) 0.2363(4) 0.056(3) Uani 0.5 1 d . . P . .
C85 C 0.7853(15) 0.1033(13) 0.2213(6) 0.057(5) Uani 0.5 1 d . . P . .
H85A H 0.786219 0.085139 0.180895 0.068 Uiso 0.5 1 calc R . P . .
H85B H 0.770574 0.049288 0.234572 0.068 Uiso 0.5 1 calc R . P . .
C86 C 0.8924(13) 0.1475(13) 0.2476(7) 0.057(4) Uani 0.5 1 d . . P . .
H86A H 0.906175 0.141746 0.285617 0.069 Uiso 0.5 1 calc R . P . .
H86B H 0.951936 0.122117 0.225783 0.069 Uiso 0.5 1 calc R . P . .
C87 C 0.8730(11) 0.2427(13) 0.2458(7) 0.057(4) Uani 0.5 1 d . . P . .
H87A H 0.884568 0.252366 0.209277 0.068 Uiso 0.5 1 calc R . P . .
H87B H 0.918547 0.285161 0.274044 0.068 Uiso 0.5 1 calc R . P . .
C88 C 0.7581(13) 0.2517(14) 0.2575(8) 0.064(5) Uani 0.5 1 d . . P . .
H88A H 0.751145 0.271843 0.297473 0.076 Uiso 0.5 1 calc R . P . .
H88B H 0.723794 0.295891 0.239611 0.076 Uiso 0.5 1 calc R . P . .
O31 O 0.157(2) 0.3944(18) 0.5685(12) 0.063(7) Uani 0.179(10) 1 d . U P I -2
C77 C 0.189(2) 0.451(2) 0.6218(12) 0.066(8) Uani 0.179(10) 1 d G U P I -2
H77A H 0.261838 0.474431 0.622563 0.079 Uiso 0.179(10) 1 calc R . P I -2
H77B H 0.185946 0.417061 0.650240 0.079 Uiso 0.179(10) 1 calc R . P I -2
C78 C 0.111(3) 0.5289(19) 0.6321(13) 0.061(8) Uani 0.179(10) 1 d G U P I -2
H78A H 0.134048 0.578866 0.617082 0.073 Uiso 0.179(10) 1 calc R . P I -2
H78B H 0.101394 0.551865 0.671681 0.073 Uiso 0.179(10) 1 calc R . P I -2
C79 C 0.009(2) 0.483(2) 0.6008(15) 0.063(8) Uani 0.179(10) 1 d G U P I -2
H79A H -0.028023 0.448422 0.622701 0.076 Uiso 0.179(10) 1 calc R . P I -2
H79B H -0.039828 0.526509 0.590115 0.076 Uiso 0.179(10) 1 calc R . P I -2
C80 C 0.053(2) 0.420(2) 0.5505(11) 0.063(7) Uani 0.179(10) 1 d G U P I -2
H80A H 0.006650 0.365842 0.536650 0.075 Uiso 0.179(10) 1 calc R . P I -2
H80B H 0.058400 0.450948 0.520897 0.075 Uiso 0.179(10) 1 calc R . P I -2


_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
Ag1 O11 2.731(5) . ?
Ag1 N3 2.183(5) . ?
Ag1 N7 2.183(5) . ?
Ag2 N5 2.336(5) . ?
Ag2 N6 2.309(5) . ?
Ag2 N11 2.204(5) . ?
Ag3 N9 2.231(5) . ?
Ag3 N10 2.458(6) . ?
Ag3 N14 2.236(5) . ?
Ag3 N15 2.456(5) . ?
Ag4 O12 2.469(5) . ?
Ag4 N1 2.286(5) 2_667 ?
Ag4 N2 2.383(5) 2_667 ?
Ag4 N16 2.239(5) . ?
S1 O11 1.420(7) . ?
S1 O13 1.446(8) . ?
S1 O14 1.438(5) . ?
S1 C66 1.823(7) . ?
S4 O12 1.455(5) . ?
S4 O15 1.452(17) . ?
S4 O16 1.409(11) . ?
S4 O17 1.325(14) . ?
S4 O18 1.470(13) . ?
S4 C67 1.82(2) . ?
S4 C68 1.73(3) . ?
F1 C66 1.313(11) . ?
F2 C66 1.327(11) . ?
F3 C66 1.321(10) . ?
F7 C68 1.35(4) . ?
F8 C67 1.22(5) . ?
F9 C68 1.38(4) . ?
F10 C67 1.29(3) . ?
F11 C67 1.32(2) . ?
F12 C68 1.36(2) . ?
O1 N4 1.245(9) . ?
O2 N4 1.211(8) . ?
O3 N8 1.211(12) . ?
O4 N8 1.203(12) . ?
O5 N13 1.23(2) . ?
O6 N13 1.23(2) . ?
O7 N12 1.218(14) . ?
O8 N12 1.213(14) . ?
O9 N17 1.213(9) . ?
O10 N17 1.213(9) . ?
N1 C1 1.343(8) . ?
N1 C5 1.353(7) . ?
N2 C12 1.334(7) . ?
N2 C14 1.338(8) . ?
N3 C13 1.334(7) . ?
N3 C15 1.335(8) . ?
N4 C9 1.462(9) . ?
N5 C16 1.331(9) . ?
N5 C20 1.337(7) . ?
N6 C27 1.329(7) . ?
N6 C29 1.336(8) . ?
N7 C28 1.347(7) . ?
N7 C30 1.344(7) . ?
N8 C24 1.474(10) . ?
N9 C31 1.358(7) . ?
N9 C35 1.353(7) . ?
N10 C48 1.328(8) . ?
N10 C50 1.322(8) . ?
N11 C47 1.323(9) . ?
N11 C49 1.311(10) . ?
N12 C44 1.498(11) . ?
N13 C39 1.497(19) . ?
N14 C51 1.349(7) . ?
N14 C55 1.349(7) . ?
N15 C62 1.332(7) . ?
N15 C65 1.341(8) . ?
N16 C63 1.333(8) . ?
N16 C64 1.331(8) . ?
N17 C59 1.474(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(9) . ?
C3 C4 1.405(8) . ?
C3 C6 1.468(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(8) . ?
C5 C12 1.484(8) . ?
C6 C7 1.407(9) . ?
C6 C11 1.405(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(10) . ?
C9 C10 1.391(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.404(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.383(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.380(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(10) . ?
C18 C19 1.400(8) . ?
C18 C21 1.485(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(8) . ?
C20 C27 1.493(8) . ?
C21 C22 1.410(9) . ?
C21 C26 1.397(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.368(13) . ?
C24 C25 1.401(11) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.406(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.383(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(8) . ?
C31 C48 1.483(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.404(9) . ?
C33 C34 1.387(8) . ?
C33 C36 1.477(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(13) . ?
C36 C41 1.31(3) . ?
C36 C42 1.55(3) . ?
C36 C46 1.435(14) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(11) . ?
C38 H38 0.9500 . ?
C38 C44 1.374(15) . ?
C39 C40 1.35(2) . ?
C39 C43 1.37(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.41(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.397(19) . ?
C43 H43 0.9500 . ?
C44 C45 1.360(16) . ?
C45 H45 0.9500 . ?
C45 C46 1.407(12) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.401(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.390(10) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.368(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.394(8) . ?
C53 C54 1.392(7) . ?
C53 C56 1.489(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(8) . ?
C55 C62 1.486(7) . ?
C56 C57 1.399(8) . ?
C56 C61 1.402(9) . ?
C57 H57 0.9500 . ?
C57 C58 1.383(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.384(10) . ?
C59 C60 1.393(10) . ?
C60 H60 0.9500 . ?
C60 C61 1.388(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.387(8) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C64 C65 1.386(10) . ?
C65 H65 0.9500 . ?
S3 O22 1.4444 . ?
S3 O23 1.4449 . ?
S3 O24 1.4453 . ?
S3 C70 1.8515 . ?
F4 C70 1.3380 . ?
F5 C70 1.3380 . ?
F6 C70 1.3386 . ?
S5 O28 1.4442 . ?
S5 O29 1.4464 . ?
S5 O30 1.4455 . ?
S5 C71 1.8506 . ?
F13 C71 1.3405 . ?
F14 C71 1.3385 . ?
F15 C71 1.3380 . ?
S2 O19 1.4447 . ?
S2 O20 1.4455 . ?
S2 O21 1.4452 . ?
S2 C69 1.8520 . ?
F1B C69 1.3381 . ?
F1A C69 1.3380 . ?
F19 C69 1.3383 . ?
S6 O25 1.4451 . ?
S6 O26 1.4444 . ?
S6 O27 1.4469 . ?
S6 C72 1.8510 . ?
F16 C72 1.3388 . ?
F17 C72 1.3366 . ?
F18 C72 1.3375 . ?
O35 C93 1.32(4) . ?
O35 C97 1.45(4) . ?
O35 C98 1.38(4) . ?
O35 C99 1.55(2) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C95 1.52(4) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C94 C98 1.50(3) . ?
C94 C100 1.55(3) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.51(3) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.47(3) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.09(3) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
O36 C73 1.41(2) . ?
O36 C76 1.406(18) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.470(19) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C74 C75 1.47(3) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.45(3) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
O34 C89 1.28(2) . ?
O34 C92 1.65(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.43(3) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C90 C91 1.56(4) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.40(3) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 O32 1.4440 . ?
C84 C83 1.4430 . ?
O32 C81 1.5330 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.5373 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C82 C83 1.5360 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
O33 C85 1.35(2) . ?
O33 C88 1.41(2) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.55(2) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.49(3) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.51(2) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
O31 C77 1.4427 . ?
O31 C80 1.4425 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.5355 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C78 C79 1.5389 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.5361 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?

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
N3 Ag1 O11 92.22(18) . . ?
N7 Ag1 O11 87.43(18) . . ?
N7 Ag1 N3 179.4(2) . . ?
N6 Ag2 N5 71.67(17) . . ?
N11 Ag2 N5 124.6(2) . . ?
N11 Ag2 N6 143.9(2) . . ?
N9 Ag3 N10 71.12(18) . . ?
N9 Ag3 N14 147.99(17) . . ?
N9 Ag3 N15 136.23(17) . . ?
N14 Ag3 N10 138.10(19) . . ?
N14 Ag3 N15 71.16(17) . . ?
N15 Ag3 N10 83.69(19) . . ?
N1 Ag4 O12 95.26(18) 2_667 . ?
N1 Ag4 N2 71.32(17) 2_667 2_667 ?
N2 Ag4 O12 135.03(18) 2_667 . ?
N16 Ag4 O12 109.50(18) . . ?
N16 Ag4 N1 136.1(2) . 2_667 ?
N16 Ag4 N2 109.25(18) . 2_667 ?
O11 S1 O13 115.3(5) . . ?
O11 S1 O14 115.9(4) . . ?
O11 S1 C66 103.8(4) . . ?
O13 S1 C66 102.7(4) . . ?
O14 S1 O13 112.7(4) . . ?
O14 S1 C66 104.3(3) . . ?
O12 S4 O18 112.3(5) . . ?
O12 S4 C67 103.6(7) . . ?
O12 S4 C68 103.5(8) . . ?
O15 S4 O12 111.8(8) . . ?
O15 S4 C67 101.8(12) . . ?
O16 S4 O12 116.8(5) . . ?
O16 S4 O18 112.1(7) . . ?
O16 S4 C68 107.6(13) . . ?
O17 S4 O12 119.9(7) . . ?
O17 S4 O15 113.1(15) . . ?
O17 S4 C67 104.1(14) . . ?
O18 S4 C68 103.1(14) . . ?
S1 O11 Ag1 120.2(4) . . ?
S4 O12 Ag4 134.4(3) . . ?
C1 N1 Ag4 123.1(4) . 2_667 ?
C1 N1 C5 117.5(5) . . ?
C5 N1 Ag4 118.1(4) . 2_667 ?
C12 N2 Ag4 114.4(4) . 2_667 ?
C12 N2 C14 118.0(5) . . ?
C14 N2 Ag4 125.2(4) . 2_667 ?
C13 N3 Ag1 123.0(4) . . ?
C13 N3 C15 117.4(5) . . ?
C15 N3 Ag1 119.5(4) . . ?
O1 N4 C9 118.0(6) . . ?
O2 N4 O1 122.1(7) . . ?
O2 N4 C9 119.9(7) . . ?
C16 N5 Ag2 123.4(5) . . ?
C16 N5 C20 117.5(6) . . ?
C20 N5 Ag2 116.0(4) . . ?
C27 N6 Ag2 116.1(4) . . ?
C27 N6 C29 117.9(5) . . ?
C29 N6 Ag2 125.1(4) . . ?
C28 N7 Ag1 121.2(4) . . ?
C30 N7 Ag1 120.6(4) . . ?
C30 N7 C28 118.2(5) . . ?
O3 N8 C24 118.0(9) . . ?
O4 N8 O3 122.5(8) . . ?
O4 N8 C24 119.5(10) . . ?
C31 N9 Ag3 120.0(4) . . ?
C35 N9 Ag3 121.9(4) . . ?
C35 N9 C31 117.9(5) . . ?
C48 N10 Ag3 111.5(4) . . ?
C50 N10 Ag3 128.4(5) . . ?
C50 N10 C48 117.3(6) . . ?
C47 N11 Ag2 123.5(5) . . ?
C49 N11 Ag2 118.8(5) . . ?
C49 N11 C47 117.4(6) . . ?
O7 N12 C44 116.4(11) . . ?
O8 N12 O7 124.7(9) . . ?
O8 N12 C44 118.7(10) . . ?
O5 N13 C39 117(2) . . ?
O6 N13 O5 124(2) . . ?
O6 N13 C39 119(2) . . ?
C51 N14 Ag3 122.4(4) . . ?
C55 N14 Ag3 119.9(3) . . ?
C55 N14 C51 117.6(5) . . ?
C62 N15 Ag3 111.7(4) . . ?
C62 N15 C65 118.7(6) . . ?
C65 N15 Ag3 128.0(4) . . ?
C63 N16 Ag4 121.9(4) . . ?
C64 N16 Ag4 120.2(4) . . ?
C64 N16 C63 117.8(6) . . ?
O9 N17 O10 123.5(6) . . ?
O9 N17 C59 118.3(7) . . ?
O10 N17 C59 118.1(7) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.2(6) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0(6) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 116.9(6) . . ?
C2 C3 C6 122.8(5) . . ?
C4 C3 C6 120.3(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(5) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 122.7(5) . . ?
N1 C5 C12 116.1(5) . . ?
C4 C5 C12 121.2(5) . . ?
C7 C6 C3 120.2(6) . . ?
C11 C6 C3 119.9(5) . . ?
C11 C6 C7 119.9(6) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(6) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.7(6) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 N4 118.4(6) . . ?
C8 C9 C10 122.9(6) . . ?
C10 C9 N4 118.7(7) . . ?
C9 C10 H10 120.8 . . ?
C9 C10 C11 118.3(6) . . ?
C11 C10 H10 120.8 . . ?
C6 C11 H11 120.1 . . ?
C10 C11 C6 119.8(6) . . ?
C10 C11 H11 120.1 . . ?
N2 C12 C5 117.4(5) . . ?
N2 C12 C13 120.6(5) . . ?
C13 C12 C5 122.0(5) . . ?
N3 C13 C12 121.3(5) . . ?
N3 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
N2 C14 H14 119.5 . . ?
N2 C14 C15 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
N3 C15 C14 121.7(5) . . ?
N3 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
N5 C16 H16 118.2 . . ?
N5 C16 C17 123.5(7) . . ?
C17 C16 H16 118.2 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.5(6) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 117.0(6) . . ?
C17 C18 C21 122.6(6) . . ?
C19 C18 C21 120.4(6) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.5(5) . . ?
C20 C19 H19 120.3 . . ?
N5 C20 C19 123.0(5) . . ?
N5 C20 C27 115.1(5) . . ?
C19 C20 C27 121.9(5) . . ?
C22 C21 C18 119.4(7) . . ?
C26 C21 C18 120.7(6) . . ?
C26 C21 C22 119.8(7) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(8) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.3(7) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 N8 118.9(8) . . ?
C23 C24 C25 122.8(7) . . ?
C25 C24 N8 118.3(9) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 C24 117.8(8) . . ?
C26 C25 H25 121.1 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.5(7) . . ?
C25 C26 H26 119.7 . . ?
N6 C27 C20 118.3(5) . . ?
N6 C27 C28 121.1(5) . . ?
C28 C27 C20 120.6(5) . . ?
N7 C28 C27 120.3(5) . . ?
N7 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
N6 C29 H29 118.9 . . ?
N6 C29 C30 122.1(5) . . ?
C30 C29 H29 118.9 . . ?
N7 C30 C29 120.3(5) . . ?
N7 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
N9 C31 C32 122.0(5) . . ?
N9 C31 C48 116.5(5) . . ?
C32 C31 C48 121.6(5) . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0(5) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C36 120.6(6) . . ?
C34 C33 C32 117.5(5) . . ?
C34 C33 C36 121.8(6) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.9(6) . . ?
C35 C34 H34 120.1 . . ?
N9 C35 C34 122.7(5) . . ?
N9 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
C33 C36 C42 113.7(13) . . ?
C37 C36 C33 123.0(8) . . ?
C37 C36 C46 119.5(8) . . ?
C41 C36 C33 133.0(16) . . ?
C41 C36 C42 113.3(17) . . ?
C46 C36 C33 117.5(8) . . ?
C36 C37 H37 119.4 . . ?
C36 C37 C38 121.1(10) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.8 . . ?
C44 C38 C37 118.4(10) . . ?
C44 C38 H38 120.8 . . ?
C40 C39 N13 116(2) . . ?
C40 C39 C43 124.2(19) . . ?
C43 C39 N13 119(2) . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 119(3) . . ?
C41 C40 H40 120.5 . . ?
C36 C41 C40 125(3) . . ?
C36 C41 H41 117.4 . . ?
C40 C41 H41 117.4 . . ?
C36 C42 H42 118.9 . . ?
C43 C42 C36 122(3) . . ?
C43 C42 H42 118.9 . . ?
C39 C43 C42 116(3) . . ?
C39 C43 H43 122.1 . . ?
C42 C43 H43 122.1 . . ?
C38 C44 N12 117.9(10) . . ?
C45 C44 N12 118.3(10) . . ?
C45 C44 C38 123.6(8) . . ?
C44 C45 H45 120.7 . . ?
C44 C45 C46 118.5(10) . . ?
C46 C45 H45 120.7 . . ?
C36 C46 H46 120.6 . . ?
C45 C46 C36 118.7(10) . . ?
C45 C46 H46 120.6 . . ?
N11 C47 H47 118.7 . . ?
N11 C47 C48 122.6(6) . . ?
C48 C47 H47 118.7 . . ?
N10 C48 C31 118.6(5) . . ?
N10 C48 C47 119.5(6) . . ?
C47 C48 C31 121.8(6) . . ?
N11 C49 H49 119.7 . . ?
N11 C49 C50 120.5(7) . . ?
C50 C49 H49 119.7 . . ?
N10 C50 C49 122.6(7) . . ?
N10 C50 H50 118.7 . . ?
C49 C50 H50 118.7 . . ?
N14 C51 H51 118.2 . . ?
N14 C51 C52 123.6(5) . . ?
C52 C51 H51 118.2 . . ?
C51 C52 H52 120.3 . . ?
C51 C52 C53 119.5(5) . . ?
C53 C52 H52 120.3 . . ?
C52 C53 C56 122.2(5) . . ?
C54 C53 C52 117.1(5) . . ?
C54 C53 C56 120.7(5) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.5(5) . . ?
C55 C54 H54 119.7 . . ?
N14 C55 C54 121.7(5) . . ?
N14 C55 C62 116.9(5) . . ?
C54 C55 C62 121.4(5) . . ?
C57 C56 C53 120.2(6) . . ?
C57 C56 C61 119.8(5) . . ?
C61 C56 C53 119.9(5) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.6(6) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 H58 120.7 . . ?
C57 C58 C59 118.5(6) . . ?
C59 C58 H58 120.7 . . ?
C58 C59 N17 118.9(6) . . ?
C58 C59 C60 122.5(6) . . ?
C60 C59 N17 118.6(7) . . ?
C59 C60 H60 120.7 . . ?
C61 C60 C59 118.5(6) . . ?
C61 C60 H60 120.7 . . ?
C56 C61 H61 120.0 . . ?
C60 C61 C56 120.0(6) . . ?
C60 C61 H61 120.0 . . ?
N15 C62 C55 118.5(5) . . ?
N15 C62 C63 119.8(5) . . ?
C63 C62 C55 121.7(5) . . ?
N16 C63 C62 122.0(6) . . ?
N16 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
N16 C64 H64 119.5 . . ?
N16 C64 C65 121.0(6) . . ?
C65 C64 H64 119.5 . . ?
N15 C65 C64 120.7(6) . . ?
N15 C65 H65 119.7 . . ?
C64 C65 H65 119.7 . . ?
F1 C66 S1 111.3(6) . . ?
F1 C66 F2 106.3(7) . . ?
F1 C66 F3 108.8(8) . . ?
F2 C66 S1 111.8(6) . . ?
F3 C66 S1 111.5(6) . . ?
F3 C66 F2 106.8(8) . . ?
F8 C67 S4 113(3) . . ?
F8 C67 F10 110(3) . . ?
F8 C67 F11 105(3) . . ?
F10 C67 S4 108.0(19) . . ?
F10 C67 F11 110(2) . . ?
F11 C67 S4 110.3(16) . . ?
F7 C68 S4 109(2) . . ?
F7 C68 F9 104(3) . . ?
F7 C68 F12 105(3) . . ?
F9 C68 S4 115(3) . . ?
F12 C68 S4 111.4(18) . . ?
F12 C68 F9 111(2) . . ?
O22 S3 O23 115.6 . . ?
O22 S3 O24 115.5 . . ?
O22 S3 C70 102.4 . . ?
O23 S3 O24 115.5 . . ?
O23 S3 C70 102.4 . . ?
O24 S3 C70 102.4 . . ?
F4 C70 S3 111.9 . . ?
F4 C70 F5 106.9 . . ?
F4 C70 F6 107.0 . . ?
F5 C70 S3 111.9 . . ?
F5 C70 F6 107.0 . . ?
F6 C70 S3 111.9 . . ?
O28 S5 O29 115.5 . . ?
O28 S5 O30 115.6 . . ?
O28 S5 C71 102.4 . . ?
O29 S5 C71 102.4 . . ?
O30 S5 O29 115.4 . . ?
O30 S5 C71 102.4 . . ?
F13 C71 S5 111.9 . . ?
F14 C71 S5 111.9 . . ?
F14 C71 F13 106.9 . . ?
F15 C71 S5 111.9 . . ?
F15 C71 F13 106.9 . . ?
F15 C71 F14 107.0 . . ?
O19 S2 O20 115.5 . . ?
O19 S2 O21 115.6 . . ?
O19 S2 C69 102.4 . . ?
O20 S2 C69 102.4 . . ?
O21 S2 O20 115.5 . . ?
O21 S2 C69 102.4 . . ?
F1B C69 S2 111.8 . . ?
F1B C69 F19 107.0 . . ?
F1A C69 S2 111.8 . . ?
F1A C69 F1B 107.0 . . ?
F1A C69 F19 107.0 . . ?
F19 C69 S2 111.9 . . ?
O25 S6 O27 115.4 . . ?
O25 S6 C72 102.4 . . ?
O26 S6 O25 115.5 . . ?
O26 S6 O27 115.5 . . ?
O26 S6 C72 102.5 . . ?
O27 S6 C72 102.5 . . ?
F16 C72 S6 111.8 . . ?
F17 C72 S6 111.9 . . ?
F17 C72 F16 107.0 . . ?
F17 C72 F18 107.1 . . ?
F18 C72 S6 111.8 . . ?
F18 C72 F16 107.0 . . ?
C93 O35 C97 103(2) . . ?
C98 O35 C99 107.9(15) . . ?
O35 C93 H93A 108.0 . . ?
O35 C93 H93B 108.0 . . ?
O35 C93 C95 117(3) . . ?
H93A C93 H93B 107.3 . . ?
C95 C93 H93A 108.0 . . ?
C95 C93 H93B 108.0 . . ?
H94A C94 H94B 109.3 . . ?
C98 C94 H94A 111.5 . . ?
C98 C94 H94B 111.5 . . ?
C98 C94 C100 101(2) . . ?
C100 C94 H94A 111.5 . . ?
C100 C94 H94B 111.5 . . ?
C93 C95 H95A 111.4 . . ?
C93 C95 H95B 111.4 . . ?
H95A C95 H95B 109.3 . . ?
C96 C95 C93 101.6(19) . . ?
C96 C95 H95A 111.4 . . ?
C96 C95 H95B 111.4 . . ?
C95 C96 H96A 111.1 . . ?
C95 C96 H96B 111.1 . . ?
H96A C96 H96B 109.0 . . ?
C97 C96 C95 103.5(19) . . ?
C97 C96 H96A 111.1 . . ?
C97 C96 H96B 111.1 . . ?
O35 C97 C96 114(2) . . ?
O35 C97 H97A 108.7 . . ?
O35 C97 H97B 108.7 . . ?
C96 C97 H97A 108.7 . . ?
C96 C97 H97B 108.7 . . ?
H97A C97 H97B 107.6 . . ?
O35 C98 C94 103(3) . . ?
O35 C98 H98A 111.1 . . ?
O35 C98 H98B 111.1 . . ?
C94 C98 H98A 111.1 . . ?
C94 C98 H98B 111.1 . . ?
H98A C98 H98B 109.1 . . ?
O35 C99 H99A 110.0 . . ?
O35 C99 H99B 110.0 . . ?
H99A C99 H99B 108.3 . . ?
C100 C99 O35 109(2) . . ?
C100 C99 H99A 110.0 . . ?
C100 C99 H99B 110.0 . . ?
C94 C100 H10A 109.2 . . ?
C94 C100 H10B 109.2 . . ?
C99 C100 C94 112(2) . . ?
C99 C100 H10A 109.2 . . ?
C99 C100 H10B 109.2 . . ?
H10A C100 H10B 107.9 . . ?
C76 O36 C73 103.2(13) . . ?
O36 C73 H73A 109.9 . . ?
O36 C73 H73B 109.9 . . ?
O36 C73 C74 109.0(14) . . ?
H73A C73 H73B 108.3 . . ?
C74 C73 H73A 109.9 . . ?
C74 C73 H73B 109.9 . . ?
C73 C74 H74A 111.0 . . ?
C73 C74 H74B 111.0 . . ?
C73 C74 C75 103.8(16) . . ?
H74A C74 H74B 109.0 . . ?
C75 C74 H74A 111.0 . . ?
C75 C74 H74B 111.0 . . ?
C74 C75 H75A 110.7 . . ?
C74 C75 H75B 110.7 . . ?
H75A C75 H75B 108.8 . . ?
C76 C75 C74 105.2(13) . . ?
C76 C75 H75A 110.7 . . ?
C76 C75 H75B 110.7 . . ?
O36 C76 C75 108.3(16) . . ?
O36 C76 H76A 110.0 . . ?
O36 C76 H76B 110.0 . . ?
C75 C76 H76A 110.0 . . ?
C75 C76 H76B 110.0 . . ?
H76A C76 H76B 108.4 . . ?
C89 O34 C92 100.3(17) . . ?
O34 C89 H89A 107.6 . . ?
O34 C89 H89B 107.6 . . ?
O34 C89 C90 119(2) . . ?
H89A C89 H89B 107.0 . . ?
C90 C89 H89A 107.6 . . ?
C90 C89 H89B 107.6 . . ?
C89 C90 H90A 111.0 . . ?
C89 C90 H90B 111.0 . . ?
C89 C90 C91 103.7(19) . . ?
H90A C90 H90B 109.0 . . ?
C91 C90 H90A 111.0 . . ?
C91 C90 H90B 111.0 . . ?
C90 C91 H91A 111.5 . . ?
C90 C91 H91B 111.5 . . ?
H91A C91 H91B 109.3 . . ?
C92 C91 C90 102(2) . . ?
C92 C91 H91A 111.5 . . ?
C92 C91 H91B 111.5 . . ?
O34 C92 H92A 109.9 . . ?
O34 C92 H92B 109.9 . . ?
C91 C92 O34 109.0(17) . . ?
C91 C92 H92A 109.9 . . ?
C91 C92 H92B 109.9 . . ?
H92A C92 H92B 108.3 . . ?
H84A C84 H84B 108.2 . . ?
O32 C84 H84A 109.8 . . ?
O32 C84 H84B 109.8 . . ?
C83 C84 H84A 109.8 . . ?
C83 C84 H84B 109.8 . . ?
C83 C84 O32 109.5 . . ?
C84 O32 C81 106.4 . . ?
O32 C81 H81A 111.5 . . ?
O32 C81 H81B 111.5 . . ?
O32 C81 C82 101.6 . . ?
H81A C81 H81B 109.3 . . ?
C82 C81 H81A 111.5 . . ?
C82 C81 H81B 111.5 . . ?
C81 C82 H82A 111.5 . . ?
C81 C82 H82B 111.5 . . ?
H82A C82 H82B 109.3 . . ?
C83 C82 C81 101.5 . . ?
C83 C82 H82A 111.5 . . ?
C83 C82 H82B 111.5 . . ?
C84 C83 C82 106.4 . . ?
C84 C83 H83A 110.5 . . ?
C84 C83 H83B 110.5 . . ?
C82 C83 H83A 110.5 . . ?
C82 C83 H83B 110.5 . . ?
H83A C83 H83B 108.6 . . ?
C85 O33 C88 111.0(12) . . ?
O33 C85 H85A 110.5 . . ?
O33 C85 H85B 110.5 . . ?
O33 C85 C86 106.3(14) . . ?
H85A C85 H85B 108.7 . . ?
C86 C85 H85A 110.5 . . ?
C86 C85 H85B 110.5 . . ?
C85 C86 H86A 111.7 . . ?
C85 C86 H86B 111.7 . . ?
H86A C86 H86B 109.5 . . ?
C87 C86 C85 100.2(14) . . ?
C87 C86 H86A 111.7 . . ?
C87 C86 H86B 111.7 . . ?
C86 C87 H87A 111.5 . . ?
C86 C87 H87B 111.5 . . ?
C86 C87 C88 101.5(13) . . ?
H87A C87 H87B 109.3 . . ?
C88 C87 H87A 111.5 . . ?
C88 C87 H87B 111.5 . . ?
O33 C88 C87 106.2(17) . . ?
O33 C88 H88A 110.5 . . ?
O33 C88 H88B 110.5 . . ?
C87 C88 H88A 110.5 . . ?
C87 C88 H88B 110.5 . . ?
H88A C88 H88B 108.7 . . ?
C80 O31 C77 109.5 . . ?
O31 C77 H77A 110.4 . . ?
O31 C77 H77B 110.4 . . ?
O31 C77 C78 106.5 . . ?
H77A C77 H77B 108.6 . . ?
C78 C77 H77A 110.4 . . ?
C78 C77 H77B 110.4 . . ?
C77 C78 H78A 111.5 . . ?
C77 C78 H78B 111.5 . . ?
C77 C78 C79 101.4 . . ?
H78A C78 H78B 109.3 . . ?
C79 C78 H78A 111.5 . . ?
C79 C78 H78B 111.5 . . ?
C78 C79 H79A 111.5 . . ?
C78 C79 H79B 111.5 . . ?
H79A C79 H79B 109.3 . . ?
C80 C79 C78 101.5 . . ?
C80 C79 H79A 111.5 . . ?
C80 C79 H79B 111.5 . . ?
O31 C80 C79 106.4 . . ?
O31 C80 H80A 110.5 . . ?
O31 C80 H80B 110.5 . . ?
C79 C80 H80A 110.5 . . ?
C79 C80 H80B 110.5 . . ?
H80A C80 H80B 108.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT973_thf4                
;
PROBLEM: Check Calcd Positive Resid. Density on       Ag3       1.51 eA-3  
RESPONSE: Absorption Artefacts 
;
####################################################################### 
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# This file contains crystal structure data downloaded from the 
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# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1872466'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;
_audit_creation_date             2018-07-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C61 H41.5 Ag4 F3 N16 O11.75 S, 3(C F3 O3 S), 5(C3 H6 O)'
_chemical_formula_sum            'C79 H71.50 Ag4 F12 N16 O25.75 S4'
_chemical_formula_weight         2444.74
_chemical_melting_point          ?
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'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.5643(4)
_cell_length_b                   15.0925(5)
_cell_length_c                   25.2576(8)
_cell_angle_alpha                103.2190(10)
_cell_angle_beta                 93.3530(10)
_cell_angle_gamma                92.5540(10)
_cell_volume                     4646.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9359
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.523
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   0.913
_shelx_estimated_absorpt_T_min   0.708
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0615 before and 0.0443 after correction. The Ratio of minimum to maximum transmission is 0.8378. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2447
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            117829
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.600
_diffrn_reflns_theta_min         1.388
_diffrn_ambient_temperature      99.99
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'standard sealed X-ray tube'
_diffrn_source_type              'Siemens, KFF Mo 2K -90 C'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20907
_reflns_number_total             28499
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX 3 (Bruker, 2016)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2007)'
_refine_diff_density_max         1.961
_refine_diff_density_min         -1.035
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1448
_refine_ls_number_reflns         28499
_refine_ls_number_restraints     231
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0436
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+8.5990P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1177
_refine_special_details          ?
_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, All C(H,H,H,H,H,H) groups, All O(H,H) groups
2. Restrained distances
 F12-C84 \\sim F10-C84 \\sim F11-C84
 with sigma of 0.01
 S3-O19 \\sim S3-O18 \\sim S3-O20
 with sigma of 0.01
 S3-C84 \\sim S2-C85
 with sigma of 0.01
 S1-C62 \\sim S1-C61
 with sigma of 0.01
 F6-C61 \\sim F4-C61 \\sim F3-C62 \\sim F1-C62 \\sim F2-C62 \\sim F5-C61
 with sigma of 0.01
 C73-C72 \\sim C73-C74 \\sim C71-C70 \\sim C69-C70
 with sigma of 0.01
 O31-C76 \\sim O30-C77
 with sigma of 0.02
 C76-C75 \\sim C76-C78 \\sim C78-C77 \\sim C75-C77
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 S2, F7, F8, F9, C85
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 S3, F10, F11, F12, O18, C84
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 S1, F1, F2, F3, C62
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 S1, F4, F5, F6, C61
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O29, C69, C70, C71
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O29, C72, C73, C74
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O31, C75, C76, C78
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O30, C75, C77, C78
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Fixed Sof: F1(0.6) F2(0.6) F3(0.6) F4(0.4) F5(0.4) F6(0.4) O2(0.75) H2a(0.75)
 H2b(0.75) O11(0.4) O12(0.4) O13(0.6) O14(0.6) C61(0.4) C62(0.6) S3(0.25)
 F10(0.25) F11(0.25) F12(0.25) O18(0.25) O19(0.25) O20(0.25) C84(0.25) S2(0.75)
 F7(0.75) F8(0.75) F9(0.75) O15(0.75) O16(0.75) O17(0.75) C85(0.75) C69(0.6)
 H69a(0.6) H69b(0.6) H69c(0.6) C70(0.6) C71(0.6) H71a(0.6) H71b(0.6) H71c(0.6)
 C72(0.4) H72a(0.4) H72b(0.4) H72c(0.4) C73(0.4) C74(0.4) H74a(0.4) H74b(0.4)
 H74c(0.4) O30(0.75) O31(0.25) H75a(0.75) H75b(0.75) H75c(0.75) H75d(0.25)
 H75e(0.25) H75f(0.25) C76(0.25) C77(0.75) H78a(0.75) H78b(0.75) H78c(0.75)
 H78d(0.25) H78e(0.25) H78f(0.25)
5.a Rotating group:
 O2(H2a,H2b)
5.b Me refined with riding coordinates:
 C69(H69a,H69b,H69c), C71(H71a,H71b,H71c), C72(H72a,H72b,H72c), C74(H74a,H74b,
 H74c), C75(H75a,H75b,H75c), C75(H75d,H75e,H75f), C78(H78a,H78b,H78c), C78(H78d,
 H78e,H78f)
5.c Me refined as rotating group:
 C66(H66a,H66b,H66c)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
 C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C49(H49), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57),
 C59(H59), C60(H60)
5.e Idealised Me refined as rotating group:
 C68(H68a,H68b,H68c), C63(H63a,H63b,H63c), C65(H65a,H65b,H65c), C80(H80a,H80b,
 H80c), C82(H82a,H82b,H82c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.13259(2) 0.53479(2) -0.02436(2) 0.03067(6) Uani 1 1 d . . . . .
Ag2 Ag 0.35536(2) 0.66673(2) 0.25460(2) 0.03144(6) Uani 1 1 d . . . . .
Ag3 Ag 0.75233(2) 0.92942(2) 0.46271(2) 0.02330(5) Uani 1 1 d . . . . .
Ag4 Ag 1.11220(2) 0.61148(2) 0.30317(2) 0.03389(6) Uani 1 1 d . . . . .
S1 S 1.30519(7) 0.64178(6) 0.41854(3) 0.03297(17) Uani 1 1 d D U . . .
F1 F 1.4563(5) 0.5357(5) 0.4101(2) 0.0954(18) Uani 0.6 1 d D U P A 1
F2 F 1.3952(5) 0.5743(4) 0.49172(18) 0.0760(14) Uani 0.6 1 d D U P A 1
F3 F 1.2978(8) 0.4763(5) 0.4340(3) 0.087(2) Uani 0.6 1 d D U P A 1
F4 F 1.3418(13) 0.4757(7) 0.4220(5) 0.103(3) Uani 0.4 1 d D U P B 2
F5 F 1.2992(11) 0.5696(6) 0.5052(3) 0.106(3) Uani 0.4 1 d D U P B 2
F6 F 1.1789(10) 0.5248(8) 0.4441(4) 0.119(3) Uani 0.4 1 d D U P B 2
O1 O 1.2764(2) 0.60557(17) 0.36107(10) 0.0370(5) Uani 1 1 d . . . . .
O2 O 0.3207(3) 0.5057(3) -0.05055(15) 0.0480(9) Uani 0.75 1 d . . P . .
H2A H 0.3628 0.5608 -0.0520 0.072 Uiso 0.75 1 d GR . P . .
H2B H 0.3243 0.4652 -0.0862 0.072 Uiso 0.75 1 d GR . P . .
O3 O -0.3416(2) 1.10738(16) -0.12801(11) 0.0368(5) Uani 1 1 d . . . . .
O4 O -0.1993(2) 1.12183(18) -0.07381(12) 0.0472(7) Uani 1 1 d . . . . .
O5 O 0.4318(2) -0.06788(16) 0.02448(10) 0.0363(5) Uani 1 1 d . . . . .
O6 O 0.5767(2) -0.05677(18) 0.07714(12) 0.0428(6) Uani 1 1 d . . . . .
O7 O -0.0029(2) 1.2603(2) 0.36077(14) 0.0526(8) Uani 1 1 d . . . . .
O8 O 0.0219(2) 1.3413(2) 0.44345(17) 0.0643(9) Uani 1 1 d . . . . .
O9 O 1.5285(2) 0.8856(2) 0.70950(12) 0.0557(8) Uani 1 1 d . . . . .
O10 O 1.5030(3) 0.7422(2) 0.67383(14) 0.0614(9) Uani 1 1 d . . . . .
O11 O 1.4253(5) 0.6536(6) 0.4316(3) 0.0432(16) Uani 0.4 1 d . . P C 2
O12 O 1.2556(6) 0.7138(6) 0.4485(3) 0.0470(19) Uani 0.4 1 d . . P C 2
O13 O 1.2105(5) 0.6555(5) 0.4493(2) 0.0656(18) Uani 0.6 1 d . . P C 1
O14 O 1.3751(6) 0.7183(4) 0.4301(2) 0.0704(19) Uani 0.6 1 d . . P C 1
N1 N -0.1033(2) 0.54534(17) -0.27157(9) 0.0239(5) Uani 1 1 d . . . . .
N2 N -0.0507(2) 0.42671(17) -0.20863(10) 0.0243(5) Uani 1 1 d . . . . .
N3 N 0.0578(2) 0.48984(17) -0.10717(10) 0.0241(5) Uani 1 1 d . . . . .
N4 N -0.2584(2) 1.07896(19) -0.11226(12) 0.0318(6) Uani 1 1 d . . . . .
N5 N 0.3390(2) 0.50744(17) 0.22302(9) 0.0229(5) Uani 1 1 d . . . . .
N6 N 0.2916(2) 0.63540(17) 0.16523(9) 0.0235(5) Uani 1 1 d . . . . .
N7 N 0.1901(2) 0.57897(17) 0.06143(10) 0.0263(5) Uani 1 1 d . . . . .
N8 N 0.4953(2) -0.02524(19) 0.06135(12) 0.0316(6) Uani 1 1 d . . . . .
N9 N 0.60829(19) 1.00722(16) 0.45298(9) 0.0216(5) Uani 1 1 d . . . . .
N10 N 0.6082(2) 0.82197(18) 0.40979(10) 0.0260(5) Uani 1 1 d . . . . .
N11 N 0.4700(2) 0.74012(18) 0.32037(10) 0.0275(5) Uani 1 1 d . . . . .
N12 N 0.0495(2) 1.2847(2) 0.40442(16) 0.0436(8) Uani 1 1 d . . . . .
N13 N 0.90769(18) 0.92050(15) 0.50933(9) 0.0190(4) Uani 1 1 d . . . . .
N14 N 0.8681(2) 0.83865(17) 0.40121(10) 0.0241(5) Uani 1 1 d . . . . .
N15 N 1.0007(2) 0.71039(18) 0.34755(10) 0.0275(5) Uani 1 1 d . . . . .
N16 N 1.4761(2) 0.8204(3) 0.68093(13) 0.0426(8) Uani 1 1 d . . . . .
C1 C -0.1469(3) 0.6009(2) -0.30016(12) 0.0286(6) Uani 1 1 d . . . . .
H1 H -0.1624 0.5782 -0.3383 0.034 Uiso 1 1 calc R . . . .
C2 C -0.1703(3) 0.6890(2) -0.27731(12) 0.0267(6) Uani 1 1 d . . . . .
H2 H -0.2020 0.7252 -0.2994 0.032 Uiso 1 1 calc R . . . .
C3 C -0.1473(2) 0.72490(19) -0.22159(11) 0.0206(5) Uani 1 1 d . . . . .
C4 C -0.1010(2) 0.66760(19) -0.19160(11) 0.0206(5) Uani 1 1 d . . . . .
H4 H -0.0838 0.6890 -0.1535 0.025 Uiso 1 1 calc R . . . .
C5 C -0.0804(2) 0.57928(19) -0.21760(11) 0.0205(5) Uani 1 1 d . . . . .
C6 C -0.1739(2) 0.81810(19) -0.19420(11) 0.0215(5) Uani 1 1 d . . . . .
C7 C -0.2595(2) 0.8594(2) -0.21498(12) 0.0238(6) Uani 1 1 d . . . . .
H7 H -0.2990 0.8281 -0.2476 0.029 Uiso 1 1 calc R . . . .
C8 C -0.2871(2) 0.9450(2) -0.18863(13) 0.0265(6) Uani 1 1 d . . . . .
H8 H -0.3452 0.9730 -0.2026 0.032 Uiso 1 1 calc R . . . .
C9 C -0.2277(2) 0.9887(2) -0.14126(13) 0.0256(6) Uani 1 1 d . . . . .
C10 C -0.1413(3) 0.9511(2) -0.11983(13) 0.0276(6) Uani 1 1 d . . . . .
H10 H -0.1012 0.9836 -0.0877 0.033 Uiso 1 1 calc R . . . .
C11 C -0.1149(2) 0.8649(2) -0.14638(12) 0.0248(6) Uani 1 1 d . . . . .
H11 H -0.0566 0.8373 -0.1321 0.030 Uiso 1 1 calc R . . . .
C12 C -0.0347(2) 0.51599(19) -0.18657(11) 0.0201(5) Uani 1 1 d . . . . .
C13 C 0.0210(2) 0.54787(19) -0.13587(11) 0.0212(5) Uani 1 1 d . . . . .
H13 H 0.0330 0.6117 -0.1215 0.025 Uiso 1 1 calc R . . . .
C14 C 0.0435(3) 0.4002(2) -0.13000(12) 0.0287(6) Uani 1 1 d . . . . .
H14 H 0.0707 0.3574 -0.1112 0.034 Uiso 1 1 calc R . . . .
C15 C -0.0104(3) 0.3700(2) -0.18047(13) 0.0303(7) Uani 1 1 d . . . . .
H15 H -0.0192 0.3062 -0.1957 0.036 Uiso 1 1 calc R . . . .
C16 C 0.3799(3) 0.4494(2) 0.25036(12) 0.0269(6) Uani 1 1 d . . . . .
H16 H 0.3888 0.4681 0.2890 0.032 Uiso 1 1 calc R . . . .
C17 C 0.4099(2) 0.3637(2) 0.22563(12) 0.0256(6) Uani 1 1 d . . . . .
H17 H 0.4384 0.3250 0.2470 0.031 Uiso 1 1 calc R . . . .
C18 C 0.3980(2) 0.3345(2) 0.16899(11) 0.0215(5) Uani 1 1 d . . . . .
C19 C 0.3567(2) 0.39549(19) 0.14003(11) 0.0212(5) Uani 1 1 d . . . . .
H19 H 0.3484 0.3790 0.1013 0.025 Uiso 1 1 calc R . . . .
C20 C 0.3280(2) 0.48022(19) 0.16818(11) 0.0199(5) Uani 1 1 d . . . . .
C21 C 0.4259(2) 0.2425(2) 0.14015(12) 0.0225(5) Uani 1 1 d . . . . .
C22 C 0.5097(2) 0.1994(2) 0.16079(13) 0.0267(6) Uani 1 1 d . . . . .
H22 H 0.5510 0.2306 0.1929 0.032 Uiso 1 1 calc R . . . .
C23 C 0.5334(3) 0.1120(2) 0.13514(13) 0.0291(6) Uani 1 1 d . . . . .
H23 H 0.5905 0.0829 0.1492 0.035 Uiso 1 1 calc R . . . .
C24 C 0.4718(3) 0.0681(2) 0.08851(13) 0.0262(6) Uani 1 1 d . . . . .
C25 C 0.3887(3) 0.1088(2) 0.06664(13) 0.0273(6) Uani 1 1 d . . . . .
H25 H 0.3482 0.0773 0.0344 0.033 Uiso 1 1 calc R . . . .
C26 C 0.3658(2) 0.1962(2) 0.09268(12) 0.0255(6) Uani 1 1 d . . . . .
H26 H 0.3089 0.2250 0.0782 0.031 Uiso 1 1 calc R . . . .
C27 C 0.2835(2) 0.54676(19) 0.13937(11) 0.0199(5) Uani 1 1 d . . . . .
C28 C 0.2317(2) 0.51892(19) 0.08728(11) 0.0224(5) Uani 1 1 d . . . . .
H28 H 0.2258 0.4559 0.0698 0.027 Uiso 1 1 calc R . . . .
C29 C 0.1992(3) 0.6671(2) 0.08723(12) 0.0307(7) Uani 1 1 d . . . . .
H29 H 0.1708 0.7113 0.0698 0.037 Uiso 1 1 calc R . . . .
C30 C 0.2498(3) 0.6947(2) 0.13918(12) 0.0289(6) Uani 1 1 d . . . . .
H30 H 0.2548 0.7577 0.1567 0.035 Uiso 1 1 calc R . . . .
C31 C 0.6030(2) 1.0948(2) 0.47808(12) 0.0242(6) Uani 1 1 d . . . . .
H31 H 0.6609 1.1235 0.5028 0.029 Uiso 1 1 calc R . . . .
C32 C 0.5171(2) 1.1459(2) 0.46980(12) 0.0252(6) Uani 1 1 d . . . . .
H32 H 0.5176 1.2085 0.4877 0.030 Uiso 1 1 calc R . . . .
C33 C 0.4302(2) 1.1042(2) 0.43488(12) 0.0229(5) Uani 1 1 d . . . . .
C34 C 0.4349(2) 1.0126(2) 0.40969(11) 0.0223(5) Uani 1 1 d . . . . .
H34 H 0.3765 0.9815 0.3862 0.027 Uiso 1 1 calc R . . . .
C35 C 0.5246(2) 0.9664(2) 0.41872(11) 0.0210(5) Uani 1 1 d . . . . .
C36 C 0.3347(2) 1.1544(2) 0.42549(13) 0.0258(6) Uani 1 1 d . . . . .
C37 C 0.3057(3) 1.2277(2) 0.46598(14) 0.0308(7) Uani 1 1 d . . . . .
H37 H 0.3504 1.2477 0.4986 0.037 Uiso 1 1 calc R . . . .
C38 C 0.2132(3) 1.2712(2) 0.45914(16) 0.0368(8) Uani 1 1 d . . . . .
H38 H 0.1935 1.3208 0.4867 0.044 Uiso 1 1 calc R . . . .
C39 C 0.1505(3) 1.2408(2) 0.41133(16) 0.0342(7) Uani 1 1 d . . . . .
C40 C 0.1770(3) 1.1705(2) 0.36983(15) 0.0325(7) Uani 1 1 d . . . . .
H40 H 0.1326 1.1522 0.3370 0.039 Uiso 1 1 calc R . . . .
C41 C 0.2701(2) 1.1270(2) 0.37697(13) 0.0274(6) Uani 1 1 d . . . . .
H41 H 0.2899 1.0785 0.3488 0.033 Uiso 1 1 calc R . . . .
C42 C 0.5329(2) 0.8689(2) 0.39064(11) 0.0215(5) Uani 1 1 d . . . . .
C43 C 0.4652(2) 0.8277(2) 0.34540(12) 0.0256(6) Uani 1 1 d . . . . .
H43 H 0.4139 0.8629 0.3319 0.031 Uiso 1 1 calc R . . . .
C44 C 0.5446(3) 0.6933(2) 0.34000(13) 0.0284(6) Uani 1 1 d . . . . .
H44 H 0.5499 0.6305 0.3237 0.034 Uiso 1 1 calc R . . . .
C45 C 0.6142(2) 0.7361(2) 0.38408(13) 0.0288(6) Uani 1 1 d . . . . .
H45 H 0.6685 0.7020 0.3962 0.035 Uiso 1 1 calc R . . . .
C46 C 0.9298(2) 0.96448(18) 0.56175(11) 0.0194(5) Uani 1 1 d . . . . .
H46 H 0.8810 1.0066 0.5785 0.023 Uiso 1 1 calc R . . . .
C47 C 1.0201(2) 0.95154(19) 0.59253(11) 0.0221(5) Uani 1 1 d . . . . .
H47 H 1.0327 0.9848 0.6293 0.027 Uiso 1 1 calc R . . . .
C48 C 1.0922(2) 0.88937(19) 0.56908(11) 0.0205(5) Uani 1 1 d . . . . .
C49 C 1.0705(2) 0.84516(19) 0.51430(11) 0.0193(5) Uani 1 1 d . . . . .
H49 H 1.1187 0.8033 0.4965 0.023 Uiso 1 1 calc R . . . .
C50 C 0.9789(2) 0.86213(18) 0.48574(11) 0.0188(5) Uani 1 1 d . . . . .
C51 C 0.9553(2) 0.81648(18) 0.42721(11) 0.0201(5) Uani 1 1 d . . . . .
C52 C 1.0215(3) 0.7530(2) 0.39991(12) 0.0271(6) Uani 1 1 d . . . . .
H52 H 1.0837 0.7394 0.4190 0.033 Uiso 1 1 calc R . . . .
C53 C 0.9129(2) 0.7314(2) 0.32214(12) 0.0264(6) Uani 1 1 d . . . . .
H53 H 0.8948 0.7014 0.2851 0.032 Uiso 1 1 calc R . . . .
C54 C 0.8473(2) 0.7964(2) 0.34864(12) 0.0273(6) Uani 1 1 d . . . . .
H54 H 0.7864 0.8113 0.3291 0.033 Uiso 1 1 calc R . . . .
C55 C 1.1895(2) 0.8702(2) 0.59965(11) 0.0230(6) Uani 1 1 d . . . . .
C56 C 1.2441(2) 0.9394(2) 0.63962(12) 0.0266(6) Uani 1 1 d . . . . .
H56 H 1.2164 0.9981 0.6488 0.032 Uiso 1 1 calc R . . . .
C57 C 1.3385(3) 0.9229(3) 0.66604(12) 0.0311(7) Uani 1 1 d . . . . .
H57 H 1.3767 0.9701 0.6927 0.037 Uiso 1 1 calc R . . . .
C58 C 1.3756(2) 0.8372(3) 0.65286(13) 0.0316(7) Uani 1 1 d . . . . .
C59 C 1.3228(3) 0.7663(2) 0.61476(14) 0.0316(7) Uani 1 1 d . . . . .
H59 H 1.3496 0.7072 0.6072 0.038 Uiso 1 1 calc R . . . .
C60 C 1.2290(2) 0.7836(2) 0.58763(13) 0.0272(6) Uani 1 1 d . . . . .
H60 H 1.1919 0.7360 0.5608 0.033 Uiso 1 1 calc R . . . .
C61 C 1.2864(10) 0.5476(6) 0.4493(3) 0.087(3) Uani 0.4 1 d D U P B 2
C62 C 1.3666(5) 0.5514(4) 0.4377(2) 0.0587(15) Uani 0.6 1 d D U P A 1
S3 S 0.3147(5) 0.4131(4) -0.2292(2) 0.0593(12) Uani 0.25 1 d D U P D 2
F10 F 0.2088(10) 0.5499(9) -0.2011(6) 0.064(3) Uani 0.25 1 d D U P D 2
F11 F 0.3316(14) 0.5522(11) -0.1463(6) 0.091(3) Uani 0.25 1 d D U P D 2
F12 F 0.3585(9) 0.5815(9) -0.2241(6) 0.074(3) Uani 0.25 1 d D U P D 2
O18 O 0.4267(12) 0.3997(17) -0.2147(9) 0.066(5) Uani 0.25 1 d D U P D 2
O19 O 0.2437(11) 0.3619(10) -0.2017(6) 0.071(4) Uani 0.25 1 d D . P D 2
O20 O 0.2879(12) 0.4035(11) -0.2866(5) 0.072(4) Uani 0.25 1 d D . P D 2
C84 C 0.3075(11) 0.5284(8) -0.1987(6) 0.068(3) Uani 0.25 1 d D U P D 2
S4 S -0.06736(7) 0.70741(5) -0.01101(3) 0.02714(15) Uani 1 1 d . . . . .
F16 F -0.0336(2) 0.88506(16) 0.00915(12) 0.0617(7) Uani 1 1 d . . . . .
F17 F -0.0388(3) 0.83090(19) 0.08105(10) 0.0668(8) Uani 1 1 d . . . . .
F18 F -0.1833(2) 0.84168(19) 0.03395(12) 0.0678(8) Uani 1 1 d . . . . .
O21 O -0.12747(18) 0.70693(17) -0.06138(9) 0.0315(5) Uani 1 1 d . . . . .
O22 O -0.1133(2) 0.64837(18) 0.01977(10) 0.0430(6) Uani 1 1 d . . . . .
O23 O 0.0464(2) 0.70364(17) -0.01425(10) 0.0380(6) Uani 1 1 d . . . . .
C83 C -0.0817(4) 0.8230(3) 0.03072(16) 0.0462(9) Uani 1 1 d . . . . .
S2 S 0.33621(10) 0.39818(9) -0.20395(6) 0.0363(3) Uani 0.75 1 d D U P E 1
F7 F 0.1921(4) 0.5046(4) -0.2277(2) 0.0907(15) Uani 0.75 1 d . U P E 1
F8 F 0.3371(5) 0.5770(3) -0.1753(3) 0.0914(14) Uani 0.75 1 d . U P E 1
F9 F 0.3457(3) 0.5172(4) -0.2630(2) 0.0827(13) Uani 0.75 1 d . U P E 1
O15 O 0.4502(4) 0.4053(4) -0.1971(3) 0.0504(13) Uani 0.75 1 d . . P E 1
O16 O 0.2843(3) 0.3944(3) -0.15474(15) 0.0456(9) Uani 0.75 1 d . . P E 1
O17 O 0.2912(3) 0.3348(3) -0.25057(16) 0.0559(11) Uani 0.75 1 d . . P E 1
C85 C 0.2966(5) 0.4998(5) -0.2192(3) 0.0629(14) Uani 0.75 1 d D U P E 1
S5 S 0.19429(6) 0.86291(5) 0.28713(3) 0.02694(15) Uani 1 1 d . . . . .
F13 F 0.09140(19) 0.99728(14) 0.26289(10) 0.0469(5) Uani 1 1 d . . . . .
F14 F -0.00890(17) 0.87932(19) 0.26509(12) 0.0599(7) Uani 1 1 d . . . . .
F15 F 0.0884(2) 0.87745(16) 0.19744(9) 0.0467(5) Uani 1 1 d . . . . .
O24 O 0.2874(2) 0.9030(2) 0.26983(14) 0.0499(7) Uani 1 1 d . . . . .
O25 O 0.1770(3) 0.89592(18) 0.34350(10) 0.0509(8) Uani 1 1 d . . . . .
O26 O 0.1785(2) 0.76561(15) 0.26738(9) 0.0324(5) Uani 1 1 d . . . . .
C79 C 0.0859(3) 0.9064(2) 0.25114(15) 0.0337(7) Uani 1 1 d . . . . .
O29 O 0.8165(3) 0.62225(19) 0.41787(13) 0.0507(7) Uani 1 1 d . U . . .
C69 C 0.9738(9) 0.5450(9) 0.4302(6) 0.109(4) Uani 0.6 1 d D U P F 1
H69A H 0.9916 0.4811 0.4190 0.163 Uiso 0.6 1 calc R . P F 1
H69B H 1.0220 0.5830 0.4143 0.163 Uiso 0.6 1 calc R . P F 1
H69C H 0.9818 0.5649 0.4701 0.163 Uiso 0.6 1 calc R . P F 1
C70 C 0.8595(7) 0.5542(6) 0.4105(4) 0.062(2) Uani 0.6 1 d D U P F 1
C71 C 0.8427(14) 0.4779(9) 0.3610(6) 0.139(7) Uani 0.6 1 d D U P F 1
H71A H 0.8885 0.4287 0.3650 0.208 Uiso 0.6 1 calc R . P F 1
H71B H 0.7677 0.4550 0.3566 0.208 Uiso 0.6 1 calc R . P F 1
H71C H 0.8607 0.5000 0.3289 0.208 Uiso 0.6 1 calc R . P F 1
C72 C 0.7105(15) 0.4860(11) 0.3950(9) 0.129(8) Uani 0.4 1 d D U P F 2
H72A H 0.7182 0.4233 0.3747 0.193 Uiso 0.4 1 calc R . P F 2
H72B H 0.6962 0.4861 0.4328 0.193 Uiso 0.4 1 calc R . P F 2
H72C H 0.6510 0.5118 0.3780 0.193 Uiso 0.4 1 calc R . P F 2
C73 C 0.8118(10) 0.5425(8) 0.3945(5) 0.059(3) Uani 0.4 1 d D U P F 2
C74 C 0.9141(14) 0.5019(9) 0.3736(8) 0.082(4) Uani 0.4 1 d D U P F 2
H74A H 0.8993 0.4374 0.3557 0.123 Uiso 0.4 1 calc R . P F 2
H74B H 0.9415 0.5347 0.3475 0.123 Uiso 0.4 1 calc R . P F 2
H74C H 0.9674 0.5075 0.4043 0.123 Uiso 0.4 1 calc R . P F 2
O30 O 0.5144(3) 0.6103(3) -0.02942(15) 0.0550(10) Uani 0.75 1 d D U P G 1
O31 O 0.5968(12) 0.5662(10) -0.0171(6) 0.069(3) Uani 0.25 1 d D U P H 2
C75 C 0.6385(4) 0.7086(4) 0.0339(2) 0.0692(14) Uani 1 1 d D U . . .
H75A H 0.6417 0.7362 0.0731 0.104 Uiso 0.75 1 calc R . P I 1
H75B H 0.6991 0.6704 0.0257 0.104 Uiso 0.75 1 calc R . P I 1
H75C H 0.6414 0.7569 0.0137 0.104 Uiso 0.75 1 calc R . P I 1
H75D H 0.6160 0.7544 0.0647 0.104 Uiso 0.25 1 calc R . P J 2
H75E H 0.7113 0.6927 0.0423 0.104 Uiso 0.25 1 calc R . P J 2
H75F H 0.6365 0.7334 0.0013 0.104 Uiso 0.25 1 calc R . P J 2
C76 C 0.561(3) 0.6216(19) 0.0236(17) 0.150(16) Uani 0.25 1 d D U P H 2
C77 C 0.5369(4) 0.6517(4) 0.0175(2) 0.0461(13) Uani 0.75 1 d D U P G 1
C78 C 0.4656(5) 0.6460(5) 0.0620(2) 0.094(2) Uani 1 1 d D U . . .
H78A H 0.4975 0.6839 0.0966 0.140 Uiso 0.75 1 calc R . P H 1
H78B H 0.3957 0.6679 0.0536 0.140 Uiso 0.75 1 calc R . P H 1
H78C H 0.4567 0.5826 0.0651 0.140 Uiso 0.75 1 calc R . P H 1
H78D H 0.4850 0.7028 0.0893 0.140 Uiso 0.25 1 calc R . P H 2
H78E H 0.4013 0.6538 0.0400 0.140 Uiso 0.25 1 calc R . P H 2
H78F H 0.4515 0.5966 0.0804 0.140 Uiso 0.25 1 calc R . P H 2
O28 O 1.3264(4) 1.1224(3) 0.72744(15) 0.0817(13) Uani 1 1 d . . . . .
C66 C 1.2604(4) 1.1534(4) 0.8148(3) 0.0747(16) Uani 1 1 d . . . . .
H66A H 1.2658 1.2152 0.8381 0.112 Uiso 1 1 calc GR . . . .
H66B H 1.2681 1.1090 0.8374 0.112 Uiso 1 1 calc GR . . . .
H66C H 1.1907 1.1423 0.7942 0.112 Uiso 1 1 calc GR . . . .
C67 C 1.3462(4) 1.1439(3) 0.77628(19) 0.0560(12) Uani 1 1 d . . . . .
C68 C 1.4578(4) 1.1639(5) 0.8006(2) 0.0727(16) Uani 1 1 d . . . . .
H68A H 1.5073 1.1364 0.7738 0.109 Uiso 1 1 calc GR . . . .
H68B H 1.4664 1.1383 0.8329 0.109 Uiso 1 1 calc GR . . . .
H68C H 1.4734 1.2300 0.8113 0.109 Uiso 1 1 calc GR . . . .
O27 O 1.2940(2) 0.8547(3) 0.76967(15) 0.0712(11) Uani 1 1 d . . . . .
C63 C 1.1772(4) 0.7230(4) 0.7443(2) 0.0658(14) Uani 1 1 d . . . . .
H63A H 1.2432 0.6914 0.7371 0.099 Uiso 1 1 calc GR . . . .
H63B H 1.1284 0.7080 0.7114 0.099 Uiso 1 1 calc GR . . . .
H63C H 1.1434 0.7035 0.7741 0.099 Uiso 1 1 calc GR . . . .
C64 C 1.2026(3) 0.8228(3) 0.75999(15) 0.0467(10) Uani 1 1 d . . . . .
C65 C 1.1117(4) 0.8833(3) 0.7630(2) 0.0562(11) Uani 1 1 d . . . . .
H65A H 1.1391 0.9471 0.7725 0.084 Uiso 1 1 calc GR . . . .
H65B H 1.0653 0.8721 0.7910 0.084 Uiso 1 1 calc GR . . . .
H65C H 1.0707 0.8704 0.7276 0.084 Uiso 1 1 calc GR . . . .
O32 O 0.1226(2) 0.7669(2) -0.12428(12) 0.0470(7) Uani 1 1 d . . . . .
C80 C 0.1880(4) 0.9048(3) -0.0635(2) 0.0532(11) Uani 1 1 d . . . . .
H80A H 0.1330 0.9312 -0.0832 0.080 Uiso 1 1 calc GR . . . .
H80B H 0.2582 0.9332 -0.0669 0.080 Uiso 1 1 calc GR . . . .
H80C H 0.1734 0.9158 -0.0249 0.080 Uiso 1 1 calc GR . . . .
C81 C 0.1871(3) 0.8045(3) -0.08713(15) 0.0396(8) Uani 1 1 d . . . . .
C82 C 0.2684(3) 0.7531(3) -0.06273(18) 0.0477(10) Uani 1 1 d . . . . .
H82A H 0.2580 0.6880 -0.0802 0.072 Uiso 1 1 calc GR . . . .
H82B H 0.2601 0.7621 -0.0235 0.072 Uiso 1 1 calc GR . . . .
H82C H 0.3402 0.7754 -0.0685 0.072 Uiso 1 1 calc GR . . . .


_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
Ag1 O2 2.522(4) . ?
Ag1 N3 2.187(2) . ?
Ag1 N7 2.185(2) . ?
Ag2 N5 2.349(3) . ?
Ag2 N6 2.286(2) . ?
Ag2 N11 2.190(2) . ?
Ag3 N9 2.232(2) . ?
Ag3 N10 2.482(3) . ?
Ag3 N13 2.245(2) . ?
Ag3 N14 2.424(3) . ?
Ag4 O1 2.475(2) . ?
Ag4 N1 2.314(3) 2_665 ?
Ag4 N2 2.397(2) 2_665 ?
Ag4 N15 2.248(3) . ?
S1 O1 1.447(2) . ?
S1 O11 1.519(6) . ?
S1 O12 1.372(7) . ?
S1 O13 1.455(5) . ?
S1 O14 1.385(5) . ?
S1 C61 1.782(8) . ?
S1 C62 1.744(6) . ?
F1 C62 1.361(6) . ?
F2 C62 1.351(6) . ?
F3 C62 1.376(7) . ?
F4 C61 1.385(8) . ?
F5 C61 1.372(7) . ?
F6 C61 1.369(8) . ?
O2 H2A 0.9748 . ?
O2 H2B 0.9705 . ?
O3 N4 1.227(4) . ?
O4 N4 1.224(4) . ?
O5 N8 1.229(4) . ?
O6 N8 1.231(4) . ?
O7 N12 1.222(5) . ?
O8 N12 1.226(5) . ?
O9 N16 1.219(5) . ?
O10 N16 1.219(5) . ?
N1 Ag4 2.314(3) 2_665 ?
N1 C1 1.340(4) . ?
N1 C5 1.351(3) . ?
N2 Ag4 2.397(2) 2_665 ?
N2 C12 1.336(4) . ?
N2 C15 1.331(4) . ?
N3 C13 1.339(4) . ?
N3 C14 1.343(4) . ?
N4 C9 1.471(4) . ?
N5 C16 1.335(4) . ?
N5 C20 1.349(3) . ?
N6 C27 1.344(4) . ?
N6 C30 1.335(4) . ?
N7 C28 1.339(4) . ?
N7 C29 1.338(4) . ?
N8 C24 1.470(4) . ?
N9 C31 1.335(4) . ?
N9 C35 1.351(3) . ?
N10 C42 1.340(4) . ?
N10 C45 1.318(4) . ?
N11 C43 1.334(4) . ?
N11 C44 1.337(4) . ?
N12 C39 1.476(4) . ?
N13 C46 1.345(3) . ?
N13 C50 1.350(3) . ?
N14 C51 1.338(3) . ?
N14 C54 1.340(4) . ?
N15 C52 1.337(4) . ?
N15 C53 1.330(4) . ?
N16 C58 1.472(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(4) . ?
C3 C4 1.397(4) . ?
C3 C6 1.481(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(4) . ?
C5 C12 1.482(4) . ?
C6 C7 1.402(4) . ?
C6 C11 1.402(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(4) . ?
C9 C10 1.386(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.378(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.381(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(4) . ?
C18 C19 1.398(4) . ?
C18 C21 1.481(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(4) . ?
C20 C27 1.479(4) . ?
C21 C22 1.399(4) . ?
C21 C26 1.400(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(4) . ?
C24 C25 1.384(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.398(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.388(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.387(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.393(4) . ?
C33 C34 1.389(4) . ?
C33 C36 1.483(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(4) . ?
C35 C42 1.491(4) . ?
C36 C37 1.401(4) . ?
C36 C41 1.398(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.376(5) . ?
C39 C40 1.378(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.389(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.389(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.384(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.391(4) . ?
C48 C49 1.397(4) . ?
C48 C55 1.482(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.388(4) . ?
C50 C51 1.488(4) . ?
C51 C52 1.386(4) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.388(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.397(4) . ?
C55 C60 1.395(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.388(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.370(5) . ?
C58 C59 1.379(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.392(4) . ?
C60 H60 0.9500 . ?
S3 O18 1.467(12) . ?
S3 O19 1.459(11) . ?
S3 O20 1.441(11) . ?
S3 C84 1.744(11) . ?
F10 C84 1.296(11) . ?
F11 C84 1.303(11) . ?
F12 C84 1.303(11) . ?
S4 O21 1.439(2) . ?
S4 O22 1.433(3) . ?
S4 O23 1.440(3) . ?
S4 C83 1.843(4) . ?
F16 C83 1.327(5) . ?
F17 C83 1.329(5) . ?
F18 C83 1.324(5) . ?
S2 O15 1.429(5) . ?
S2 O16 1.448(4) . ?
S2 O17 1.407(4) . ?
S2 C85 1.750(6) . ?
F7 C85 1.325(8) . ?
F8 C85 1.461(10) . ?
F9 C85 1.369(7) . ?
S5 O24 1.430(3) . ?
S5 O25 1.430(3) . ?
S5 O26 1.439(2) . ?
S5 C79 1.822(4) . ?
F13 C79 1.334(4) . ?
F14 C79 1.334(4) . ?
F15 C79 1.329(4) . ?
O29 C70 1.164(8) . ?
O29 C73 1.210(11) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 C70 1.516(9) . ?
C70 C71 1.491(9) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C73 1.503(10) . ?
C73 C74 1.519(9) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
O30 C77 1.216(7) . ?
O31 C76 1.284(16) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 H75D 0.9800 . ?
C75 H75E 0.9800 . ?
C75 H75F 0.9800 . ?
C75 C76 1.560(15) . ?
C75 C77 1.489(7) . ?
C76 C78 1.593(14) . ?
C77 C78 1.494(7) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 H78D 0.9800 . ?
C78 H78E 0.9800 . ?
C78 H78F 0.9800 . ?
O28 C67 1.209(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C67 1.483(8) . ?
C67 C68 1.488(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
O27 C64 1.214(5) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C63 C64 1.482(7) . ?
C64 C65 1.489(6) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
O32 C81 1.219(4) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C80 C81 1.495(6) . ?
C81 C82 1.497(6) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?

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
N3 Ag1 O2 95.67(11) . . ?
N7 Ag1 O2 90.27(11) . . ?
N7 Ag1 N3 173.87(10) . . ?
N6 Ag2 N5 72.44(8) . . ?
N11 Ag2 N5 124.53(9) . . ?
N11 Ag2 N6 150.03(10) . . ?
N9 Ag3 N10 71.41(8) . . ?
N9 Ag3 N13 148.29(8) . . ?
N9 Ag3 N14 135.35(8) . . ?
N13 Ag3 N10 137.17(8) . . ?
N13 Ag3 N14 71.56(8) . . ?
N14 Ag3 N10 84.16(8) . . ?
N1 Ag4 O1 90.88(8) 2_665 . ?
N1 Ag4 N2 70.81(8) 2_665 2_665 ?
N2 Ag4 O1 139.14(9) 2_665 . ?
N15 Ag4 O1 111.28(9) . . ?
N15 Ag4 N1 133.66(10) . 2_665 ?
N15 Ag4 N2 107.51(9) . 2_665 ?
O1 S1 O11 112.7(3) . . ?
O1 S1 O13 111.0(3) . . ?
O1 S1 C61 105.1(3) . . ?
O1 S1 C62 102.7(2) . . ?
O11 S1 C61 95.2(5) . . ?
O12 S1 O1 121.8(3) . . ?
O12 S1 O11 110.6(4) . . ?
O12 S1 C61 107.8(5) . . ?
O13 S1 C62 105.7(3) . . ?
O14 S1 O1 114.6(3) . . ?
O14 S1 O13 112.3(4) . . ?
O14 S1 C62 109.8(4) . . ?
S1 O1 Ag4 132.35(15) . . ?
Ag1 O2 H2A 113.5 . . ?
Ag1 O2 H2B 113.6 . . ?
H2A O2 H2B 105.0 . . ?
C1 N1 Ag4 122.55(19) . 2_665 ?
C1 N1 C5 117.4(3) . . ?
C5 N1 Ag4 117.55(19) . 2_665 ?
C12 N2 Ag4 114.91(18) . 2_665 ?
C15 N2 Ag4 126.18(19) . 2_665 ?
C15 N2 C12 117.2(2) . . ?
C13 N3 Ag1 122.86(19) . . ?
C13 N3 C14 117.7(2) . . ?
C14 N3 Ag1 119.40(19) . . ?
O3 N4 C9 118.3(3) . . ?
O4 N4 O3 123.5(3) . . ?
O4 N4 C9 118.2(3) . . ?
C16 N5 Ag2 123.88(19) . . ?
C16 N5 C20 117.4(3) . . ?
C20 N5 Ag2 113.10(19) . . ?
C27 N6 Ag2 115.71(18) . . ?
C30 N6 Ag2 126.01(19) . . ?
C30 N6 C27 117.7(2) . . ?
C28 N7 Ag1 119.87(19) . . ?
C29 N7 Ag1 121.7(2) . . ?
C29 N7 C28 117.8(2) . . ?
O5 N8 O6 123.6(3) . . ?
O5 N8 C24 118.1(3) . . ?
O6 N8 C24 118.3(3) . . ?
C31 N9 Ag3 122.38(19) . . ?
C31 N9 C35 118.0(2) . . ?
C35 N9 Ag3 119.58(19) . . ?
C42 N10 Ag3 109.53(19) . . ?
C45 N10 Ag3 128.4(2) . . ?
C45 N10 C42 117.1(3) . . ?
C43 N11 Ag2 124.0(2) . . ?
C43 N11 C44 117.2(3) . . ?
C44 N11 Ag2 118.5(2) . . ?
O7 N12 O8 124.1(3) . . ?
O7 N12 C39 118.0(4) . . ?
O8 N12 C39 117.9(4) . . ?
C46 N13 Ag3 123.08(18) . . ?
C46 N13 C50 117.6(2) . . ?
C50 N13 Ag3 119.00(17) . . ?
C51 N14 Ag3 112.67(18) . . ?
C51 N14 C54 117.5(3) . . ?
C54 N14 Ag3 128.7(2) . . ?
C52 N15 Ag4 121.6(2) . . ?
C53 N15 Ag4 121.21(19) . . ?
C53 N15 C52 117.2(3) . . ?
O9 N16 C58 118.2(3) . . ?
O10 N16 O9 123.6(3) . . ?
O10 N16 C58 118.2(3) . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.5(3) . . ?
C2 C1 H1 118.2 . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 117.0(3) . . ?
C2 C3 C6 122.4(3) . . ?
C4 C3 C6 120.5(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 122.6(3) . . ?
N1 C5 C12 116.4(2) . . ?
C4 C5 C12 121.0(2) . . ?
C7 C6 C3 120.5(2) . . ?
C11 C6 C3 120.0(3) . . ?
C11 C6 C7 119.5(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 121.0 . . ?
C7 C8 C9 118.1(3) . . ?
C9 C8 H8 121.0 . . ?
C8 C9 N4 118.3(3) . . ?
C8 C9 C10 123.0(3) . . ?
C10 C9 N4 118.7(3) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.4(3) . . ?
C11 C10 H10 120.8 . . ?
C6 C11 H11 119.9 . . ?
C10 C11 C6 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
N2 C12 C5 117.3(2) . . ?
N2 C12 C13 121.1(3) . . ?
C13 C12 C5 121.6(2) . . ?
N3 C13 C12 120.9(3) . . ?
N3 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
N3 C14 H14 119.7 . . ?
N3 C14 C15 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
N2 C15 C14 122.4(3) . . ?
N2 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N5 C16 H16 118.2 . . ?
N5 C16 C17 123.7(3) . . ?
C17 C16 H16 118.2 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 117.2(3) . . ?
C17 C18 C21 122.0(3) . . ?
C19 C18 C21 120.8(2) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19 120.2 . . ?
N5 C20 C19 122.7(3) . . ?
N5 C20 C27 115.8(2) . . ?
C19 C20 C27 121.6(2) . . ?
C22 C21 C18 120.8(3) . . ?
C22 C21 C26 119.1(3) . . ?
C26 C21 C18 120.1(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.9 . . ?
C22 C23 C24 118.3(3) . . ?
C24 C23 H23 120.9 . . ?
C23 C24 N8 118.8(3) . . ?
C25 C24 N8 118.8(3) . . ?
C25 C24 C23 122.4(3) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 C24 118.7(3) . . ?
C26 C25 H25 120.6 . . ?
C21 C26 H26 119.8 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.8 . . ?
N6 C27 C20 118.2(2) . . ?
N6 C27 C28 120.3(3) . . ?
C28 C27 C20 121.5(2) . . ?
N7 C28 C27 121.6(3) . . ?
N7 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
N7 C29 H29 119.7 . . ?
N7 C29 C30 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
N6 C30 C29 122.0(3) . . ?
N6 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
N9 C31 H31 118.4 . . ?
N9 C31 C32 123.2(3) . . ?
C32 C31 H31 118.4 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.2(3) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C36 121.8(3) . . ?
C34 C33 C32 117.5(3) . . ?
C34 C33 C36 120.7(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
N9 C35 C34 121.9(3) . . ?
N9 C35 C42 117.0(2) . . ?
C34 C35 C42 121.1(2) . . ?
C37 C36 C33 120.4(3) . . ?
C41 C36 C33 120.4(3) . . ?
C41 C36 C37 119.1(3) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 C36 121.0(3) . . ?
C38 C37 H37 119.5 . . ?
C37 C38 H38 120.9 . . ?
C39 C38 C37 118.1(3) . . ?
C39 C38 H38 120.9 . . ?
C38 C39 N12 118.6(3) . . ?
C38 C39 C40 122.9(3) . . ?
C40 C39 N12 118.5(3) . . ?
C39 C40 H40 120.7 . . ?
C39 C40 C41 118.6(3) . . ?
C41 C40 H40 120.7 . . ?
C36 C41 H41 119.9 . . ?
C40 C41 C36 120.2(3) . . ?
C40 C41 H41 119.9 . . ?
N10 C42 C35 118.3(2) . . ?
N10 C42 C43 120.6(3) . . ?
C43 C42 C35 121.1(3) . . ?
N11 C43 C42 122.0(3) . . ?
N11 C43 H43 119.0 . . ?
C42 C43 H43 119.0 . . ?
N11 C44 H44 119.9 . . ?
N11 C44 C45 120.3(3) . . ?
C45 C44 H44 119.9 . . ?
N10 C45 C44 122.8(3) . . ?
N10 C45 H45 118.6 . . ?
C44 C45 H45 118.6 . . ?
N13 C46 H46 118.3 . . ?
N13 C46 C47 123.4(3) . . ?
C47 C46 H46 118.3 . . ?
C46 C47 H47 120.3 . . ?
C46 C47 C48 119.3(2) . . ?
C48 C47 H47 120.3 . . ?
C47 C48 C49 117.3(2) . . ?
C47 C48 C55 122.6(2) . . ?
C49 C48 C55 120.1(3) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.2(3) . . ?
C50 C49 H49 119.9 . . ?
N13 C50 C49 122.0(2) . . ?
N13 C50 C51 117.1(2) . . ?
C49 C50 C51 120.9(2) . . ?
N14 C51 C50 118.2(2) . . ?
N14 C51 C52 120.5(2) . . ?
C52 C51 C50 121.3(2) . . ?
N15 C52 C51 122.1(3) . . ?
N15 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
N15 C53 H53 119.4 . . ?
N15 C53 C54 121.2(3) . . ?
C54 C53 H53 119.4 . . ?
N14 C54 C53 121.4(3) . . ?
N14 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C56 C55 C48 120.4(3) . . ?
C60 C55 C48 120.2(3) . . ?
C60 C55 C56 119.4(3) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.4(3) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 120.7 . . ?
C58 C57 C56 118.6(3) . . ?
C58 C57 H57 120.7 . . ?
C57 C58 N16 118.2(3) . . ?
C57 C58 C59 122.9(3) . . ?
C59 C58 N16 118.9(3) . . ?
C58 C59 H59 120.8 . . ?
C58 C59 C60 118.4(3) . . ?
C60 C59 H59 120.8 . . ?
C55 C60 H60 119.8 . . ?
C59 C60 C55 120.3(3) . . ?
C59 C60 H60 119.8 . . ?
F4 C61 S1 109.0(7) . . ?
F5 C61 S1 114.4(6) . . ?
F5 C61 F4 117.3(11) . . ?
F6 C61 S1 106.5(7) . . ?
F6 C61 F4 110.6(11) . . ?
F6 C61 F5 98.0(9) . . ?
F1 C62 S1 108.2(5) . . ?
F1 C62 F3 115.5(7) . . ?
F2 C62 S1 109.6(4) . . ?
F2 C62 F1 108.6(6) . . ?
F2 C62 F3 101.3(6) . . ?
F3 C62 S1 113.2(5) . . ?
O18 S3 C84 100.8(11) . . ?
O19 S3 O18 110.4(13) . . ?
O19 S3 C84 107.3(8) . . ?
O20 S3 O18 115.1(12) . . ?
O20 S3 O19 115.5(9) . . ?
O20 S3 C84 106.2(9) . . ?
F10 C84 S3 109.4(10) . . ?
F10 C84 F11 100.9(13) . . ?
F10 C84 F12 105.3(12) . . ?
F11 C84 S3 116.0(11) . . ?
F12 C84 S3 112.7(11) . . ?
F12 C84 F11 111.2(15) . . ?
O21 S4 O23 115.45(15) . . ?
O21 S4 C83 103.44(17) . . ?
O22 S4 O21 114.13(16) . . ?
O22 S4 O23 114.53(16) . . ?
O22 S4 C83 104.14(19) . . ?
O23 S4 C83 103.00(18) . . ?
F16 C83 S4 110.6(3) . . ?
F16 C83 F17 108.7(4) . . ?
F17 C83 S4 110.4(3) . . ?
F18 C83 S4 111.4(3) . . ?
F18 C83 F16 107.6(3) . . ?
F18 C83 F17 108.0(3) . . ?
O15 S2 O16 114.0(3) . . ?
O15 S2 C85 106.8(4) . . ?
O16 S2 C85 104.1(3) . . ?
O17 S2 O15 116.0(3) . . ?
O17 S2 O16 113.6(2) . . ?
O17 S2 C85 100.2(4) . . ?
F7 C85 S2 115.1(5) . . ?
F7 C85 F8 108.9(6) . . ?
F7 C85 F9 108.8(6) . . ?
F8 C85 S2 109.6(5) . . ?
F9 C85 S2 111.5(4) . . ?
F9 C85 F8 102.2(6) . . ?
O24 S5 O26 114.98(17) . . ?
O24 S5 C79 102.84(16) . . ?
O25 S5 O24 114.4(2) . . ?
O25 S5 O26 114.81(16) . . ?
O25 S5 C79 104.31(17) . . ?
O26 S5 C79 103.31(15) . . ?
F13 C79 S5 111.4(2) . . ?
F13 C79 F14 107.3(3) . . ?
F14 C79 S5 111.0(2) . . ?
F15 C79 S5 111.4(2) . . ?
F15 C79 F13 107.7(3) . . ?
F15 C79 F14 107.9(3) . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
O29 C70 C69 124.8(8) . . ?
O29 C70 C71 125.7(9) . . ?
C71 C70 C69 102.5(9) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
O29 C73 C72 118.5(10) . . ?
O29 C73 C74 117.7(11) . . ?
C72 C73 C74 123.1(12) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H75D C75 H75E 109.5 . . ?
H75D C75 H75F 109.5 . . ?
H75E C75 H75F 109.5 . . ?
C76 C75 H75D 109.5 . . ?
C76 C75 H75E 109.5 . . ?
C76 C75 H75F 109.5 . . ?
C77 C75 H75A 109.5 . . ?
C77 C75 H75B 109.5 . . ?
C77 C75 H75C 109.5 . . ?
O31 C76 C75 104.9(11) . . ?
O31 C76 C78 147.3(16) . . ?
C75 C76 C78 106.9(11) . . ?
O30 C77 C75 121.9(5) . . ?
O30 C77 C78 121.8(5) . . ?
C75 C77 C78 116.3(5) . . ?
C76 C78 H78D 109.5 . . ?
C76 C78 H78E 109.5 . . ?
C76 C78 H78F 109.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
H78D C78 H78E 109.5 . . ?
H78D C78 H78F 109.5 . . ?
H78E C78 H78F 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
O28 C67 C66 121.7(5) . . ?
O28 C67 C68 121.6(5) . . ?
C66 C67 C68 116.7(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
O27 C64 C63 121.7(4) . . ?
O27 C64 C65 120.7(5) . . ?
C63 C64 C65 117.5(4) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C81 C80 H80A 109.5 . . ?
C81 C80 H80B 109.5 . . ?
C81 C80 H80C 109.5 . . ?
O32 C81 C80 121.1(4) . . ?
O32 C81 C82 122.1(4) . . ?
C80 C81 C82 116.8(3) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_dioxane4
_database_code_depnum_ccdc_archive 'CCDC 1872467'
_audit_update_record             
;
2018-10-10 deposited with the CCDC.
2018-11-29 downloaded from the CCDC.
;
_audit_creation_date             2018-10-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C63 H40 Ag4 F9 N16 O17.02 S3, C0.83 F2.5 O2.67 S0.83, 2.75(C4 H8 O2), C H2 O0.58'
_chemical_formula_sum            'C75.84 H64 Ag4 F11.50 N16 O25.77 S3.84'
_chemical_formula_weight         2384.70
_chemical_melting_point          ?
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'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.532(3)
_cell_length_b                   15.486(4)
_cell_length_c                   25.142(6)
_cell_angle_alpha                107.193(2)
_cell_angle_beta                 83.606(3)
_cell_angle_gamma                92.800(2)
_cell_volume                     4631.5(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9567
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.698
_cell_measurement_theta_min      2.337
_shelx_estimated_absorpt_T_max   0.845
_shelx_estimated_absorpt_T_min   0.650
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0897 before and 0.0623 after correction. The Ratio of minimum to maximum transmission is 0.7941. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2380
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            67205
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.739
_diffrn_reflns_theta_min         1.635
_diffrn_ambient_temperature      99.99
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12609
_reflns_number_total             19517
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX 3 (Bruker, 2016) '
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         2.274
_refine_diff_density_min         -2.028
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1392
_refine_ls_number_reflns         19517
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0956
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+75.9345P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2000
_refine_ls_wR_factor_ref         0.2334
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C81-C80
 1.3 with sigma of 0.01
 S5-C85
 1.85 with sigma of 0.01
 F14-F15
 2 with sigma of 0.01
 S4-O33 \\sim S4-O31 \\sim S4-O30
 with sigma of 0.02
 F14-C85 \\sim F13-C85 \\sim F15-C85
 with sigma of 0.01
 S1-O14 \\sim S1-O9
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O22 \\sim O21 \\sim C68 \\sim C69 \\sim C70 \\sim C71: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O28) \\sim Ueq, Uanis(C82) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(F14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(F13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O14) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C76) = Uanis(O26)
Uanis(F14) = Uanis(C85)
Uanis(F15) = Uanis(C85)
Uanis(F14) = Uanis(F12)
Uanis(S4) = Uanis(S5)
4. Rigid body (RIGU) restrains
 N9, C31, C32
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O26, C80, C81
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F11, F12, C84
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 S4, F14
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Others
 Sof(O13)=1-FVAR(1)
 Sof(O12)=FVAR(1)
 Fixed Sof: O14(0.25) S4(0.33333) F10(0.5) F11(0.5) F12(0.5) F13(0.33333)
 F14(0.33333) F15(0.33333) O29(0.5) S5(0.5) O31(0.33333) O32(0.5) O33(0.33333)
 C84(0.5) C85(0.33333) O23(0.75) O24(0.75) C72(0.75) H72A(0.75) H72B(0.75)
 C73(0.75) H73A(0.75) H73B(0.75) C74(0.75) H74A(0.75) H74B(0.75) C75(0.75)
 H75A(0.75) H75B(0.75) O22(0.5) O21(0.5) C68(0.5) H68A(0.5) H68B(0.5) C69(0.5)
 H69A(0.5) H69B(0.5) C70(0.5) H70A(0.5) H70B(0.5) C71(0.5) H71A(0.5) H71B(0.5)
 O25(0.5) O27(0.5) C77(0.5) H77A(0.5) H77B(0.5) C78(0.5) H78A(0.5) H78B(0.5)
 C79(0.5) H79A(0.5) H79B(0.5) C83(0.5) H83A(0.5) H83B(0.5) O26(0.33333)
 O28(0.25) C76(0.25) H76A(0.25) H76B(0.25) C80(0.25) H80A(0.25) H80B(0.25)
 C81(0.25) H81A(0.25) H81B(0.25) C82(0.25) H82A(0.25) H82B(0.25)
6.a Free rotating group:
 O30(S5), O22(O21,C68,C69,C70,C71)
6.b Secondary CH2 refined with riding coordinates:
 C64(H64A,H64B), C65(H65A,H65B), C66(H66A,H66B), C67(H67A,H67B), C72(H72A,
 H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C68(H68A,H68B),
 C69(H69A,H69B), C70(H70A,H70B), C71(H71A,H71B), C77(H77A,H77B), C78(H78A,H78B),
  C79(H79A,H79B), C83(H83A,H83B), C76(H76A,H76B), C80(H80A,H80B), C81(H81A,
 H81B), C82(H82A,H82B)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
 C37(H37), C38(H38), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C49(H49), C52(H52), C53(H53), C55(H55), C56(H56), C58(H58),
 C59(H59), C60(H60)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.38085(7) 0.51940(6) 0.47398(3) 0.0507(2) Uani 1 1 d . . . . .
Ag2 Ag 0.62925(9) 0.43145(7) 0.18483(3) 0.0684(3) Uani 1 1 d . . . . .
Ag3 Ag 0.27431(6) 0.06699(5) 0.02999(3) 0.0444(2) Uani 1 1 d . . . . .
Ag4 Ag -0.12930(7) 0.34058(6) 0.23881(3) 0.0557(2) Uani 1 1 d . . . . .
S1 S 0.4212(2) 0.29179(17) 0.49659(11) 0.0490(7) Uani 1 1 d D . . . .
S2 S 0.8449(2) 0.38410(19) 0.07486(10) 0.0473(6) Uani 1 1 d . . . . .
S3 S -0.3368(2) 0.15419(18) 0.19433(11) 0.0462(6) Uani 1 1 d . . . . .
F1 F 0.3054(8) 0.1648(6) 0.4361(4) 0.117(4) Uani 1 1 d . . . . .
F2 F 0.4337(7) 0.1164(4) 0.4643(3) 0.081(2) Uani 1 1 d . . . . .
F3 F 0.4644(11) 0.1729(6) 0.3991(4) 0.142(5) Uani 1 1 d . . . . .
F4 F 0.8611(8) 0.4889(7) 0.0085(3) 0.105(3) Uani 1 1 d . . . . .
F5 F 0.8746(9) 0.5592(6) 0.0946(4) 0.104(3) Uani 1 1 d . . . . .
F6 F 0.7189(8) 0.5083(6) 0.0687(4) 0.098(3) Uani 1 1 d . . . . .
F7 F -0.3582(9) 0.0132(5) 0.2309(3) 0.099(3) Uani 1 1 d . . . . .
F8 F -0.2182(7) 0.1029(7) 0.2571(3) 0.100(3) Uani 1 1 d . . . . .
F9 F -0.3796(7) 0.1401(6) 0.2958(3) 0.083(2) Uani 1 1 d . . . . .
O34 O 0.3506(6) 0.2908(5) 0.5438(3) 0.0499(18) Uani 1 1 d . . . . .
O1 O -0.0763(11) -0.0840(7) 0.5747(6) 0.116(4) Uani 1 1 d . . . . .
O2 O 0.0676(10) -0.0869(7) 0.5149(6) 0.095(4) Uani 1 1 d . . . . .
O3 O 0.6779(9) 1.1233(6) 0.5026(4) 0.085(3) Uani 1 1 d . . . . .
O4 O 0.7674(8) 1.1687(6) 0.4365(4) 0.079(3) Uani 1 1 d . . . . .
O5 O 1.0764(7) 0.2026(8) -0.1940(4) 0.079(3) Uani 1 1 d . . . . .
O6 O 1.0823(8) 0.0581(8) -0.2255(5) 0.101(4) Uani 1 1 d . . . . .
O7 O -0.5230(7) -0.2812(6) 0.1200(4) 0.074(3) Uani 1 1 d . . . . .
O8 O -0.4840(9) -0.3692(7) 0.0357(5) 0.100(4) Uani 1 1 d . . . . .
O9 O 0.3767(12) 0.3502(7) 0.4676(4) 0.066(5) Uani 0.77(3) 1 d D U . A 1
O10 O 0.8039(6) 0.4042(6) 0.1332(3) 0.058(2) Uani 1 1 d . . . . .
O11 O -0.2972(6) 0.2442(5) 0.2183(3) 0.062(2) Uani 1 1 d . . . . .
O12 O 0.5329(10) 0.3043(13) 0.5010(9) 0.085(8) Uani 0.79(5) 1 d . . P A 1
O13 O 0.521(3) 0.261(5) 0.525(2) 0.06(2) Uani 0.21(5) 1 d . . P A 2
O14 O 0.458(4) 0.3647(16) 0.4725(12) 0.067(10) Uani 0.25 1 d D U P A 2
O15 O 0.9603(6) 0.3738(6) 0.0648(3) 0.058(2) Uani 1 1 d . . . . .
O16 O 0.7835(6) 0.3196(6) 0.0363(3) 0.065(2) Uani 1 1 d . . . . .
O17 O -0.4505(6) 0.1490(5) 0.1884(3) 0.061(2) Uani 1 1 d . . . . .
O18 O -0.2717(6) 0.0999(5) 0.1461(3) 0.0544(19) Uani 1 1 d . . . . .
N1 N 0.1489(6) 0.5020(5) 0.7272(3) 0.0398(18) Uani 1 1 d . . . . .
N2 N 0.1891(6) 0.6235(5) 0.6656(3) 0.0370(18) Uani 1 1 d . . . . .
N3 N 0.2983(6) 0.5634(5) 0.5589(3) 0.0334(17) Uani 1 1 d . . . . .
N4 N 0.0073(13) -0.0494(8) 0.5567(6) 0.082(4) Uani 1 1 d . . . . .
N5 N 0.6164(7) 0.5842(6) 0.2327(3) 0.0418(19) Uani 1 1 d . . . . .
N6 N 0.5738(6) 0.4423(5) 0.2814(3) 0.0378(18) Uani 1 1 d . . . . .
N7 N 0.4705(6) 0.4822(5) 0.3894(3) 0.0333(16) Uani 1 1 d . . . . .
N8 N 0.7136(9) 1.1121(7) 0.4538(5) 0.066(3) Uani 1 1 d . . . . .
N9 N 0.4305(6) 0.0771(5) -0.0203(3) 0.0386(17) Uani 1 1 d . U . . .
N10 N 0.3933(6) 0.1731(6) 0.0891(3) 0.0400(18) Uani 1 1 d . . . . .
N11 N 0.5194(6) 0.3227(6) 0.1379(3) 0.043(2) Uani 1 1 d . . . . .
N12 N 1.0361(9) 0.1285(10) -0.2006(5) 0.073(3) Uani 1 1 d . . . . .
N13 N 0.1250(6) -0.0136(5) 0.0409(3) 0.0362(17) Uani 1 1 d . . . . .
N14 N 0.1317(6) 0.1708(6) 0.0833(3) 0.0397(18) Uani 1 1 d . . . . .
N15 N -0.0204(7) 0.2631(5) 0.1672(3) 0.0402(19) Uani 1 1 d . . . . .
N16 N -0.4614(9) -0.3067(7) 0.0773(5) 0.063(3) Uani 1 1 d . . . . .
C1 C 0.1153(8) 0.4435(8) 0.7565(4) 0.048(3) Uani 1 1 d . . . . .
H1 H 0.106443 0.465587 0.796192 0.057 Uiso 1 1 calc R . . . .
C2 C 0.0934(8) 0.3531(8) 0.7316(5) 0.048(3) Uani 1 1 d . . . . .
H2 H 0.070140 0.314520 0.753938 0.058 Uiso 1 1 calc R . . . .
C3 C 0.1056(7) 0.3186(7) 0.6729(4) 0.041(2) Uani 1 1 d . . . . .
C4 C 0.1429(7) 0.3797(7) 0.6432(4) 0.039(2) Uani 1 1 d . . . . .
H4 H 0.154141 0.359341 0.603536 0.047 Uiso 1 1 calc R . . . .
C5 C 0.1635(7) 0.4693(6) 0.6711(4) 0.0334(19) Uani 1 1 d . . . . .
C6 C 0.0801(8) 0.2233(7) 0.6434(5) 0.048(3) Uani 1 1 d . . . . .
C7 C -0.0023(10) 0.1757(9) 0.6669(6) 0.064(3) Uani 1 1 d . . . . .
H7 H -0.041390 0.204516 0.701775 0.077 Uiso 1 1 calc R . . . .
C8 C -0.0255(10) 0.0860(9) 0.6382(7) 0.069(4) Uani 1 1 d . . . . .
H8 H -0.080295 0.053053 0.653522 0.083 Uiso 1 1 calc R . . . .
C9 C 0.0317(11) 0.0456(8) 0.5875(6) 0.068(4) Uani 1 1 d . . . . .
C10 C 0.1113(10) 0.0915(8) 0.5641(6) 0.058(3) Uani 1 1 d . . . . .
H10 H 0.149575 0.062154 0.529077 0.070 Uiso 1 1 calc R . . . .
C11 C 0.1351(9) 0.1785(7) 0.5911(4) 0.048(3) Uani 1 1 d . . . . .
H11 H 0.189659 0.210045 0.574505 0.057 Uiso 1 1 calc R . . . .
C12 C 0.2055(7) 0.5339(6) 0.6402(4) 0.0333(19) Uani 1 1 d . . . . .
C13 C 0.2601(7) 0.5053(6) 0.5865(4) 0.0317(19) Uani 1 1 d . . . . .
H13 H 0.270237 0.442471 0.569162 0.038 Uiso 1 1 calc R . . . .
C14 C 0.2800(8) 0.6521(6) 0.5845(4) 0.041(2) Uani 1 1 d . . . . .
H14 H 0.305661 0.695400 0.565940 0.049 Uiso 1 1 calc R . . . .
C15 C 0.2251(8) 0.6808(6) 0.6369(4) 0.039(2) Uani 1 1 d . . . . .
H15 H 0.212396 0.743493 0.653279 0.047 Uiso 1 1 calc R . . . .
C16 C 0.6481(8) 0.6528(8) 0.2116(4) 0.048(3) Uani 1 1 d . . . . .
H16 H 0.664280 0.638924 0.172238 0.057 Uiso 1 1 calc R . . . .
C17 C 0.6587(9) 0.7415(8) 0.2430(4) 0.049(3) Uani 1 1 d . . . . .
H17 H 0.678989 0.787046 0.225379 0.059 Uiso 1 1 calc R . . . .
C18 C 0.6390(8) 0.7638(7) 0.3020(4) 0.042(2) Uani 1 1 d . . . . .
C19 C 0.6083(7) 0.6926(6) 0.3237(4) 0.034(2) Uani 1 1 d . . . . .
H19 H 0.596059 0.704096 0.363179 0.041 Uiso 1 1 calc R . . . .
C20 C 0.5951(7) 0.6047(6) 0.2893(4) 0.034(2) Uani 1 1 d . . . . .
C21 C 0.6540(8) 0.8551(7) 0.3390(4) 0.044(2) Uani 1 1 d . . . . .
C22 C 0.7266(9) 0.9167(7) 0.3237(5) 0.053(3) Uani 1 1 d . . . . .
H22 H 0.764430 0.899874 0.287337 0.064 Uiso 1 1 calc R . . . .
C23 C 0.7455(9) 1.0012(7) 0.3595(5) 0.055(3) Uani 1 1 d . . . . .
H23 H 0.794307 1.042610 0.347949 0.066 Uiso 1 1 calc R . . . .
C24 C 0.6902(10) 1.0246(7) 0.4138(5) 0.056(3) Uani 1 1 d . . . . .
C25 C 0.6187(9) 0.9658(7) 0.4307(5) 0.048(3) Uani 1 1 d . . . . .
H25 H 0.583023 0.982285 0.467579 0.057 Uiso 1 1 calc R . . . .
C26 C 0.5986(8) 0.8813(7) 0.3932(4) 0.047(3) Uani 1 1 d . . . . .
H26 H 0.547188 0.841119 0.404292 0.057 Uiso 1 1 calc R . . . .
C27 C 0.5580(7) 0.5301(6) 0.3132(3) 0.0321(19) Uani 1 1 d . . . . .
C28 C 0.5045(7) 0.5480(6) 0.3670(4) 0.033(2) Uani 1 1 d . . . . .
H28 H 0.491885 0.609008 0.388436 0.040 Uiso 1 1 calc R . . . .
C29 C 0.4874(8) 0.3962(6) 0.3580(4) 0.039(2) Uani 1 1 d . . . . .
H29 H 0.464218 0.347725 0.372679 0.047 Uiso 1 1 calc R . . . .
C30 C 0.5385(8) 0.3786(7) 0.3043(4) 0.040(2) Uani 1 1 d . . . . .
H30 H 0.548667 0.317273 0.282739 0.048 Uiso 1 1 calc R . . . .
C31 C 0.4608(8) 0.0247(5) -0.0742(4) 0.0359(19) Uani 1 1 d . U . . .
H31 H 0.412105 -0.022847 -0.089443 0.043 Uiso 1 1 calc R . . . .
C32 C 0.5476(9) 0.0314(7) -0.1075(4) 0.050(2) Uani 1 1 d . U . . .
H32 H 0.558734 -0.007677 -0.144591 0.060 Uiso 1 1 calc R . . . .
C33 C 0.6001(7) 0.1542(6) -0.0299(4) 0.0333(19) Uani 1 1 d . . . . .
H33 H 0.650021 0.199912 -0.013595 0.040 Uiso 1 1 calc R . . . .
C34 C 0.5049(7) 0.1417(6) 0.0008(4) 0.034(2) Uani 1 1 d . . . . .
C35 C 0.6227(8) 0.0989(7) -0.0855(4) 0.040(2) Uani 1 1 d . . . . .
C36 C 0.7260(8) 0.1084(7) -0.1194(4) 0.045(2) Uani 1 1 d . . . . .
C37 C 0.7762(8) 0.1911(8) -0.1120(5) 0.049(3) Uani 1 1 d . . . . .
H37 H 0.741848 0.243492 -0.087474 0.059 Uiso 1 1 calc R . . . .
C38 C 0.8772(9) 0.1997(9) -0.1400(5) 0.057(3) Uani 1 1 d . . . . .
H38 H 0.912102 0.256989 -0.135324 0.068 Uiso 1 1 calc R . . . .
C39 C 0.9246(9) 0.1206(10) -0.1750(5) 0.057(3) Uani 1 1 d . . . . .
C40 C 0.8764(9) 0.0373(9) -0.1840(4) 0.056(3) Uani 1 1 d . . . . .
H40 H 0.911396 -0.015089 -0.208129 0.067 Uiso 1 1 calc R . . . .
C41 C 0.7748(9) 0.0311(8) -0.1570(4) 0.050(3) Uani 1 1 d . . . . .
H41 H 0.738115 -0.025668 -0.163947 0.060 Uiso 1 1 calc R . . . .
C42 C 0.4790(7) 0.1969(7) 0.0598(4) 0.042(2) Uani 1 1 d . . . . .
C43 C 0.5431(7) 0.2732(7) 0.0848(4) 0.039(2) Uani 1 1 d . . . . .
H43 H 0.603879 0.289428 0.063335 0.047 Uiso 1 1 calc R . . . .
C44 C 0.4351(8) 0.2970(7) 0.1669(4) 0.044(2) Uani 1 1 d . . . . .
H44 H 0.417569 0.330227 0.204972 0.052 Uiso 1 1 calc R . . . .
C45 C 0.3726(8) 0.2232(7) 0.1429(4) 0.044(2) Uani 1 1 d . . . . .
H45 H 0.312824 0.206975 0.164911 0.053 Uiso 1 1 calc R . . . .
C46 C 0.1167(8) -0.1043(7) 0.0166(4) 0.041(2) Uani 1 1 d . . . . .
H46 H 0.176663 -0.134048 -0.006997 0.050 Uiso 1 1 calc R . . . .
C47 C 0.0263(10) -0.1558(7) 0.0242(4) 0.051(3) Uani 1 1 d . . . . .
H47 H 0.025811 -0.219238 0.006755 0.062 Uiso 1 1 calc R . . . .
C48 C -0.0635(8) -0.1147(6) 0.0574(4) 0.036(2) Uani 1 1 d . . . . .
C49 C -0.0572(7) -0.0222(6) 0.0814(4) 0.0322(19) Uani 1 1 d . . . . .
H49 H -0.117708 0.008722 0.103713 0.039 Uiso 1 1 calc R . . . .
C50 C 0.0369(7) 0.0263(7) 0.0732(4) 0.037(2) Uani 1 1 d . . . . .
C51 C -0.1640(8) -0.1673(6) 0.0653(4) 0.037(2) Uani 1 1 d . . . . .
C52 C -0.1819(9) -0.2536(7) 0.0273(4) 0.045(2) Uani 1 1 d . . . . .
H52 H -0.126701 -0.280163 -0.001106 0.054 Uiso 1 1 calc R . . . .
C53 C -0.2782(10) -0.2994(8) 0.0310(5) 0.055(3) Uani 1 1 d . . . . .
H53 H -0.290687 -0.356386 0.004862 0.066 Uiso 1 1 calc R . . . .
C54 C -0.3575(9) -0.2599(7) 0.0743(4) 0.048(3) Uani 1 1 d . . . . .
C55 C -0.3395(8) -0.1792(7) 0.1139(4) 0.046(2) Uani 1 1 d . . . . .
H55 H -0.392465 -0.155980 0.144350 0.055 Uiso 1 1 calc R . . . .
C56 C -0.2442(8) -0.1320(7) 0.1092(4) 0.044(2) Uani 1 1 d . . . . .
H56 H -0.232784 -0.075277 0.135897 0.053 Uiso 1 1 calc R . . . .
C57 C 0.0465(8) 0.1268(6) 0.1001(4) 0.036(2) Uani 1 1 d . . . . .
C58 C -0.0303(8) 0.1723(7) 0.1434(4) 0.041(2) Uani 1 1 d . . . . .
H58 H -0.088878 0.139547 0.155907 0.049 Uiso 1 1 calc R . . . .
C59 C 0.0650(8) 0.3050(6) 0.1479(4) 0.042(2) Uani 1 1 d . . . . .
H59 H 0.072460 0.368763 0.162510 0.051 Uiso 1 1 calc R . . . .
C60 C 0.1406(8) 0.2594(7) 0.1082(4) 0.042(2) Uani 1 1 d . . . . .
H60 H 0.202043 0.291510 0.097841 0.051 Uiso 1 1 calc R . . . .
C61 C 0.4074(11) 0.1798(7) 0.4453(5) 0.055(3) Uani 1 1 d . . . . .
C62 C 0.8253(12) 0.4892(10) 0.0606(5) 0.072(4) Uani 1 1 d . . . . .
C63 C -0.3222(11) 0.1004(9) 0.2463(5) 0.067(4) Uani 1 1 d . . . . .
S4 S 0.163(2) 0.2676(12) 0.2645(9) 0.041(3) Uani 0.3333 1 d D U P B 2
F10 F 0.2472(11) 0.2784(10) 0.3585(5) 0.064(4) Uani 0.5 1 d . . P B 1
F11 F 0.3309(12) 0.1884(11) 0.2861(6) 0.076(4) Uani 0.5 1 d . U P B 1
F12 F 0.1953(17) 0.1477(18) 0.3223(9) 0.095(4) Uani 0.5 1 d . U P B 1
F13 F 0.130(3) 0.299(2) 0.3791(15) 0.132(11) Uani 0.3333 1 d D U P B 2
F14 F 0.157(2) 0.155(3) 0.3340(14) 0.095(4) Uani 0.3333 1 d D U P B 2
F15 F 0.020(2) 0.2015(19) 0.3209(10) 0.095(4) Uani 0.3333 1 d D . P B 2
O29 O 0.0607(18) 0.2793(16) 0.2955(6) 0.086(7) Uani 0.5 1 d . . P B 1
O30 O 0.1588(6) 0.1833(5) 0.2200(3) 0.061(2) Uani 1 1 d D . . . .
S5 S 0.1562(13) 0.2558(7) 0.2718(5) 0.041(3) Uani 0.5 1 d DG . P B 1
O31 O 0.0920(18) 0.3452(14) 0.2766(8) 0.048(5) Uani 0.3333 1 d D . P B 2
O32 O 0.2181(17) 0.3251(11) 0.2571(6) 0.067(5) Uani 0.5 1 d . . P B 1
O33 O 0.267(2) 0.305(2) 0.2825(13) 0.078(8) Uani 0.3333 1 d D U P B 2
C84 C 0.236(2) 0.217(2) 0.3125(10) 0.063(5) Uani 0.5 1 d . U P B 1
C85 C 0.117(3) 0.232(2) 0.3334(16) 0.095(4) Uani 0.3333 1 d D . P B 2
O19 O 0.1299(8) 0.6450(8) 0.3472(4) 0.088(3) Uani 1 1 d . . . . .
O20 O 0.2482(7) 0.5784(6) 0.4153(4) 0.071(3) Uani 1 1 d . . . . .
C64 C 0.1528(14) 0.7009(12) 0.4003(6) 0.105(6) Uani 1 1 d . . . . .
H64A H 0.092678 0.697079 0.428635 0.126 Uiso 1 1 calc R . . . .
H64B H 0.160624 0.764474 0.399625 0.126 Uiso 1 1 calc R . . . .
C65 C 0.2547(14) 0.6715(10) 0.4157(7) 0.098(6) Uani 1 1 d . . . . .
H65A H 0.315457 0.679908 0.388837 0.117 Uiso 1 1 calc R . . . .
H65B H 0.268816 0.710007 0.453441 0.117 Uiso 1 1 calc R . . . .
C66 C 0.1229(13) 0.5518(14) 0.3475(7) 0.105(7) Uani 1 1 d . . . . .
H66A H 0.107530 0.512868 0.310056 0.126 Uiso 1 1 calc R . . . .
H66B H 0.062543 0.544340 0.374867 0.126 Uiso 1 1 calc R . . . .
C67 C 0.2219(11) 0.5226(9) 0.3620(6) 0.076(4) Uani 1 1 d . . . . .
H67A H 0.213284 0.459066 0.362807 0.091 Uiso 1 1 calc R . . . .
H67B H 0.281379 0.525427 0.333121 0.091 Uiso 1 1 calc R . . . .
O23 O 0.2380(13) 0.6172(7) 0.1702(7) 0.099(5) Uani 0.75 1 d . . P . .
O24 O 0.3055(10) 0.4418(8) 0.1409(6) 0.078(4) Uani 0.75 1 d . . P . .
C72 C 0.1893(13) 0.5628(9) 0.1943(8) 0.068(5) Uani 0.75 1 d . . P . .
H72A H 0.130657 0.530299 0.172638 0.082 Uiso 0.75 1 calc R . P . .
H72B H 0.157955 0.596094 0.232359 0.082 Uiso 0.75 1 calc R . P . .
C73 C 0.2741(15) 0.4952(13) 0.1974(7) 0.073(5) Uani 0.75 1 d . . P . .
H73A H 0.337060 0.528140 0.214774 0.087 Uiso 0.75 1 calc R . P . .
H73B H 0.242993 0.455869 0.220084 0.087 Uiso 0.75 1 calc R . P . .
C74 C 0.3517(13) 0.4976(9) 0.1110(7) 0.055(4) Uani 0.75 1 d . . P . .
H74A H 0.375699 0.462293 0.072098 0.066 Uiso 0.75 1 calc R . P . .
H74B H 0.414181 0.530885 0.128663 0.066 Uiso 0.75 1 calc R . P . .
C75 C 0.264(2) 0.5623(15) 0.1120(10) 0.108(8) Uani 0.75 1 d . . P . .
H75A H 0.288681 0.601748 0.088255 0.130 Uiso 0.75 1 calc R . P . .
H75B H 0.199213 0.528118 0.097297 0.130 Uiso 0.75 1 calc R . P . .
O22 O 0.0741(10) 0.4164(11) 0.5309(4) 0.070(4) Uani 0.5 1 d . U P C -1
O21 O -0.0349(10) 0.4267(11) 0.4404(4) 0.065(4) Uani 0.5 1 d G U P C -1
C68 C -0.0540(14) 0.4906(11) 0.4942(5) 0.065(5) Uani 0.5 1 d G U P C -1
H68A H -0.116102 0.469981 0.515607 0.078 Uiso 0.5 1 calc R . P C -1
H68B H -0.071636 0.549682 0.490042 0.078 Uiso 0.5 1 calc R . P C -1
C69 C 0.0447(15) 0.5013(9) 0.5262(5) 0.068(5) Uani 0.5 1 d G U P C -1
H69A H 0.105275 0.526637 0.506333 0.082 Uiso 0.5 1 calc R . P C -1
H69B H 0.029208 0.544087 0.563989 0.082 Uiso 0.5 1 calc R . P C -1
C70 C 0.0932(10) 0.3525(10) 0.4770(5) 0.077(5) Uani 0.5 1 d G U P C -1
H70A H 0.110841 0.293371 0.481148 0.092 Uiso 0.5 1 calc R . P C -1
H70B H 0.155256 0.373093 0.455593 0.092 Uiso 0.5 1 calc R . P C -1
C71 C -0.0056(12) 0.3417(9) 0.4451(5) 0.071(5) Uani 0.5 1 d G U P C -1
H71A H 0.009956 0.298947 0.407224 0.085 Uiso 0.5 1 calc R . P C -1
H71B H -0.066098 0.316405 0.464887 0.085 Uiso 0.5 1 calc R . P C -1
O25 O 0.3894(11) 0.8146(10) 0.3376(6) 0.049(4) Uani 0.5 1 d . . P D 1
O27 O 0.277(2) 0.9044(16) 0.2782(9) 0.066(6) Uani 0.5 1 d . . P D 1
C77 C 0.330(3) 0.953(2) 0.3286(10) 0.052(8) Uani 0.5 1 d . . P D 1
H77A H 0.404660 0.969950 0.317404 0.063 Uiso 0.5 1 calc R . P D 1
H77B H 0.291124 1.009616 0.348842 0.063 Uiso 0.5 1 calc R . P D 1
C78 C 0.3306(17) 0.8971(15) 0.3640(9) 0.055(6) Uani 0.5 1 d . . P D 1
H78A H 0.255586 0.881452 0.375160 0.066 Uiso 0.5 1 calc R . P D 1
H78B H 0.363209 0.931058 0.398406 0.066 Uiso 0.5 1 calc R . P D 1
C79 C 0.3434(18) 0.7698(16) 0.2877(9) 0.050(6) Uani 0.5 1 d . . P D 1
H79A H 0.271268 0.746882 0.297887 0.060 Uiso 0.5 1 calc R . P D 1
H79B H 0.387700 0.716723 0.267244 0.060 Uiso 0.5 1 calc R . P D 1
C83 C 0.332(3) 0.8234(16) 0.2493(10) 0.051(6) Uani 0.5 1 d . . P D 1
H83A H 0.404222 0.838332 0.233489 0.062 Uiso 0.5 1 calc R . P D 1
H83B H 0.292180 0.787704 0.218059 0.062 Uiso 0.5 1 calc R . P D 1
O26 O 0.257(3) 0.890(3) 0.305(2) 0.104(16) Uani 0.3333 1 d . U P E 2
O28 O 0.460(2) 0.8774(17) 0.2563(17) 0.078(12) Uani 0.25 1 d . U P E 2
C76 C 0.324(8) 0.955(7) 0.313(5) 0.104(16) Uani 0.25 1 d . . P E 2
H76A H 0.343091 0.965828 0.351221 0.125 Uiso 0.25 1 calc R . P E 2
H76B H 0.283884 1.008426 0.312810 0.125 Uiso 0.25 1 calc R . P E 2
C80 C 0.304(6) 0.802(5) 0.279(4) 0.12(3) Uani 0.25 1 d D U P E 2
H80A H 0.327467 0.776588 0.307229 0.148 Uiso 0.25 1 calc R . P E 2
H80B H 0.251460 0.759253 0.257529 0.148 Uiso 0.25 1 calc R . P E 2
C81 C 0.387(4) 0.813(4) 0.245(3) 0.067(19) Uani 0.25 1 d D U P E 2
H81A H 0.356775 0.817542 0.210818 0.081 Uiso 0.25 1 calc R . P E 2
H81B H 0.425846 0.755213 0.233184 0.081 Uiso 0.25 1 calc R . P E 2
C82 C 0.413(4) 0.959(3) 0.283(3) 0.081(19) Uani 0.25 1 d . U P E 2
H82A H 0.463719 0.997558 0.307929 0.097 Uiso 0.25 1 calc R . P E 2
H82B H 0.400375 0.989214 0.254895 0.097 Uiso 0.25 1 calc R . P E 2


_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
Ag1 O9 2.576(10) . ?
Ag1 N3 2.194(7) . ?
Ag1 N7 2.220(7) . ?
Ag2 O10 2.405(8) . ?
Ag2 N5 2.319(8) . ?
Ag2 N6 2.408(8) . ?
Ag2 N11 2.254(8) . ?
Ag3 N9 2.235(8) . ?
Ag3 N10 2.438(8) . ?
Ag3 N13 2.235(8) . ?
Ag3 N14 2.459(8) . ?
Ag4 O11 2.530(8) . ?
Ag4 N1 2.348(8) 2_566 ?
Ag4 N2 2.344(7) 2_566 ?
Ag4 N15 2.208(8) . ?
S1 O34 1.402(7) . ?
S1 O9 1.479(10) . ?
S1 O12 1.416(13) . ?
S1 O13 1.66(6) . ?
S1 O14 1.464(14) . ?
S1 C61 1.843(11) . ?
S2 O10 1.446(7) . ?
S2 O15 1.448(8) . ?
S2 O16 1.431(8) . ?
S2 C62 1.800(14) . ?
S3 O11 1.433(8) . ?
S3 O17 1.445(8) . ?
S3 O18 1.445(7) . ?
S3 C63 1.773(14) . ?
F1 C61 1.321(15) . ?
F2 C61 1.282(13) . ?
F3 C61 1.272(14) . ?
F4 C62 1.337(15) . ?
F5 C62 1.338(16) . ?
F6 C62 1.360(16) . ?
F7 C63 1.359(15) . ?
F8 C63 1.358(15) . ?
F9 C63 1.355(13) . ?
O1 N4 1.253(17) . ?
O2 N4 1.231(17) . ?
O3 N8 1.222(14) . ?
O4 N8 1.231(13) . ?
O5 N12 1.204(15) . ?
O6 N12 1.221(15) . ?
O7 N16 1.225(13) . ?
O8 N16 1.245(13) . ?
N1 C1 1.352(13) . ?
N1 C5 1.346(11) . ?
N2 C12 1.359(11) . ?
N2 C15 1.333(12) . ?
N3 C13 1.331(11) . ?
N3 C14 1.352(12) . ?
N4 C9 1.482(17) . ?
N5 C16 1.346(13) . ?
N5 C20 1.362(11) . ?
N6 C27 1.369(11) . ?
N6 C30 1.318(13) . ?
N7 C28 1.333(12) . ?
N7 C29 1.345(11) . ?
N8 C24 1.469(14) . ?
N9 C31 1.380(11) . ?
N9 C34 1.362(11) . ?
N10 C42 1.334(12) . ?
N10 C45 1.347(12) . ?
N11 C43 1.338(11) . ?
N11 C44 1.329(12) . ?
N12 C39 1.487(16) . ?
N13 C46 1.360(12) . ?
N13 C50 1.353(11) . ?
N14 C57 1.334(12) . ?
N14 C60 1.335(13) . ?
N15 C58 1.361(12) . ?
N15 C59 1.344(13) . ?
N16 C54 1.464(15) . ?
C1 C2 1.382(15) . ?
C2 C3 1.405(15) . ?
C3 C4 1.403(13) . ?
C3 C6 1.481(15) . ?
C4 C5 1.383(13) . ?
C5 C12 1.483(13) . ?
C6 C7 1.416(15) . ?
C6 C11 1.412(15) . ?
C7 C8 1.396(19) . ?
C8 C9 1.378(19) . ?
C9 C10 1.377(18) . ?
C10 C11 1.352(15) . ?
C12 C13 1.399(12) . ?
C14 C15 1.375(13) . ?
C16 C17 1.375(15) . ?
C17 C18 1.415(14) . ?
C18 C19 1.390(13) . ?
C18 C21 1.462(14) . ?
C19 C20 1.393(13) . ?
C20 C27 1.485(13) . ?
C21 C22 1.393(15) . ?
C21 C26 1.412(14) . ?
C22 C23 1.378(16) . ?
C23 C24 1.413(17) . ?
C24 C25 1.370(16) . ?
C25 C26 1.399(15) . ?
C27 C28 1.398(12) . ?
C29 C30 1.384(13) . ?
C31 C32 1.315(15) . ?
C32 C35 1.401(14) . ?
C33 C34 1.384(13) . ?
C33 C35 1.414(13) . ?
C34 C42 1.486(12) . ?
C35 C36 1.494(14) . ?
C36 C37 1.371(15) . ?
C36 C41 1.405(14) . ?
C37 C38 1.398(15) . ?
C38 C39 1.395(17) . ?
C39 C40 1.365(18) . ?
C40 C41 1.387(15) . ?
C42 C43 1.420(13) . ?
C44 C45 1.377(14) . ?
C46 C47 1.382(15) . ?
C47 C48 1.384(14) . ?
C48 C49 1.381(12) . ?
C48 C51 1.493(14) . ?
C49 C50 1.395(13) . ?
C50 C57 1.508(13) . ?
C51 C52 1.419(13) . ?
C51 C56 1.407(14) . ?
C52 C53 1.378(15) . ?
C53 C54 1.404(15) . ?
C54 C55 1.374(15) . ?
C55 C56 1.382(14) . ?
C57 C58 1.409(13) . ?
C59 C60 1.352(14) . ?
S4 O30 1.449(14) . ?
S4 O31 1.466(17) . ?
S4 O33 1.464(18) . ?
S4 C85 1.99(5) . ?
F10 C84 1.27(3) . ?
F11 C84 1.32(3) . ?
F12 C84 1.25(4) . ?
F13 C85 1.32(2) . ?
F14 C85 1.32(2) . ?
F15 C85 1.32(2) . ?
O29 S5 1.29(2) . ?
O30 S5 1.4441 . ?
S5 O32 1.41(3) . ?
S5 C84 1.75(3) . ?
O19 C64 1.411(16) . ?
O19 C66 1.45(2) . ?
O20 C65 1.438(17) . ?
O20 C67 1.426(14) . ?
C64 C65 1.503(19) . ?
C66 C67 1.461(19) . ?
O23 C72 1.27(2) . ?
O23 C75 1.47(3) . ?
O24 C73 1.44(2) . ?
O24 C74 1.373(18) . ?
C72 C73 1.55(2) . ?
C74 C75 1.52(3) . ?
O22 C69 1.4244 . ?
O22 C70 1.4246 . ?
O21 C68 1.4243 . ?
O21 C71 1.4244 . ?
C68 C69 1.5249 . ?
C70 C71 1.5248 . ?
O25 C78 1.45(2) . ?
O25 C79 1.41(3) . ?
O27 C77 1.48(5) . ?
O27 C83 1.42(4) . ?
C77 C78 1.42(4) . ?
C79 C83 1.47(3) . ?
O26 C76 1.27(12) . ?
O26 C80 1.46(8) . ?
O28 C81 1.32(6) . ?
O28 C82 1.37(5) . ?
C76 C82 1.27(10) . ?
C80 C81 1.298(10) . ?

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
N3 Ag1 O9 95.2(3) . . ?
N3 Ag1 N7 176.6(3) . . ?
N7 Ag1 O9 87.5(3) . . ?
O10 Ag2 N6 129.9(3) . . ?
N5 Ag2 O10 108.8(3) . . ?
N5 Ag2 N6 73.1(3) . . ?
N11 Ag2 O10 106.1(3) . . ?
N11 Ag2 N5 136.2(3) . . ?
N11 Ag2 N6 103.3(3) . . ?
N9 Ag3 N10 70.8(3) . . ?
N9 Ag3 N14 136.7(3) . . ?
N10 Ag3 N14 84.6(3) . . ?
N13 Ag3 N9 147.9(3) . . ?
N13 Ag3 N10 137.9(3) . . ?
N13 Ag3 N14 71.2(3) . . ?
N1 Ag4 O11 117.8(3) 2_566 . ?
N2 Ag4 O11 88.7(3) 2_566 . ?
N2 Ag4 N1 72.2(3) 2_566 2_566 ?
N15 Ag4 O11 98.3(3) . . ?
N15 Ag4 N1 128.0(3) . 2_566 ?
N15 Ag4 N2 148.9(3) . 2_566 ?
O34 S1 O9 108.8(6) . . ?
O34 S1 O12 120.1(11) . . ?
O34 S1 O13 90(2) . . ?
O34 S1 O14 131.8(14) . . ?
O34 S1 C61 106.1(5) . . ?
O9 S1 C61 100.7(6) . . ?
O12 S1 O9 113.9(14) . . ?
O12 S1 C61 104.9(6) . . ?
O13 S1 C61 94.2(18) . . ?
O14 S1 O13 110(4) . . ?
O14 S1 C61 115.0(13) . . ?
O10 S2 O15 113.9(5) . . ?
O10 S2 C62 101.9(6) . . ?
O15 S2 C62 103.0(6) . . ?
O16 S2 O10 115.7(5) . . ?
O16 S2 O15 115.7(5) . . ?
O16 S2 C62 104.0(6) . . ?
O11 S3 O17 113.9(5) . . ?
O11 S3 O18 115.7(5) . . ?
O11 S3 C63 103.2(6) . . ?
O17 S3 C63 104.9(6) . . ?
O18 S3 O17 114.2(5) . . ?
O18 S3 C63 102.9(5) . . ?
S1 O9 Ag1 137.3(7) . . ?
S2 O10 Ag2 135.3(5) . . ?
S3 O11 Ag4 144.4(5) . . ?
C1 N1 Ag4 124.6(6) . 2_566 ?
C5 N1 Ag4 114.5(6) . 2_566 ?
C5 N1 C1 117.7(9) . . ?
C12 N2 Ag4 114.4(6) . 2_566 ?
C15 N2 Ag4 127.1(6) . 2_566 ?
C15 N2 C12 117.3(8) . . ?
C13 N3 Ag1 122.5(6) . . ?
C13 N3 C14 117.1(8) . . ?
C14 N3 Ag1 120.4(6) . . ?
O1 N4 C9 116.3(15) . . ?
O2 N4 O1 125.4(13) . . ?
O2 N4 C9 118.2(14) . . ?
C16 N5 Ag2 125.9(6) . . ?
C16 N5 C20 117.0(8) . . ?
C20 N5 Ag2 115.8(6) . . ?
C27 N6 Ag2 111.8(6) . . ?
C30 N6 Ag2 129.6(6) . . ?
C30 N6 C27 117.2(8) . . ?
C28 N7 Ag1 118.6(6) . . ?
C28 N7 C29 118.0(8) . . ?
C29 N7 Ag1 123.3(6) . . ?
O3 N8 O4 124.5(11) . . ?
O3 N8 C24 116.9(11) . . ?
O4 N8 C24 118.6(12) . . ?
C31 N9 Ag3 126.0(6) . . ?
C34 N9 Ag3 120.4(6) . . ?
C34 N9 C31 113.5(8) . . ?
C42 N10 Ag3 112.6(6) . . ?
C42 N10 C45 117.1(8) . . ?
C45 N10 Ag3 128.5(6) . . ?
C43 N11 Ag2 123.5(6) . . ?
C44 N11 Ag2 117.9(6) . . ?
C44 N11 C43 117.7(8) . . ?
O5 N12 O6 124.2(12) . . ?
O5 N12 C39 118.7(12) . . ?
O6 N12 C39 117.1(13) . . ?
C46 N13 Ag3 123.1(6) . . ?
C50 N13 Ag3 121.0(6) . . ?
C50 N13 C46 116.0(8) . . ?
C57 N14 Ag3 112.0(6) . . ?
C57 N14 C60 117.7(8) . . ?
C60 N14 Ag3 127.7(7) . . ?
C58 N15 Ag4 123.5(7) . . ?
C59 N15 Ag4 119.5(6) . . ?
C59 N15 C58 116.9(8) . . ?
O7 N16 O8 123.0(11) . . ?
O7 N16 C54 118.5(11) . . ?
O8 N16 C54 118.5(11) . . ?
N1 C1 C2 123.3(9) . . ?
C1 C2 C3 119.5(10) . . ?
C2 C3 C6 122.4(9) . . ?
C4 C3 C2 116.4(10) . . ?
C4 C3 C6 121.1(10) . . ?
C5 C4 C3 120.8(9) . . ?
N1 C5 C4 122.2(9) . . ?
N1 C5 C12 116.6(8) . . ?
C4 C5 C12 121.2(8) . . ?
C7 C6 C3 120.2(11) . . ?
C11 C6 C3 121.2(9) . . ?
C11 C6 C7 118.6(11) . . ?
C8 C7 C6 119.3(13) . . ?
C9 C8 C7 119.4(12) . . ?
C8 C9 N4 119.8(14) . . ?
C10 C9 N4 118.5(14) . . ?
C10 C9 C8 121.7(12) . . ?
C11 C10 C9 119.9(13) . . ?
C10 C11 C6 121.0(11) . . ?
N2 C12 C5 117.9(8) . . ?
N2 C12 C13 120.0(8) . . ?
C13 C12 C5 122.1(8) . . ?
N3 C13 C12 122.1(8) . . ?
N3 C14 C15 121.3(9) . . ?
N2 C15 C14 122.2(8) . . ?
N5 C16 C17 124.7(9) . . ?
C16 C17 C18 119.0(10) . . ?
C17 C18 C21 123.0(9) . . ?
C19 C18 C17 116.1(9) . . ?
C19 C18 C21 120.8(9) . . ?
C18 C19 C20 121.8(8) . . ?
N5 C20 C19 121.2(9) . . ?
N5 C20 C27 117.7(8) . . ?
C19 C20 C27 121.1(8) . . ?
C22 C21 C18 121.9(10) . . ?
C22 C21 C26 118.1(10) . . ?
C26 C21 C18 119.9(9) . . ?
C23 C22 C21 122.2(11) . . ?
C22 C23 C24 118.2(11) . . ?
C23 C24 N8 119.3(11) . . ?
C25 C24 N8 119.2(11) . . ?
C25 C24 C23 121.5(10) . . ?
C24 C25 C26 119.4(10) . . ?
C25 C26 C21 120.6(10) . . ?
N6 C27 C20 119.5(7) . . ?
N6 C27 C28 119.4(8) . . ?
C28 C27 C20 121.0(8) . . ?
N7 C28 C27 122.1(8) . . ?
N7 C29 C30 119.8(9) . . ?
N6 C30 C29 123.4(9) . . ?
C32 C31 N9 129.0(8) . . ?
C31 C32 C35 116.8(9) . . ?
C34 C33 C35 119.8(9) . . ?
N9 C34 C33 122.6(8) . . ?
N9 C34 C42 115.8(8) . . ?
C33 C34 C42 121.6(8) . . ?
C32 C35 C33 118.1(9) . . ?
C32 C35 C36 120.4(9) . . ?
C33 C35 C36 121.4(9) . . ?
C37 C36 C35 120.5(9) . . ?
C37 C36 C41 119.7(10) . . ?
C41 C36 C35 119.7(10) . . ?
C36 C37 C38 121.1(11) . . ?
C39 C38 C37 117.1(12) . . ?
C38 C39 N12 117.1(13) . . ?
C40 C39 N12 119.3(11) . . ?
C40 C39 C38 123.5(11) . . ?
C39 C40 C41 118.2(11) . . ?
C40 C41 C36 120.3(11) . . ?
N10 C42 C34 118.2(9) . . ?
N10 C42 C43 120.4(8) . . ?
C43 C42 C34 121.4(9) . . ?
N11 C43 C42 121.1(9) . . ?
N11 C44 C45 121.3(9) . . ?
N10 C45 C44 122.3(9) . . ?
N13 C46 C47 124.0(9) . . ?
C46 C47 C48 119.7(9) . . ?
C47 C48 C51 121.5(9) . . ?
C49 C48 C47 117.0(9) . . ?
C49 C48 C51 121.5(8) . . ?
C48 C49 C50 120.9(8) . . ?
N13 C50 C49 122.4(9) . . ?
N13 C50 C57 115.8(8) . . ?
C49 C50 C57 121.8(8) . . ?
C52 C51 C48 120.3(8) . . ?
C56 C51 C48 121.3(8) . . ?
C56 C51 C52 118.4(9) . . ?
C53 C52 C51 121.0(10) . . ?
C52 C53 C54 118.5(10) . . ?
C53 C54 N16 118.7(10) . . ?
C55 C54 N16 119.6(10) . . ?
C55 C54 C53 121.7(10) . . ?
C54 C55 C56 119.7(10) . . ?
C55 C56 C51 120.5(10) . . ?
N14 C57 C50 118.2(8) . . ?
N14 C57 C58 121.0(9) . . ?
C58 C57 C50 120.7(9) . . ?
N15 C58 C57 120.0(9) . . ?
N15 C59 C60 122.1(9) . . ?
N14 C60 C59 122.1(10) . . ?
F1 C61 S1 109.0(8) . . ?
F2 C61 S1 111.4(8) . . ?
F2 C61 F1 106.2(11) . . ?
F3 C61 S1 112.6(8) . . ?
F3 C61 F1 109.4(12) . . ?
F3 C61 F2 108.0(11) . . ?
F4 C62 S2 113.6(10) . . ?
F4 C62 F5 106.1(13) . . ?
F4 C62 F6 107.7(11) . . ?
F5 C62 S2 112.6(9) . . ?
F5 C62 F6 106.6(11) . . ?
F6 C62 S2 109.8(11) . . ?
F7 C63 S3 111.6(9) . . ?
F8 C63 S3 111.0(10) . . ?
F8 C63 F7 109.4(11) . . ?
F9 C63 S3 113.0(9) . . ?
F9 C63 F7 105.2(11) . . ?
F9 C63 F8 106.3(11) . . ?
O30 S4 O31 127.5(17) . . ?
O30 S4 O33 119.6(19) . . ?
O30 S4 C85 103.5(18) . . ?
O31 S4 C85 97.6(19) . . ?
O33 S4 O31 105.6(18) . . ?
O33 S4 C85 95(2) . . ?
O29 S5 O30 114.5(13) . . ?
O29 S5 O32 114.6(16) . . ?
O29 S5 C84 114.4(15) . . ?
O30 S5 C84 104.0(11) . . ?
O32 S5 O30 103.7(12) . . ?
O32 S5 C84 104.3(16) . . ?
F10 C84 F11 111(2) . . ?
F10 C84 S5 110.5(18) . . ?
F11 C84 S5 113.2(18) . . ?
F12 C84 F10 110(2) . . ?
F12 C84 F11 102(2) . . ?
F12 C84 S5 110(2) . . ?
F13 C85 S4 111(3) . . ?
F14 C85 S4 115(3) . . ?
F14 C85 F13 114(3) . . ?
F14 C85 F15 98(2) . . ?
F15 C85 S4 97(2) . . ?
F15 C85 F13 120(4) . . ?
C64 O19 C66 109.6(12) . . ?
C67 O20 C65 109.9(11) . . ?
O19 C64 C65 110.0(11) . . ?
O20 C65 C64 111.6(14) . . ?
O19 C66 C67 111.9(14) . . ?
O20 C67 C66 111.0(11) . . ?
C72 O23 C75 104.6(14) . . ?
C74 O24 C73 109.0(13) . . ?
O23 C72 C73 106.7(15) . . ?
O24 C73 C72 107.0(15) . . ?
O24 C74 C75 105.0(15) . . ?
O23 C75 C74 107.9(16) . . ?
C69 O22 C70 110.7 . . ?
C68 O21 C71 110.7 . . ?
O21 C68 C69 110.5 . . ?
O22 C69 C68 110.6 . . ?
O22 C70 C71 110.6 . . ?
O21 C71 C70 110.5 . . ?
C79 O25 C78 107.5(15) . . ?
C83 O27 C77 110(2) . . ?
C78 C77 O27 109(3) . . ?
C77 C78 O25 113(2) . . ?
O25 C79 C83 117(2) . . ?
O27 C83 C79 110(2) . . ?
C76 O26 C80 114(6) . . ?
C81 O28 C82 110(4) . . ?
O26 C76 C82 127(9) . . ?
C81 C80 O26 107(6) . . ?
C80 C81 O28 126(6) . . ?
C76 C82 O28 115(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
