# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_L2AgOTf
_database_code_depnum_ccdc_archive 'CCDC 2163217'
loop_
_audit_author_name
_audit_author_address
'Huiyeong Ju'
;Toho University
Japan
;
_audit_update_record             
;
2022-03-30 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C66 H64 Ag N4 O2, C F3 O3 S'
_chemical_formula_sum            'C67 H64 Ag F3 N4 O5 S'
_chemical_formula_weight         1202.15

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'
F F 0.0171 0.0103 '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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   14.5272(13)
_cell_length_b                   14.5290(14)
_cell_length_c                   15.8434(15)
_cell_angle_alpha                94.4274(19)
_cell_angle_beta                 99.9833(18)
_cell_angle_gamma                116.5991(15)
_cell_volume                     2898.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    4665
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.71

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.101
_exptl_absorpt_coefficient_mu    0.448
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6684
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18392
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.176
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11337
_reflns_number_gt                9557
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²+0.5139P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11337
_refine_ls_number_parameters     730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.68023(2) 0.86549(2) 0.69224(2) 0.01794(8) Uani 1 1 d . . . . .
O1 O 0.22643(17) 0.61112(18) 0.41664(15) 0.0292(5) Uani 1 1 d . . . . .
O2 O 0.41163(17) 0.71370(19) 0.95355(15) 0.0322(6) Uani 1 1 d . . . . .
N1 N 0.71202(19) 0.9611(2) 0.56916(17) 0.0203(6) Uani 1 1 d . . . . .
N2 N 0.77957(19) 1.0480(2) 0.76193(17) 0.0207(6) Uani 1 1 d . . . . .
N3 N 0.8260(2) 0.8698(2) 0.80314(17) 0.0223(6) Uani 1 1 d . . . . .
N4 N 0.75250(19) 0.7792(2) 0.60731(17) 0.0210(6) Uani 1 1 d . . . . .
C1 C 0.8013(2) 1.0645(2) 0.6096(2) 0.0223(7) Uani 1 1 d . . . . .
H1A H 0.8095 1.1131 0.5675 0.027 Uiso 1 1 calc R U . . .
H1B H 0.8672 1.0583 0.6231 0.027 Uiso 1 1 calc R U . . .
C2 C 0.7860(2) 1.1095(2) 0.6921(2) 0.0227(7) Uani 1 1 d . . . . .
H2A H 0.8457 1.1809 0.7137 0.027 Uiso 1 1 calc R U . . .
H2B H 0.7202 1.1159 0.6779 0.027 Uiso 1 1 calc R U . . .
C3 C 0.8858(2) 1.0616(2) 0.8024(2) 0.0237(7) Uani 1 1 d . . . . .
H3A H 0.9269 1.1306 0.8412 0.028 Uiso 1 1 calc R U . . .
H3B H 0.9236 1.0611 0.7562 0.028 Uiso 1 1 calc R U . . .
C4 C 0.8813(2) 0.9772(3) 0.8546(2) 0.0252(7) Uani 1 1 d . . . . .
H4A H 0.9546 0.9932 0.8822 0.030 Uiso 1 1 calc R U . . .
H4B H 0.8453 0.9793 0.9017 0.030 Uiso 1 1 calc R U . . .
C5 C 0.8911(2) 0.8515(3) 0.7483(2) 0.0247(7) Uani 1 1 d . . . . .
H5A H 0.9439 0.8368 0.7849 0.030 Uiso 1 1 calc R U . . .
H5B H 0.9302 0.9159 0.7252 0.030 Uiso 1 1 calc R U . . .
C6 C 0.8262(2) 0.7618(3) 0.6730(2) 0.0240(7) Uani 1 1 d . . . . .
H6A H 0.8750 0.7481 0.6439 0.029 Uiso 1 1 calc R U . . .
H6B H 0.7848 0.6983 0.6963 0.029 Uiso 1 1 calc R U . . .
C7 C 0.8102(2) 0.8577(3) 0.5559(2) 0.0225(7) Uani 1 1 d . . . . .
H7A H 0.8321 0.8244 0.5120 0.027 Uiso 1 1 calc R U . . .
H7B H 0.8751 0.9148 0.5951 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7443(2) 0.9037(2) 0.5099(2) 0.0226(7) Uani 1 1 d . . . . .
H8A H 0.7854 0.9518 0.4738 0.027 Uiso 1 1 calc R U . . .
H8B H 0.6799 0.8464 0.4703 0.027 Uiso 1 1 calc R U . . .
C9 C 0.6243(2) 0.9751(2) 0.5195(2) 0.0217(7) Uani 1 1 d . . . . .
H9A H 0.6431 1.0006 0.4656 0.026 Uiso 1 1 calc R U . . .
H9B H 0.6170 1.0297 0.5547 0.026 Uiso 1 1 calc R U . . .
C10 C 0.5194(2) 0.8776(2) 0.4953(2) 0.0189(6) Uani 1 1 d . . . . .
C11 C 0.4861(2) 0.8114(3) 0.4153(2) 0.0224(7) Uani 1 1 d . . . . .
H11A H 0.5319 0.8272 0.3764 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3887(2) 0.7239(3) 0.3913(2) 0.0241(7) Uani 1 1 d . . . . .
H12A H 0.3683 0.6794 0.3368 0.029 Uiso 1 1 calc R U . . .
C13 C 0.3200(2) 0.7006(2) 0.4472(2) 0.0222(7) Uani 1 1 d . . . . .
C14 C 0.3498(2) 0.7657(2) 0.5266(2) 0.0214(7) Uani 1 1 d . . . . .
H14A H 0.3030 0.7511 0.5646 0.026 Uiso 1 1 calc R U . . .
C15 C 0.4495(2) 0.8528(2) 0.5497(2) 0.0195(6) Uani 1 1 d . . . . .
H15A H 0.4704 0.8967 0.6045 0.023 Uiso 1 1 calc R U . . .
C16 C 0.1422(2) 0.5924(3) 0.4602(2) 0.0251(7) Uani 1 1 d . . . . .
H16A H 0.1240 0.6504 0.4597 0.030 Uiso 1 1 calc R U . . .
H16B H 0.1631 0.5856 0.5214 0.030 Uiso 1 1 calc R U . . .
C17 C 0.0498(2) 0.4917(3) 0.4098(2) 0.0247(7) Uani 1 1 d . . . . .
C18 C 0.0335(3) 0.3961(3) 0.4349(2) 0.0278(8) Uani 1 1 d . . . . .
C19 C 0.0969(3) 0.3877(3) 0.5101(3) 0.0355(9) Uani 1 1 d . . . . .
H19A H 0.1558 0.4490 0.5444 0.043 Uiso 1 1 calc R U . . .
C20 C 0.0744(4) 0.2928(4) 0.5337(3) 0.0480(11) Uani 1 1 d . . . . .
H20A H 0.1164 0.2894 0.5853 0.058 Uiso 1 1 calc R U . . .
C21 C -0.0102(4) 0.1999(3) 0.4827(4) 0.0560(14) Uani 1 1 d . . . . .
H21A H -0.0241 0.1345 0.4997 0.067 Uiso 1 1 calc R U . . .
C22 C -0.0715(3) 0.2034(3) 0.4097(3) 0.0471(11) Uani 1 1 d . . . . .
H22A H -0.1276 0.1403 0.3753 0.057 Uiso 1 1 calc R U . . .
C23 C -0.0530(3) 0.3007(3) 0.3838(3) 0.0354(9) Uani 1 1 d . . . . .
C24 C -0.1175(3) 0.3049(3) 0.3110(3) 0.0401(10) Uani 1 1 d . . . . .
H24A H -0.1732 0.2415 0.2767 0.048 Uiso 1 1 calc R U . . .
C25 C -0.1035(3) 0.3986(3) 0.2863(2) 0.0350(9) Uani 1 1 d . . . . .
C26 C -0.1735(3) 0.4017(4) 0.2132(3) 0.0510(12) Uani 1 1 d . . . . .
H26A H -0.2300 0.3380 0.1801 0.061 Uiso 1 1 calc R U . . .
C27 C -0.1617(4) 0.4928(5) 0.1898(3) 0.0616(14) Uani 1 1 d . . . . .
H27A H -0.2107 0.4928 0.1416 0.074 Uiso 1 1 calc R U . . .
C28 C -0.0760(4) 0.5887(4) 0.2370(3) 0.0537(12) Uani 1 1 d . . . . .
H28A H -0.0675 0.6528 0.2201 0.064 Uiso 1 1 calc R U . . .
C29 C -0.0060(3) 0.5891(3) 0.3065(2) 0.0368(9) Uani 1 1 d . . . . .
H29A H 0.0522 0.6538 0.3363 0.044 Uiso 1 1 calc R U . . .
C30 C -0.0176(3) 0.4954(3) 0.3356(2) 0.0275(7) Uani 1 1 d . . . . .
C31 C 0.7337(2) 1.0808(3) 0.8269(2) 0.0242(7) Uani 1 1 d . . . . .
H31A H 0.7645 1.1579 0.8365 0.029 Uiso 1 1 calc R U . . .
H31B H 0.7536 1.0608 0.8829 0.029 Uiso 1 1 calc R U . . .
C32 C 0.6147(2) 1.0329(2) 0.7999(2) 0.0227(7) Uani 1 1 d . . . . .
C33 C 0.5656(3) 1.0931(3) 0.7775(2) 0.0270(7) Uani 1 1 d . . . . .
H33A H 0.6071 1.1650 0.7756 0.032 Uiso 1 1 calc R U . . .
C34 C 0.4548(3) 1.0482(3) 0.7578(2) 0.0311(8) Uani 1 1 d . . . . .
H34A H 0.4214 1.0901 0.7440 0.037 Uiso 1 1 calc R U . . .
C35 C 0.3951(3) 0.9442(3) 0.7584(2) 0.0336(8) Uani 1 1 d . . . . .
H35A H 0.3201 0.9136 0.7440 0.040 Uiso 1 1 calc R U . . .
C36 C 0.4430(3) 0.8834(3) 0.7797(2) 0.0327(8) Uani 1 1 d . . . . .
H36A H 0.4012 0.8111 0.7798 0.039 Uiso 1 1 calc R U . . .
C37 C 0.5527(3) 0.9281(3) 0.8012(2) 0.0282(7) Uani 1 1 d . . . . .
H37A H 0.5855 0.8862 0.8169 0.034 Uiso 1 1 calc R U . . .
C38 C 0.7980(3) 0.7936(3) 0.8636(2) 0.0258(7) Uani 1 1 d . . . . .
H38A H 0.8567 0.8197 0.9161 0.031 Uiso 1 1 calc R U . . .
H38B H 0.7893 0.7262 0.8349 0.031 Uiso 1 1 calc R U . . .
C39 C 0.6976(3) 0.7756(3) 0.8903(2) 0.0237(7) Uani 1 1 d . . . . .
C40 C 0.6000(3) 0.7055(3) 0.8357(2) 0.0268(7) Uani 1 1 d . . . . .
H40A H 0.5977 0.6699 0.7819 0.032 Uiso 1 1 calc R U . . .
C41 C 0.5065(3) 0.6871(3) 0.8587(2) 0.0290(8) Uani 1 1 d . . . . .
H41A H 0.4406 0.6394 0.8205 0.035 Uiso 1 1 calc R U . . .
C42 C 0.5087(3) 0.7379(3) 0.9371(2) 0.0273(7) Uani 1 1 d . . . . .
C43 C 0.6051(3) 0.8076(3) 0.9928(2) 0.0266(7) Uani 1 1 d . . . . .
H43A H 0.6071 0.8429 1.0466 0.032 Uiso 1 1 calc R U . . .
C44 C 0.6983(3) 0.8252(3) 0.9689(2) 0.0258(7) Uani 1 1 d . . . . .
H44A H 0.7642 0.8723 1.0074 0.031 Uiso 1 1 calc R U . . .
C45 C 0.4100(3) 0.7623(3) 1.0352(2) 0.0272(7) Uani 1 1 d . . . . .
H45A H 0.4436 0.8391 1.0392 0.033 Uiso 1 1 calc R U . . .
H45B H 0.4491 0.7456 1.0841 0.033 Uiso 1 1 calc R U . . .
C46 C 0.2958(3) 0.7199(3) 1.0389(2) 0.0262(7) Uani 1 1 d . . . . .
C47 C 0.2367(3) 0.7647(3) 0.9967(2) 0.0260(7) Uani 1 1 d . . . . .
C48 C 0.2801(3) 0.8487(3) 0.9505(2) 0.0328(8) Uani 1 1 d . . . . .
H48A H 0.3506 0.8729 0.9441 0.039 Uiso 1 1 calc R U . . .
C49 C 0.2229(3) 0.8949(3) 0.9154(2) 0.0364(9) Uani 1 1 d . . . . .
H49A H 0.2538 0.9507 0.8849 0.044 Uiso 1 1 calc R U . . .
C50 C 0.1178(3) 0.8603(3) 0.9240(3) 0.0409(10) Uani 1 1 d . . . . .
H50A H 0.0793 0.8947 0.9011 0.049 Uiso 1 1 calc R U . . .
C51 C 0.0714(3) 0.7778(3) 0.9648(2) 0.0369(9) Uani 1 1 d . . . . .
H51A H -0.0001 0.7538 0.9683 0.044 Uiso 1 1 calc R U . . .
C52 C 0.1283(3) 0.7271(3) 1.0023(2) 0.0286(8) Uani 1 1 d . . . . .
C53 C 0.0843(3) 0.6463(3) 1.0482(2) 0.0324(8) Uani 1 1 d . . . . .
H53A H 0.0125 0.6214 1.0512 0.039 Uiso 1 1 calc R U . . .
C54 C 0.1413(3) 0.6006(3) 1.0896(2) 0.0305(8) Uani 1 1 d . . . . .
C55 C 0.0953(3) 0.5175(3) 1.1370(2) 0.0405(10) Uani 1 1 d . . . . .
H55A H 0.0229 0.4912 1.1385 0.049 Uiso 1 1 calc R U . . .
C56 C 0.1514(3) 0.4759(3) 1.1791(3) 0.0454(10) Uani 1 1 d . . . . .
H56A H 0.1196 0.4220 1.2112 0.054 Uiso 1 1 calc R U . . .
C57 C 0.2596(3) 0.5133(3) 1.1756(3) 0.0442(10) Uani 1 1 d . . . . .
H57A H 0.2995 0.4838 1.2054 0.053 Uiso 1 1 calc R U . . .
C58 C 0.3059(3) 0.5894(3) 1.1306(2) 0.0375(9) Uani 1 1 d . . . . .
H58A H 0.3777 0.6116 1.1287 0.045 Uiso 1 1 calc R U . . .
C59 C 0.2503(3) 0.6385(3) 1.0852(2) 0.0296(8) Uani 1 1 d . . . . .
C60 C 0.6760(2) 0.6787(2) 0.5496(2) 0.0237(7) Uani 1 1 d . . . . .
H60A H 0.7138 0.6392 0.5361 0.028 Uiso 1 1 calc R U . . .
H60B H 0.6462 0.6931 0.4941 0.028 Uiso 1 1 calc R U . . .
C61 C 0.5870(2) 0.6128(2) 0.5897(2) 0.0220(7) Uani 1 1 d . . . . .
C62 C 0.5810(3) 0.5250(3) 0.6222(2) 0.0270(7) Uani 1 1 d . . . . .
H62A H 0.6351 0.5056 0.6207 0.032 Uiso 1 1 calc R U . . .
C63 C 0.4961(3) 0.4650(3) 0.6572(2) 0.0304(8) Uani 1 1 d . . . . .
H63A H 0.4921 0.4042 0.6784 0.036 Uiso 1 1 calc R U . . .
C64 C 0.4181(3) 0.4930(3) 0.6614(2) 0.0307(8) Uani 1 1 d . . . . .
H64A H 0.3613 0.4527 0.6867 0.037 Uiso 1 1 calc R U . . .
C65 C 0.4226(3) 0.5802(3) 0.6287(2) 0.0271(7) Uani 1 1 d . . . . .
H65A H 0.3681 0.5990 0.6303 0.033 Uiso 1 1 calc R U . . .
C66 C 0.5069(2) 0.6397(3) 0.5937(2) 0.0243(7) Uani 1 1 d . . . . .
H66A H 0.5101 0.6999 0.5720 0.029 Uiso 1 1 calc R U . . .
S1 S -0.16041(7) 0.91329(7) 0.26188(6) 0.0318(2) Uani 1 1 d . . . . .
F1 F -0.2884(2) 0.76698(18) 0.33335(15) 0.0529(6) Uani 1 1 d . . . . .
F2 F -0.34832(18) 0.7551(2) 0.19801(17) 0.0608(7) Uani 1 1 d . . . . .
F3 F -0.2293(2) 0.7101(2) 0.2410(2) 0.0675(8) Uani 1 1 d . . . . .
O3 O -0.07495(19) 0.9269(2) 0.33132(17) 0.0416(7) Uani 1 1 d . . . . .
O4 O -0.2134(2) 0.9718(2) 0.2798(2) 0.0552(8) Uani 1 1 d . . . . .
O5 O -0.1395(2) 0.9087(3) 0.17635(19) 0.0585(9) Uani 1 1 d . . . . .
C67 C -0.2609(3) 0.7805(3) 0.2580(2) 0.0357(9) 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 N4 2.428(2) . ?
Ag1 N2 2.429(3) . ?
Ag1 N1 2.470(3) . ?
Ag1 N3 2.480(3) . ?
O1 C13 1.365(4) . ?
O1 C16 1.439(4) . ?
O2 C42 1.370(4) . ?
O2 C45 1.434(4) . ?
N1 C1 1.472(4) . ?
N1 C8 1.476(4) . ?
N1 C9 1.480(4) . ?
N2 C2 1.465(4) . ?
N2 C31 1.476(4) . ?
N2 C3 1.482(4) . ?
N3 C5 1.482(4) . ?
N3 C4 1.483(4) . ?
N3 C38 1.484(4) . ?
N4 C60 1.480(4) . ?
N4 C6 1.481(4) . ?
N4 C7 1.480(4) . ?
C1 C2 1.512(4) . ?
C3 C4 1.514(5) . ?
C5 C6 1.510(4) . ?
C7 C8 1.517(4) . ?
C9 C10 1.503(4) . ?
C10 C15 1.389(4) . ?
C10 C11 1.396(4) . ?
C11 C12 1.375(4) . ?
C12 C13 1.395(4) . ?
C13 C14 1.388(4) . ?
C14 C15 1.391(4) . ?
C16 C17 1.507(4) . ?
C17 C18 1.403(5) . ?
C17 C30 1.415(5) . ?
C18 C19 1.424(5) . ?
C18 C23 1.439(5) . ?
C19 C20 1.365(5) . ?
C20 C21 1.410(7) . ?
C21 C22 1.351(7) . ?
C22 C23 1.423(6) . ?
C23 C24 1.379(6) . ?
C24 C25 1.381(6) . ?
C25 C26 1.420(6) . ?
C25 C30 1.437(5) . ?
C26 C27 1.346(7) . ?
C27 C28 1.419(7) . ?
C28 C29 1.361(6) . ?
C29 C30 1.419(5) . ?
C31 C32 1.509(4) . ?
C32 C37 1.384(5) . ?
C32 C33 1.384(5) . ?
C33 C34 1.403(5) . ?
C34 C35 1.367(5) . ?
C35 C36 1.375(5) . ?
C36 C37 1.388(5) . ?
C38 C39 1.505(4) . ?
C39 C44 1.386(5) . ?
C39 C40 1.394(5) . ?
C40 C41 1.382(5) . ?
C41 C42 1.383(5) . ?
C42 C43 1.389(5) . ?
C43 C44 1.388(5) . ?
C45 C46 1.503(4) . ?
C46 C47 1.406(5) . ?
C46 C59 1.406(5) . ?
C47 C48 1.425(5) . ?
C47 C52 1.438(5) . ?
C48 C49 1.360(5) . ?
C49 C50 1.413(5) . ?
C50 C51 1.363(6) . ?
C51 C52 1.422(5) . ?
C52 C53 1.391(5) . ?
C53 C54 1.389(5) . ?
C54 C55 1.435(5) . ?
C54 C59 1.441(5) . ?
C55 C56 1.339(6) . ?
C56 C57 1.428(6) . ?
C57 C58 1.343(6) . ?
C58 C59 1.440(5) . ?
C60 C61 1.505(5) . ?
C61 C62 1.385(5) . ?
C61 C66 1.393(4) . ?
C62 C63 1.391(5) . ?
C63 C64 1.374(5) . ?
C64 C65 1.384(5) . ?
C65 C66 1.384(5) . ?
S1 O4 1.421(3) . ?
S1 O3 1.437(3) . ?
S1 O5 1.442(3) . ?
S1 C67 1.813(4) . ?
F1 C67 1.324(4) . ?
F2 C67 1.327(4) . ?
F3 C67 1.323(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ag1 N2 123.02(8) . . ?
N4 Ag1 N1 76.58(9) . . ?
N2 Ag1 N1 76.20(9) . . ?
N4 Ag1 N3 77.63(8) . . ?
N2 Ag1 N3 76.58(9) . . ?
N1 Ag1 N3 122.54(8) . . ?
C13 O1 C16 118.0(2) . . ?
C42 O2 C45 117.4(2) . . ?
C1 N1 C8 110.7(2) . . ?
C1 N1 C9 109.1(2) . . ?
C8 N1 C9 109.4(2) . . ?
C1 N1 Ag1 103.76(18) . . ?
C8 N1 Ag1 105.55(18) . . ?
C9 N1 Ag1 118.15(18) . . ?
C2 N2 C31 109.0(2) . . ?
C2 N2 C3 110.4(2) . . ?
C31 N2 C3 111.0(2) . . ?
C2 N2 Ag1 106.39(18) . . ?
C31 N2 Ag1 115.47(18) . . ?
C3 N2 Ag1 104.39(18) . . ?
C5 N3 C4 111.9(2) . . ?
C5 N3 C38 110.6(3) . . ?
C4 N3 C38 108.9(3) . . ?
C5 N3 Ag1 101.88(18) . . ?
C4 N3 Ag1 105.32(18) . . ?
C38 N3 Ag1 118.03(18) . . ?
C60 N4 C6 109.4(2) . . ?
C60 N4 C7 110.6(2) . . ?
C6 N4 C7 111.4(2) . . ?
C60 N4 Ag1 116.89(18) . . ?
C6 N4 Ag1 104.42(18) . . ?
C7 N4 Ag1 103.91(17) . . ?
N1 C1 C2 112.4(3) . . ?
N2 C2 C1 114.5(3) . . ?
N2 C3 C4 113.0(3) . . ?
N3 C4 C3 114.5(3) . . ?
N3 C5 C6 113.0(3) . . ?
N4 C6 C5 114.6(3) . . ?
N4 C7 C8 112.8(2) . . ?
N1 C8 C7 114.1(3) . . ?
N1 C9 C10 114.2(2) . . ?
C15 C10 C11 117.4(3) . . ?
C15 C10 C9 121.2(3) . . ?
C11 C10 C9 121.3(3) . . ?
C12 C11 C10 121.7(3) . . ?
C11 C12 C13 119.7(3) . . ?
O1 C13 C14 125.7(3) . . ?
O1 C13 C12 114.2(3) . . ?
C14 C13 C12 120.1(3) . . ?
C13 C14 C15 118.9(3) . . ?
C10 C15 C14 122.1(3) . . ?
O1 C16 C17 105.4(2) . . ?
C18 C17 C30 121.0(3) . . ?
C18 C17 C16 120.2(3) . . ?
C30 C17 C16 118.8(3) . . ?
C17 C18 C19 123.5(3) . . ?
C17 C18 C23 119.1(3) . . ?
C19 C18 C23 117.3(3) . . ?
C20 C19 C18 121.0(4) . . ?
C19 C20 C21 121.0(4) . . ?
C22 C21 C20 120.3(4) . . ?
C21 C22 C23 120.8(4) . . ?
C24 C23 C22 121.0(4) . . ?
C24 C23 C18 119.5(3) . . ?
C22 C23 C18 119.6(4) . . ?
C23 C24 C25 122.1(3) . . ?
C24 C25 C26 121.3(4) . . ?
C24 C25 C30 119.9(3) . . ?
C26 C25 C30 118.8(4) . . ?
C27 C26 C25 121.7(4) . . ?
C26 C27 C28 120.0(4) . . ?
C29 C28 C27 120.2(4) . . ?
C28 C29 C30 121.7(4) . . ?
C17 C30 C29 124.0(3) . . ?
C17 C30 C25 118.4(3) . . ?
C29 C30 C25 117.5(3) . . ?
N2 C31 C32 113.0(3) . . ?
C37 C32 C33 118.9(3) . . ?
C37 C32 C31 119.8(3) . . ?
C33 C32 C31 121.2(3) . . ?
C32 C33 C34 120.2(3) . . ?
C35 C34 C33 119.9(3) . . ?
C34 C35 C36 120.4(3) . . ?
C35 C36 C37 119.8(3) . . ?
C32 C37 C36 120.7(3) . . ?
N3 C38 C39 112.2(3) . . ?
C44 C39 C40 118.1(3) . . ?
C44 C39 C38 122.2(3) . . ?
C40 C39 C38 119.6(3) . . ?
C41 C40 C39 120.9(3) . . ?
C40 C41 C42 120.1(3) . . ?
O2 C42 C41 115.4(3) . . ?
O2 C42 C43 124.7(3) . . ?
C41 C42 C43 119.9(3) . . ?
C44 C43 C42 119.4(3) . . ?
C39 C44 C43 121.5(3) . . ?
O2 C45 C46 107.0(3) . . ?
C47 C46 C59 121.0(3) . . ?
C47 C46 C45 118.7(3) . . ?
C59 C46 C45 120.3(3) . . ?
C46 C47 C48 123.0(3) . . ?
C46 C47 C52 119.1(3) . . ?
C48 C47 C52 117.9(3) . . ?
C49 C48 C47 121.5(4) . . ?
C48 C49 C50 120.3(4) . . ?
C51 C50 C49 120.4(4) . . ?
C50 C51 C52 121.0(4) . . ?
C53 C52 C51 122.0(3) . . ?
C53 C52 C47 119.2(3) . . ?
C51 C52 C47 118.7(3) . . ?
C54 C53 C52 122.4(3) . . ?
C53 C54 C55 122.0(3) . . ?
C53 C54 C59 118.8(3) . . ?
C55 C54 C59 119.2(3) . . ?
C56 C55 C54 121.8(4) . . ?
C55 C56 C57 119.4(4) . . ?
C58 C57 C56 121.1(4) . . ?
C57 C58 C59 122.1(4) . . ?
C46 C59 C58 124.3(3) . . ?
C46 C59 C54 119.4(3) . . ?
C58 C59 C54 116.3(3) . . ?
N4 C60 C61 112.5(3) . . ?
C62 C61 C66 118.4(3) . . ?
C62 C61 C60 122.3(3) . . ?
C66 C61 C60 119.3(3) . . ?
C61 C62 C63 120.4(3) . . ?
C64 C63 C62 120.6(3) . . ?
C63 C64 C65 119.8(3) . . ?
C66 C65 C64 119.7(3) . . ?
C65 C66 C61 121.2(3) . . ?
O4 S1 O3 115.23(19) . . ?
O4 S1 O5 116.6(2) . . ?
O3 S1 O5 114.43(17) . . ?
O4 S1 C67 101.96(17) . . ?
O3 S1 C67 103.39(17) . . ?
O5 S1 C67 102.26(19) . . ?
F3 C67 F1 105.6(3) . . ?
F3 C67 F2 107.3(3) . . ?
F1 C67 F2 107.1(3) . . ?
F3 C67 S1 113.1(3) . . ?
F1 C67 S1 111.8(2) . . ?
F2 C67 S1 111.7(3) . . ?

_refine_diff_density_max         0.954
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.090



####################################################################### 
# 
# 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_L3AgOTf
_database_code_depnum_ccdc_archive 'CCDC 2163218'
loop_
_audit_author_name
_audit_author_address
'Huiyeong Ju'
;Toho University
Japan
;
_audit_update_record             
;
2022-03-30 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H68 Ag N4 O2, C F3 O3 S, C2 H4 Cl2'
_chemical_formula_sum            'C71 H72 Ag Cl2 F3 N4 O5 S'
_chemical_formula_weight         1329.15

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'
F F 0.0171 0.0103 '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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   19.4648(13)
_cell_length_b                   21.0751(14)
_cell_length_c                   14.7014(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6030.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.34

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             2760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.513
_exptl_crystal_size_mid          0.305
_exptl_crystal_size_min          0.301
_exptl_absorpt_coefficient_mu    0.524
_shelx_estimated_absorpt_T_min   0.775
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7116
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37170
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.987
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             11194
_reflns_number_gt                10727
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.817
_reflns_Friedel_fraction_max     0.887
_reflns_Friedel_fraction_full    0.899

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0468P)²+1.2831P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 4601 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.031(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11194
_refine_ls_number_parameters     784
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.0713
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.80001(2) -0.28142(2) 0.75809(2) 0.01444(7) Uani 1 1 d . . . . .
S1 S 1.01725(5) 0.25107(5) 0.81839(7) 0.0296(2) Uani 1 1 d . . . . .
F1 F 0.93864(15) 0.28652(13) 0.9537(2) 0.0484(7) Uani 1 1 d . . . . .
F2 F 0.96104(15) 0.18711(14) 0.95128(19) 0.0523(7) Uani 1 1 d . . . . .
F3 F 0.88856(13) 0.22618(14) 0.8574(2) 0.0479(7) Uani 1 1 d . . . . .
O1 O 0.69024(12) -0.15874(12) 1.08862(18) 0.0217(5) Uani 1 1 d . . . . .
O2 O 0.95255(11) -0.02760(11) 0.83429(16) 0.0189(5) Uani 1 1 d . . . . .
O3 O 0.99387(16) 0.30507(15) 0.7681(2) 0.0440(7) Uani 1 1 d . . . . .
O4 O 1.07475(16) 0.26347(18) 0.8758(2) 0.0424(7) Uani 1 1 d . . . . .
O5 O 1.02078(15) 0.19283(15) 0.7684(2) 0.0425(7) Uani 1 1 d . . . . .
N1 N 0.76209(14) -0.38622(13) 0.8148(2) 0.0161(6) Uani 1 1 d . . . . .
N2 N 0.90496(12) -0.34919(11) 0.7507(2) 0.0143(5) Uani 1 1 d . . . . .
N3 N 0.83841(14) -0.26592(13) 0.60477(19) 0.0156(6) Uani 1 1 d . . . . .
N4 N 0.69510(13) -0.30413(14) 0.6683(2) 0.0166(6) Uani 1 1 d . . . . .
C1 C 0.81386(17) -0.43176(15) 0.7821(2) 0.0167(7) Uani 1 1 d . . . . .
H1A H 0.8067 -0.4391 0.7163 0.020 Uiso 1 1 calc R U . . .
H1B H 0.8072 -0.4727 0.8138 0.020 Uiso 1 1 calc R U . . .
C2 C 0.88752(18) -0.40926(15) 0.7973(2) 0.0175(7) Uani 1 1 d . . . . .
H2A H 0.8951 -0.4037 0.8634 0.021 Uiso 1 1 calc R U . . .
H2B H 0.9193 -0.4427 0.7759 0.021 Uiso 1 1 calc R U . . .
C3 C 0.91153(17) -0.35883(15) 0.6517(2) 0.0158(7) Uani 1 1 d . . . . .
H3A H 0.8751 -0.3883 0.6311 0.019 Uiso 1 1 calc R U . . .
H3B H 0.9564 -0.3790 0.6387 0.019 Uiso 1 1 calc R U . . .
C4 C 0.90620(16) -0.29742(16) 0.5976(2) 0.0159(7) Uani 1 1 d . . . . .
H4A H 0.9421 -0.2677 0.6191 0.019 Uiso 1 1 calc R U . . .
H4B H 0.9156 -0.3067 0.5327 0.019 Uiso 1 1 calc R U . . .
C5 C 0.78712(18) -0.29941(18) 0.5479(3) 0.0162(7) Uani 1 1 d . . . . .
H5A H 0.7949 -0.3457 0.5531 0.019 Uiso 1 1 calc R U . . .
H5B H 0.7942 -0.2874 0.4835 0.019 Uiso 1 1 calc R U . . .
C6 C 0.71327(18) -0.28484(16) 0.5742(3) 0.0183(7) Uani 1 1 d . . . . .
H6A H 0.7054 -0.2387 0.5677 0.022 Uiso 1 1 calc R U . . .
H6B H 0.6822 -0.3068 0.5312 0.022 Uiso 1 1 calc R U . . .
C7 C 0.68855(18) -0.37381(16) 0.6755(3) 0.0191(7) Uani 1 1 d . . . . .
H7A H 0.7247 -0.3941 0.6382 0.023 Uiso 1 1 calc R U . . .
H7B H 0.6434 -0.3869 0.6507 0.023 Uiso 1 1 calc R U . . .
C8 C 0.69474(16) -0.39715(15) 0.7733(3) 0.0192(8) Uani 1 1 d . . . . .
H8A H 0.6594 -0.3757 0.8106 0.023 Uiso 1 1 calc R U . . .
H8B H 0.6849 -0.4432 0.7746 0.023 Uiso 1 1 calc R U . . .
C9 C 0.75529(19) -0.39013(16) 0.9150(2) 0.0210(7) Uani 1 1 d . . . . .
H9A H 0.8000 -0.4031 0.9413 0.025 Uiso 1 1 calc R U . . .
H9B H 0.7212 -0.4233 0.9303 0.025 Uiso 1 1 calc R U . . .
C10 C 0.73325(18) -0.32841(16) 0.9578(2) 0.0187(7) Uani 1 1 d . . . . .
C11 C 0.67101(18) -0.32139(16) 1.0012(2) 0.0185(7) Uani 1 1 d . . . . .
H11A H 0.6393 -0.3557 1.0005 0.022 Uiso 1 1 calc R U . . .
C12 C 0.65310(18) -0.26542(17) 1.0462(2) 0.0185(7) Uani 1 1 d . . . . .
H12A H 0.6101 -0.2616 1.0764 0.022 Uiso 1 1 calc R U . . .
C13 C 0.69983(17) -0.21541(15) 1.0458(3) 0.0183(7) Uani 1 1 d . . . . .
C14 C 0.76202(19) -0.22097(16) 1.0004(3) 0.0203(7) Uani 1 1 d . . . . .
H14A H 0.7930 -0.1861 0.9989 0.024 Uiso 1 1 calc R U . . .
C15 C 0.7790(2) -0.27692(16) 0.9572(3) 0.0200(8) Uani 1 1 d . . . . .
H15A H 0.8219 -0.2806 0.9269 0.024 Uiso 1 1 calc R U . . .
C16 C 0.62507(18) -0.14626(16) 1.1303(2) 0.0212(7) Uani 1 1 d . . . . .
H16A H 0.6177 -0.1750 1.1827 0.025 Uiso 1 1 calc R U . . .
H16B H 0.5874 -0.1528 1.0861 0.025 Uiso 1 1 calc R U . . .
C17 C 0.62675(18) -0.07769(16) 1.1617(2) 0.0214(7) Uani 1 1 d . . . . .
H17A H 0.5831 -0.0678 1.1933 0.026 Uiso 1 1 calc R U . . .
H17B H 0.6646 -0.0723 1.2061 0.026 Uiso 1 1 calc R U . . .
C18 C 0.63670(17) -0.03130(15) 1.0847(2) 0.0190(7) Uani 1 1 d . . . . .
C19 C 0.57909(19) -0.00724(16) 1.0366(2) 0.0209(7) Uani 1 1 d . . . . .
C20 C 0.50992(19) -0.02538(17) 1.0571(3) 0.0235(8) Uani 1 1 d . . . . .
H20A H 0.5014 -0.0544 1.1052 0.028 Uiso 1 1 calc R U . . .
C21 C 0.4557(2) -0.00135(18) 1.0081(3) 0.0254(8) Uani 1 1 d . . . . .
H21A H 0.4103 -0.0149 1.0216 0.031 Uiso 1 1 calc R U . . .
C22 C 0.4668(2) 0.0430(2) 0.9384(3) 0.0307(9) Uani 1 1 d . . . . .
H22A H 0.4286 0.0594 0.9058 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5308(2) 0.06260(19) 0.9170(3) 0.0300(9) Uani 1 1 d . . . . .
H23A H 0.5372 0.0932 0.8703 0.036 Uiso 1 1 calc R U . . .
C24 C 0.5888(2) 0.03758(17) 0.9640(2) 0.0235(8) Uani 1 1 d . . . . .
C25 C 0.6552(2) 0.05546(18) 0.9392(3) 0.0255(8) Uani 1 1 d . . . . .
H25A H 0.6614 0.0856 0.8918 0.031 Uiso 1 1 calc R U . . .
C26 C 0.7119(2) 0.03024(18) 0.9822(3) 0.0264(8) Uani 1 1 d . . . . .
C27 C 0.7804(2) 0.0455(2) 0.9523(3) 0.0341(10) Uani 1 1 d . . . . .
H27A H 0.7863 0.0741 0.9029 0.041 Uiso 1 1 calc R U . . .
C28 C 0.8362(2) 0.0205(2) 0.9923(3) 0.0395(11) Uani 1 1 d . . . . .
H28A H 0.8808 0.0302 0.9699 0.047 Uiso 1 1 calc R U . . .
C29 C 0.8285(2) -0.0202(2) 1.0676(3) 0.0363(10) Uani 1 1 d . . . . .
H29A H 0.8682 -0.0366 1.0970 0.044 Uiso 1 1 calc R U . . .
C30 C 0.76502(19) -0.03650(18) 1.0988(3) 0.0280(9) Uani 1 1 d . . . . .
H30A H 0.7615 -0.0640 1.1498 0.034 Uiso 1 1 calc R U . . .
C31 C 0.70325(18) -0.01327(17) 1.0570(3) 0.0213(8) Uani 1 1 d . . . . .
C32 C 0.97088(16) -0.32447(16) 0.7877(2) 0.0158(7) Uani 1 1 d . . . . .
H32A H 0.9924 -0.2965 0.7417 0.019 Uiso 1 1 calc R U . . .
H32B H 1.0024 -0.3606 0.7983 0.019 Uiso 1 1 calc R U . . .
C33 C 0.96298(17) -0.28800(15) 0.8751(2) 0.0162(7) Uani 1 1 d . . . . .
C34 C 0.97455(17) -0.31559(17) 0.9596(2) 0.0196(7) Uani 1 1 d . . . . .
H34A H 0.9876 -0.3590 0.9630 0.023 Uiso 1 1 calc R U . . .
C35 C 0.96727(19) -0.28081(17) 1.0390(3) 0.0233(8) Uani 1 1 d . . . . .
H35A H 0.9743 -0.3007 1.0963 0.028 Uiso 1 1 calc R U . . .
C36 C 0.94971(19) -0.21686(16) 1.0350(3) 0.0222(8) Uani 1 1 d . . . . .
H36A H 0.9454 -0.1928 1.0893 0.027 Uiso 1 1 calc R U . . .
C37 C 0.93865(18) -0.18869(17) 0.9512(3) 0.0231(8) Uani 1 1 d . . . . .
H37A H 0.9265 -0.1451 0.9481 0.028 Uiso 1 1 calc R U . . .
C38 C 0.94518(18) -0.22359(16) 0.8720(3) 0.0196(7) Uani 1 1 d . . . . .
H38A H 0.9375 -0.2037 0.8149 0.023 Uiso 1 1 calc R U . . .
C39 C 0.84421(18) -0.19886(15) 0.5733(2) 0.0181(7) Uani 1 1 d . . . . .
H39A H 0.7979 -0.1830 0.5574 0.022 Uiso 1 1 calc R U . . .
H39B H 0.8727 -0.1976 0.5175 0.022 Uiso 1 1 calc R U . . .
C40 C 0.87547(17) -0.15562(15) 0.6435(2) 0.0156(7) Uani 1 1 d . . . . .
C41 C 0.94384(18) -0.13675(15) 0.6382(2) 0.0171(7) Uani 1 1 d . . . . .
H41A H 0.9718 -0.1526 0.5903 0.020 Uiso 1 1 calc R U . . .
C42 C 0.97214(16) -0.09534(14) 0.7013(2) 0.0169(7) Uani 1 1 d . . . . .
H42A H 1.0192 -0.0838 0.6973 0.020 Uiso 1 1 calc R U . . .
C43 C 0.93095(15) -0.07081(14) 0.7704(2) 0.0158(7) Uani 1 1 d . . . . .
C44 C 0.86252(16) -0.08967(15) 0.7771(2) 0.0168(7) Uani 1 1 d . . . . .
H44A H 0.8344 -0.0737 0.8247 0.020 Uiso 1 1 calc R U . . .
C45 C 0.83574(16) -0.13169(15) 0.7142(2) 0.0171(7) Uani 1 1 d . . . . .
H45A H 0.7891 -0.1445 0.7195 0.020 Uiso 1 1 calc R U . . .
C46 C 1.02451(17) -0.01514(17) 0.8402(3) 0.0225(8) Uani 1 1 d . . . . .
H46A H 1.0426 -0.0019 0.7802 0.027 Uiso 1 1 calc R U . . .
H46B H 1.0494 -0.0538 0.8598 0.027 Uiso 1 1 calc R U . . .
C47 C 1.03447(18) 0.03752(17) 0.9093(3) 0.0236(8) Uani 1 1 d . . . . .
H47A H 1.0333 0.0789 0.8776 0.028 Uiso 1 1 calc R U . . .
H47B H 0.9959 0.0366 0.9533 0.028 Uiso 1 1 calc R U . . .
C48 C 1.10151(17) 0.03167(15) 0.9606(2) 0.0183(7) Uani 1 1 d . . . . .
C49 C 1.16055(17) 0.06479(15) 0.9316(2) 0.0179(7) Uani 1 1 d . . . . .
C50 C 1.1621(2) 0.10441(17) 0.8518(3) 0.0261(8) Uani 1 1 d . . . . .
H50A H 1.1218 0.1090 0.8161 0.031 Uiso 1 1 calc R U . . .
C51 C 1.2204(2) 0.13529(18) 0.8269(3) 0.0308(9) Uani 1 1 d . . . . .
H51A H 1.2204 0.1608 0.7736 0.037 Uiso 1 1 calc R U . . .
C52 C 1.2813(2) 0.13003(19) 0.8791(3) 0.0309(9) Uani 1 1 d . . . . .
H52A H 1.3215 0.1522 0.8609 0.037 Uiso 1 1 calc R U . . .
C53 C 1.28238(19) 0.09395(18) 0.9538(3) 0.0239(8) Uani 1 1 d . . . . .
H53A H 1.3237 0.0907 0.9879 0.029 Uiso 1 1 calc R U . . .
C54 C 1.22267(17) 0.06002(16) 0.9836(3) 0.0181(7) Uani 1 1 d . . . . .
C55 C 1.22382(18) 0.02379(17) 1.0619(2) 0.0200(7) Uani 1 1 d . . . . .
H55A H 1.2647 0.0222 1.0970 0.024 Uiso 1 1 calc R U . . .
C56 C 1.16623(18) -0.01078(16) 1.0909(2) 0.0205(7) Uani 1 1 d . . . . .
C57 C 1.1678(2) -0.04848(17) 1.1712(3) 0.0269(8) Uani 1 1 d . . . . .
H57A H 1.2083 -0.0498 1.2072 0.032 Uiso 1 1 calc R U . . .
C58 C 1.1116(2) -0.08275(17) 1.1969(3) 0.0325(9) Uani 1 1 d . . . . .
H58A H 1.1135 -0.1084 1.2499 0.039 Uiso 1 1 calc R U . . .
C59 C 1.0513(2) -0.08032(18) 1.1456(3) 0.0341(10) Uani 1 1 d . . . . .
H59A H 1.0124 -0.1041 1.1647 0.041 Uiso 1 1 calc R U . . .
C60 C 1.0472(2) -0.04440(17) 1.0688(3) 0.0278(9) Uani 1 1 d . . . . .
H60A H 1.0057 -0.0441 1.0347 0.033 Uiso 1 1 calc R U . . .
C61 C 1.10434(17) -0.00707(15) 1.0383(3) 0.0193(7) Uani 1 1 d . . . . .
C62 C 0.62936(17) -0.27334(16) 0.6939(3) 0.0202(7) Uani 1 1 d . . . . .
H62A H 0.6081 -0.2976 0.7443 0.024 Uiso 1 1 calc R U . . .
H62B H 0.5976 -0.2750 0.6414 0.024 Uiso 1 1 calc R U . . .
C63 C 0.63816(17) -0.20506(16) 0.7232(3) 0.0180(7) Uani 1 1 d . . . . .
C64 C 0.62200(17) -0.15532(16) 0.6649(2) 0.0190(7) Uani 1 1 d . . . . .
H64A H 0.6065 -0.1640 0.6049 0.023 Uiso 1 1 calc R U . . .
C65 C 0.62854(18) -0.09296(16) 0.6943(3) 0.0213(7) Uani 1 1 d . . . . .
H65A H 0.6180 -0.0590 0.6541 0.026 Uiso 1 1 calc R U . . .
C66 C 0.65055(19) -0.08010(17) 0.7824(2) 0.0234(8) Uani 1 1 d . . . . .
H66A H 0.6551 -0.0374 0.8023 0.028 Uiso 1 1 calc R U . . .
C67 C 0.6658(2) -0.12929(18) 0.8409(3) 0.0257(8) Uani 1 1 d . . . . .
H67A H 0.6806 -0.1207 0.9012 0.031 Uiso 1 1 calc R U . . .
C68 C 0.65922(18) -0.19170(17) 0.8110(3) 0.0210(7) Uani 1 1 d . . . . .
H68A H 0.6694 -0.2256 0.8514 0.025 Uiso 1 1 calc R U . . .
C69 C 0.9476(2) 0.2374(2) 0.8988(3) 0.0289(9) Uani 1 1 d . . . . .
Cl1 Cl 0.63671(6) 0.07849(5) 0.69884(7) 0.0348(2) Uani 1 1 d . . . . .
Cl2 Cl 0.74812(6) 0.18952(5) 0.78728(8) 0.0401(3) Uani 1 1 d . . . . .
C70 C 0.6758(2) 0.14441(19) 0.6426(3) 0.0300(9) Uani 1 1 d . . . . .
H70A H 0.7217 0.1317 0.6201 0.036 Uiso 1 1 calc R U . . .
H70B H 0.6475 0.1564 0.5894 0.036 Uiso 1 1 calc R U . . .
C71 C 0.6832(2) 0.2004(2) 0.7038(3) 0.0338(9) Uani 1 1 d . . . . .
H71A H 0.6388 0.2084 0.7346 0.041 Uiso 1 1 calc R U . . .
H71B H 0.6944 0.2382 0.6668 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N3 2.397(3) . ?
Ag1 N1 2.473(3) . ?
Ag1 N4 2.478(3) . ?
Ag1 N2 2.495(2) . ?
S1 O4 1.426(3) . ?
S1 O3 1.431(3) . ?
S1 O5 1.432(3) . ?
S1 C69 1.822(4) . ?
F1 C69 1.324(5) . ?
F2 C69 1.337(5) . ?
F3 C69 1.321(5) . ?
O1 C13 1.363(4) . ?
O1 C16 1.433(4) . ?
O2 C43 1.374(4) . ?
O2 C46 1.428(4) . ?
N1 C8 1.465(4) . ?
N1 C1 1.472(4) . ?
N1 C9 1.481(4) . ?
N2 C3 1.476(4) . ?
N2 C2 1.479(4) . ?
N2 C32 1.488(4) . ?
N3 C4 1.481(4) . ?
N3 C5 1.481(4) . ?
N3 C39 1.491(4) . ?
N4 C7 1.478(4) . ?
N4 C62 1.483(4) . ?
N4 C6 1.485(5) . ?
C1 C2 1.527(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.522(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.520(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.523(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.507(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.377(5) . ?
C10 C15 1.403(5) . ?
C11 C12 1.397(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.392(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.388(5) . ?
C14 C15 1.379(5) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.517(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.509(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C31 1.410(5) . ?
C18 C19 1.419(5) . ?
C19 C20 1.432(5) . ?
C19 C24 1.437(5) . ?
C20 C21 1.374(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.403(6) . ?
C21 H21A 0.9500 . ?
C22 C23 1.351(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.425(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.394(5) . ?
C25 C26 1.379(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.440(6) . ?
C26 C31 1.442(6) . ?
C27 C28 1.344(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.408(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.362(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.437(5) . ?
C30 H30A 0.9500 . ?
C32 C33 1.504(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.391(5) . ?
C33 C38 1.402(5) . ?
C34 C35 1.385(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.392(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.384(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.383(5) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C40 1.505(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C45 1.391(5) . ?
C40 C41 1.391(5) . ?
C41 C42 1.387(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.394(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.394(4) . ?
C44 C45 1.383(5) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C47 1.517(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.512(5) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C61 1.405(5) . ?
C48 C49 1.410(5) . ?
C49 C54 1.434(5) . ?
C49 C50 1.441(5) . ?
C50 C51 1.359(6) . ?
C50 H50A 0.9500 . ?
C51 C52 1.415(6) . ?
C51 H51A 0.9500 . ?
C52 C53 1.336(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.434(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.380(5) . ?
C55 C56 1.403(5) . ?
C55 H55A 0.9500 . ?
C56 C57 1.424(5) . ?
C56 C61 1.433(5) . ?
C57 C58 1.364(6) . ?
C57 H57A 0.9500 . ?
C58 C59 1.396(6) . ?
C58 H58A 0.9500 . ?
C59 C60 1.362(6) . ?
C59 H59A 0.9500 . ?
C60 C61 1.434(5) . ?
C60 H60A 0.9500 . ?
C62 C63 1.512(5) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C68 1.383(5) . ?
C63 C64 1.390(5) . ?
C64 C65 1.389(5) . ?
C64 H64A 0.9500 . ?
C65 C66 1.392(5) . ?
C65 H65A 0.9500 . ?
C66 C67 1.379(5) . ?
C66 H66A 0.9500 . ?
C67 C68 1.393(5) . ?
C67 H67A 0.9500 . ?
C68 H68A 0.9500 . ?
Cl1 C70 1.786(4) . ?
Cl2 C71 1.776(5) . ?
C70 C71 1.491(6) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 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 N1 122.12(9) . . ?
N3 Ag1 N4 77.43(9) . . ?
N1 Ag1 N4 76.19(10) . . ?
N3 Ag1 N2 77.40(9) . . ?
N1 Ag1 N2 75.40(9) . . ?
N4 Ag1 N2 122.75(9) . . ?
O4 S1 O3 114.2(2) . . ?
O4 S1 O5 115.03(19) . . ?
O3 S1 O5 115.6(2) . . ?
O4 S1 C69 103.25(19) . . ?
O3 S1 C69 102.94(19) . . ?
O5 S1 C69 103.49(19) . . ?
C13 O1 C16 118.7(3) . . ?
C43 O2 C46 117.6(3) . . ?
C8 N1 C1 112.0(3) . . ?
C8 N1 C9 109.0(3) . . ?
C1 N1 C9 110.5(3) . . ?
C8 N1 Ag1 105.49(19) . . ?
C1 N1 Ag1 105.53(19) . . ?
C9 N1 Ag1 114.3(2) . . ?
C3 N2 C2 111.0(3) . . ?
C3 N2 C32 109.5(2) . . ?
C2 N2 C32 109.2(3) . . ?
C3 N2 Ag1 101.12(18) . . ?
C2 N2 Ag1 106.38(18) . . ?
C32 N2 Ag1 119.32(18) . . ?
C4 N3 C5 110.3(3) . . ?
C4 N3 C39 109.6(3) . . ?
C5 N3 C39 109.1(3) . . ?
C4 N3 Ag1 106.50(19) . . ?
C5 N3 Ag1 104.8(2) . . ?
C39 N3 Ag1 116.4(2) . . ?
C7 N4 C62 110.0(3) . . ?
C7 N4 C6 111.1(3) . . ?
C62 N4 C6 108.8(3) . . ?
C7 N4 Ag1 103.0(2) . . ?
C62 N4 Ag1 119.4(2) . . ?
C6 N4 Ag1 104.32(19) . . ?
N1 C1 C2 113.1(3) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N2 C2 C1 114.4(3) . . ?
N2 C2 H2A 108.6 . . ?
C1 C2 H2A 108.6 . . ?
N2 C2 H2B 108.6 . . ?
C1 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
N2 C3 C4 113.1(3) . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N3 C4 C3 113.9(3) . . ?
N3 C4 H4A 108.8 . . ?
C3 C4 H4A 108.8 . . ?
N3 C4 H4B 108.8 . . ?
C3 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
N3 C5 C6 113.4(3) . . ?
N3 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N3 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N4 C6 C5 114.0(3) . . ?
N4 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
N4 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.6 . . ?
N4 C7 C8 112.4(3) . . ?
N4 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N4 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N1 C8 C7 114.4(3) . . ?
N1 C8 H8A 108.7 . . ?
C7 C8 H8A 108.7 . . ?
N1 C8 H8B 108.7 . . ?
C7 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
N1 C9 C10 113.1(3) . . ?
N1 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
N1 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C11 C10 C15 118.5(3) . . ?
C11 C10 C9 122.4(3) . . ?
C15 C10 C9 119.0(3) . . ?
C10 C11 C12 122.0(3) . . ?
C10 C11 H11A 119.0 . . ?
C12 C11 H11A 119.0 . . ?
C13 C12 C11 118.3(3) . . ?
C13 C12 H12A 120.9 . . ?
C11 C12 H12A 120.9 . . ?
O1 C13 C14 114.6(3) . . ?
O1 C13 C12 124.9(3) . . ?
C14 C13 C12 120.6(3) . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C10 120.5(4) . . ?
C14 C15 H15A 119.8 . . ?
C10 C15 H15A 119.8 . . ?
O1 C16 C17 106.6(3) . . ?
O1 C16 H16A 110.4 . . ?
C17 C16 H16A 110.4 . . ?
O1 C16 H16B 110.4 . . ?
C17 C16 H16B 110.4 . . ?
H16A C16 H16B 108.6 . . ?
C18 C17 C16 113.1(3) . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C31 C18 C19 119.1(3) . . ?
C31 C18 C17 120.6(3) . . ?
C19 C18 C17 120.3(3) . . ?
C18 C19 C20 122.9(3) . . ?
C18 C19 C24 120.0(3) . . ?
C20 C19 C24 117.1(3) . . ?
C21 C20 C19 120.9(4) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C22 120.7(4) . . ?
C20 C21 H21A 119.7 . . ?
C22 C21 H21A 119.7 . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C24 120.3(4) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 C19 119.6(3) . . ?
C23 C24 C19 119.9(4) . . ?
C26 C25 C24 121.2(4) . . ?
C26 C25 H25A 119.4 . . ?
C24 C25 H25A 119.4 . . ?
C25 C26 C27 121.0(4) . . ?
C25 C26 C31 120.1(3) . . ?
C27 C26 C31 118.9(4) . . ?
C28 C27 C26 121.8(4) . . ?
C28 C27 H27A 119.1 . . ?
C26 C27 H27A 119.1 . . ?
C27 C28 C29 119.8(4) . . ?
C27 C28 H28A 120.1 . . ?
C29 C28 H28A 120.1 . . ?
C30 C29 C28 121.0(4) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C29 C30 C31 121.9(4) . . ?
C29 C30 H30A 119.0 . . ?
C31 C30 H30A 119.0 . . ?
C18 C31 C30 123.6(4) . . ?
C18 C31 C26 119.9(3) . . ?
C30 C31 C26 116.5(3) . . ?
N2 C32 C33 113.8(3) . . ?
N2 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
N2 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C34 C33 C38 118.3(3) . . ?
C34 C33 C32 122.2(3) . . ?
C38 C33 C32 119.5(3) . . ?
C35 C34 C33 121.0(3) . . ?
C35 C34 H34A 119.5 . . ?
C33 C34 H34A 119.5 . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C37 C36 C35 119.4(3) . . ?
C37 C36 H36A 120.3 . . ?
C35 C36 H36A 120.3 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37A 119.8 . . ?
C36 C37 H37A 119.8 . . ?
C37 C38 C33 120.7(3) . . ?
C37 C38 H38A 119.7 . . ?
C33 C38 H38A 119.7 . . ?
N3 C39 C40 113.1(3) . . ?
N3 C39 H39A 109.0 . . ?
C40 C39 H39A 109.0 . . ?
N3 C39 H39B 109.0 . . ?
C40 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
C45 C40 C41 118.0(3) . . ?
C45 C40 C39 120.5(3) . . ?
C41 C40 C39 121.4(3) . . ?
C42 C41 C40 121.5(3) . . ?
C42 C41 H41A 119.3 . . ?
C40 C41 H41A 119.3 . . ?
C41 C42 C43 119.5(3) . . ?
C41 C42 H42A 120.3 . . ?
C43 C42 H42A 120.3 . . ?
O2 C43 C44 115.7(3) . . ?
O2 C43 C42 124.6(3) . . ?
C44 C43 C42 119.7(3) . . ?
C45 C44 C43 119.7(3) . . ?
C45 C44 H44A 120.1 . . ?
C43 C44 H44A 120.1 . . ?
C44 C45 C40 121.5(3) . . ?
C44 C45 H45A 119.2 . . ?
C40 C45 H45A 119.2 . . ?
O2 C46 C47 107.5(3) . . ?
O2 C46 H46A 110.2 . . ?
C47 C46 H46A 110.2 . . ?
O2 C46 H46B 110.2 . . ?
C47 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
C48 C47 C46 112.6(3) . . ?
C48 C47 H47A 109.1 . . ?
C46 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C46 C47 H47B 109.1 . . ?
H47A C47 H47B 107.8 . . ?
C61 C48 C49 120.1(3) . . ?
C61 C48 C47 119.1(3) . . ?
C49 C48 C47 120.8(3) . . ?
C48 C49 C54 119.4(3) . . ?
C48 C49 C50 123.4(3) . . ?
C54 C49 C50 117.2(3) . . ?
C51 C50 C49 121.0(4) . . ?
C51 C50 H50A 119.5 . . ?
C49 C50 H50A 119.5 . . ?
C50 C51 C52 121.0(4) . . ?
C50 C51 H51A 119.5 . . ?
C52 C51 H51A 119.5 . . ?
C53 C52 C51 120.3(4) . . ?
C53 C52 H52A 119.9 . . ?
C51 C52 H52A 119.9 . . ?
C52 C53 C54 121.5(4) . . ?
C52 C53 H53A 119.2 . . ?
C54 C53 H53A 119.2 . . ?
C55 C54 C53 121.2(3) . . ?
C55 C54 C49 119.8(3) . . ?
C53 C54 C49 119.0(3) . . ?
C54 C55 C56 121.8(3) . . ?
C54 C55 H55A 119.1 . . ?
C56 C55 H55A 119.1 . . ?
C55 C56 C57 121.7(3) . . ?
C55 C56 C61 118.6(3) . . ?
C57 C56 C61 119.7(3) . . ?
C58 C57 C56 120.5(4) . . ?
C58 C57 H57A 119.7 . . ?
C56 C57 H57A 119.7 . . ?
C57 C58 C59 120.4(4) . . ?
C57 C58 H58A 119.8 . . ?
C59 C58 H58A 119.8 . . ?
C60 C59 C58 121.1(4) . . ?
C60 C59 H59A 119.4 . . ?
C58 C59 H59A 119.4 . . ?
C59 C60 C61 121.3(4) . . ?
C59 C60 H60A 119.4 . . ?
C61 C60 H60A 119.4 . . ?
C48 C61 C56 120.2(3) . . ?
C48 C61 C60 122.8(3) . . ?
C56 C61 C60 117.0(3) . . ?
N4 C62 C63 113.0(3) . . ?
N4 C62 H62A 109.0 . . ?
C63 C62 H62A 109.0 . . ?
N4 C62 H62B 109.0 . . ?
C63 C62 H62B 109.0 . . ?
H62A C62 H62B 107.8 . . ?
C68 C63 C64 119.3(3) . . ?
C68 C63 C62 119.5(3) . . ?
C64 C63 C62 121.1(3) . . ?
C65 C64 C63 120.1(3) . . ?
C65 C64 H64A 120.0 . . ?
C63 C64 H64A 120.0 . . ?
C64 C65 C66 120.1(3) . . ?
C64 C65 H65A 119.9 . . ?
C66 C65 H65A 119.9 . . ?
C67 C66 C65 120.0(3) . . ?
C67 C66 H66A 120.0 . . ?
C65 C66 H66A 120.0 . . ?
C66 C67 C68 119.5(3) . . ?
C66 C67 H67A 120.2 . . ?
C68 C67 H67A 120.2 . . ?
C63 C68 C67 121.0(3) . . ?
C63 C68 H68A 119.5 . . ?
C67 C68 H68A 119.5 . . ?
F3 C69 F1 107.9(3) . . ?
F3 C69 F2 107.1(4) . . ?
F1 C69 F2 107.1(4) . . ?
F3 C69 S1 112.1(3) . . ?
F1 C69 S1 111.7(3) . . ?
F2 C69 S1 110.7(3) . . ?
C71 C70 Cl1 112.2(3) . . ?
C71 C70 H70A 109.2 . . ?
Cl1 C70 H70A 109.2 . . ?
C71 C70 H70B 109.2 . . ?
Cl1 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
C70 C71 Cl2 112.5(3) . . ?
C70 C71 H71A 109.1 . . ?
Cl2 C71 H71A 109.1 . . ?
C70 C71 H71B 109.1 . . ?
Cl2 C71 H71B 109.1 . . ?
H71A C71 H71B 107.8 . . ?

_refine_diff_density_max         0.632
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.060




#===END
