# Electronic Supplementary Material (ESI) for Chemical Science.
# 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.
#
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data_ag14
_database_code_depnum_ccdc_archive 'CCDC 2182448'
loop_
_audit_author_name
_audit_author_address
'Xi-Ming Luo'
;ZhengZhou university
China
;
_audit_update_record
;
2022-06-28 deposited with the CCDC. 2022-08-29 downloaded from the CCDC.
;
_audit_creation_date 2021-11-13
_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 '0.5(C104 H168 Ag28 F48 N12 O44 S12)'
_chemical_formula_sum 'C52 H84 Ag14 F24 N6 O22 S6'
_chemical_formula_weight 3303.79
_chemical_melting_point ?
_chemical_oxdiff_usercomment ' '
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 15
_space_group_name_H-M_alt 'C 1 2/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'
'-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 21.4916(4)
_cell_length_b 18.1316(4)
_cell_length_c 23.7184(4)
_cell_angle_alpha 90
_cell_angle_beta 91.945(2)
_cell_angle_gamma 90
_cell_volume 9237.2(3)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 12259
_cell_measurement_temperature 200.00(10)
_cell_measurement_theta_max 73.3950
_cell_measurement_theta_min 3.6830
_shelx_estimated_absorpt_T_max 0.185
_shelx_estimated_absorpt_T_min 0.150
_exptl_absorpt_coefficient_mu 25.507
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.17591
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour colourless
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 2.376
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 6336
_exptl_crystal_size_max 0.12
_exptl_crystal_size_mid 0.11
_exptl_crystal_size_min 0.1
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents ?
_diffrn_reflns_av_unetI/netI 0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max 23
_diffrn_reflns_limit_h_min -25
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_l_max 28
_diffrn_reflns_limit_l_min -28
_diffrn_reflns_number 13218
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full 66.499
_diffrn_reflns_theta_max 66.499
_diffrn_reflns_theta_min 3.660
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 200.00(10)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w -29.00 15.00 0.50 0.50 -- 0.00 57.00 30.00 88
2 \w -87.00 -16.00 0.50 0.50 -- 0.00 -38.00 -90.00 142
3 \w 4.00 29.00 0.50 0.50 -- 0.00 -38.00 -90.00 50
4 \w 57.00 84.00 0.50 0.50 -- 0.00 57.00 30.00 54
5 \w 87.00 147.00 0.50 2.00 -- 98.80 61.00 150.00 120
6 \w 14.00 111.00 0.50 2.00 -- 98.80 -45.00 0.00 194
7 \w 9.00 106.00 0.50 2.00 -- 98.80 -61.00 0.00 194
8 \w 103.00 141.00 0.50 2.00 -- 98.80 45.00-150.00 76
9 \w 21.00 107.00 0.50 2.00 -- 98.80 -82.00 0.00 172
10 \w 68.00 148.00 0.50 2.00 -- 98.80 82.00 120.00 160
11 \w 160.00 185.00 0.50 2.00 -- 98.80 45.00-150.00 50
12 \w 68.00 149.00 0.50 2.00 -- 98.80 61.00-150.00 162
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 0.0040841000
_diffrn_orient_matrix_UB_12 0.0581767000
_diffrn_orient_matrix_UB_13 -0.0470372000
_diffrn_orient_matrix_UB_21 0.0321955000
_diffrn_orient_matrix_UB_22 0.0537455000
_diffrn_orient_matrix_UB_23 0.0420043000
_diffrn_orient_matrix_UB_31 0.0639684000
_diffrn_orient_matrix_UB_32 -0.0307723000
_diffrn_orient_matrix_UB_33 -0.0156681000
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 11516
_reflns_number_total 13218
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 66.97
_reflns_special_details
;
_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 > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection 'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction 'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max 2.876
_refine_diff_density_min -3.667
_refine_diff_density_rms 0.399
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.071
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 629
_refine_ls_number_reflns 13218
_refine_ls_number_restraints 176
_refine_ls_R_factor_all 0.1220
_refine_ls_R_factor_gt 0.1149
_refine_ls_restrained_S_all 1.073
_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/[\s^2^(Fo^2^)+(0.2000P)^2^+300.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.3121
_refine_ls_wR_factor_ref 0.3217
_refine_special_details
;
Refined as a 2-component twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
Scales: 0.7784(16)
0.2216(16)
2. Fixed Uiso
At 1.2 times of:
All C(H) groups
At 1.5 times of:
All C(H,H,H) groups
3. Restrained distances
N2-C21 = N2-C22 = N2-C23
1.45 with sigma of 0.02
O10-C24 = O10-C21
1.2 with sigma of 0.02
O11-C27
1.2 with sigma of 0.02
O11-C28
1.2 with sigma of 0.02
N3-C28 = N3-C27
1.4 with sigma of 0.02
C27-C32
2.3 with sigma of 0.04
N2-C23 \\sim N2-C21 \\sim N2-C24 \\sim N2-C26 \\sim N2-C22 \\sim N2-C25_$1
with sigma of 0.02
N3-C30 \\sim N3-C29 \\sim N3-C32 \\sim N3-C31
with sigma of 0.02
4. Rigid bond restraints
C31, C27, O11, C28, N3, C32, C29, C30
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
O2, C10, O1
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
O2, Ag2
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(C24) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(F7) \\sim Ueq,
Uanis(O1) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F10) \\sim
Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(O11) \\sim Ueq,
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6. Others
Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C31)=Sof(H31A)=
Sof(H31B)=Sof(H31C)=1-FVAR(1)
Sof(C27)=Sof(H27)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C32)=Sof(H32A)=
Sof(H32B)=Sof(H32C)=FVAR(1)
Fixed Sof: C21(0.5) H21(0.5) C22(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C23(0.5)
H23A(0.5) H23B(0.5) H23C(0.5) C24(0.5) H24(0.5) C25(0.5) H25A(0.5) H25B(0.5)
H25C(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5)
7.a Riding coordinates:
C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
7.b Ternary CH refined with riding coordinates:
C1(H1), C4(H4), C7(H7)
7.c Aromatic/amide H refined with riding coordinates:
C18(H18), C21(H21), C24(H24), C27(H27), C28(H28)
7.d Idealised Me refined as rotating group:
C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
H8B,H8C), C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,
H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens mixed
_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 0.83918(7) 0.70786(8) 0.61248(6) 0.0476(4) Uani 1 1 d . . . . .
Ag2 Ag 0.81581(7) 0.86310(8) 0.57285(5) 0.0436(4) Uani 1 1 d . U . . .
Ag3 Ag 0.67321(7) 0.86716(8) 0.57778(6) 0.0449(4) Uani 1 1 d . . . . .
Ag4 Ag 0.64663(8) 0.71534(8) 0.62016(6) 0.0502(4) Uani 1 1 d . . . . .
Ag5 Ag 0.72599(9) 0.58353(9) 0.62423(6) 0.0581(5) Uani 1 1 d . . . . .
Ag6 Ag 0.75719(7) 0.54708(9) 0.51245(6) 0.0493(4) Uani 1 1 d . . . . .
Ag7 Ag 0.62367(7) 0.74754(8) 0.50122(6) 0.0423(4) Uani 1 1 d . . . . .
S1 S 0.7473(2) 0.7850(3) 0.63393(17) 0.0428(10) Uani 1 1 d . . . . .
S2 S 0.65620(19) 0.6232(2) 0.53335(17) 0.0330(8) Uani 1 1 d . . . . .
S3 S 0.6481(2) 0.8743(2) 0.47208(18) 0.0367(9) Uani 1 1 d . . . . .
F1 F 0.6996(10) 1.1342(10) 0.6369(11) 0.115(7) Uani 1 1 d . . . . .
F2 F 0.7534(9) 1.0782(14) 0.6964(7) 0.115(7) Uani 1 1 d . . . . .
F3 F 0.7977(11) 1.1304(11) 0.6316(10) 0.116(7) Uani 1 1 d . . . . .
F4 F 1.0224(12) 0.8970(17) 0.6820(12) 0.149(9) Uani 1 1 d . U . . .
F5 F 1.0481(9) 0.8725(14) 0.6068(11) 0.130(9) Uani 1 1 d . . . . .
F6 F 1.0517(10) 0.7900(14) 0.6618(14) 0.148(9) Uani 1 1 d . U . . .
F7 F 0.7968(11) 0.3152(11) 0.6398(8) 0.106(6) Uani 1 1 d . U . . .
F8 F 0.7474(9) 0.2909(9) 0.5640(7) 0.088(5) Uani 1 1 d . . . . .
F9 F 0.6982(11) 0.3154(10) 0.6390(10) 0.115(8) Uani 1 1 d . . . . .
F10 F 0.4490(12) 0.8058(14) 0.6881(13) 0.155(10) Uani 1 1 d . U . . .
F11 F 0.4352(10) 0.855(2) 0.6113(11) 0.168(14) Uani 1 1 d . . . . .
F12 F 0.4730(9) 0.9143(11) 0.6737(11) 0.116(8) Uani 1 1 d . . . . .
O1 O 0.6891(10) 0.9919(11) 0.6077(9) 0.087(5) Uani 1 1 d . U . . .
O2 O 0.7911(11) 0.9952(12) 0.5923(10) 0.096(6) Uani 1 1 d . U . . .
O3 O 0.9205(7) 0.8728(9) 0.6082(7) 0.060(4) Uani 1 1 d . . . . .
O4 O 0.9348(8) 0.7585(9) 0.6429(8) 0.066(4) Uani 1 1 d . . . . .
O5 O 0.5703(8) 0.8721(8) 0.6135(7) 0.060(4) Uani 1 1 d . . . . .
O6 O 0.5534(7) 0.7577(9) 0.6451(7) 0.060(4) Uani 1 1 d . . . . .
O7 O 0.7406(11) 0.4582(9) 0.6358(7) 0.084(6) Uani 1 1 d . . . . .
O8 O 0.7547(8) 0.4302(9) 0.5463(7) 0.066(4) Uani 1 1 d . . . . .
O9 O 0.8163(10) 0.6110(9) 0.6834(7) 0.072(5) Uani 1 1 d . . . . .
O10 O 0.6522(8) 0.6204(9) 0.6972(5) 0.063(4) Uani 1 1 d D . . . .
O11 O 0.5177(10) 0.7474(13) 0.4972(10) 0.092(6) Uani 1 1 d D U . . .
N1 N 0.8883(10) 0.5790(10) 0.7527(8) 0.058(4) Uani 1 1 d . . . . .
N2 N 0.5941(8) 0.5814(9) 0.7688(7) 0.052(4) Uani 1 1 d D . . . .
N3 N 0.4141(10) 0.7476(12) 0.5043(9) 0.074(5) Uani 1 1 d D U . . .
C1 C 0.7530(10) 0.8194(16) 0.7073(8) 0.059(6) Uani 1 1 d . . . . .
H1 H 0.757770 0.774670 0.730323 0.071 Uiso 1 1 calc R . . . .
C2 C 0.6945(14) 0.8511(19) 0.7244(12) 0.085(8) Uani 1 1 d . U . . .
H2A H 0.681711 0.888787 0.698006 0.128 Uiso 1 1 calc GR . . . .
H2B H 0.699910 0.872235 0.761310 0.128 Uiso 1 1 calc GR . . . .
H2C H 0.663318 0.813274 0.724986 0.128 Uiso 1 1 calc GR . . . .
C3 C 0.8085(18) 0.859(3) 0.7182(13) 0.121(16) Uani 1 1 d . . . . .
H3A H 0.799064 0.910156 0.723143 0.182 Uiso 1 1 calc GR . . . .
H3B H 0.835473 0.853177 0.687057 0.182 Uiso 1 1 calc GR . . . .
H3C H 0.828923 0.840191 0.751932 0.182 Uiso 1 1 calc GR . . . .
C4 C 0.5837(8) 0.5638(11) 0.5297(8) 0.041(4) Uani 1 1 d . . . . .
H4 H 0.553775 0.586276 0.502744 0.049 Uiso 1 1 calc R . . . .
C5 C 0.5549(11) 0.5626(14) 0.5877(10) 0.062(6) Uani 1 1 d . . . . .
H5A H 0.541423 0.611404 0.597191 0.094 Uiso 1 1 calc GR . . . .
H5B H 0.585326 0.545951 0.615401 0.094 Uiso 1 1 calc GR . . . .
H5C H 0.519855 0.529765 0.586927 0.094 Uiso 1 1 calc GR . . . .
C6 C 0.6004(10) 0.4897(13) 0.5082(12) 0.064(6) Uani 1 1 d . . . . .
H6A H 0.618719 0.494565 0.472062 0.096 Uiso 1 1 calc GR . . . .
H6B H 0.563645 0.459792 0.504638 0.096 Uiso 1 1 calc GR . . . .
H6C H 0.629745 0.466769 0.534185 0.096 Uiso 1 1 calc GR . . . .
C7 C 0.5742(8) 0.9289(11) 0.4673(8) 0.044(4) Uani 1 1 d . . . . .
H7 H 0.544359 0.905524 0.492070 0.053 Uiso 1 1 calc R . . . .
C8 C 0.5869(12) 1.0052(13) 0.4893(14) 0.077(8) Uani 1 1 d . . . . .
H8A H 0.604704 1.002249 0.526926 0.116 Uiso 1 1 calc GR . . . .
H8B H 0.548723 1.032610 0.489710 0.116 Uiso 1 1 calc GR . . . .
H8C H 0.615586 1.029687 0.465362 0.116 Uiso 1 1 calc GR . . . .
C9 C 0.5470(14) 0.9264(18) 0.4083(9) 0.085(10) Uani 1 1 d . . . . .
H9A H 0.575467 0.948776 0.383038 0.128 Uiso 1 1 calc GR . . . .
H9B H 0.508264 0.952764 0.406576 0.128 Uiso 1 1 calc GR . . . .
H9C H 0.539923 0.876007 0.397370 0.128 Uiso 1 1 calc GR . . . .
C10 C 0.7443(12) 1.0208(11) 0.6084(8) 0.053(4) Uani 1 1 d . U . . .
C11 C 0.7486(12) 1.0916(15) 0.6428(11) 0.066(6) Uani 1 1 d . . . . .
C12 C 0.9511(10) 0.8213(11) 0.6315(8) 0.044(4) Uani 1 1 d . . . . .
C13 C 1.0167(11) 0.8421(13) 0.6498(11) 0.061(6) Uani 1 1 d . . . . .
C14 C 0.7476(10) 0.4154(13) 0.5950(8) 0.051(5) Uani 1 1 d . . . . .
C15 C 0.7466(13) 0.3347(12) 0.6107(10) 0.061(6) Uani 1 1 d . . . . .
C16 C 0.5388(10) 0.8250(11) 0.6355(7) 0.044(4) Uani 1 1 d . . . . .
C17 C 0.4740(10) 0.8486(14) 0.6532(9) 0.054(5) Uani 1 1 d . . . . .
C18 C 0.8418(12) 0.5641(13) 0.7128(9) 0.058(6) Uani 1 1 d . . . . .
H18 H 0.829126 0.515416 0.708030 0.070 Uiso 1 1 calc R . . . .
C19 C 0.9137(14) 0.5218(19) 0.7845(12) 0.083(8) Uani 1 1 d . . . . .
H19A H 0.907789 0.531115 0.823747 0.125 Uiso 1 1 calc GR . . . .
H19B H 0.957432 0.518106 0.777855 0.125 Uiso 1 1 calc GR . . . .
H19C H 0.893554 0.476373 0.773801 0.125 Uiso 1 1 calc GR . . . .
C20 C 0.9035(16) 0.655(2) 0.7615(13) 0.091(9) Uani 1 1 d . . . . .
H20A H 0.935827 0.669553 0.736732 0.136 Uiso 1 1 calc GR . . . .
H20B H 0.917626 0.662694 0.799964 0.136 Uiso 1 1 calc GR . . . .
H20C H 0.867219 0.685089 0.753785 0.136 Uiso 1 1 calc GR . . . .
C21 C 0.6354(14) 0.5672(15) 0.7245(11) 0.040(8) Uani 0.5 1 d D U P A 1
H21 H 0.648956 0.519714 0.716565 0.048 Uiso 0.5 1 calc R . P A 1
C22 C 0.579(2) 0.6569(14) 0.7807(17) 0.051(9) Uani 0.5 1 d D U P A 1
H22A H 0.596462 0.688114 0.752383 0.077 Uiso 0.5 1 calc GR . P A 1
H22B H 0.596850 0.670134 0.817045 0.077 Uiso 0.5 1 calc GR . P A 1
H22C H 0.535011 0.662868 0.780480 0.077 Uiso 0.5 1 calc GR . P A 1
C23 C 0.569(2) 0.526(2) 0.8038(19) 0.059(11) Uani 0.5 1 d D U P A 1
H23A H 0.577084 0.537987 0.842707 0.089 Uiso 0.5 1 calc GR . P A 1
H23B H 0.588121 0.479080 0.795709 0.089 Uiso 0.5 1 calc GR . P A 1
H23C H 0.524880 0.522089 0.796538 0.089 Uiso 0.5 1 calc GR . P A 1
C24 C 0.617(2) 0.6373(18) 0.7341(16) 0.067(13) Uani 0.5 1 d D U P A 2
H24 H 0.605014 0.686166 0.739111 0.080 Uiso 0.5 1 calc R . P A 2
C25 C 0.444(2) 0.591(4) 0.6838(18) 0.082(15) Uani 0.5 1 d D U P B 2
H25A H 0.463155 0.638898 0.685642 0.123 Uiso 0.5 1 calc GR . P B 2
H25B H 0.418714 0.587321 0.649715 0.123 Uiso 0.5 1 calc GR . P B 2
H25C H 0.475544 0.553731 0.684030 0.123 Uiso 0.5 1 calc GR . P B 2
C26 C 0.618(3) 0.5091(19) 0.759(2) 0.079(15) Uani 0.5 1 d D U P A 2
H26A H 0.637620 0.507865 0.723493 0.119 Uiso 0.5 1 calc GR . P A 2
H26B H 0.583937 0.474337 0.758561 0.119 Uiso 0.5 1 calc GR . P A 2
H26C H 0.647290 0.496308 0.788705 0.119 Uiso 0.5 1 calc GR . P A 2
C27 C 0.4742(12) 0.723(2) 0.5186(19) 0.078(9) Uani 0.59(5) 1 d D U P C 1
H27 H 0.479696 0.687242 0.546120 0.094 Uiso 0.59(5) 1 calc R . P C 1
C28 C 0.4693(13) 0.773(3) 0.483(2) 0.073(10) Uani 0.41(5) 1 d D U P C 2
H28 H 0.468103 0.811652 0.456595 0.088 Uiso 0.41(5) 1 calc R . P C 2
C29 C 0.372(3) 0.802(4) 0.483(4) 0.072(14) Uani 0.41(5) 1 d D U P C 2
H29A H 0.373078 0.843824 0.507619 0.108 Uiso 0.41(5) 1 calc GR . P C 2
H29B H 0.330869 0.781790 0.480657 0.108 Uiso 0.41(5) 1 calc GR . P C 2
H29C H 0.384295 0.816705 0.446032 0.108 Uiso 0.41(5) 1 calc GR . P C 2
C30 C 0.390(3) 0.801(3) 0.467(3) 0.088(14) Uani 0.59(5) 1 d D U P C 1
H30A H 0.352729 0.821988 0.481528 0.132 Uiso 0.59(5) 1 calc GR . P C 1
H30B H 0.379939 0.778479 0.430837 0.132 Uiso 0.59(5) 1 calc GR . P C 1
H30C H 0.420079 0.839292 0.461837 0.132 Uiso 0.59(5) 1 calc GR . P C 1
C31 C 0.391(4) 0.697(5) 0.543(4) 0.071(16) Uani 0.41(5) 1 d D U P C 2
H31A H 0.347614 0.711071 0.541110 0.107 Uiso 0.41(5) 1 d R . P C 2
H31B H 0.405804 0.698052 0.581540 0.107 Uiso 0.41(5) 1 d R . P C 2
H31C H 0.394634 0.647522 0.528550 0.107 Uiso 0.41(5) 1 d R . P C 2
C32 C 0.374(2) 0.704(4) 0.537(3) 0.079(13) Uani 0.59(5) 1 d D U P C 1
H32A H 0.398414 0.670822 0.560579 0.118 Uiso 0.59(5) 1 d R . P C 1
H32B H 0.350864 0.676572 0.509129 0.118 Uiso 0.59(5) 1 d R . P C 1
H32C H 0.346034 0.731072 0.560119 0.118 Uiso 0.59(5) 1 d R . P C 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0624(9) 0.0424(7) 0.0387(7) 0.0102(6) 0.0101(6) 0.0064(6)
Ag2 0.0477(7) 0.0483(8) 0.0351(7) 0.0104(5) 0.0076(5) 0.0087(6)
Ag3 0.0523(8) 0.0471(8) 0.0350(7) 0.0074(5) -0.0006(6) -0.0021(6)
Ag4 0.0635(9) 0.0473(8) 0.0403(7) 0.0107(6) 0.0061(6) 0.0031(7)
Ag5 0.0775(11) 0.0581(9) 0.0384(7) 0.0017(6) -0.0040(7) 0.0131(8)
Ag6 0.0553(8) 0.0560(9) 0.0369(7) 0.0115(6) 0.0050(6) 0.0004(6)
Ag7 0.0494(8) 0.0391(7) 0.0385(7) 0.0091(5) 0.0044(6) 0.0039(6)
S1 0.047(2) 0.058(3) 0.0244(18) 0.0078(18) 0.0032(17) 0.005(2)
S2 0.036(2) 0.0309(19) 0.0322(19) 0.0048(15) 0.0057(15) 0.0011(15)
S3 0.040(2) 0.036(2) 0.034(2) 0.0056(16) 0.0013(16) 0.0079(17)
F1 0.098(14) 0.071(11) 0.17(2) -0.028(12) -0.023(13) 0.035(10)
F2 0.106(14) 0.18(2) 0.059(9) -0.059(12) -0.003(9) -0.007(14)
F3 0.112(16) 0.089(13) 0.149(19) -0.029(12) 0.036(14) -0.031(11)
F4 0.115(15) 0.181(19) 0.151(17) -0.080(15) -0.021(13) -0.021(14)
F5 0.079(12) 0.16(2) 0.15(2) 0.066(17) 0.001(12) -0.043(13)
F6 0.084(12) 0.123(15) 0.23(2) 0.066(15) -0.048(14) -0.007(11)
F7 0.132(14) 0.087(11) 0.095(11) -0.001(9) -0.050(11) 0.023(10)
F8 0.120(14) 0.074(10) 0.068(9) -0.023(8) -0.004(9) -0.008(9)
F9 0.127(17) 0.078(11) 0.143(18) -0.002(11) 0.067(15) -0.025(11)
F10 0.121(14) 0.137(16) 0.21(2) 0.073(15) 0.089(15) 0.051(13)
F11 0.074(12) 0.28(4) 0.15(2) -0.10(2) -0.046(13) 0.062(17)
F12 0.078(11) 0.093(13) 0.18(2) -0.061(14) 0.021(12) 0.010(9)
O1 0.086(8) 0.072(9) 0.101(11) -0.015(8) -0.008(8) -0.002(8)
O2 0.105(9) 0.075(8) 0.109(11) -0.018(9) 0.032(9) -0.001(8)
O3 0.057(9) 0.057(9) 0.065(10) 0.020(7) -0.010(7) 0.000(7)
O4 0.055(9) 0.064(10) 0.077(11) 0.016(9) -0.010(8) -0.015(8)
O5 0.068(10) 0.051(8) 0.062(9) 0.010(7) 0.011(8) 0.004(7)
O6 0.059(9) 0.067(10) 0.055(9) 0.008(7) 0.009(7) 0.013(8)
O7 0.15(2) 0.050(9) 0.054(10) -0.001(8) -0.024(11) 0.007(10)
O8 0.080(11) 0.063(9) 0.056(9) 0.012(8) 0.015(8) 0.014(8)
O9 0.112(15) 0.056(9) 0.049(9) 0.022(8) 0.007(9) 0.011(9)
O10 0.087(11) 0.077(11) 0.025(6) 0.016(7) 0.015(7) -0.004(9)
O11 0.075(8) 0.102(11) 0.100(11) -0.010(9) 0.003(8) 0.005(8)
N1 0.065(11) 0.051(10) 0.058(11) 0.001(9) 0.003(9) -0.012(9)
N2 0.055(10) 0.063(11) 0.038(8) 0.004(8) 0.010(7) -0.005(8)
N3 0.064(7) 0.086(10) 0.071(9) -0.029(7) 0.001(7) 0.000(7)
C1 0.056(12) 0.096(18) 0.026(9) -0.006(10) -0.002(8) 0.014(12)
C2 0.080(16) 0.107(18) 0.068(14) -0.012(14) 0.009(12) 0.021(15)
C3 0.11(3) 0.19(4) 0.058(17) -0.04(2) 0.004(17) -0.05(3)
C4 0.028(8) 0.059(11) 0.037(9) 0.000(8) 0.004(7) -0.016(8)
C5 0.062(13) 0.065(14) 0.060(14) 0.006(11) 0.008(11) -0.028(11)
C6 0.042(11) 0.054(12) 0.096(18) -0.027(13) 0.014(11) -0.014(10)
C7 0.035(9) 0.055(11) 0.042(10) 0.007(9) 0.003(7) 0.015(8)
C8 0.059(14) 0.047(13) 0.13(2) 0.000(14) 0.002(15) 0.026(11)
C9 0.10(2) 0.13(2) 0.027(10) 0.002(12) -0.026(11) 0.061(19)
C10 0.082(11) 0.039(10) 0.039(9) 0.002(8) 0.000(9) 0.008(8)
C11 0.059(14) 0.068(15) 0.071(16) -0.012(12) -0.001(12) -0.004(12)
C12 0.053(11) 0.048(11) 0.033(9) 0.007(8) 0.014(8) -0.005(9)
C13 0.060(13) 0.048(12) 0.073(15) 0.020(12) -0.013(11) -0.003(10)
C14 0.046(11) 0.068(13) 0.039(10) -0.003(10) -0.007(8) -0.003(10)
C15 0.083(17) 0.039(11) 0.062(14) 0.003(10) -0.001(12) 0.003(11)
C16 0.052(11) 0.050(11) 0.030(9) -0.001(8) 0.000(8) 0.007(9)
C17 0.046(11) 0.066(14) 0.051(12) 0.006(11) 0.006(9) -0.003(10)
C18 0.082(16) 0.051(12) 0.041(11) 0.005(9) 0.002(10) -0.007(11)
C19 0.078(18) 0.10(2) 0.067(16) 0.029(16) 0.000(13) 0.003(16)
C20 0.09(2) 0.10(2) 0.076(18) -0.002(18) -0.004(16) -0.030(18)
C21 0.043(12) 0.038(12) 0.039(12) 0.000(10) -0.005(10) 0.002(10)
C22 0.057(18) 0.060(19) 0.038(16) 0.003(15) 0.020(14) 0.016(16)
C23 0.06(2) 0.06(2) 0.055(19) 0.016(16) 0.015(16) -0.004(17)
C24 0.067(16) 0.069(16) 0.064(16) -0.003(12) 0.000(12) 0.006(12)
C25 0.08(2) 0.10(3) 0.06(2) 0.00(2) -0.002(19) 0.00(2)
C26 0.08(2) 0.08(2) 0.08(2) 0.01(2) 0.000(19) 0.00(2)
C27 0.079(10) 0.078(15) 0.078(15) -0.010(11) 0.000(10) 0.003(10)
C28 0.078(11) 0.071(16) 0.070(16) -0.008(12) 0.004(11) 0.002(10)
C29 0.072(17) 0.08(2) 0.07(3) -0.004(19) 0.01(2) -0.014(17)
C30 0.09(2) 0.09(2) 0.08(2) -0.002(16) -0.001(18) -0.009(17)
C31 0.06(3) 0.07(2) 0.08(3) -0.011(17) 0.00(2) 0.018(19)
C32 0.073(17) 0.08(2) 0.08(2) 0.001(17) -0.011(18) 0.015(18)
_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 Ag2 3.0044(19) . ?
Ag1 Ag5 3.335(2) . ?
Ag1 Ag7 2.9512(19) 7_666 ?
Ag1 S1 2.486(5) . ?
Ag1 S3 2.520(4) 7_666 ?
Ag1 O4 2.342(16) . ?
Ag1 O9 2.492(15) . ?
Ag2 Ag3 3.072(2) . ?
Ag2 Ag6 2.9985(19) 7_666 ?
Ag2 Ag7 2.993(2) 7_666 ?
Ag2 S1 2.533(5) . ?
Ag2 S2 2.621(4) 7_666 ?
Ag2 O2 2.50(2) . ?
Ag2 O3 2.381(16) . ?
Ag3 Ag4 2.992(2) . ?
Ag3 Ag6 3.0747(19) 7_666 ?
Ag3 Ag7 3.001(2) . ?
Ag3 S1 2.527(5) . ?
Ag3 S3 2.550(4) . ?
Ag3 O1 2.39(2) . ?
Ag3 O5 2.397(16) . ?
Ag4 Ag5 2.936(2) . ?
Ag4 Ag7 2.907(2) . ?
Ag4 S1 2.518(5) . ?
Ag4 S2 2.665(4) . ?
Ag4 O6 2.243(16) . ?
Ag4 O10 2.511(13) . ?
Ag5 Ag6 2.835(2) . ?
Ag5 S2 2.682(4) . ?
Ag5 O7 2.309(17) . ?
Ag5 O9 2.41(2) . ?
Ag5 O10 2.478(15) . ?
Ag6 S2 2.633(4) . ?
Ag6 S3 2.502(5) 7_666 ?
Ag6 O8 2.268(16) . ?
Ag7 S2 2.474(4) . ?
Ag7 S3 2.461(4) . ?
Ag7 O11 2.28(2) . ?
S1 C1 1.85(2) . ?
S2 C4 1.893(17) . ?
S3 C7 1.873(18) . ?
F1 C11 1.31(3) . ?
F2 C11 1.29(3) . ?
F3 C11 1.30(3) . ?
F4 C13 1.26(3) . ?
F5 C13 1.36(3) . ?
F6 C13 1.24(3) . ?
F7 C15 1.31(3) . ?
F8 C15 1.36(3) . ?
F9 C15 1.31(3) . ?
F10 C17 1.27(3) . ?
F11 C17 1.28(3) . ?
F12 C17 1.29(3) . ?
O1 C10 1.30(3) . ?
O2 C10 1.18(3) . ?
O3 C12 1.26(3) . ?
O4 C12 1.22(3) . ?
O5 C16 1.22(3) . ?
O6 C16 1.28(3) . ?
O7 C14 1.25(3) . ?
O8 C14 1.20(3) . ?
O9 C18 1.22(3) . ?
O10 C21 1.22(2) . ?
O10 C24 1.22(2) . ?
O11 C27 1.16(2) . ?
O11 C28 1.18(2) . ?
N1 C18 1.38(3) . ?
N1 C19 1.38(3) . ?
N1 C20 1.44(4) . ?
N2 C21 1.422(17) . ?
N2 C22 1.435(17) . ?
N2 C23 1.428(17) . ?
N2 C24 1.40(2) . ?
N2 C25 1.42(2) 2_656 ?
N2 C26 1.43(2) . ?
N3 C27 1.39(2) . ?
N3 C28 1.39(3) . ?
N3 C29 1.42(3) . ?
N3 C30 1.41(3) . ?
N3 C31 1.41(3) . ?
N3 C32 1.42(3) . ?
C1 H1 0.9800 . ?
C1 C2 1.45(3) . ?
C1 C3 1.41(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4 0.9800 . ?
C4 C5 1.53(3) . ?
C4 C6 1.48(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9800 . ?
C7 C8 1.50(3) . ?
C7 C9 1.50(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.52(3) . ?
C12 C13 1.51(3) . ?
C14 C15 1.51(3) . ?
C16 C17 1.53(3) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9603 . ?
C31 H31B 0.9599 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9605 . ?
C32 H32B 0.9605 . ?
C32 H32C 0.9607 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag2 Ag1 Ag5 123.00(6) . . ?
Ag7 Ag1 Ag2 60.33(4) 7_666 . ?
Ag7 Ag1 Ag5 118.83(6) 7_666 . ?
S1 Ag1 Ag2 53.94(11) . . ?
S1 Ag1 Ag5 77.10(13) . . ?
S1 Ag1 Ag7 105.91(11) . 7_666 ?
S1 Ag1 S3 127.13(16) . 7_666 ?
S1 Ag1 O9 94.7(5) . . ?
S3 Ag1 Ag2 109.03(10) 7_666 . ?
S3 Ag1 Ag5 76.48(11) 7_666 . ?
S3 Ag1 Ag7 52.76(10) 7_666 7_666 ?
O4 Ag1 Ag2 82.2(4) . . ?
O4 Ag1 Ag5 150.9(4) . . ?
O4 Ag1 Ag7 85.0(4) . 7_666 ?
O4 Ag1 S1 114.3(5) . . ?
O4 Ag1 S3 111.0(5) . 7_666 ?
O4 Ag1 O9 105.0(6) . . ?
O9 Ag1 Ag2 146.8(4) . . ?
O9 Ag1 Ag5 46.0(5) . . ?
O9 Ag1 Ag7 151.1(4) . 7_666 ?
O9 Ag1 S3 98.6(4) . 7_666 ?
Ag1 Ag2 Ag3 99.61(6) . . ?
Ag6 Ag2 Ag1 142.94(7) 7_666 . ?
Ag6 Ag2 Ag3 60.85(5) 7_666 . ?
Ag7 Ag2 Ag1 58.96(4) 7_666 . ?
Ag7 Ag2 Ag3 119.50(6) 7_666 . ?
Ag7 Ag2 Ag6 101.29(5) 7_666 7_666 ?
S1 Ag2 Ag1 52.52(11) . . ?
S1 Ag2 Ag3 52.53(11) . . ?
S1 Ag2 Ag6 112.88(12) . 7_666 ?
S1 Ag2 Ag7 103.51(12) . 7_666 ?
S1 Ag2 S2 139.43(15) . 7_666 ?
S2 Ag2 Ag1 110.38(10) 7_666 . ?
S2 Ag2 Ag3 107.23(10) 7_666 . ?
S2 Ag2 Ag6 55.38(9) 7_666 7_666 ?
S2 Ag2 Ag7 51.77(9) 7_666 7_666 ?
O2 Ag2 Ag1 151.0(6) . . ?
O2 Ag2 Ag3 75.6(6) . . ?
O2 Ag2 Ag6 59.6(6) . 7_666 ?
O2 Ag2 Ag7 148.2(5) . 7_666 ?
O2 Ag2 S1 107.4(5) . . ?
O2 Ag2 S2 98.2(6) . 7_666 ?
O3 Ag2 Ag1 79.2(4) . . ?
O3 Ag2 Ag3 156.5(4) . . ?
O3 Ag2 Ag6 131.6(4) . 7_666 ?
O3 Ag2 Ag7 80.3(4) . 7_666 ?
O3 Ag2 S1 113.6(4) . . ?
O3 Ag2 S2 94.9(4) . 7_666 ?
O3 Ag2 O2 93.9(7) . . ?
Ag2 Ag3 Ag6 58.40(4) . 7_666 ?
Ag4 Ag3 Ag2 101.12(6) . . ?
Ag4 Ag3 Ag6 143.33(7) . 7_666 ?
Ag4 Ag3 Ag7 58.03(5) . . ?
Ag7 Ag3 Ag2 107.07(6) . . ?
Ag7 Ag3 Ag6 96.62(5) . 7_666 ?
S1 Ag3 Ag2 52.71(11) . . ?
S1 Ag3 Ag4 53.48(12) . . ?
S1 Ag3 Ag6 110.61(12) . 7_666 ?
S1 Ag3 Ag7 95.59(12) . . ?
S1 Ag3 S3 131.04(15) . . ?
S3 Ag3 Ag2 98.15(11) . . ?
S3 Ag3 Ag4 109.91(11) . . ?
S3 Ag3 Ag6 51.80(11) . 7_666 ?
S3 Ag3 Ag7 51.88(10) . . ?
O1 Ag3 Ag2 84.3(5) . . ?
O1 Ag3 Ag4 142.9(6) . . ?
O1 Ag3 Ag6 70.1(6) . 7_666 ?
O1 Ag3 Ag7 155.1(5) . . ?
O1 Ag3 S1 108.7(5) . . ?
O1 Ag3 S3 105.5(6) . . ?
O1 Ag3 O5 89.1(7) . . ?
O5 Ag3 Ag2 161.5(4) . . ?
O5 Ag3 Ag4 74.1(4) . . ?
O5 Ag3 Ag6 134.7(4) . 7_666 ?
O5 Ag3 Ag7 85.9(4) . . ?
O5 Ag3 S1 114.1(4) . . ?
O5 Ag3 S3 100.3(4) . . ?
Ag5 Ag4 Ag3 129.98(7) . . ?
Ag7 Ag4 Ag3 61.13(5) . . ?
Ag7 Ag4 Ag5 105.94(6) . . ?
S1 Ag4 Ag3 53.76(11) . . ?
S1 Ag4 Ag5 84.74(12) . . ?
S1 Ag4 Ag7 98.16(11) . . ?
S1 Ag4 S2 109.05(14) . . ?
S2 Ag4 Ag3 107.26(10) . . ?
S2 Ag4 Ag5 56.97(9) . . ?
S2 Ag4 Ag7 52.50(9) . . ?
O6 Ag4 Ag3 87.5(4) . . ?
O6 Ag4 Ag5 142.4(4) . . ?
O6 Ag4 Ag7 93.6(4) . . ?
O6 Ag4 S1 124.4(5) . . ?
O6 Ag4 S2 120.7(5) . . ?
O6 Ag4 O10 93.7(6) . . ?
O10 Ag4 Ag3 150.5(4) . . ?
O10 Ag4 Ag5 53.4(4) . . ?
O10 Ag4 Ag7 147.9(4) . . ?
O10 Ag4 S1 103.3(4) . . ?
O10 Ag4 S2 97.4(4) . . ?
Ag4 Ag5 Ag1 82.62(6) . . ?
Ag6 Ag5 Ag1 83.29(6) . . ?
Ag6 Ag5 Ag4 108.34(6) . . ?
S2 Ag5 Ag1 98.13(10) . . ?
S2 Ag5 Ag4 56.43(10) . . ?
S2 Ag5 Ag6 56.93(9) . . ?
O7 Ag5 Ag1 125.3(6) . . ?
O7 Ag5 Ag4 151.8(6) . . ?
O7 Ag5 Ag6 81.1(5) . . ?
O7 Ag5 S2 115.4(5) . . ?
O7 Ag5 O9 91.8(6) . . ?
O7 Ag5 O10 105.7(7) . . ?
O9 Ag5 Ag1 48.2(4) . . ?
O9 Ag5 Ag4 107.9(4) . . ?
O9 Ag5 Ag6 112.4(4) . . ?
O9 Ag5 S2 146.2(4) . . ?
O9 Ag5 O10 93.4(6) . . ?
O10 Ag5 Ag1 111.2(4) . . ?
O10 Ag5 Ag4 54.5(3) . . ?
O10 Ag5 Ag6 153.3(4) . . ?
O10 Ag5 S2 97.8(4) . . ?
Ag2 Ag6 Ag3 60.75(4) 7_666 7_666 ?
Ag5 Ag6 Ag2 111.69(7) . 7_666 ?
Ag5 Ag6 Ag3 132.00(7) . 7_666 ?
S2 Ag6 Ag2 55.02(9) . 7_666 ?
S2 Ag6 Ag3 106.84(10) . 7_666 ?
S2 Ag6 Ag5 58.61(10) . . ?
S3 Ag6 Ag2 101.17(11) 7_666 7_666 ?
S3 Ag6 Ag3 53.22(10) 7_666 7_666 ?
S3 Ag6 Ag5 86.97(11) 7_666 . ?
S3 Ag6 S2 110.22(14) 7_666 . ?
O8 Ag6 Ag2 136.8(5) . 7_666 ?
O8 Ag6 Ag3 137.5(4) . 7_666 ?
O8 Ag6 Ag5 83.0(4) . . ?
O8 Ag6 S2 113.2(4) . . ?
O8 Ag6 S3 120.6(5) . 7_666 ?
Ag1 Ag7 Ag2 60.72(5) 7_666 7_666 ?
Ag1 Ag7 Ag3 104.69(6) 7_666 . ?
Ag2 Ag7 Ag3 133.42(6) 7_666 . ?
Ag4 Ag7 Ag1 154.11(7) . 7_666 ?
Ag4 Ag7 Ag2 111.86(6) . 7_666 ?
Ag4 Ag7 Ag3 60.84(5) . . ?
S2 Ag7 Ag1 116.68(11) . 7_666 ?
S2 Ag7 Ag2 56.35(10) . 7_666 ?
S2 Ag7 Ag3 112.44(11) . . ?
S2 Ag7 Ag4 58.73(10) . . ?
S3 Ag7 Ag1 54.60(11) . 7_666 ?
S3 Ag7 Ag2 111.09(11) . 7_666 ?
S3 Ag7 Ag3 54.58(11) . . ?
S3 Ag7 Ag4 115.41(12) . . ?
S3 Ag7 S2 151.27(15) . . ?
O11 Ag7 Ag1 105.2(6) . 7_666 ?
O11 Ag7 Ag2 115.4(6) . 7_666 ?
O11 Ag7 Ag3 111.1(6) . . ?
O11 Ag7 Ag4 100.2(6) . . ?
O11 Ag7 S2 106.5(6) . . ?
O11 Ag7 S3 102.2(6) . . ?
Ag1 S1 Ag2 73.54(13) . . ?
Ag1 S1 Ag3 135.60(18) . . ?
Ag1 S1 Ag4 112.1(2) . . ?
Ag3 S1 Ag2 74.76(13) . . ?
Ag4 S1 Ag2 136.05(18) . . ?
Ag4 S1 Ag3 72.76(13) . . ?
C1 S1 Ag1 110.8(7) . . ?
C1 S1 Ag2 109.2(9) . . ?
C1 S1 Ag3 108.6(8) . . ?
C1 S1 Ag4 108.7(8) . . ?
Ag2 S2 Ag4 135.14(16) 7_666 . ?
Ag2 S2 Ag5 131.11(16) 7_666 . ?
Ag2 S2 Ag6 69.60(11) 7_666 . ?
Ag4 S2 Ag5 66.60(11) . . ?
Ag6 S2 Ag4 124.03(16) . . ?
Ag6 S2 Ag5 64.46(10) . . ?
Ag7 S2 Ag2 71.88(11) . 7_666 ?
Ag7 S2 Ag4 68.77(11) . . ?
Ag7 S2 Ag5 129.52(17) . . ?
Ag7 S2 Ag6 130.22(16) . . ?
C4 S2 Ag2 103.0(6) . 7_666 ?
C4 S2 Ag4 107.9(6) . . ?
C4 S2 Ag5 108.8(6) . . ?
C4 S2 Ag6 112.1(7) . . ?
C4 S2 Ag7 106.3(7) . . ?
Ag1 S3 Ag3 136.67(17) 7_666 . ?
Ag6 S3 Ag1 110.11(17) 7_666 7_666 ?
Ag6 S3 Ag3 74.98(13) 7_666 . ?
Ag7 S3 Ag1 72.64(13) . 7_666 ?
Ag7 S3 Ag3 73.54(12) . . ?
Ag7 S3 Ag6 132.16(18) . 7_666 ?
C7 S3 Ag1 112.3(6) . 7_666 ?
C7 S3 Ag3 103.7(6) . . ?
C7 S3 Ag6 113.1(7) . 7_666 ?
C7 S3 Ag7 108.8(7) . . ?
C10 O1 Ag3 120.5(16) . . ?
C10 O2 Ag2 128.6(19) . . ?
C12 O3 Ag2 124.9(14) . . ?
C12 O4 Ag1 123.4(15) . . ?
C16 O5 Ag3 131.2(14) . . ?
C16 O6 Ag4 119.8(14) . . ?
C14 O7 Ag5 122.6(15) . . ?
C14 O8 Ag6 123.7(16) . . ?
Ag5 O9 Ag1 85.8(5) . . ?
C18 O9 Ag1 141.5(18) . . ?
C18 O9 Ag5 121.8(17) . . ?
Ag5 O10 Ag4 72.1(3) . . ?
C21 O10 Ag4 157(2) . . ?
C21 O10 Ag5 111.3(14) . . ?
C24 O10 Ag4 109.5(19) . . ?
C24 O10 Ag5 178(2) . . ?
C27 O11 Ag7 143(2) . . ?
C28 O11 Ag7 152(3) . . ?
C18 N1 C19 119(2) . . ?
C18 N1 C20 116(2) . . ?
C19 N1 C20 124(2) . . ?
C21 N2 C22 118(2) . . ?
C21 N2 C23 124(3) . . ?
C21 N2 C25 175(3) . 2_656 ?
C23 N2 C22 118(3) . . ?
C24 N2 C26 116(3) . . ?
C25 N2 C26 117(4) 2_656 . ?
C27 N3 C30 134(4) . . ?
C27 N3 C32 105(3) . . ?
C28 N3 C29 100(4) . . ?
C28 N3 C31 142(4) . . ?
C30 N3 C32 121(4) . . ?
C31 N3 C29 117(5) . . ?
S1 C1 H1 104.3 . . ?
C2 C1 S1 111.4(18) . . ?
C2 C1 H1 104.3 . . ?
C3 C1 S1 111.9(18) . . ?
C3 C1 H1 104.3 . . ?
C3 C1 C2 119(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
S2 C4 H4 108.4 . . ?
C5 C4 S2 108.9(13) . . ?
C5 C4 H4 108.4 . . ?
C6 C4 S2 108.8(13) . . ?
C6 C4 H4 108.4 . . ?
C6 C4 C5 113.9(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
S3 C7 H7 107.8 . . ?
C8 C7 S3 108.7(14) . . ?
C8 C7 H7 107.8 . . ?
C9 C7 S3 110.1(15) . . ?
C9 C7 H7 107.8 . . ?
C9 C7 C8 114(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 C11 113(2) . . ?
O2 C10 O1 129(2) . . ?
O2 C10 C11 118(2) . . ?
F1 C11 C10 114(2) . . ?
F2 C11 F1 105(2) . . ?
F2 C11 F3 105(2) . . ?
F2 C11 C10 112(2) . . ?
F3 C11 F1 108(3) . . ?
F3 C11 C10 112(2) . . ?
O3 C12 C13 114.1(18) . . ?
O4 C12 O3 130(2) . . ?
O4 C12 C13 116.1(19) . . ?
F4 C13 F5 95(2) . . ?
F4 C13 C12 116(2) . . ?
F5 C13 C12 112(2) . . ?
F6 C13 F4 115(3) . . ?
F6 C13 F5 100(3) . . ?
F6 C13 C12 115(2) . . ?
O7 C14 C15 114(2) . . ?
O8 C14 O7 129(2) . . ?
O8 C14 C15 117(2) . . ?
F7 C15 F8 104(2) . . ?
F7 C15 C14 112(2) . . ?
F8 C15 C14 111.3(19) . . ?
F9 C15 F7 108(3) . . ?
F9 C15 F8 107(2) . . ?
F9 C15 C14 114(2) . . ?
O5 C16 O6 127(2) . . ?
O5 C16 C17 116.5(18) . . ?
O6 C16 C17 116.1(19) . . ?
F10 C17 F11 107(3) . . ?
F10 C17 F12 108(2) . . ?
F10 C17 C16 115(2) . . ?
F11 C17 F12 101(2) . . ?
F11 C17 C16 113(2) . . ?
F12 C17 C16 113(2) . . ?
O9 C18 N1 124(2) . . ?
O9 C18 H18 118.0 . . ?
N1 C18 H18 118.0 . . ?
N1 C19 H19A 109.5 . . ?
N1 C19 H19B 109.5 . . ?
N1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O10 C21 N2 117(2) . . ?
O10 C21 H21 121.6 . . ?
N2 C21 H21 121.6 . . ?
N2 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
N2 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N2 C23 H23A 109.5 . . ?
N2 C23 H23B 109.5 . . ?
N2 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O10 C24 N2 118(3) . . ?
O10 C24 H24 120.8 . . ?
N2 C24 H24 120.8 . . ?
N2 C25 H25A 109.5 2_656 . ?
N2 C25 H25B 109.5 2_656 . ?
N2 C25 H25C 109.5 2_656 . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O11 C27 N3 122(3) . . ?
O11 C27 H27 119.1 . . ?
N3 C27 H27 119.1 . . ?
O11 C28 N3 121(4) . . ?
O11 C28 H28 119.6 . . ?
N3 C28 H28 119.6 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 H31A 99.1 . . ?
N3 C31 H31B 119.1 . . ?
N3 C31 H31C 109.7 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.4 . . ?
N3 C32 H32A 109.9 . . ?
N3 C32 H32B 102.7 . . ?
N3 C32 H32C 115.7 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.4 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 S1 C1 C2 -168(2) . . . . ?
Ag1 S1 C1 C3 56(3) . . . . ?
Ag1 S3 C7 C8 -140.5(16) 7_666 . . . ?
Ag1 S3 C7 C9 -14(2) 7_666 . . . ?
Ag1 O4 C12 O3 8(3) . . . . ?
Ag1 O4 C12 C13 -174.2(16) . . . . ?
Ag1 O9 C18 N1 59(4) . . . . ?
Ag2 S1 C1 C2 113(2) . . . . ?
Ag2 S1 C1 C3 -23(3) . . . . ?
Ag2 S2 C4 C5 -169.7(14) 7_666 . . . ?
Ag2 S2 C4 C6 65.6(16) 7_666 . . . ?
Ag2 O2 C10 O1 -18(4) . . . . ?
Ag2 O2 C10 C11 151.2(19) . . . . ?
Ag2 O3 C12 O4 -3(3) . . . . ?
Ag2 O3 C12 C13 179.7(15) . . . . ?
Ag3 S1 C1 C2 33(2) . . . . ?
Ag3 S1 C1 C3 -103(3) . . . . ?
Ag3 S3 C7 C8 64.1(17) . . . . ?
Ag3 S3 C7 C9 -169.8(18) . . . . ?
Ag3 O1 C10 O2 5(4) . . . . ?
Ag3 O1 C10 C11 -164.5(16) . . . . ?
Ag3 O5 C16 O6 -1(3) . . . . ?
Ag3 O5 C16 C17 -179.9(14) . . . . ?
Ag4 S1 C1 C2 -44(2) . . . . ?
Ag4 S1 C1 C3 180(3) . . . . ?
Ag4 S2 C4 C5 -22.6(17) . . . . ?
Ag4 S2 C4 C6 -147.4(15) . . . . ?
Ag4 O6 C16 O5 0(3) . . . . ?
Ag4 O6 C16 C17 179.2(14) . . . . ?
Ag4 O10 C21 N2 -87(5) . . . . ?
Ag4 O10 C24 N2 156(3) . . . . ?
Ag5 S2 C4 C5 48.0(16) . . . . ?
Ag5 S2 C4 C6 -76.7(16) . . . . ?
Ag5 O7 C14 O8 9(4) . . . . ?
Ag5 O7 C14 C15 -171.2(16) . . . . ?
Ag5 O9 C18 N1 -171.2(17) . . . . ?
Ag5 O10 C21 N2 178(2) . . . . ?
Ag6 S2 C4 C5 117.3(15) . . . . ?
Ag6 S2 C4 C6 -7.4(17) . . . . ?
Ag6 S3 C7 C8 -15.2(18) 7_666 . . . ?
Ag6 S3 C7 C9 110.9(19) 7_666 . . . ?
Ag6 O8 C14 O7 0(4) . . . . ?
Ag6 O8 C14 C15 179.6(15) . . . . ?
Ag7 S2 C4 C5 -95.1(15) . . . . ?
Ag7 S2 C4 C6 140.2(15) . . . . ?
Ag7 S3 C7 C8 141.1(16) . . . . ?
Ag7 S3 C7 C9 -92.8(19) . . . . ?
Ag7 O11 C27 N3 172(2) . . . . ?
Ag7 O11 C28 N3 -169(3) . . . . ?
O1 C10 C11 F1 -39(3) . . . . ?
O1 C10 C11 F2 79(3) . . . . ?
O1 C10 C11 F3 -163(2) . . . . ?
O2 C10 C11 F1 150(3) . . . . ?
O2 C10 C11 F2 -92(3) . . . . ?
O2 C10 C11 F3 26(4) . . . . ?
O3 C12 C13 F4 56(3) . . . . ?
O3 C12 C13 F5 -53(3) . . . . ?
O3 C12 C13 F6 -165(3) . . . . ?
O4 C12 C13 F4 -122(3) . . . . ?
O4 C12 C13 F5 130(2) . . . . ?
O4 C12 C13 F6 17(4) . . . . ?
O5 C16 C17 F10 -163(3) . . . . ?
O5 C16 C17 F11 75(3) . . . . ?
O5 C16 C17 F12 -39(3) . . . . ?
O6 C16 C17 F10 18(3) . . . . ?
O6 C16 C17 F11 -104(3) . . . . ?
O6 C16 C17 F12 142(2) . . . . ?
O7 C14 C15 F7 -71(3) . . . . ?
O7 C14 C15 F8 173(2) . . . . ?
O7 C14 C15 F9 52(3) . . . . ?
O8 C14 C15 F7 109(3) . . . . ?
O8 C14 C15 F8 -7(3) . . . . ?
O8 C14 C15 F9 -128(3) . . . . ?
C19 N1 C18 O9 179(3) . . . . ?
C20 N1 C18 O9 4(4) . . . . ?
C22 N2 C21 O10 -5(4) . . . . ?
C23 N2 C21 O10 179(3) . . . . ?
C25 N2 C24 O10 175(4) 2_656 . . . ?
C26 N2 C24 O10 3(6) . . . . ?
C29 N3 C28 O11 171(7) . . . . ?
C30 N3 C27 O11 -2(8) . . . . ?
C31 N3 C28 O11 2(13) . . . . ?
C32 N3 C27 O11 178(5) . . . . ?
_shelx_res_file
;
TITL ag14_a.res in C2/c
ag14.res
created by SHELXL-2016/6 at 11:24:43 on 13-Nov-2021
REM Old TITL Ag14 in C2/m
REM SHELXT solution in C2/c
REM R1 0.180, Rweak 0.058, Alpha 0.074, Orientation as input
REM Formula found by SHELXT: C26 N4 O18 Ag7 S3
CELL 1.54184 21.4916 18.1316 23.7184 90 91.945 90
ZERR 4 0.0004 0.0004 0.0004 0 0.002 0
LATT 7
SYMM -X,+Y,0.5-Z
SFAC C H Ag F N O S
UNIT 208 336 56 96 24 88 24
EQIV $1 1-X,+Y,1.5-Z
DFIX 1.45 N2 C21 N2 C22 N2 C23
DFIX 1.2 O10 C24 O10 C21
DFIX 1.2 O11 C27
DFIX 1.2 O11 C28
DFIX 1.4 N3 C28 N3 C27
SADI N2 C23 N2 C21 N2 C24 N2 C26 N2 C22 N2 C25_$1
SADI N3 C30 N3 C29 N3 C32 N3 C31
DANG 2.3 C27 C32
DELU C31 C27 O11 C28 N3 C32 C29 C30
DELU O2 C10 O1
DELU O2 Ag2
ISOR 0.01 0.02 C24 C21 C26 C23 C25 C22 F7 O1 F4 F6 F10 C2
ISOR 0.01 0.02 O2
ISOR 0.01 0.02 C31 N3 C29 C30 C27 C28 O11 C32
L.S. 10
PLAN 10
SIZE 0.1 0.11 0.12
BOND $H
list 4
MORE -1
CONF
fmap 2
acta
OMIT -2 133
OMIT 12 2 3
OMIT 12 2 5
OMIT 14 6 8
OMIT -1 17 10
OMIT 0 18 8
OMIT 0 18 9
OMIT -1 17 9
OMIT 2 18 12
OMIT 0 18 10
OMIT -11 13 2
OMIT 14 10 16
OMIT -1 1 17
OMIT -13 5 16
OMIT 15 7 9
OMIT 12 8 5
REM
REM
REM
WGHT 0.200000 300.000000
BASF 0.22164
FVAR 0.41467 0.59462
AG1 3 0.839180 0.707862 0.612480 11.00000 0.06242 0.04240 =
0.03869 0.01021 0.01014 0.00636
AG2 3 0.815806 0.863101 0.572848 11.00000 0.04768 0.04835 =
0.03514 0.01036 0.00756 0.00875
AG3 3 0.673214 0.867156 0.577782 11.00000 0.05232 0.04706 =
0.03504 0.00737 -0.00060 -0.00213
AG4 3 0.646627 0.715342 0.620163 11.00000 0.06347 0.04725 =
0.04029 0.01068 0.00613 0.00311
AG5 3 0.725989 0.583534 0.624233 11.00000 0.07745 0.05812 =
0.03838 0.00173 -0.00400 0.01311
AG6 3 0.757185 0.547081 0.512455 11.00000 0.05527 0.05597 =
0.03686 0.01149 0.00505 0.00045
AG7 3 0.623674 0.747539 0.501216 11.00000 0.04942 0.03910 =
0.03852 0.00906 0.00437 0.00385
S1 7 0.747330 0.785014 0.633932 11.00000 0.04651 0.05751 =
0.02442 0.00775 0.00324 0.00458
S2 7 0.656199 0.623151 0.533352 11.00000 0.03613 0.03087 =
0.03221 0.00475 0.00573 0.00114
S3 7 0.648110 0.874280 0.472084 11.00000 0.04003 0.03579 =
0.03430 0.00563 0.00133 0.00787
F1 4 0.699608 1.134214 0.636926 11.00000 0.09801 0.07127 =
0.17470 -0.02760 -0.02262 0.03486
F2 4 0.753353 1.078198 0.696413 11.00000 0.10557 0.18006 =
0.05880 -0.05900 -0.00330 -0.00660
F3 4 0.797690 1.130397 0.631625 11.00000 0.11226 0.08943 =
0.14860 -0.02882 0.03582 -0.03057
F4 4 1.022423 0.897008 0.682021 11.00000 0.11464 0.18115 =
0.15078 -0.07955 -0.02051 -0.02123
F5 4 1.048076 0.872503 0.606758 11.00000 0.07898 0.16316 =
0.14642 0.06562 0.00110 -0.04340
F6 4 1.051741 0.789964 0.661797 11.00000 0.08368 0.12293 =
0.23429 0.06582 -0.04794 -0.00701
F7 4 0.796784 0.315189 0.639827 11.00000 0.13170 0.08697 =
0.09521 -0.00099 -0.05014 0.02348
F8 4 0.747415 0.290942 0.563972 11.00000 0.12039 0.07437 =
0.06835 -0.02343 -0.00357 -0.00807
F9 4 0.698182 0.315397 0.638963 11.00000 0.12731 0.07798 =
0.14312 -0.00206 0.06679 -0.02509
F10 4 0.449021 0.805824 0.688146 11.00000 0.12099 0.13736 =
0.21168 0.07315 0.08882 0.05061
F11 4 0.435209 0.855139 0.611337 11.00000 0.07392 0.27528 =
0.15028 -0.09844 -0.04650 0.06193
F12 4 0.473013 0.914250 0.673702 11.00000 0.07799 0.09277 =
0.17766 -0.06080 0.02059 0.01024
O1 6 0.689089 0.991934 0.607678 11.00000 0.08609 0.07235 =
0.10103 -0.01545 -0.00837 -0.00220
O2 6 0.791095 0.995241 0.592257 11.00000 0.10546 0.07547 =
0.10878 -0.01846 0.03167 -0.00096
O3 6 0.920516 0.872792 0.608172 11.00000 0.05739 0.05721 =
0.06508 0.01959 -0.00956 -0.00034
O4 6 0.934811 0.758479 0.642916 11.00000 0.05495 0.06400 =
0.07718 0.01591 -0.00969 -0.01464
O5 6 0.570285 0.872084 0.613511 11.00000 0.06839 0.05062 =
0.06177 0.00992 0.01147 0.00390
O6 6 0.553414 0.757651 0.645101 11.00000 0.05932 0.06661 =
0.05481 0.00752 0.00896 0.01347
O7 6 0.740602 0.458222 0.635793 11.00000 0.14828 0.04952 =
0.05378 -0.00087 -0.02386 0.00666
O8 6 0.754737 0.430155 0.546321 11.00000 0.08034 0.06272 =
0.05634 0.01157 0.01491 0.01412
O9 6 0.816287 0.610984 0.683358 11.00000 0.11215 0.05569 =
0.04885 0.02211 0.00666 0.01052
O10 6 0.652235 0.620404 0.697223 11.00000 0.08719 0.07666 =
0.02520 0.01613 0.01535 -0.00392
O11 6 0.517724 0.747385 0.497162 11.00000 0.07528 0.10162 =
0.09994 -0.01015 0.00318 0.00466
N1 5 0.888325 0.578959 0.752704 11.00000 0.06465 0.05066 =
0.05809 0.00073 0.00288 -0.01247
N2 5 0.594148 0.581416 0.768769 11.00000 0.05517 0.06330 =
0.03840 0.00396 0.00993 -0.00476
N3 5 0.414145 0.747571 0.504344 11.00000 0.06411 0.08584 =
0.07054 -0.02897 0.00092 0.00025
C1 1 0.753045 0.819365 0.707341 11.00000 0.05553 0.09609 =
0.02615 -0.00562 -0.00174 0.01431
AFIX 13
H1 2 0.757770 0.774670 0.730323 11.00000 -1.20000
AFIX 0
C2 1 0.694537 0.851106 0.724352 11.00000 0.08046 0.10722 =
0.06786 -0.01165 0.00928 0.02053
AFIX 137
H2A 2 0.681711 0.888787 0.698006 11.00000 -1.50000
H2B 2 0.699910 0.872235 0.761310 11.00000 -1.50000
H2C 2 0.663318 0.813274 0.724986 11.00000 -1.50000
AFIX 0
C3 1 0.808537 0.858862 0.718234 11.00000 0.11358 0.19210 =
0.05768 -0.04077 0.00369 -0.04929
AFIX 137
H3A 2 0.799064 0.910156 0.723143 11.00000 -1.50000
H3B 2 0.835473 0.853177 0.687057 11.00000 -1.50000
H3C 2 0.828923 0.840191 0.751932 11.00000 -1.50000
AFIX 0
C4 1 0.583733 0.563786 0.529658 11.00000 0.02785 0.05885 =
0.03690 0.00028 0.00422 -0.01642
AFIX 13
H4 2 0.553775 0.586276 0.502744 11.00000 -1.20000
AFIX 0
C5 1 0.554903 0.562618 0.587692 11.00000 0.06206 0.06524 =
0.06042 0.00554 0.00751 -0.02815
AFIX 137
H5A 2 0.541423 0.611404 0.597191 11.00000 -1.50000
H5B 2 0.585326 0.545951 0.615401 11.00000 -1.50000
H5C 2 0.519855 0.529765 0.586927 11.00000 -1.50000
AFIX 0
C6 1 0.600437 0.489680 0.508244 11.00000 0.04237 0.05396 =
0.09567 -0.02660 0.01373 -0.01428
AFIX 137
H6A 2 0.618719 0.494565 0.472062 11.00000 -1.50000
H6B 2 0.563645 0.459792 0.504638 11.00000 -1.50000
H6C 2 0.629745 0.466769 0.534185 11.00000 -1.50000
AFIX 0
C7 1 0.574154 0.928886 0.467291 11.00000 0.03469 0.05541 =
0.04177 0.00749 0.00335 0.01507
AFIX 13
H7 2 0.544359 0.905524 0.492070 11.00000 -1.20000
AFIX 0
C8 1 0.586946 1.005245 0.489308 11.00000 0.05945 0.04696 =
0.12544 -0.00029 0.00172 0.02633
AFIX 137
H8A 2 0.604704 1.002249 0.526926 11.00000 -1.50000
H8B 2 0.548723 1.032610 0.489710 11.00000 -1.50000
H8C 2 0.615586 1.029687 0.465362 11.00000 -1.50000
AFIX 0
C9 1 0.547012 0.926383 0.408262 11.00000 0.10032 0.12635 =
0.02664 0.00167 -0.02569 0.06090
AFIX 137
H9A 2 0.575467 0.948776 0.383038 11.00000 -1.50000
H9B 2 0.508264 0.952764 0.406576 11.00000 -1.50000
H9C 2 0.539923 0.876007 0.397370 11.00000 -1.50000
AFIX 0
C10 1 0.744280 1.020838 0.608388 11.00000 0.08216 0.03875 =
0.03902 0.00195 0.00033 0.00770
C11 1 0.748615 1.091630 0.642816 11.00000 0.05931 0.06753 =
0.07117 -0.01196 -0.00149 -0.00388
C12 1 0.951068 0.821268 0.631502 11.00000 0.05312 0.04759 =
0.03335 0.00702 0.01417 -0.00530
C13 1 1.016739 0.842147 0.649803 11.00000 0.06012 0.04769 =
0.07293 0.01978 -0.01300 -0.00323
C14 1 0.747552 0.415350 0.595039 11.00000 0.04614 0.06786 =
0.03942 -0.00262 -0.00702 -0.00293
C15 1 0.746617 0.334710 0.610681 11.00000 0.08322 0.03855 =
0.06237 0.00317 -0.00096 0.00341
C16 1 0.538766 0.824951 0.635535 11.00000 0.05246 0.04994 =
0.02972 -0.00110 -0.00049 0.00736
C17 1 0.474042 0.848555 0.653219 11.00000 0.04590 0.06650 =
0.05131 0.00579 0.00569 -0.00295
C18 1 0.841776 0.564140 0.712760 11.00000 0.08227 0.05099 =
0.04112 0.00541 0.00189 -0.00744
AFIX 43
H18 2 0.829126 0.515416 0.708030 11.00000 -1.20000
AFIX 0
C19 1 0.913716 0.521766 0.784454 11.00000 0.07792 0.10434 =
0.06710 0.02894 -0.00048 0.00307
AFIX 137
H19A 2 0.907789 0.531115 0.823747 11.00000 -1.50000
H19B 2 0.957432 0.518106 0.777855 11.00000 -1.50000
H19C 2 0.893554 0.476373 0.773801 11.00000 -1.50000
AFIX 0
C20 1 0.903512 0.655429 0.761530 11.00000 0.09134 0.10457 =
0.07560 -0.00165 -0.00386 -0.02977
AFIX 137
H20A 2 0.935827 0.669553 0.736732 11.00000 -1.50000
H20B 2 0.917626 0.662694 0.799964 11.00000 -1.50000
H20C 2 0.867219 0.685089 0.753785 11.00000 -1.50000
AFIX 0
PART 1
C21 1 0.635411 0.567204 0.724457 10.50000 0.04337 0.03765 =
0.03933 0.00025 -0.00548 0.00166
AFIX 43
H21 2 0.648956 0.519714 0.716565 10.50000 -1.20000
AFIX 0
C22 1 0.579398 0.656873 0.780652 10.50000 0.05665 0.06000 =
0.03846 0.00344 0.01992 0.01571
AFIX 137
H22A 2 0.596462 0.688114 0.752383 10.50000 -1.50000
H22B 2 0.596850 0.670134 0.817045 10.50000 -1.50000
H22C 2 0.535011 0.662868 0.780480 10.50000 -1.50000
AFIX 0
C23 1 0.568998 0.525569 0.803799 10.50000 0.06449 0.05960 =
0.05503 0.01623 0.01498 -0.00412
AFIX 137
H23A 2 0.577084 0.537987 0.842707 10.50000 -1.50000
H23B 2 0.588121 0.479080 0.795709 10.50000 -1.50000
H23C 2 0.524880 0.522089 0.796538 10.50000 -1.50000
AFIX 0
PART 0
PART 2
C24 1 0.616793 0.637316 0.734080 10.50000 0.06734 0.06872 =
0.06443 -0.00278 -0.00041 0.00575
AFIX 43
H24 2 0.605014 0.686166 0.739111 10.50000 -1.20000
AFIX 0
C25 1 0.443920 0.591134 0.683787 10.50000 0.08469 0.09829 =
0.06283 0.00357 -0.00229 -0.00113
AFIX 137
H25A 2 0.463155 0.638898 0.685642 10.50000 -1.50000
H25B 2 0.418714 0.587321 0.649715 10.50000 -1.50000
H25C 2 0.475544 0.553731 0.684030 10.50000 -1.50000
AFIX 0
C26 1 0.617675 0.509058 0.759090 10.50000 0.07545 0.08396 =
0.07741 0.00943 -0.00048 -0.00075
AFIX 137
H26A 2 0.637620 0.507865 0.723493 10.50000 -1.50000
H26B 2 0.583937 0.474337 0.758561 10.50000 -1.50000
H26C 2 0.647290 0.496308 0.788705 10.50000 -1.50000
AFIX 0
PART 0
PART 1
C27 1 0.474228 0.723467 0.518639 21.00000 0.07883 0.07844 =
0.07788 -0.00960 -0.00023 0.00286
AFIX 43
H27 2 0.479696 0.687242 0.546120 21.00000 -1.20000
AFIX 0
PART 0
PART 2
C28 1 0.469271 0.773408 0.482737 -21.00000 0.07793 0.07099 =
0.06993 -0.00750 0.00360 0.00245
AFIX 43
H28 2 0.468103 0.811652 0.456595 -21.00000 -1.20000
AFIX 0
C29 1 0.372217 0.801847 0.482938 -21.00000 0.07228 0.07560 =
0.06923 -0.00371 0.00855 -0.01416
AFIX 137
H29A 2 0.373078 0.843824 0.507619 -21.00000 -1.50000
H29B 2 0.330869 0.781790 0.480657 -21.00000 -1.50000
H29C 2 0.384295 0.816705 0.446032 -21.00000 -1.50000
AFIX 0
PART 0
PART 1
C30 1 0.389783 0.801094 0.466634 21.00000 0.08648 0.09294 =
0.08350 -0.00239 -0.00050 -0.00927
AFIX 137
H30A 2 0.352729 0.821988 0.481528 21.00000 -1.50000
H30B 2 0.379939 0.778479 0.430837 21.00000 -1.50000
H30C 2 0.420079 0.839292 0.461837 21.00000 -1.50000
AFIX 0
PART 0
PART 2
C31 1 0.390634 0.696681 0.543020 -21.00000 0.06466 0.07074 =
0.07842 -0.01138 -0.00062 0.01779
AFIX 3
H31A 2 0.347614 0.711071 0.541110 -21.00000 -1.50000
H31B 2 0.405804 0.698052 0.581540 -21.00000 -1.50000
H31C 2 0.394634 0.647522 0.528550 -21.00000 -1.50000
AFIX 0
PART 0
PART 1
C32 1 0.374214 0.704122 0.537219 21.00000 0.07317 0.08278 =
0.07974 0.00052 -0.01069 0.01520
AFIX 3
H32A 2 0.398414 0.670822 0.560579 21.00000 -1.50000
H32B 2 0.350864 0.676572 0.509129 21.00000 -1.50000
H32C 2 0.346034 0.731072 0.560119 21.00000 -1.50000
AFIX 0
HKLF 5
REM ag14_a.res in C2/c
REM R1 = 0.1149 for 11516 Fo > 4sig(Fo) and 0.1220 for all 13218 data
REM 629 parameters refined using 176 restraints
END
WGHT 0.2000 0.0000
REM Highest difference peak 2.876, deepest hole -3.667, 1-sigma level 0.399
Q1 1 0.7739 0.5851 0.6219 11.00000 0.05 2.79
Q2 1 0.7474 0.5773 0.5666 11.00000 0.05 2.66
Q3 1 0.6352 0.7375 0.5613 11.00000 0.05 2.52
Q4 1 0.6543 0.8608 0.5207 11.00000 0.05 2.44
Q5 1 0.7365 0.8669 0.5916 11.00000 0.05 2.44
Q6 1 0.8477 0.8635 0.5692 11.00000 0.05 2.36
Q7 1 1.0284 0.8279 0.7089 11.00000 0.05 2.28
Q8 1 0.6401 0.5818 0.6499 11.00000 0.05 2.27
Q9 1 0.6854 0.7175 0.6208 11.00000 0.05 1.96
Q10 1 0.6174 0.7461 0.4493 11.00000 0.05 1.89
;
_shelx_res_checksum 2551
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.064
_oxdiff_exptl_absorpt_empirical_full_min 0.458
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7784(16)
2 0.2216(16)
#######################################################################
#
# 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_ag24
_database_code_depnum_ccdc_archive 'CCDC 2182449'
loop_
_audit_author_name
_audit_author_address
'Xi-Ming Luo'
;ZhengZhou university
China
;
_audit_update_record
;
2022-06-28 deposited with the CCDC. 2022-08-29 downloaded from the CCDC.
;
_audit_creation_date 2022-01-03
_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
'C64.58 H104.01 Ag24 F30 N6.86 O26.86 S9, 1.14(C3 H7 N O)'
_chemical_formula_sum 'C68 H112 Ag24 F30 N8 O28 S9'
_chemical_formula_weight 4937.07
_chemical_melting_point ?
_chemical_oxdiff_usercomment ' '
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 14.2139(5)
_cell_length_b 15.6549(4)
_cell_length_c 17.3498(6)
_cell_angle_alpha 94.120(2)
_cell_angle_beta 110.998(3)
_cell_angle_gamma 104.208(2)
_cell_volume 3439.1(2)
_cell_formula_units_Z 1
_cell_measurement_reflns_used 16209
_cell_measurement_temperature 200.00(10)
_cell_measurement_theta_max 27.6900
_cell_measurement_theta_min 2.4990
_shelx_estimated_absorpt_T_max 0.842
_shelx_estimated_absorpt_T_min 0.717
_exptl_absorpt_coefficient_mu 3.562
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.15904
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour yellow
_exptl_crystal_colour_primary yellow
_exptl_crystal_density_diffrn 2.384
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description needle
_exptl_crystal_F_000 2342
_exptl_crystal_size_max 0.1
_exptl_crystal_size_mid 0.05
_exptl_crystal_size_min 0.05
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0456
_diffrn_reflns_av_unetI/netI 0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.844
_diffrn_reflns_limit_h_max 19
_diffrn_reflns_limit_h_min -19
_diffrn_reflns_limit_k_max 18
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 54748
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.844
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 29.338
_diffrn_reflns_theta_min 2.026
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 200.00(10)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w 23.00 64.00 0.50 2.50 -- 3.80 38.00-150.00 82
2 \w -26.00 88.00 0.50 2.50 -- 3.80 57.00 -30.00 228
3 \w -25.00 2.00 0.50 2.50 -- 3.80 57.00 120.00 54
4 \w 11.00 89.00 0.50 2.50 -- 3.80 57.00 120.00 156
5 \w -31.00 27.00 0.50 2.50 -- 3.80 77.00-120.00 116
6 \w 31.00 80.00 0.50 2.50 -- 3.80 77.00-120.00 98
7 \w -19.00 80.00 0.50 2.50 -- 3.80 57.00 30.00 198
8 \w 39.00 92.00 0.50 2.50 -- 3.80 82.00 60.00 106
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB Pro: Kappa single'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 -0.0497147000
_diffrn_orient_matrix_UB_12 -0.0050133000
_diffrn_orient_matrix_UB_13 -0.0323856000
_diffrn_orient_matrix_UB_21 -0.0240448000
_diffrn_orient_matrix_UB_22 -0.0051963000
_diffrn_orient_matrix_UB_23 0.0295011000
_diffrn_orient_matrix_UB_31 0.0084907000
_diffrn_orient_matrix_UB_32 0.0469320000
_diffrn_orient_matrix_UB_33 0.0077545000
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 10916
_reflns_number_total 15940
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 26.32
_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 > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_collection 'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction 'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max 2.152
_refine_diff_density_min -1.673
_refine_diff_density_rms 0.227
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.050
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 1093
_refine_ls_number_reflns 15940
_refine_ls_number_restraints 1065
_refine_ls_R_factor_all 0.1009
_refine_ls_R_factor_gt 0.0727
_refine_ls_restrained_S_all 1.066
_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/[\s^2^(Fo^2^)+(0.1467P)^2^+16.3668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.2291
_refine_ls_wR_factor_ref 0.2493
_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
C16-C15
1.51 with sigma of 0.01
O5-C16 = O7-C16
1.25 with sigma of 0.01
F3-C15 = F5-C15 = F6-C15
1.35 with sigma of 0.01
F7-C15 = F8-C15 = F9-C15
1.35 with sigma of 0.01
F10-C17 = F12-C17 = F11-C17
1.35 with sigma of 0.01
O11-C14 = O13-C14 = O4-C14
1.25 with sigma of 0.01
C17-C14
1.51 with sigma of 0.01
C19-C5
1.51 with sigma of 0.01
O9-C5 = O1-C5 = O1-C18 = O14-C18
1.25 with sigma of 0.01
C20-C18
1.51 with sigma of 0.01
F20-C20 = F19-C20 = F21-C20
1.35 with sigma of 0.01
F16-C19 = F18-C19 = F17-C19
1.35 with sigma of 0.01
C12-C1 = C7-C1
1.53 with sigma of 0.01
C23-C8 = C24-C8
1.53 with sigma of 0.01
C3-C2 = C4-C3
1.53 with sigma of 0.01
C24-C23
2.5 with sigma of 0.02
C27-C6 = C28-C6
1.53 with sigma of 0.01
C30-C6
1.53 with sigma of 0.01
N2-C31
1.35 with sigma of 0.01
S3_$1-C30_$1
2.5 with sigma of 0.02
Ag3-C26
3.3 with sigma of 0.02
C34-C13
1.51 with sigma of 0.01
O8-C13 = O15-C13 = O3-C13
1.2 with sigma of 0.01
F23-C34 = F24-C34 = F22-C34
1.35 with sigma of 0.01
O16-C37
1.2 with sigma of 0.01
O17-C39
1.2 with sigma of 0.02
N4-C39
1.45 with sigma of 0.02
O18-C42
1.2 with sigma of 0.02
N5-C42
1.4 with sigma of 0.01
Ag9-O18
2.45 with sigma of 0.01
C45-O20
1.2 with sigma of 0.02
N6-C46 = N6-C47 = N6-C45
1.45 with sigma of 0.01
O19-C45
1.2 with sigma of 0.01
C26-C8 = C25-C8
1.53 with sigma of 0.01
C26-C25
2.5 with sigma of 0.02
O12-C31
1.2 with sigma of 0.02
N4-C40
1.45 with sigma of 0.02
N3-C37 = N3-C36
1.45 with sigma of 0.01
N4-C38
1.45 with sigma of 0.02
N3-C41
1.45 with sigma of 0.02
C38-C40
2.5 with sigma of 0.02
N5-C43 = N5-C44
1.45 with sigma of 0.01
O18-C43
2.7 with sigma of 0.02
O18-C44
3.5 with sigma of 0.02
C44-C43
2.6 with sigma of 0.02
N2-C32 = N2-C33
1.45 with sigma of 0.01
N1-C10 = N1-C21 = N1-C22
1.45 with sigma of 0.01
C29-C6
1.53 with sigma of 0.01
F3-F6 \\sim F3-F5 \\sim F6-F5 \\sim F7-F9 \\sim F7-F8 \\sim F9-F8
with sigma of 0.02
F11-F12 \\sim F11-F10 \\sim F12-F10
with sigma of 0.02
C17-F10 \\sim C17-F13
with sigma of 0.02
C17-F11 \\sim C17-F15
with sigma of 0.02
C17-F12 \\sim C17-F14
with sigma of 0.02
C14-F15 \\sim F14-C14 \\sim F13-C14
with sigma of 0.02
O1-C20 \\sim C20-O14
with sigma of 0.02
C18-F19 \\sim F20-C18 \\sim F21-C18
with sigma of 0.02
F19-F20 \\sim F19-F21 \\sim F20-F21
with sigma of 0.02
F16-F17 \\sim F16-F18 \\sim F17-F18
with sigma of 0.02
O3-C34 \\sim C34-O15
with sigma of 0.02
C13-F22 \\sim C13-F23 \\sim C13-F24
with sigma of 0.02
F22-F23 \\sim F22-F24 \\sim F23-F24
with sigma of 0.02
C34-F22 \\sim C34-F26
with sigma of 0.02
C34-F23 \\sim C34-F27
with sigma of 0.02
C34-F24 \\sim C34-F25
with sigma of 0.02
N1-C35 \\sim N1-C22
with sigma of 0.02
3. Restrained planarity
O1, O14, C18, C20
with sigma of 0.1
Ag1B, Ag2, O3, O15, C13, C34
with sigma of 0.1
O19, O20, N6, C45, C46, C47
with sigma of 0.1
O18, N5, C42, C43, C44
with sigma of 0.1
4. Rigid bond restraints
F3, F5, F6, F7, F8, F9, C15
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
F10, F11, F12, F13, F14, F15, C17
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
F16, F17, F18, F19, F20, F21, O1, O9, O14, C5, C18, C19, C20
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
O4, O11, O13, C14
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
C8
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
F22, F23, F24, F25, F26, F27, O3, O8, O15, C13, C34
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
O19, O20, N6, C45, C46, C47
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
C8, C24, C25, C26
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
O17, N4, C38, C39, C40, O16, N3, C36, C37, C41
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
O10, N1, C10, C21, C22, C35
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Ag10 \\sim O19 \\sim O20 \\sim N6 \\sim C45 \\sim C46 \\sim C47: within 3A with
sigma of 0.01 and sigma for terminal atoms of 0.01
C8 \\sim C23 \\sim C24 \\sim C25 \\sim C26: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
O18 \\sim N5 \\sim C42 \\sim C43 \\sim C44: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
O12 \\sim N2 \\sim C31 \\sim C32 \\sim C33: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.01
C6 \\sim C27 \\sim C28 \\sim C29 \\sim C30: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.01
O10 \\sim Ag5: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(O5) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F5) \\sim
Ueq, Uanis(F6) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(F7)
\\sim Ueq, Uanis(F8) \\sim Ueq, Uanis(F9) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq,
Uanis(O13) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F17) \\sim Ueq,
Uanis(F18) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(F20)
\\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F23) \\sim Ueq,
Uanis(F24) \\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(F26) \\sim Ueq, Uanis(F27)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F4) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(O2) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O19) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(O20) \\sim Ueq, Uanis(N6)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C7) \\sim Ueq,
Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O16) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O18) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(N5) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O12) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C10) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
6. Others
Sof(Ag1)=1-FVAR(1)
Sof(Ag12)=FVAR(1)
Sof(Ag1B)=1-FVAR(2)
Sof(Ag1A)=FVAR(2)
Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(3)
Sof(F3)=Sof(F5)=Sof(F6)=FVAR(3)
Sof(O13)=1-FVAR(4)
Sof(O11)=FVAR(4)
Sof(F13)=Sof(F14)=Sof(F15)=1-FVAR(5)
Sof(F10)=Sof(F11)=Sof(F12)=FVAR(5)
Sof(F19)=Sof(F20)=Sof(F21)=Sof(O14)=Sof(C18)=Sof(C20)=1-FVAR(6)
Sof(F16)=Sof(F17)=Sof(F18)=Sof(O9)=Sof(C5)=Sof(C19)=FVAR(6)
Sof(H8B)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=
Sof(H26C)=1-FVAR(7)
Sof(H8A)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=
Sof(H24C)=FVAR(7)
Sof(H6B)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=
Sof(H29C)=1-FVAR(8)
Sof(H6A)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C30)=Sof(H30A)=Sof(H30B)=
Sof(H30C)=FVAR(8)
Sof(F25)=Sof(F26)=Sof(F27)=1-FVAR(9)
Sof(F22)=Sof(F23)=Sof(F24)=FVAR(9)
Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=1-FVAR(10)
Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(10)
Sof(O17)=Sof(N4)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39)=
Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=1-FVAR(11)
Sof(O16)=Sof(N3)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C37)=Sof(H37)=
Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(11)
Fixed Sof: O8(0.5) O12(0.75) O15(0.5) O18(0.25) O19(0.5) O20(0.5) N2(0.75)
N5(0.25) C31(0.75) H31(0.75) C32(0.75) H32A(0.75) H32B(0.75) H32C(0.75)
C33(0.75) H33A(0.75) H33B(0.75) H33C(0.75) C42(0.25) H42(0.25) C43(0.25)
H43A(0.25) H43B(0.25) H43C(0.25) C44(0.25) H44A(0.25) H44B(0.25) H44C(0.25)
H45(0.5) H45A(0.5)
7.a Riding coordinates:
C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C32(H32A,H32B,
H32C), C33(H33A,H33B,H33C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C), C40(H40A,
H40B,H40C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C36(H36A,H36B,H36C),
C41(H41A,H41B,H41C)
7.b Ternary CH refined with riding coordinates:
C1(H1), C3(H3), C6(H6A), C6(H6B), C8(H8A), C8(H8B)
7.c Aromatic/amide H refined with riding coordinates:
C10(H10), C31(H31), C39(H39), C42(H42), C45(H45), C45(H45A), C37(H37)
7.d Idealised Me refined as rotating group:
C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C),
C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,
H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C46(H46A,
H46B,H46C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary iterative
_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
Ag1A Ag 0.6875(7) 0.6208(5) 0.7955(6) 0.039(3) Uani 0.48(9) 1 d . . . A 1
Ag1B Ag 0.6983(17) 0.6182(7) 0.8002(9) 0.068(3) Uani 0.52(9) 1 d . . . A 2
Ag2 Ag 0.71608(7) 0.80025(5) 0.83579(5) 0.0555(2) Uani 1 1 d . . . . .
Ag3 Ag 0.51370(6) 0.68600(5) 0.74951(5) 0.0534(2) Uani 1 1 d D . . . .
Ag4 Ag 0.61161(7) 0.80660(5) 0.66789(5) 0.0541(2) Uani 1 1 d . . . . .
Ag5 Ag 0.78931(7) 0.74208(6) 0.71749(5) 0.0573(2) Uani 1 1 d . U . . .
Ag6 Ag 0.58315(6) 0.62191(5) 0.62816(4) 0.0476(2) Uani 1 1 d . . . . .
Ag7 Ag 0.69127(8) 0.75683(7) 0.53044(6) 0.0688(3) Uani 1 1 d . . . . .
Ag8 Ag 0.37570(7) 0.68984(6) 0.56262(6) 0.0627(2) Uani 1 1 d . . . . .
Ag9 Ag 0.47238(7) 0.48168(6) 0.71963(6) 0.0631(2) Uani 1 1 d D . . . .
Ag10 Ag 0.78053(7) 0.54204(6) 0.68227(6) 0.0644(3) Uani 1 1 d . U . . .
Ag11 Ag 0.67583(9) 0.53763(8) 0.47526(7) 0.0894(4) Uani 1 1 d . . . . .
Ag12 Ag 0.5551(4) 0.3607(8) 0.5973(6) 0.0752(17) Uani 0.64(4) 1 d . . . A 1
Ag1 Ag 0.5482(5) 0.3881(12) 0.5746(12) 0.071(3) Uani 0.36(4) 1 d . . . A 2
S1 S 0.34968(19) 0.56907(17) 0.64655(16) 0.0494(5) Uani 1 1 d . . . . .
S2 S 0.5103(2) 0.76872(16) 0.50951(14) 0.0497(6) Uani 1 1 d . . . . .
S3 S 0.8035(2) 0.65754(19) 0.59119(17) 0.0553(6) Uani 1 1 d D . . . .
S4 S 0.6441(2) 0.45600(16) 0.73124(15) 0.0494(6) Uani 1 1 d . . . . .
S5 S 0.500000 0.500000 0.500000 0.0603(10) Uani 1 2 d S T P A .
F1 F 0.3037(15) 0.1819(10) 0.7619(10) 0.177(6) Uani 1 1 d . U . . .
F2 F 0.1775(12) 0.2317(11) 0.7074(13) 0.192(7) Uani 1 1 d . U . . .
F3 F 0.5758(16) 0.9023(17) 1.0388(14) 0.183(10) Uani 0.63(2) 1 d D U . B 1
F4 F 0.2205(13) 0.1473(10) 0.6302(11) 0.190(6) Uani 1 1 d . U . . .
F5 F 0.426(2) 0.8736(18) 0.9298(15) 0.187(10) Uani 0.63(2) 1 d D U . B 1
F6 F 0.462(2) 0.7675(13) 1.0029(15) 0.161(8) Uani 0.63(2) 1 d D U . B 1
F7 F 0.517(4) 0.9278(15) 0.971(3) 0.189(14) Uani 0.37(2) 1 d D U . B 2
F8 F 0.4040(17) 0.799(3) 0.962(2) 0.162(11) Uani 0.37(2) 1 d D U . B 2
F9 F 0.570(2) 0.833(3) 1.0511(14) 0.142(11) Uani 0.37(2) 1 d D U . B 2
F10 F 0.796(2) 1.125(3) 0.791(2) 0.187(12) Uani 0.52(3) 1 d D U . C 1
F11 F 0.752(2) 1.1134(14) 0.8995(10) 0.146(9) Uani 0.52(3) 1 d D U . C 1
F12 F 0.6303(17) 1.1060(15) 0.7746(16) 0.150(10) Uani 0.52(3) 1 d D U . C 1
F13 F 0.819(2) 1.1259(15) 0.8726(19) 0.154(10) Uani 0.48(3) 1 d D U . C 2
F14 F 0.736(3) 1.1402(12) 0.7659(18) 0.152(9) Uani 0.48(3) 1 d D U . C 2
F15 F 0.653(3) 1.089(2) 0.859(3) 0.202(13) Uani 0.48(3) 1 d D U . C 2
F16 F 0.0028(14) 0.6611(14) 0.3769(12) 0.156(7) Uani 0.710(14) 1 d D U . D 1
F17 F 0.0694(16) 0.6730(15) 0.2858(11) 0.162(7) Uani 0.710(14) 1 d D U . D 1
F18 F 0.0204(16) 0.5472(11) 0.3172(14) 0.180(7) Uani 0.710(14) 1 d D U . D 1
F19 F -0.0131(18) 0.655(3) 0.326(3) 0.159(13) Uani 0.290(14) 1 d D U . D 2
F20 F 0.121(3) 0.736(2) 0.314(2) 0.140(12) Uani 0.290(14) 1 d D U . D 2
F21 F 0.120(3) 0.729(2) 0.434(2) 0.148(12) Uani 0.290(14) 1 d D U . D 2
F22 F 0.886(2) 0.679(2) 1.1038(14) 0.202(11) Uani 0.58(2) 1 d D U . E 1
F23 F 0.999(2) 0.6555(18) 1.0507(18) 0.194(11) Uani 0.58(2) 1 d D U . E 1
F24 F 1.0012(19) 0.7953(12) 1.0908(15) 0.177(9) Uani 0.58(2) 1 d D U . E 1
F25 F 0.933(3) 0.760(2) 1.1204(17) 0.153(10) Uani 0.42(2) 1 d D U . E 2
F26 F 0.933(3) 0.6290(17) 1.080(2) 0.146(10) Uani 0.42(2) 1 d D U . E 2
F27 F 1.033(2) 0.726(3) 1.043(2) 0.160(10) Uani 0.42(2) 1 d D U . E 2
O1 O 0.2250(8) 0.5959(7) 0.4123(7) 0.092(3) Uani 1 1 d D U . . .
O2 O 0.3475(12) 0.2995(10) 0.6201(9) 0.130(4) Uani 1 1 d . U . . .
O3 O 0.8437(8) 0.7794(7) 0.9599(7) 0.123(4) Uani 1 1 d D U . . .
O4 O 0.7634(9) 0.9556(6) 0.8385(6) 0.096(3) Uani 1 1 d D U . . .
O5 O 0.6365(8) 0.8369(8) 0.9275(7) 0.104(3) Uani 1 1 d D U . . .
O6 O 0.3613(11) 0.3565(8) 0.7402(8) 0.113(4) Uani 1 1 d . . . . .
O7 O 0.4776(10) 0.7477(9) 0.8527(8) 0.125(4) Uani 1 1 d D U . . .
O8 O 0.7872(15) 0.6370(11) 0.9374(14) 0.083(5) Uani 0.5 1 d D U . A 1
O9 O 0.2066(11) 0.7014(9) 0.4873(9) 0.086(4) Uani 0.710(14) 1 d D U . D 1
O10 O 0.9420(10) 0.8540(9) 0.7750(8) 0.116(3) Uani 1 1 d . U . . .
O11 O 0.674(3) 0.9593(15) 0.7073(9) 0.072(7) Uani 0.47(5) 1 d D U . F 1
O12 O 0.8002(17) 0.9068(14) 0.5536(13) 0.135(5) Uani 0.75 1 d D U . . .
O13 O 0.625(2) 0.9505(14) 0.7178(14) 0.084(7) Uani 0.53(5) 1 d D U . F 2
O14 O 0.093(2) 0.5230(15) 0.3164(19) 0.075(7) Uani 0.290(14) 1 d D U . D 2
O15 O 0.8228(15) 0.6324(11) 0.9273(13) 0.099(7) Uani 0.5 1 d D U . A 2
O17 O 0.298(3) 0.787(2) 0.605(2) 0.141(12) Uani 0.43(2) 1 d D U . D 2
O18 O 0.534(4) 0.518(4) 0.8727(7) 0.128(12) Uani 0.25 1 d D U . A .
O19 O 0.944(2) 0.5705(16) 0.8074(15) 0.127(4) Uani 0.5 1 d D U . A 1
O20 O 0.924(2) 0.6860(19) 0.8183(16) 0.133(4) Uani 0.5 1 d D U . A 2
N1 N 1.0780(11) 0.9658(10) 0.8755(9) 0.114(4) Uani 1 1 d D U . . .
N2 N 0.902(2) 1.0378(15) 0.6340(15) 0.145(5) Uani 0.75 1 d D U . . .
N4 N 0.327(5) 0.913(3) 0.718(3) 0.158(13) Uani 0.43(2) 1 d D U . D 2
N5 N 0.606(3) 0.570(3) 1.0116(17) 0.130(11) Uani 0.25 1 d D U . A .
N6 N 1.0988(13) 0.6611(12) 0.8929(9) 0.148(4) Uani 1 1 d D U . . .
C1 C 0.6936(8) 0.3935(8) 0.8154(8) 0.070(3) Uani 1 1 d D . . . .
H1 H 0.720772 0.434778 0.868772 0.085 Uiso 1 1 calc R . . . .
C2 C 0.5471(14) 0.8989(11) 0.4142(11) 0.104(5) Uani 1 1 d D U . . .
H2A H 0.621091 0.911256 0.446622 0.155 Uiso 1 1 calc GR . . . .
H2B H 0.532849 0.952103 0.394857 0.155 Uiso 1 1 calc GR . . . .
H2C H 0.525827 0.852494 0.366856 0.155 Uiso 1 1 calc GR . . . .
C3 C 0.4857(10) 0.8683(10) 0.4685(9) 0.082(4) Uani 1 1 d D . . . .
H3 H 0.518795 0.915475 0.518386 0.099 Uiso 1 1 calc R . . . .
C4 C 0.3697(10) 0.8628(11) 0.4382(13) 0.109(6) Uani 1 1 d D U . . .
H4A H 0.328052 0.804153 0.406544 0.163 Uiso 1 1 calc GR . . . .
H4B H 0.355776 0.906782 0.403324 0.163 Uiso 1 1 calc GR . . . .
H4C H 0.351762 0.873805 0.485608 0.163 Uiso 1 1 calc GR . . . .
C5 C 0.1732(11) 0.6447(10) 0.4224(9) 0.073(4) Uani 0.710(14) 1 d D U . D 1
C6 C 0.9369(13) 0.6814(11) 0.5910(11) 0.105(4) Uani 1 1 d D U . . .
H6A H 0.961965 0.631112 0.578657 0.126 Uiso 0.52(2) 1 calc R . . G 1
H6B H 0.980341 0.676659 0.647963 0.126 Uiso 0.48(2) 1 calc R . . G 2
C7 C 0.6018(12) 0.3176(10) 0.8152(12) 0.109(6) Uani 1 1 d D U . . .
H7A H 0.557158 0.342326 0.834565 0.164 Uiso 1 1 calc GR . . . .
H7B H 0.628881 0.278348 0.851586 0.164 Uiso 1 1 calc GR . . . .
H7C H 0.561906 0.284463 0.759206 0.164 Uiso 1 1 calc GR . . . .
C8 C 0.2355(11) 0.5612(11) 0.6763(9) 0.098(4) Uani 1 1 d D U . . .
H8A H 0.171456 0.523679 0.630225 0.118 Uiso 0.705(19) 1 calc R . . H 1
H8B H 0.224347 0.511491 0.706319 0.118 Uiso 0.295(19) 1 calc R . . H 2
C9 C 0.3253(12) 0.2948(12) 0.6810(9) 0.081(4) Uani 1 1 d . . . . .
C10 C 0.9820(12) 0.8938(11) 0.8425(11) 0.106(5) Uani 1 1 d D U . . .
H10 H 0.948800 0.877804 0.878938 0.127 Uiso 1 1 calc R . . . .
C11 C 0.2594(15) 0.2170(14) 0.6970(12) 0.107(5) Uani 1 1 d . . . . .
C12 C 0.7866(14) 0.3666(13) 0.8075(12) 0.116(6) Uani 1 1 d D U . . .
H12A H 0.763063 0.326855 0.755211 0.174 Uiso 1 1 calc GR . . . .
H12B H 0.815467 0.336816 0.853014 0.174 Uiso 1 1 calc GR . . . .
H12C H 0.839811 0.419107 0.809495 0.174 Uiso 1 1 calc GR . . . .
C13 C 0.8588(11) 0.7070(8) 0.9689(10) 0.116(5) Uani 1 1 d D U . . .
C14 C 0.7045(12) 0.9874(9) 0.7838(7) 0.097(4) Uani 1 1 d D U . . .
C15 C 0.5036(13) 0.8397(11) 0.9745(10) 0.157(7) Uani 1 1 d D U . . .
C16 C 0.5419(10) 0.8092(12) 0.9098(10) 0.109(5) Uani 1 1 d D U . . .
C17 C 0.7184(13) 1.0846(10) 0.8160(9) 0.143(6) Uani 1 1 d D U . . .
C18 C 0.1367(12) 0.5974(17) 0.3638(13) 0.073(7) Uani 0.290(14) 1 d D U . D 2
C19 C 0.0699(11) 0.6333(11) 0.3514(9) 0.095(5) Uani 0.710(14) 1 d D U . D 1
C20 C 0.0924(17) 0.6760(18) 0.3597(16) 0.114(9) Uani 0.290(14) 1 d D U . D 2
C21 C 1.115(2) 1.0025(17) 0.9630(11) 0.165(9) Uani 1 1 d D U . . .
H21A H 1.064565 0.974003 0.985123 0.247 Uiso 1 1 calc GR . . . .
H21B H 1.123317 1.065651 0.969573 0.247 Uiso 1 1 calc GR . . . .
H21C H 1.181337 0.992225 0.992807 0.247 Uiso 1 1 calc GR . . . .
C22 C 1.154(3) 0.948(4) 0.844(3) 0.135(14) Uani 0.42(4) 1 d D U . I 1
H22A H 1.153122 0.886716 0.836079 0.202 Uiso 0.42(4) 1 d R . . I 1
H22B H 1.223722 0.984716 0.878739 0.202 Uiso 0.42(4) 1 d R . . I 1
H22C H 1.132002 0.966996 0.790339 0.202 Uiso 0.42(4) 1 d R . . I 1
C23 C 0.2515(16) 0.5187(15) 0.7543(12) 0.102(5) Uani 0.705(19) 1 d D U . H 1
H23A H 0.246461 0.456758 0.740581 0.153 Uiso 0.705(19) 1 calc GR . . H 1
H23B H 0.198370 0.523179 0.775011 0.153 Uiso 0.705(19) 1 calc GR . . H 1
H23C H 0.319868 0.549193 0.796620 0.153 Uiso 0.705(19) 1 calc GR . . H 1
C24 C 0.224(2) 0.6555(12) 0.6917(16) 0.108(5) Uani 0.705(19) 1 d D U . H 1
H24A H 0.256775 0.679127 0.750707 0.162 Uiso 0.705(19) 1 calc GR . . H 1
H24B H 0.150995 0.652377 0.671298 0.162 Uiso 0.705(19) 1 calc GR . . H 1
H24C H 0.258184 0.693895 0.662664 0.162 Uiso 0.705(19) 1 calc GR . . H 1
C25 C 0.138(2) 0.552(3) 0.5964(18) 0.097(7) Uani 0.295(19) 1 d D U . H 2
H25A H 0.102934 0.592719 0.609286 0.145 Uiso 0.295(19) 1 d R . . H 2
H25B H 0.092034 0.492159 0.580956 0.145 Uiso 0.295(19) 1 d R . . H 2
H25C H 0.157994 0.567959 0.550726 0.145 Uiso 0.295(19) 1 d R . . H 2
C26 C 0.2666(17) 0.652(2) 0.732(3) 0.107(6) Uani 0.295(19) 1 d D U . H 2
H26A H 0.341789 0.672434 0.761228 0.161 Uiso 0.295(19) 1 calc GR . . H 2
H26B H 0.234236 0.645445 0.772302 0.161 Uiso 0.295(19) 1 calc GR . . H 2
H26C H 0.243350 0.694184 0.698326 0.161 Uiso 0.295(19) 1 calc GR . . H 2
C27 C 1.004(3) 0.750(2) 0.6706(18) 0.118(6) Uani 0.52(2) 1 d D U . G 1
H27A H 1.016363 0.809155 0.656751 0.177 Uiso 0.52(2) 1 calc GR . . G 1
H27B H 1.070814 0.738343 0.696827 0.177 Uiso 0.52(2) 1 calc GR . . G 1
H27C H 0.968854 0.746628 0.708525 0.177 Uiso 0.52(2) 1 calc GR . . G 1
C28 C 0.977(3) 0.7799(14) 0.587(3) 0.116(6) Uani 0.48(2) 1 d D U . G 2
H28A H 0.922722 0.796937 0.545298 0.174 Uiso 0.48(2) 1 calc GR . . G 2
H28B H 1.037761 0.789397 0.573232 0.174 Uiso 0.48(2) 1 calc GR . . G 2
H28C H 0.995559 0.815429 0.640844 0.174 Uiso 0.48(2) 1 calc GR . . G 2
C29 C 0.949(3) 0.607(2) 0.535(2) 0.114(7) Uani 0.48(2) 1 d D U . G 2
H29A H 0.936833 0.552129 0.556368 0.172 Uiso 0.48(2) 1 d R . . G 2
H29B H 1.018633 0.623459 0.535328 0.172 Uiso 0.48(2) 1 d R . . G 2
H29C H 0.898123 0.599679 0.479408 0.172 Uiso 0.48(2) 1 d R . . G 2
C30 C 0.931(2) 0.751(2) 0.535(2) 0.119(6) Uani 0.52(2) 1 d D U . G 1
H30A H 0.858336 0.745312 0.501318 0.178 Uiso 0.52(2) 1 calc GR . . G 1
H30B H 0.966489 0.742666 0.498238 0.178 Uiso 0.52(2) 1 calc GR . . G 1
H30C H 0.963745 0.809930 0.568285 0.178 Uiso 0.52(2) 1 calc GR . . G 1
C31 C 0.835(2) 0.9556(17) 0.6190(18) 0.142(5) Uani 0.75 1 d D U . . .
H31 H 0.815482 0.936125 0.661883 0.170 Uiso 0.75 1 calc R . . . .
C32 C 0.933(3) 1.103(2) 0.7093(18) 0.147(6) Uani 0.75 1 d D U . . .
H32A H 0.906717 1.073398 0.747385 0.221 Uiso 0.75 1 d R . . . .
H32B H 0.906427 1.153758 0.698415 0.221 Uiso 0.75 1 d R . . . .
H32C H 1.008167 1.122618 0.733615 0.221 Uiso 0.75 1 d R . . . .
C33 C 0.911(3) 1.096(2) 0.5745(18) 0.147(5) Uani 0.75 1 d D U . . .
H33A H 0.970104 1.093344 0.561522 0.220 Uiso 0.75 1 d R . . . .
H33B H 0.919974 1.156264 0.598042 0.220 Uiso 0.75 1 d R . . . .
H33C H 0.847694 1.076314 0.524222 0.220 Uiso 0.75 1 d R . . . .
C34 C 0.9411(12) 0.7103(9) 1.0559(10) 0.148(5) Uani 1 1 d D U . . .
C35 C 1.095(4) 1.020(3) 0.815(3) 0.177(17) Uani 0.58(4) 1 d D U . I 2
H35A H 1.097917 1.078161 0.839926 0.265 Uiso 0.58(4) 1 d R . . I 2
H35B H 1.038677 1.001881 0.760936 0.265 Uiso 0.58(4) 1 d R . . I 2
H35C H 1.160807 1.023751 0.809266 0.265 Uiso 0.58(4) 1 d R . . I 2
C38 C 0.390(4) 0.971(5) 0.800(3) 0.163(16) Uani 0.43(2) 1 d D U . D 2
H38A H 0.365413 0.951769 0.842345 0.244 Uiso 0.43(2) 1 d R . . D 2
H38B H 0.355733 1.013899 0.774675 0.244 Uiso 0.43(2) 1 d R . . D 2
H38C H 0.464723 0.998709 0.824755 0.244 Uiso 0.43(2) 1 d R . . D 2
C39 C 0.341(5) 0.843(3) 0.667(3) 0.144(14) Uani 0.43(2) 1 d D U . D 2
H39 H 0.410084 0.840198 0.693095 0.173 Uiso 0.43(2) 1 calc R . . D 2
C40 C 0.244(5) 0.939(4) 0.658(3) 0.176(18) Uani 0.43(2) 1 d D U . D 2
H40A H 0.200773 0.886448 0.616582 0.264 Uiso 0.43(2) 1 d R . . D 2
H40B H 0.267973 0.986198 0.630462 0.264 Uiso 0.43(2) 1 d R . . D 2
H40C H 0.204293 0.957848 0.686512 0.264 Uiso 0.43(2) 1 d R . . D 2
C42 C 0.556(4) 0.578(3) 0.9281(19) 0.132(12) Uani 0.25 1 d D U . . .
H42 H 0.540398 0.630699 0.915578 0.158 Uiso 0.25 1 calc R . . A .
C43 C 0.631(6) 0.487(4) 1.029(2) 0.135(13) Uani 0.25 1 d D U . . .
H43A H 0.639450 0.490035 1.086566 0.202 Uiso 0.25 1 d R . . A .
H43B H 0.691240 0.475455 1.022596 0.202 Uiso 0.25 1 d R . . . .
H43C H 0.568870 0.438745 0.994896 0.202 Uiso 0.25 1 d R . . . .
C44 C 0.628(6) 0.648(4) 1.072(3) 0.133(13) Uani 0.25 1 d D U . . .
H44A H 0.703456 0.671481 1.095195 0.199 Uiso 0.25 1 d R . . A .
H44B H 0.603946 0.640621 1.117205 0.199 Uiso 0.25 1 d R . . . .
H44C H 0.597416 0.688271 1.039774 0.199 Uiso 0.25 1 d R . . . .
C45 C 0.9885(14) 0.6465(16) 0.8415(12) 0.148(4) Uani 1 1 d D U . . .
H45 H 0.955618 0.691533 0.835713 0.178 Uiso 0.5 1 calc R . . A 1
H45A H 0.957008 0.585887 0.819056 0.178 Uiso 0.5 1 calc R . . A 2
C46 C 1.153(2) 0.7551(13) 0.9283(15) 0.159(4) Uani 1 1 d D U . . .
H46A H 1.135147 0.790585 0.885408 0.239 Uiso 1 1 calc GR . . . .
H46B H 1.228150 0.763866 0.950092 0.239 Uiso 1 1 calc GR . . . .
H46C H 1.133239 0.772832 0.972694 0.239 Uiso 1 1 calc GR . . . .
C47 C 1.1821(17) 0.6216(16) 0.9272(14) 0.161(5) Uani 1 1 d D U . . .
H47A H 1.157171 0.558604 0.905155 0.242 Uiso 1 1 calc GR . . . .
H47B H 1.205218 0.630651 0.987157 0.242 Uiso 1 1 calc GR . . . .
H47C H 1.239966 0.649053 0.912294 0.242 Uiso 1 1 calc GR . . . .
O16 O 0.4444(18) 0.8346(14) 0.6842(13) 0.109(7) Uani 0.57(2) 1 d D U . D 1
N3 N 0.391(2) 0.9473(19) 0.7357(16) 0.113(8) Uani 0.57(2) 1 d D U . D 1
C36 C 0.2945(19) 0.9183(19) 0.6622(18) 0.092(7) Uani 0.57(2) 1 d D U . D 1
H36A H 0.303455 0.880348 0.621012 0.139 Uiso 0.57(2) 1 d R . . D 1
H36B H 0.276285 0.968858 0.639332 0.139 Uiso 0.57(2) 1 d R . . D 1
H36C H 0.239155 0.885278 0.677262 0.139 Uiso 0.57(2) 1 d R . . D 1
C37 C 0.462(2) 0.8950(15) 0.7382(15) 0.091(7) Uani 0.57(2) 1 d D U . D 1
H37 H 0.525278 0.909055 0.784650 0.110 Uiso 0.57(2) 1 calc R . . D 1
C41 C 0.352(4) 0.991(3) 0.788(3) 0.143(13) Uani 0.57(2) 1 d D U . D 1
H41A H 0.284078 0.998925 0.780800 0.214 Uiso 0.57(2) 1 d R . . D 1
H41B H 0.405498 1.046845 0.816080 0.214 Uiso 0.57(2) 1 d R . . D 1
H41C H 0.364198 0.945675 0.820900 0.214 Uiso 0.57(2) 1 d R . . D 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1A 0.037(5) 0.037(3) 0.032(2) -0.0007(13) 0.000(2) 0.0119(12)
Ag1B 0.092(5) 0.057(3) 0.047(3) -0.005(2) 0.024(3) 0.014(3)
Ag2 0.0633(5) 0.0482(4) 0.0401(4) -0.0052(3) 0.0090(3) 0.0107(4)
Ag3 0.0563(4) 0.0534(4) 0.0435(4) -0.0052(3) 0.0174(3) 0.0106(3)
Ag4 0.0659(5) 0.0464(4) 0.0375(4) -0.0033(3) 0.0112(3) 0.0112(4)
Ag5 0.0539(4) 0.0534(4) 0.0485(4) -0.0078(3) 0.0139(3) 0.0015(4)
Ag6 0.0487(4) 0.0482(4) 0.0381(4) -0.0019(3) 0.0131(3) 0.0092(3)
Ag7 0.0738(6) 0.0775(6) 0.0623(5) 0.0184(5) 0.0336(5) 0.0219(5)
Ag8 0.0630(5) 0.0636(5) 0.0613(5) 0.0144(4) 0.0221(4) 0.0202(4)
Ag9 0.0586(5) 0.0599(5) 0.0726(6) 0.0219(4) 0.0267(4) 0.0155(4)
Ag10 0.0621(5) 0.0634(5) 0.0669(6) 0.0045(4) 0.0252(4) 0.0187(4)
Ag11 0.0716(6) 0.0939(8) 0.0750(7) -0.0284(6) 0.0182(5) 0.0036(6)
Ag12 0.0959(15) 0.059(3) 0.045(2) -0.0147(19) 0.0088(13) 0.0123(14)
Ag1 0.084(2) 0.055(4) 0.051(4) -0.010(3) 0.006(2) 0.018(2)
S1 0.0421(12) 0.0567(14) 0.0471(13) 0.0029(11) 0.0182(10) 0.0108(11)
S2 0.0622(15) 0.0441(12) 0.0342(11) 0.0040(9) 0.0116(10) 0.0121(11)
S3 0.0418(12) 0.0676(16) 0.0481(13) -0.0020(12) 0.0177(11) 0.0047(11)
S4 0.0568(14) 0.0432(12) 0.0401(12) 0.0021(9) 0.0098(10) 0.0160(11)
S5 0.0497(19) 0.075(2) 0.0433(18) -0.0112(17) 0.0143(15) 0.0066(18)
F1 0.224(14) 0.147(10) 0.164(11) 0.075(9) 0.085(10) 0.030(9)
F2 0.132(9) 0.190(12) 0.271(15) 0.055(11) 0.125(10) 0.002(8)
F3 0.163(13) 0.208(16) 0.170(15) -0.051(12) 0.089(10) 0.026(11)
F4 0.190(12) 0.128(9) 0.202(13) -0.056(9) 0.058(10) 0.012(9)
F5 0.186(16) 0.183(17) 0.199(17) -0.011(11) 0.083(11) 0.068(14)
F6 0.147(15) 0.206(13) 0.159(15) 0.004(10) 0.103(13) 0.041(10)
F7 0.20(2) 0.182(13) 0.20(2) 0.027(16) 0.081(16) 0.083(14)
F8 0.161(12) 0.21(2) 0.153(19) -0.021(15) 0.101(13) 0.065(12)
F9 0.156(16) 0.145(19) 0.144(14) 0.003(13) 0.087(11) 0.037(15)
F10 0.179(16) 0.16(2) 0.192(19) 0.018(16) 0.062(16) 0.027(14)
F11 0.185(19) 0.076(11) 0.147(10) -0.037(9) 0.033(10) 0.047(12)
F12 0.187(14) 0.092(12) 0.171(16) 0.012(11) 0.046(11) 0.077(12)
F13 0.176(12) 0.108(14) 0.135(15) -0.002(12) 0.025(10) 0.027(13)
F14 0.19(2) 0.078(11) 0.162(14) 0.017(10) 0.022(11) 0.056(12)
F15 0.213(18) 0.19(2) 0.23(2) 0.009(15) 0.100(17) 0.107(15)
F16 0.105(9) 0.230(15) 0.146(12) 0.015(11) 0.040(8) 0.088(11)
F17 0.132(12) 0.240(15) 0.122(10) 0.068(11) 0.029(8) 0.085(12)
F18 0.122(12) 0.150(9) 0.199(15) -0.029(9) 0.010(10) 0.015(9)
F19 0.120(12) 0.18(2) 0.18(2) 0.033(17) 0.040(13) 0.070(12)
F20 0.138(19) 0.126(17) 0.152(18) 0.050(15) 0.029(15) 0.066(14)
F21 0.146(19) 0.147(19) 0.164(15) -0.011(12) 0.070(14) 0.065(15)
F22 0.234(19) 0.21(2) 0.166(13) 0.082(15) 0.068(13) 0.072(13)
F23 0.179(17) 0.187(16) 0.197(19) 0.059(13) 0.024(11) 0.090(15)
F24 0.157(15) 0.166(11) 0.139(14) 0.009(11) -0.009(10) 0.031(10)
F25 0.18(2) 0.133(16) 0.104(10) 0.015(11) 0.019(12) 0.029(15)
F26 0.155(18) 0.164(12) 0.116(16) 0.038(11) 0.023(12) 0.077(13)
F27 0.136(10) 0.17(2) 0.149(18) 0.043(14) 0.012(10) 0.061(13)
O1 0.085(5) 0.102(6) 0.084(6) 0.009(5) 0.025(4) 0.036(5)
O2 0.126(8) 0.143(8) 0.106(7) 0.032(6) 0.046(6) 0.011(6)
O3 0.109(7) 0.100(5) 0.120(7) -0.008(6) 0.003(6) 0.032(6)
O4 0.105(6) 0.070(5) 0.082(5) 0.003(4) 0.011(4) 0.014(5)
O5 0.090(6) 0.119(7) 0.095(6) -0.030(5) 0.051(5) 0.005(5)
O6 0.154(11) 0.101(8) 0.100(8) 0.003(7) 0.082(8) 0.019(8)
O7 0.118(7) 0.140(8) 0.108(7) -0.032(6) 0.054(6) 0.020(6)
O8 0.085(8) 0.099(7) 0.073(8) 0.019(7) 0.030(6) 0.041(6)
O9 0.085(7) 0.074(7) 0.098(7) 0.013(5) 0.035(6) 0.024(5)
O10 0.102(5) 0.114(6) 0.096(5) -0.020(5) 0.030(5) -0.009(5)
O11 0.079(12) 0.061(9) 0.071(6) 0.008(6) 0.023(6) 0.021(8)
O12 0.135(7) 0.143(7) 0.131(7) 0.016(6) 0.069(6) 0.025(5)
O13 0.096(10) 0.069(9) 0.078(8) 0.002(6) 0.020(6) 0.032(8)
O14 0.067(10) 0.084(9) 0.078(10) 0.017(7) 0.031(7) 0.023(8)
O15 0.115(11) 0.099(8) 0.092(9) 0.012(7) 0.044(7) 0.040(8)
O17 0.140(15) 0.137(14) 0.143(14) 0.027(8) 0.048(9) 0.047(10)
O18 0.128(13) 0.136(14) 0.125(13) 0.020(8) 0.052(8) 0.042(8)
O19 0.118(5) 0.125(5) 0.121(5) 0.011(5) 0.032(5) 0.032(5)
O20 0.123(5) 0.131(5) 0.126(5) 0.016(5) 0.030(4) 0.030(4)
N1 0.104(7) 0.111(8) 0.101(7) -0.003(6) 0.027(6) 0.010(6)
N2 0.142(7) 0.147(7) 0.140(7) 0.016(6) 0.063(6) 0.024(5)
N4 0.158(16) 0.157(16) 0.159(15) 0.019(8) 0.065(9) 0.045(10)
N5 0.134(13) 0.131(13) 0.127(13) 0.024(7) 0.053(8) 0.041(8)
N6 0.136(5) 0.145(5) 0.137(5) 0.013(5) 0.029(4) 0.035(5)
C1 0.066(7) 0.070(7) 0.073(8) 0.028(6) 0.017(6) 0.027(6)
C2 0.133(14) 0.093(10) 0.112(12) 0.058(10) 0.063(11) 0.046(10)
C3 0.096(10) 0.074(8) 0.089(10) 0.034(7) 0.041(8) 0.032(8)
C4 0.091(11) 0.079(9) 0.159(16) 0.052(10) 0.046(11) 0.027(8)
C5 0.076(7) 0.078(8) 0.076(7) 0.029(5) 0.041(5) 0.024(6)
C6 0.087(6) 0.120(7) 0.113(7) 0.015(6) 0.054(6) 0.019(5)
C7 0.122(13) 0.107(12) 0.111(12) 0.068(10) 0.044(10) 0.042(10)
C8 0.063(6) 0.150(9) 0.096(8) 0.027(7) 0.043(6) 0.036(6)
C9 0.074(8) 0.107(11) 0.066(8) 0.010(8) 0.032(7) 0.027(8)
C10 0.110(8) 0.108(8) 0.086(7) 0.001(6) 0.037(6) 0.014(6)
C11 0.097(12) 0.119(14) 0.090(12) -0.004(11) 0.031(10) 0.021(11)
C12 0.147(15) 0.133(14) 0.130(14) 0.074(12) 0.075(12) 0.101(13)
C13 0.121(8) 0.100(7) 0.110(7) 0.010(6) 0.021(6) 0.039(6)
C14 0.121(8) 0.073(7) 0.081(6) 0.010(5) 0.020(6) 0.028(6)
C15 0.162(10) 0.162(10) 0.147(10) -0.004(7) 0.072(7) 0.037(7)
C16 0.113(9) 0.115(9) 0.099(8) -0.019(7) 0.059(7) 0.015(7)
C17 0.152(9) 0.133(10) 0.131(8) 0.014(7) 0.036(6) 0.048(7)
C18 0.067(10) 0.082(9) 0.076(11) 0.016(7) 0.041(7) 0.010(8)
C19 0.071(7) 0.106(8) 0.110(8) 0.018(7) 0.033(5) 0.031(7)
C20 0.111(12) 0.112(11) 0.123(13) 0.014(8) 0.040(9) 0.050(9)
C21 0.150(15) 0.163(15) 0.114(9) -0.038(10) 0.025(10) -0.015(12)
C22 0.104(16) 0.14(2) 0.15(2) 0.006(16) 0.041(17) 0.031(14)
C23 0.065(8) 0.156(12) 0.093(10) 0.021(9) 0.044(8) 0.025(9)
C24 0.071(8) 0.155(10) 0.103(10) 0.016(9) 0.035(8) 0.043(8)
C25 0.063(10) 0.150(13) 0.092(11) 0.031(10) 0.044(9) 0.031(10)
C26 0.070(9) 0.155(11) 0.102(10) 0.018(9) 0.036(8) 0.040(9)
C27 0.096(9) 0.128(9) 0.124(9) 0.016(8) 0.048(8) 0.015(8)
C28 0.094(8) 0.125(9) 0.121(9) 0.014(8) 0.046(7) 0.016(7)
C29 0.096(10) 0.127(11) 0.121(11) 0.017(9) 0.051(9) 0.020(9)
C30 0.099(9) 0.126(9) 0.123(9) 0.014(8) 0.046(8) 0.017(8)
C31 0.140(7) 0.145(7) 0.138(7) 0.014(6) 0.063(6) 0.028(6)
C32 0.144(8) 0.150(8) 0.139(8) 0.013(7) 0.064(7) 0.018(7)
C33 0.144(7) 0.153(8) 0.139(7) 0.015(6) 0.064(6) 0.024(6)
C34 0.149(9) 0.142(8) 0.122(7) 0.018(6) 0.020(5) 0.042(7)
C35 0.17(2) 0.18(2) 0.178(17) 0.053(16) 0.087(19) 0.009(14)
C38 0.15(2) 0.19(2) 0.175(18) -0.007(14) 0.083(15) 0.074(18)
C39 0.146(17) 0.143(16) 0.140(15) 0.023(8) 0.055(10) 0.040(10)
C40 0.18(2) 0.16(2) 0.19(2) 0.023(17) 0.065(14) 0.064(18)
C42 0.132(13) 0.133(13) 0.130(13) 0.023(7) 0.049(8) 0.041(7)
C43 0.135(15) 0.136(15) 0.133(15) 0.025(11) 0.052(11) 0.038(11)
C44 0.138(15) 0.134(15) 0.129(15) 0.022(11) 0.053(11) 0.041(11)
C45 0.136(5) 0.143(5) 0.141(6) 0.015(5) 0.034(5) 0.033(5)
C46 0.142(6) 0.154(6) 0.149(6) 0.013(6) 0.029(6) 0.030(5)
C47 0.144(6) 0.159(7) 0.151(7) 0.011(6) 0.032(6) 0.036(6)
O16 0.119(14) 0.121(13) 0.097(12) -0.006(9) 0.044(10) 0.059(11)
N3 0.116(10) 0.112(11) 0.122(11) 0.008(8) 0.053(7) 0.045(8)
C36 0.088(11) 0.087(14) 0.126(13) 0.003(11) 0.057(9) 0.046(11)
C37 0.098(10) 0.091(10) 0.087(10) 0.007(7) 0.034(8) 0.038(8)
C41 0.17(2) 0.131(19) 0.134(16) -0.012(13) 0.046(14) 0.081(16)
_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
Ag1A Ag2 2.739(8) . ?
Ag1A Ag3 2.779(9) . ?
Ag1A Ag5 2.820(9) . ?
Ag1A Ag6 2.750(9) . ?
Ag1A Ag9 3.043(8) . ?
Ag1A Ag10 3.073(10) . ?
Ag1A S4 2.568(9) . ?
Ag1A O8 2.32(2) . ?
Ag1B Ag2 2.802(13) . ?
Ag1B Ag3 2.94(2) . ?
Ag1B Ag5 2.827(10) . ?
Ag1B Ag6 2.857(18) . ?
Ag1B Ag9 3.134(16) . ?
Ag1B Ag10 3.003(13) . ?
Ag1B S4 2.533(10) . ?
Ag1B O15 2.23(3) . ?
Ag2 Ag3 2.7781(11) . ?
Ag2 Ag4 2.7774(11) . ?
Ag2 Ag5 2.8023(12) . ?
Ag2 O3 2.372(12) . ?
Ag2 O4 2.351(10) . ?
Ag2 O5 2.369(10) . ?
Ag3 Ag4 2.8306(12) . ?
Ag3 Ag6 2.8436(11) . ?
Ag3 Ag8 3.1452(12) . ?
Ag3 Ag9 3.0768(12) . ?
Ag3 S1 2.535(3) . ?
Ag3 O7 2.249(11) . ?
Ag4 Ag5 2.8213(13) . ?
Ag4 Ag6 2.8173(11) . ?
Ag4 Ag7 3.1108(13) . ?
Ag4 Ag8 3.1692(12) . ?
Ag4 S2 2.547(2) . ?
Ag4 O11 2.29(2) . ?
Ag4 O13 2.29(2) . ?
Ag5 Ag6 2.8545(11) . ?
Ag5 Ag7 3.0907(13) . ?
Ag5 Ag10 3.1103(12) . ?
Ag5 S3 2.574(3) . ?
Ag5 O10 2.260(12) . ?
Ag5 O20 2.48(2) . ?
Ag6 Ag7 3.2381(12) . ?
Ag6 Ag8 3.2293(12) . ?
Ag6 Ag9 3.2268(12) . ?
Ag6 Ag10 3.2124(12) . ?
Ag6 Ag1 3.31(2) 2_666 ?
Ag6 S5 2.5265(7) . ?
Ag7 Ag12 3.354(4) 2_666 ?
Ag7 Ag1 3.350(7) 2_666 ?
Ag7 S2 2.522(3) . ?
Ag7 S3 2.514(3) . ?
Ag7 O2 2.511(15) 2_666 ?
Ag7 O12 2.39(2) . ?
Ag8 Ag12 3.363(5) 2_666 ?
Ag8 Ag1 3.226(10) 2_666 ?
Ag8 S1 2.504(3) . ?
Ag8 S2 2.510(3) . ?
Ag8 O9 2.348(15) . ?
Ag8 O17 2.30(4) . ?
Ag9 Ag11 3.2245(15) 2_666 ?
Ag9 S1 2.521(3) . ?
Ag9 S4 2.511(3) . ?
Ag9 O6 2.333(12) . ?
Ag9 O18 2.452(10) . ?
Ag10 Ag11 3.3471(16) . ?
Ag10 Ag1 3.351(7) . ?
Ag10 S3 2.523(3) . ?
Ag10 S4 2.521(3) . ?
Ag10 O1 2.584(10) 2_666 ?
Ag10 O14 2.27(3) 2_666 ?
Ag10 O19 2.46(3) . ?
Ag11 S1 2.457(3) 2_666 ?
Ag11 S3 2.456(3) . ?
Ag11 S5 2.6191(12) . ?
Ag12 S2 2.388(5) 2_666 ?
Ag12 S4 2.387(4) . ?
Ag12 S5 2.938(17) . ?
Ag1 S2 2.542(10) 2_666 ?
Ag1 S4 2.568(14) . ?
Ag1 S5 2.34(3) . ?
S1 C8 1.851(13) . ?
S2 C3 1.819(13) . ?
S3 C6 1.842(16) . ?
S4 C1 1.842(12) . ?
F1 C11 1.31(2) . ?
F2 C11 1.31(2) . ?
F3 C15 1.337(10) . ?
F4 C11 1.38(2) . ?
F5 C15 1.358(10) . ?
F6 C15 1.353(10) . ?
F7 C15 1.355(10) . ?
F8 C15 1.336(10) . ?
F9 C15 1.359(10) . ?
F10 C17 1.360(10) . ?
F11 C17 1.355(10) . ?
F12 C17 1.338(10) . ?
F13 C17 1.371(19) . ?
F14 C17 1.315(19) . ?
F15 C17 1.385(19) . ?
F16 C19 1.331(10) . ?
F17 C19 1.334(10) . ?
F18 C19 1.335(10) . ?
F19 C20 1.342(10) . ?
F20 C20 1.349(10) . ?
F21 C20 1.347(10) . ?
F22 C34 1.375(10) . ?
F23 C34 1.346(10) . ?
F24 C34 1.350(10) . ?
F25 C34 1.38(2) . ?
F26 C34 1.36(2) . ?
F27 C34 1.36(2) . ?
O1 C5 1.227(9) . ?
O1 C18 1.243(10) . ?
O2 C9 1.208(18) . ?
O3 C13 1.215(9) . ?
O4 C14 1.247(9) . ?
O5 C16 1.221(9) . ?
O6 C9 1.219(18) . ?
O7 C16 1.235(9) . ?
O8 C13 1.227(10) . ?
O9 C5 1.245(9) . ?
O10 C10 1.151(18) . ?
O11 C14 1.246(10) . ?
O12 C31 1.185(17) . ?
O13 C14 1.257(10) . ?
O14 C18 1.250(10) . ?
O15 C13 1.211(10) . ?
O17 C39 1.20(2) . ?
O18 C42 1.19(2) . ?
O19 C45 1.193(10) . ?
O20 C45 1.193(18) . ?
N1 C10 1.432(10) . ?
N1 C21 1.438(10) . ?
N1 C22 1.443(10) . ?
N1 C35 1.45(2) . ?
N2 C31 1.343(10) . ?
N2 C32 1.456(10) . ?
N2 C33 1.440(10) . ?
N4 C38 1.47(2) . ?
N4 C39 1.46(2) . ?
N4 C40 1.44(2) . ?
N5 C42 1.398(10) . ?
N5 C43 1.451(10) . ?
N5 C44 1.447(10) . ?
N6 C45 1.449(10) . ?
N6 C46 1.453(10) . ?
N6 C47 1.431(10) . ?
C1 C7 1.532(9) . ?
C1 C12 1.530(9) . ?
C2 C3 1.526(9) . ?
C3 C4 1.518(9) . ?
C5 C19 1.500(10) . ?
C6 C27 1.524(10) . ?
C6 C28 1.522(10) . ?
C6 C29 1.537(10) . ?
C6 C30 1.517(10) . ?
C8 C23 1.521(10) . ?
C8 C24 1.537(10) . ?
C8 C25 1.533(10) . ?
C8 C26 1.527(10) . ?
C9 C11 1.45(3) . ?
C13 C34 1.530(10) . ?
C14 C17 1.523(10) . ?
C15 C16 1.509(10) . ?
C18 C20 1.507(10) . ?
O16 C37 1.193(10) . ?
N3 C36 1.443(10) . ?
N3 C37 1.435(10) . ?
N3 C41 1.444(19) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ag2 Ag1A Ag3 60.46(19) . . ?
Ag2 Ag1A Ag5 60.52(17) . . ?
Ag2 Ag1A Ag6 91.4(3) . . ?
Ag2 Ag1A Ag9 123.7(3) . . ?
Ag2 Ag1A Ag10 123.7(3) . . ?
Ag3 Ag1A Ag5 92.5(3) . . ?
Ag3 Ag1A Ag9 63.62(18) . . ?
Ag3 Ag1A Ag10 128.6(3) . . ?
Ag5 Ag1A Ag9 129.1(3) . . ?
Ag5 Ag1A Ag10 63.5(2) . . ?
Ag6 Ag1A Ag3 61.90(18) . . ?
Ag6 Ag1A Ag5 61.64(19) . . ?
Ag6 Ag1A Ag9 67.48(18) . . ?
Ag6 Ag1A Ag10 66.7(2) . . ?
Ag9 Ag1A Ag10 95.8(2) . . ?
S4 Ag1A Ag2 170.0(4) . . ?
S4 Ag1A Ag3 113.6(3) . . ?
S4 Ag1A Ag5 113.6(3) . . ?
S4 Ag1A Ag6 78.6(2) . . ?
S4 Ag1A Ag9 52.34(15) . . ?
S4 Ag1A Ag10 52.17(18) . . ?
O8 Ag1A Ag2 82.9(5) . . ?
O8 Ag1A Ag3 117.7(7) . . ?
O8 Ag1A Ag5 112.0(5) . . ?
O8 Ag1A Ag6 173.2(6) . . ?
O8 Ag1A Ag9 118.9(6) . . ?
O8 Ag1A Ag10 113.5(6) . . ?
O8 Ag1A S4 107.1(6) . . ?
Ag2 Ag1B Ag3 57.8(4) . . ?
Ag2 Ag1B Ag5 59.7(2) . . ?
Ag2 Ag1B Ag6 87.9(6) . . ?
Ag2 Ag1B Ag9 118.3(8) . . ?
Ag2 Ag1B Ag10 124.1(4) . . ?
Ag3 Ag1B Ag9 60.8(4) . . ?
Ag3 Ag1B Ag10 125.2(6) . . ?
Ag5 Ag1B Ag3 89.1(5) . . ?
Ag5 Ag1B Ag6 60.3(3) . . ?
Ag5 Ag1B Ag9 125.3(6) . . ?
Ag5 Ag1B Ag10 64.4(2) . . ?
Ag6 Ag1B Ag3 58.7(5) . . ?
Ag6 Ag1B Ag9 65.0(4) . . ?
Ag6 Ag1B Ag10 66.4(2) . . ?
Ag10 Ag1B Ag9 95.3(3) . . ?
S4 Ag1B Ag2 164.5(9) . . ?
S4 Ag1B Ag3 109.6(6) . . ?
S4 Ag1B Ag5 114.5(4) . . ?
S4 Ag1B Ag6 77.2(3) . . ?
S4 Ag1B Ag9 51.3(2) . . ?
S4 Ag1B Ag10 53.4(2) . . ?
O15 Ag1B Ag2 88.7(6) . . ?
O15 Ag1B Ag3 129.6(6) . . ?
O15 Ag1B Ag5 106.1(6) . . ?
O15 Ag1B Ag6 165.6(6) . . ?
O15 Ag1B Ag9 128.5(6) . . ?
O15 Ag1B Ag10 104.4(8) . . ?
O15 Ag1B S4 106.8(9) . . ?
Ag1A Ag2 Ag3 60.49(18) . . ?
Ag1A Ag2 Ag4 90.24(18) . . ?
Ag1A Ag2 Ag5 61.2(2) . . ?
Ag1B Ag2 Ag5 60.6(2) . . ?
Ag3 Ag2 Ag1B 63.6(5) . . ?
Ag3 Ag2 Ag5 92.93(3) . . ?
Ag4 Ag2 Ag1B 92.4(4) . . ?
Ag4 Ag2 Ag3 61.26(3) . . ?
Ag4 Ag2 Ag5 60.74(3) . . ?
O3 Ag2 Ag1A 80.5(3) . . ?
O3 Ag2 Ag1B 77.7(5) . . ?
O3 Ag2 Ag3 125.8(3) . . ?
O3 Ag2 Ag4 160.4(2) . . ?
O3 Ag2 Ag5 99.7(2) . . ?
O4 Ag2 Ag1A 162.0(4) . . ?
O4 Ag2 Ag1B 161.3(4) . . ?
O4 Ag2 Ag3 124.2(3) . . ?
O4 Ag2 Ag4 79.3(2) . . ?
O4 Ag2 Ag5 100.9(3) . . ?
O4 Ag2 O3 104.8(4) . . ?
O4 Ag2 O5 83.4(4) . . ?
O5 Ag2 Ag1A 114.5(4) . . ?
O5 Ag2 Ag1B 115.4(4) . . ?
O5 Ag2 Ag3 80.8(3) . . ?
O5 Ag2 Ag4 116.0(3) . . ?
O5 Ag2 Ag5 173.7(3) . . ?
O5 Ag2 O3 83.6(4) . . ?
Ag1A Ag3 Ag4 88.34(18) . . ?
Ag1A Ag3 Ag6 58.55(19) . . ?
Ag1A Ag3 Ag8 123.56(19) . . ?
Ag1A Ag3 Ag9 62.37(16) . . ?
Ag1B Ag3 Ag8 124.2(2) . . ?
Ag1B Ag3 Ag9 62.75(19) . . ?
Ag2 Ag3 Ag1A 59.05(16) . . ?
Ag2 Ag3 Ag1B 58.61(19) . . ?
Ag2 Ag3 Ag4 59.36(3) . . ?
Ag2 Ag3 Ag6 88.64(3) . . ?
Ag2 Ag3 Ag8 123.05(4) . . ?
Ag2 Ag3 Ag9 121.06(4) . . ?
Ag4 Ag3 Ag1B 88.5(2) . . ?
Ag4 Ag3 Ag6 59.54(3) . . ?
Ag4 Ag3 Ag8 63.80(3) . . ?
Ag4 Ag3 Ag9 125.45(3) . . ?
Ag6 Ag3 Ag1B 59.2(2) . . ?
Ag6 Ag3 Ag8 65.04(3) . . ?
Ag6 Ag3 Ag9 65.92(3) . . ?
Ag9 Ag3 Ag8 94.03(3) . . ?
S1 Ag3 Ag1A 111.38(17) . . ?
S1 Ag3 Ag1B 111.9(2) . . ?
S1 Ag3 Ag2 165.54(7) . . ?
S1 Ag3 Ag4 112.12(7) . . ?
S1 Ag3 Ag6 76.91(6) . . ?
S1 Ag3 Ag8 50.94(6) . . ?
S1 Ag3 Ag9 52.31(6) . . ?
O7 Ag3 Ag1A 117.6(4) . . ?
O7 Ag3 Ag1B 117.0(4) . . ?
O7 Ag3 Ag2 84.7(3) . . ?
O7 Ag3 Ag4 116.3(4) . . ?
O7 Ag3 Ag6 173.4(3) . . ?
O7 Ag3 Ag8 118.7(4) . . ?
O7 Ag3 Ag9 118.0(4) . . ?
O7 Ag3 S1 109.7(3) . . ?
Ag2 Ag4 Ag3 59.38(3) . . ?
Ag2 Ag4 Ag5 60.06(3) . . ?
Ag2 Ag4 Ag6 89.18(3) . . ?
Ag2 Ag4 Ag7 122.51(4) . . ?
Ag2 Ag4 Ag8 122.21(4) . . ?
Ag3 Ag4 Ag7 126.45(3) . . ?
Ag3 Ag4 Ag8 62.93(3) . . ?
Ag5 Ag4 Ag3 91.42(3) . . ?
Ag5 Ag4 Ag7 62.57(3) . . ?
Ag5 Ag4 Ag8 125.77(3) . . ?
Ag6 Ag4 Ag3 60.46(3) . . ?
Ag6 Ag4 Ag5 60.83(3) . . ?
Ag6 Ag4 Ag7 66.00(3) . . ?
Ag6 Ag4 Ag8 64.98(3) . . ?
Ag7 Ag4 Ag8 94.01(3) . . ?
S2 Ag4 Ag2 165.01(7) . . ?
S2 Ag4 Ag3 111.04(7) . . ?
S2 Ag4 Ag5 111.42(7) . . ?
S2 Ag4 Ag6 75.83(6) . . ?
S2 Ag4 Ag7 51.78(7) . . ?
S2 Ag4 Ag8 50.68(7) . . ?
O11 Ag4 Ag2 86.0(4) . . ?
O11 Ag4 Ag3 126.1(6) . . ?
O11 Ag4 Ag5 106.4(9) . . ?
O11 Ag4 Ag6 166.9(9) . . ?
O11 Ag4 Ag7 106.6(7) . . ?
O11 Ag4 Ag8 127.6(8) . . ?
O11 Ag4 S2 108.7(4) . . ?
O13 Ag4 Ag2 84.2(5) . . ?
O13 Ag4 Ag3 109.9(10) . . ?
O13 Ag4 Ag5 120.9(6) . . ?
O13 Ag4 Ag6 170.3(10) . . ?
O13 Ag4 Ag7 123.7(10) . . ?
O13 Ag4 Ag8 112.8(7) . . ?
O13 Ag4 S2 110.5(5) . . ?
Ag1A Ag5 Ag4 87.71(18) . . ?
Ag1A Ag5 Ag6 57.96(17) . . ?
Ag1A Ag5 Ag7 123.83(17) . . ?
Ag1A Ag5 Ag10 62.19(19) . . ?
Ag1B Ag5 Ag6 60.4(4) . . ?
Ag1B Ag5 Ag7 126.2(4) . . ?
Ag1B Ag5 Ag10 60.5(3) . . ?
Ag2 Ag5 Ag1A 58.29(18) . . ?
Ag2 Ag5 Ag1B 59.7(3) . . ?
Ag2 Ag5 Ag4 59.19(3) . . ?
Ag2 Ag5 Ag6 87.95(3) . . ?
Ag2 Ag5 Ag7 122.37(4) . . ?
Ag2 Ag5 Ag10 120.19(4) . . ?
Ag4 Ag5 Ag1B 91.0(5) . . ?
Ag4 Ag5 Ag6 59.52(3) . . ?
Ag4 Ag5 Ag7 63.31(3) . . ?
Ag4 Ag5 Ag10 124.52(3) . . ?
Ag6 Ag5 Ag7 65.86(3) . . ?
Ag6 Ag5 Ag10 65.00(3) . . ?
Ag7 Ag5 Ag10 94.78(3) . . ?
S3 Ag5 Ag1A 110.35(19) . . ?
S3 Ag5 Ag1B 109.7(2) . . ?
S3 Ag5 Ag2 163.69(7) . . ?
S3 Ag5 Ag4 111.61(7) . . ?
S3 Ag5 Ag6 75.78(6) . . ?
S3 Ag5 Ag7 51.71(7) . . ?
S3 Ag5 Ag10 51.64(7) . . ?
O10 Ag5 Ag1A 129.5(4) . . ?
O10 Ag5 Ag1B 127.4(5) . . ?
O10 Ag5 Ag2 91.8(3) . . ?
O10 Ag5 Ag4 112.3(4) . . ?
O10 Ag5 Ag6 170.3(4) . . ?
O10 Ag5 Ag7 106.4(4) . . ?
O10 Ag5 Ag10 122.9(4) . . ?
O10 Ag5 S3 104.4(3) . . ?
O10 Ag5 O20 71.1(8) . . ?
O20 Ag5 Ag1B 68.9(8) . . ?
O20 Ag5 Ag2 95.0(6) . . ?
O20 Ag5 Ag4 153.6(6) . . ?
O20 Ag5 Ag6 118.6(7) . . ?
O20 Ag5 Ag7 142.6(6) . . ?
O20 Ag5 Ag10 61.0(7) . . ?
O20 Ag5 S3 91.9(6) . . ?
Ag1A Ag6 Ag3 59.5(2) . . ?
Ag1A Ag6 Ag4 89.18(17) . . ?
Ag1A Ag6 Ag5 60.40(17) . . ?
Ag1A Ag6 Ag7 120.97(18) . . ?
Ag1A Ag6 Ag8 121.5(2) . . ?
Ag1A Ag6 Ag9 60.59(17) . . ?
Ag1A Ag6 Ag10 61.5(2) . . ?
Ag1A Ag6 Ag1 177.0(4) . 2_666 ?
Ag1B Ag6 Ag7 119.8(2) . . ?
Ag1B Ag6 Ag8 124.0(4) . . ?
Ag1B Ag6 Ag9 61.7(2) . . ?
Ag1B Ag6 Ag10 59.0(4) . . ?
Ag3 Ag6 Ag1B 62.1(4) . . ?
Ag3 Ag6 Ag5 90.47(3) . . ?
Ag3 Ag6 Ag7 121.35(3) . . ?
Ag3 Ag6 Ag8 62.00(3) . . ?
Ag3 Ag6 Ag9 60.52(3) . . ?
Ag3 Ag6 Ag10 121.00(3) . . ?
Ag3 Ag6 Ag1 121.08(12) . 2_666 ?
Ag4 Ag6 Ag1B 90.4(3) . . ?
Ag4 Ag6 Ag3 60.00(3) . . ?
Ag4 Ag6 Ag5 59.65(3) . . ?
Ag4 Ag6 Ag7 61.36(3) . . ?
Ag4 Ag6 Ag8 62.78(3) . . ?
Ag4 Ag6 Ag9 120.52(3) . . ?
Ag4 Ag6 Ag10 121.00(3) . . ?
Ag4 Ag6 Ag1 93.6(3) . 2_666 ?
Ag5 Ag6 Ag1B 59.3(2) . . ?
Ag5 Ag6 Ag7 60.58(3) . . ?
Ag5 Ag6 Ag8 122.40(3) . . ?
Ag5 Ag6 Ag9 120.97(3) . . ?
Ag5 Ag6 Ag10 61.35(3) . . ?
Ag5 Ag6 Ag1 122.1(3) . 2_666 ?
Ag7 Ag6 Ag1 61.5(3) . 2_666 ?
Ag8 Ag6 Ag7 90.51(3) . . ?
Ag8 Ag6 Ag1 59.10(12) . 2_666 ?
Ag9 Ag6 Ag7 177.89(3) . . ?
Ag9 Ag6 Ag8 89.67(3) . . ?
Ag9 Ag6 Ag1 116.9(3) . 2_666 ?
Ag10 Ag6 Ag7 90.06(3) . . ?
Ag10 Ag6 Ag8 175.80(3) . . ?
Ag10 Ag6 Ag9 89.61(3) . . ?
Ag10 Ag6 Ag1 117.74(13) . 2_666 ?
S5 Ag6 Ag1A 132.33(18) . . ?
S5 Ag6 Ag1B 131.1(3) . . ?
S5 Ag6 Ag3 134.63(3) . . ?
S5 Ag6 Ag4 138.49(3) . . ?
S5 Ag6 Ag5 134.75(3) . . ?
S5 Ag6 Ag7 90.94(3) . . ?
S5 Ag6 Ag8 89.34(3) . . ?
S5 Ag6 Ag9 86.96(3) . . ?
S5 Ag6 Ag10 86.49(3) . . ?
S5 Ag6 Ag1 44.9(3) . 2_666 ?
Ag4 Ag7 Ag6 52.64(2) . . ?
Ag4 Ag7 Ag12 90.33(7) . 2_666 ?
Ag4 Ag7 Ag1 87.7(2) . 2_666 ?
Ag5 Ag7 Ag4 54.12(3) . . ?
Ag5 Ag7 Ag6 53.56(2) . . ?
Ag5 Ag7 Ag12 123.0(2) . 2_666 ?
Ag5 Ag7 Ag1 113.8(5) . 2_666 ?
Ag6 Ag7 Ag12 69.5(3) . 2_666 ?
Ag6 Ag7 Ag1 60.3(5) . 2_666 ?
S2 Ag7 Ag4 52.51(6) . . ?
S2 Ag7 Ag5 104.05(6) . . ?
S2 Ag7 Ag6 68.70(6) . . ?
S2 Ag7 Ag12 45.27(14) . 2_666 ?
S2 Ag7 Ag1 48.84(17) . 2_666 ?
S3 Ag7 Ag4 104.58(7) . . ?
S3 Ag7 Ag5 53.48(6) . . ?
S3 Ag7 Ag6 69.73(7) . . ?
S3 Ag7 Ag12 112.3(3) . 2_666 ?
S3 Ag7 Ag1 103.3(4) . 2_666 ?
S3 Ag7 S2 137.92(9) . . ?
O2 Ag7 Ag4 149.4(4) 2_666 . ?
O2 Ag7 Ag5 149.2(4) 2_666 . ?
O2 Ag7 Ag6 117.3(3) 2_666 . ?
O2 Ag7 Ag12 60.6(3) 2_666 2_666 ?
O2 Ag7 Ag1 65.4(4) 2_666 2_666 ?
O2 Ag7 S2 97.2(4) 2_666 . ?
O2 Ag7 S3 95.9(4) 2_666 . ?
O12 Ag7 Ag4 91.5(5) . . ?
O12 Ag7 Ag5 92.6(5) . . ?
O12 Ag7 Ag6 139.9(5) . . ?
O12 Ag7 Ag12 135.9(6) . 2_666 ?
O12 Ag7 Ag1 146.0(7) . 2_666 ?
O12 Ag7 S2 105.9(5) . . ?
O12 Ag7 S3 109.8(5) . . ?
O12 Ag7 O2 102.8(6) . 2_666 ?
Ag3 Ag8 Ag4 53.27(3) . . ?
Ag3 Ag8 Ag6 52.97(2) . . ?
Ag3 Ag8 Ag12 122.2(2) . 2_666 ?
Ag3 Ag8 Ag1 114.6(4) . 2_666 ?
Ag4 Ag8 Ag6 52.24(2) . . ?
Ag4 Ag8 Ag12 89.18(7) . 2_666 ?
Ag4 Ag8 Ag1 88.91(11) . 2_666 ?
Ag6 Ag8 Ag12 69.5(2) . 2_666 ?
Ag1 Ag8 Ag6 61.7(3) 2_666 . ?
S1 Ag8 Ag3 51.83(6) . . ?
S1 Ag8 Ag4 102.85(6) . . ?
S1 Ag8 Ag6 70.31(6) . . ?
S1 Ag8 Ag12 116.0(3) . 2_666 ?
S1 Ag8 Ag1 106.1(5) . 2_666 ?
S1 Ag8 S2 139.21(9) . . ?
S2 Ag8 Ag3 102.75(6) . . ?
S2 Ag8 Ag4 51.72(6) . . ?
S2 Ag8 Ag6 68.97(6) . . ?
S2 Ag8 Ag12 45.15(15) . 2_666 ?
S2 Ag8 Ag1 50.8(3) . 2_666 ?
O9 Ag8 Ag3 137.2(3) . . ?
O9 Ag8 Ag4 142.4(3) . . ?
O9 Ag8 Ag6 163.7(3) . . ?
O9 Ag8 Ag12 99.9(4) . 2_666 ?
O9 Ag8 Ag1 106.2(4) . 2_666 ?
O9 Ag8 S1 105.5(4) . . ?
O9 Ag8 S2 112.9(4) . . ?
O17 Ag8 Ag3 91.8(9) . . ?
O17 Ag8 Ag4 96.2(9) . . ?
O17 Ag8 Ag6 141.5(9) . . ?
O17 Ag8 S1 101.7(10) . . ?
O17 Ag8 S2 111.4(10) . . ?
Ag1A Ag9 Ag3 54.01(17) . . ?
Ag1A Ag9 Ag6 51.93(17) . . ?
Ag1A Ag9 Ag11 120.23(17) . 2_666 ?
Ag1B Ag9 Ag6 53.4(3) . . ?
Ag3 Ag9 Ag1B 56.5(4) . . ?
Ag3 Ag9 Ag6 53.56(2) . . ?
Ag3 Ag9 Ag11 92.13(3) . 2_666 ?
Ag11 Ag9 Ag6 68.31(3) 2_666 . ?
S1 Ag9 Ag1A 103.84(18) . . ?
S1 Ag9 Ag1B 106.3(4) . . ?
S1 Ag9 Ag3 52.73(6) . . ?
S1 Ag9 Ag6 70.17(6) . . ?
S1 Ag9 Ag11 48.75(6) . 2_666 ?
S4 Ag9 Ag1A 54.05(18) . . ?
S4 Ag9 Ag1B 51.9(3) . . ?
S4 Ag9 Ag3 106.03(6) . . ?
S4 Ag9 Ag6 70.69(6) . . ?
S4 Ag9 Ag11 109.58(7) . 2_666 ?
S4 Ag9 S1 140.39(9) . . ?
O6 Ag9 Ag1A 145.2(4) . . ?
O6 Ag9 Ag1B 143.3(5) . . ?
O6 Ag9 Ag3 137.3(3) . . ?
O6 Ag9 Ag6 161.1(3) . . ?
O6 Ag9 Ag11 94.0(3) . 2_666 ?
O6 Ag9 S1 103.7(4) . . ?
O6 Ag9 S4 111.4(4) . . ?
O6 Ag9 O18 81.5(13) . . ?
O18 Ag9 Ag1A 68.6(13) . . ?
O18 Ag9 Ag1B 68.0(13) . . ?
O18 Ag9 Ag3 78.1(13) . . ?
O18 Ag9 Ag6 117.4(13) . . ?
O18 Ag9 Ag11 159.1(12) . 2_666 ?
O18 Ag9 S1 112.3(12) . . ?
O18 Ag9 S4 91.0(12) . . ?
Ag1A Ag10 Ag5 54.27(16) . . ?
Ag1A Ag10 Ag6 51.83(16) . . ?
Ag1A Ag10 Ag11 119.54(16) . . ?
Ag1B Ag10 Ag5 55.0(2) . . ?
Ag1B Ag10 Ag6 54.6(4) . . ?
Ag1B Ag10 Ag11 122.3(4) . . ?
Ag1B Ag10 Ag1 92.3(3) . . ?
Ag5 Ag10 Ag6 53.65(2) . . ?
Ag5 Ag10 Ag11 90.84(4) . . ?
Ag5 Ag10 Ag1 119.6(3) . . ?
Ag6 Ag10 Ag11 67.72(3) . . ?
Ag6 Ag10 Ag1 66.0(3) . . ?
Ag11 Ag10 Ag1 63.7(4) . . ?
S3 Ag10 Ag1A 104.28(17) . . ?
S3 Ag10 Ag1B 105.8(3) . . ?
S3 Ag10 Ag5 53.14(7) . . ?
S3 Ag10 Ag6 70.09(7) . . ?
S3 Ag10 Ag11 46.92(6) . . ?
S3 Ag10 Ag1 107.3(5) . . ?
S3 Ag10 O1 99.0(3) . 2_666 ?
S4 Ag10 Ag1A 53.55(16) . . ?
S4 Ag10 Ag1B 53.72(19) . . ?
S4 Ag10 Ag5 105.95(6) . . ?
S4 Ag10 Ag6 70.83(6) . . ?
S4 Ag10 Ag11 110.70(7) . . ?
S4 Ag10 Ag1 49.4(4) . . ?
S4 Ag10 S3 140.43(9) . . ?
S4 Ag10 O1 94.7(3) . 2_666 ?
O1 Ag10 Ag1A 148.0(3) 2_666 . ?
O1 Ag10 Ag1B 148.4(3) 2_666 . ?
O1 Ag10 Ag5 152.0(3) 2_666 . ?
O1 Ag10 Ag6 119.4(2) 2_666 . ?
O1 Ag10 Ag11 63.7(2) 2_666 . ?
O1 Ag10 Ag1 61.3(3) 2_666 . ?
O14 Ag10 Ag1B 140.4(9) 2_666 . ?
O14 Ag10 Ag5 131.2(7) 2_666 . ?
O14 Ag10 Ag6 164.9(8) 2_666 . ?
O14 Ag10 Ag11 97.3(8) 2_666 . ?
O14 Ag10 Ag1 106.8(7) 2_666 . ?
O14 Ag10 S3 101.1(8) 2_666 . ?
O14 Ag10 S4 115.5(7) 2_666 . ?
O19 Ag10 Ag1A 87.6(6) . . ?
O19 Ag10 Ag5 89.3(6) . . ?
O19 Ag10 Ag6 135.3(6) . . ?
O19 Ag10 Ag11 145.8(6) . . ?
O19 Ag10 S3 109.8(6) . . ?
O19 Ag10 S4 102.1(6) . . ?
O19 Ag10 O1 105.0(6) . 2_666 ?
Ag9 Ag11 Ag10 167.70(5) 2_666 . ?
S1 Ag11 Ag9 50.51(7) 2_666 2_666 ?
S1 Ag11 Ag10 132.87(8) 2_666 . ?
S1 Ag11 S5 107.82(7) 2_666 . ?
S3 Ag11 Ag9 137.83(9) . 2_666 ?
S3 Ag11 Ag10 48.61(7) . . ?
S3 Ag11 S1 145.49(10) . 2_666 ?
S3 Ag11 S5 106.38(7) . . ?
S5 Ag11 Ag9 85.49(3) . 2_666 ?
S5 Ag11 Ag10 82.29(4) . . ?
Ag7 Ag12 Ag8 86.29(11) 2_666 2_666 ?
S2 Ag12 Ag7 48.61(10) 2_666 2_666 ?
S2 Ag12 Ag8 48.17(10) 2_666 2_666 ?
S2 Ag12 S5 102.3(4) 2_666 . ?
S4 Ag12 Ag7 138.62(16) . 2_666 ?
S4 Ag12 Ag8 134.55(17) . 2_666 ?
S4 Ag12 S2 160.8(8) . 2_666 ?
S4 Ag12 S5 96.7(4) . . ?
S5 Ag12 Ag7 82.0(3) . 2_666 ?
S5 Ag12 Ag8 80.3(3) . 2_666 ?
Ag6 Ag1 Ag7 58.18(18) 2_666 2_666 ?
Ag6 Ag1 Ag10 121.8(8) 2_666 . ?
Ag7 Ag1 Ag10 176.5(4) 2_666 . ?
Ag8 Ag1 Ag6 59.2(3) 2_666 2_666 ?
Ag8 Ag1 Ag7 88.61(14) 2_666 2_666 ?
Ag8 Ag1 Ag10 94.2(3) 2_666 . ?
S2 Ag1 Ag6 67.3(3) 2_666 2_666 ?
S2 Ag1 Ag7 48.33(14) 2_666 2_666 ?
S2 Ag1 Ag8 49.88(14) 2_666 2_666 ?
S2 Ag1 Ag10 135.1(3) 2_666 . ?
S2 Ag1 S4 134.3(11) 2_666 . ?
S4 Ag1 Ag6 158.3(8) . 2_666 ?
S4 Ag1 Ag7 130.4(7) . 2_666 ?
S4 Ag1 Ag8 132.9(3) . 2_666 ?
S4 Ag1 Ag10 48.22(11) . . ?
S5 Ag1 Ag6 49.6(4) . 2_666 ?
S5 Ag1 Ag7 91.5(4) . 2_666 ?
S5 Ag1 Ag8 92.7(7) . 2_666 ?
S5 Ag1 Ag10 86.3(5) . . ?
S5 Ag1 S2 116.8(7) . 2_666 ?
S5 Ag1 S4 108.8(4) . . ?
Ag8 S1 Ag3 77.23(8) . . ?
Ag8 S1 Ag9 129.86(10) . . ?
Ag9 S1 Ag3 74.96(7) . . ?
Ag11 S1 Ag3 130.80(11) 2_666 . ?
Ag11 S1 Ag8 87.13(9) 2_666 . ?
Ag11 S1 Ag9 80.74(9) 2_666 . ?
C8 S1 Ag3 111.7(5) . . ?
C8 S1 Ag8 113.1(5) . . ?
C8 S1 Ag9 115.7(5) . . ?
C8 S1 Ag11 117.4(5) . 2_666 ?
Ag7 S2 Ag4 75.72(8) . . ?
Ag7 S2 Ag1 82.83(17) . 2_666 ?
Ag8 S2 Ag4 77.60(8) . . ?
Ag8 S2 Ag7 131.81(10) . . ?
Ag8 S2 Ag1 79.4(4) . 2_666 ?
Ag12 S2 Ag4 136.7(4) 2_666 . ?
Ag12 S2 Ag7 86.1(2) 2_666 . ?
Ag12 S2 Ag8 86.7(2) 2_666 . ?
Ag12 S2 Ag1 13.6(2) 2_666 2_666 ?
Ag1 S2 Ag4 123.3(6) 2_666 . ?
C3 S2 Ag4 110.2(5) . . ?
C3 S2 Ag7 113.1(4) . . ?
C3 S2 Ag8 113.5(4) . . ?
C3 S2 Ag12 113.1(7) . 2_666 ?
C3 S2 Ag1 126.5(8) . 2_666 ?
Ag7 S3 Ag5 74.81(8) . . ?
Ag7 S3 Ag10 129.96(11) . . ?
Ag10 S3 Ag5 75.22(8) . . ?
Ag11 S3 Ag5 132.41(11) . . ?
Ag11 S3 Ag7 87.20(9) . . ?
Ag11 S3 Ag10 84.48(10) . . ?
C6 S3 Ag5 115.5(6) . . ?
C6 S3 Ag7 119.4(6) . . ?
C6 S3 Ag10 109.4(6) . . ?
C6 S3 Ag11 111.7(6) . . ?
Ag1B S4 Ag1 128.3(7) . . ?
Ag9 S4 Ag1A 73.6(2) . . ?
Ag9 S4 Ag1B 76.8(5) . . ?
Ag9 S4 Ag10 128.77(10) . . ?
Ag9 S4 Ag1 85.23(17) . . ?
Ag10 S4 Ag1A 74.3(2) . . ?
Ag10 S4 Ag1B 72.9(3) . . ?
Ag10 S4 Ag1 82.4(4) . . ?
Ag12 S4 Ag1A 139.0(5) . . ?
Ag12 S4 Ag9 88.9(2) . . ?
Ag12 S4 Ag10 90.0(2) . . ?
C1 S4 Ag1A 109.2(5) . . ?
C1 S4 Ag1B 106.7(6) . . ?
C1 S4 Ag9 112.7(4) . . ?
C1 S4 Ag10 115.0(4) . . ?
C1 S4 Ag12 111.8(6) . . ?
C1 S4 Ag1 125.0(7) . . ?
Ag6 S5 Ag6 180.0 2_666 . ?
Ag6 S5 Ag11 90.54(3) 2_666 2_666 ?
Ag6 S5 Ag11 90.54(3) . . ?
Ag6 S5 Ag11 89.46(3) . 2_666 ?
Ag6 S5 Ag11 89.46(3) 2_666 . ?
Ag6 S5 Ag12 93.39(5) . . ?
Ag6 S5 Ag12 86.61(5) 2_666 . ?
Ag6 S5 Ag12 93.39(5) 2_666 2_666 ?
Ag6 S5 Ag12 86.61(5) . 2_666 ?
Ag11 S5 Ag11 180.0 2_666 . ?
Ag11 S5 Ag12 92.65(8) 2_666 2_666 ?
Ag11 S5 Ag12 87.35(8) . 2_666 ?
Ag11 S5 Ag12 92.65(8) . . ?
Ag11 S5 Ag12 87.35(8) 2_666 . ?
Ag12 S5 Ag12 180.0 . 2_666 ?
Ag1 S5 Ag6 85.54(16) 2_666 . ?
Ag1 S5 Ag6 94.46(16) . . ?
Ag1 S5 Ag11 89.4(3) 2_666 . ?
Ag1 S5 Ag11 90.6(3) . . ?
Ag1 S5 Ag1 180.0 2_666 . ?
C5 O1 Ag10 144.0(9) . 2_666 ?
C9 O2 Ag7 150.2(13) . 2_666 ?
C13 O3 Ag2 122.0(11) . . ?
C14 O4 Ag2 119.1(9) . . ?
C16 O5 Ag2 122.6(9) . . ?
C9 O6 Ag9 112.3(10) . . ?
C16 O7 Ag3 123.7(10) . . ?
C13 O8 Ag1A 116.0(17) . . ?
C5 O9 Ag8 103.6(10) . . ?
C10 O10 Ag5 128.3(12) . . ?
C14 O11 Ag4 115.1(15) . . ?
C31 O12 Ag7 122.7(19) . . ?
C14 O13 Ag4 114.7(14) . . ?
C13 O15 Ag1B 115.5(18) . . ?
C39 O17 Ag8 124(4) . . ?
C42 O18 Ag9 141(3) . . ?
C45 O19 Ag10 117.2(19) . . ?
C45 O20 Ag5 158(2) . . ?
C10 N1 C21 115.8(16) . . ?
C10 N1 C22 111(2) . . ?
C10 N1 C35 114(2) . . ?
C21 N1 C22 118(3) . . ?
C21 N1 C35 122(3) . . ?
C31 N2 C32 123(2) . . ?
C31 N2 C33 128(3) . . ?
C33 N2 C32 101(2) . . ?
C39 N4 C38 136(5) . . ?
C40 N4 C38 119(2) . . ?
C40 N4 C39 102(5) . . ?
C42 N5 C43 118(2) . . ?
C42 N5 C44 114.5(18) . . ?
C44 N5 C43 127(2) . . ?
C45 N6 C46 112.2(18) . . ?
C47 N6 C45 147(2) . . ?
C47 N6 C46 101.0(18) . . ?
C7 C1 S4 109.5(8) . . ?
C12 C1 S4 108.9(9) . . ?
C12 C1 C7 116.5(13) . . ?
C2 C3 S2 112.3(9) . . ?
C4 C3 S2 111.4(9) . . ?
C4 C3 C2 119.8(14) . . ?
O1 C5 O9 121.3(14) . . ?
O1 C5 C19 116.1(12) . . ?
O9 C5 C19 122.6(13) . . ?
C27 C6 S3 103.5(17) . . ?
C28 C6 S3 109(2) . . ?
C28 C6 C29 122(3) . . ?
C29 C6 S3 112.9(18) . . ?
C30 C6 S3 99.0(12) . . ?
C30 C6 C27 94(2) . . ?
C23 C8 S1 109.3(11) . . ?
C23 C8 C24 111.1(12) . . ?
C24 C8 S1 109.1(13) . . ?
C25 C8 S1 108.3(19) . . ?
C26 C8 S1 102.8(13) . . ?
C26 C8 C25 110.2(14) . . ?
O2 C9 O6 122.4(17) . . ?
O2 C9 C11 126.6(17) . . ?
O6 C9 C11 110.9(14) . . ?
O10 C10 N1 126.1(17) . . ?
F1 C11 F4 103.8(19) . . ?
F1 C11 C9 117.4(17) . . ?
F2 C11 F1 104.6(19) . . ?
F2 C11 F4 106.5(17) . . ?
F2 C11 C9 113.3(18) . . ?
F4 C11 C9 110.3(17) . . ?
O3 C13 O8 121.5(17) . . ?
O3 C13 C34 111.8(11) . . ?
O8 C13 C34 116.8(16) . . ?
O15 C13 O3 136(2) . . ?
O15 C13 C34 112.2(14) . . ?
O4 C14 O13 131.6(15) . . ?
O4 C14 C17 110.6(11) . . ?
O11 C14 O4 122.5(18) . . ?
O11 C14 C17 120.8(14) . . ?
O13 C14 C17 115.9(14) . . ?
F3 C15 F5 109.6(13) . . ?
F3 C15 F6 110.2(13) . . ?
F3 C15 C16 115.3(16) . . ?
F5 C15 C16 103.1(17) . . ?
F6 C15 F5 109.3(12) . . ?
F6 C15 C16 109.0(16) . . ?
F7 C15 F9 108.3(14) . . ?
F7 C15 C16 102(2) . . ?
F8 C15 F7 110.5(14) . . ?
F8 C15 F9 110.5(14) . . ?
F8 C15 C16 116.5(17) . . ?
F9 C15 C16 108.1(19) . . ?
O5 C16 O7 126.9(14) . . ?
O5 C16 C15 116.0(12) . . ?
O7 C16 C15 115.7(12) . . ?
F10 C17 C14 99(2) . . ?
F11 C17 F10 108.0(14) . . ?
F11 C17 C14 119.4(15) . . ?
F12 C17 F10 110.1(14) . . ?
F12 C17 F11 110.3(13) . . ?
F12 C17 C14 109.5(14) . . ?
F13 C17 F15 106(2) . . ?
F13 C17 C14 111.3(14) . . ?
F14 C17 F13 88(2) . . ?
F14 C17 F15 124(2) . . ?
F14 C17 C14 114.3(15) . . ?
F15 C17 C14 110.1(15) . . ?
O1 C18 O14 108(2) . . ?
O1 C18 C20 126.5(15) . . ?
O14 C18 C20 125.9(16) . . ?
F16 C19 F17 104.7(12) . . ?
F16 C19 F18 104.6(12) . . ?
F16 C19 C5 112.0(14) . . ?
F17 C19 F18 103.8(13) . . ?
F17 C19 C5 118.8(15) . . ?
F18 C19 C5 111.6(15) . . ?
F19 C20 F20 103(2) . . ?
F19 C20 F21 104(2) . . ?
F19 C20 C18 115.2(19) . . ?
F20 C20 C18 115.6(18) . . ?
F21 C20 F20 102(2) . . ?
F21 C20 C18 115.8(18) . . ?
O12 C31 N2 123(3) . . ?
F22 C34 C13 106.2(13) . . ?
F23 C34 F22 108.5(14) . . ?
F23 C34 F24 112.2(14) . . ?
F23 C34 C13 110.1(13) . . ?
F24 C34 F22 109.0(14) . . ?
F24 C34 C13 110.6(13) . . ?
F25 C34 C13 114.5(18) . . ?
F26 C34 F25 102(2) . . ?
F26 C34 F27 102(2) . . ?
F26 C34 C13 113.2(17) . . ?
F27 C34 F25 122(2) . . ?
F27 C34 C13 103.4(17) . . ?
O17 C39 N4 144(6) . . ?
O18 C42 N5 120(3) . . ?
O19 C45 N6 113(2) . . ?
O20 C45 N6 141(3) . . ?
C36 N3 C41 97(3) . . ?
C37 N3 C36 113(2) . . ?
C37 N3 C41 143(3) . . ?
O16 C37 N3 124(2) . . ?
_shelx_res_file
;
TITL ag24_a.res in P-1
ag24.res
created by SHELXL-2016/6 at 10:56:20 on 03-Jan-2022
REM Old TITL Ag24 in P-1
REM SHELXT solution in P-1
REM R1 0.191, Rweak 0.015, Alpha 0.056, Orientation as input
REM Formula found by SHELXT: C54 N4 O14 Ag24 S9
CELL 0.71073 14.2139 15.6549 17.3498 94.12 110.998 104.208
ZERR 1 0.0005 0.0004 0.0006 0.002 0.003 0.002
LATT 1
SFAC C H Ag F N O S
UNIT 68 112 24 30 8 28 9
EQIV $1 1-X,1-Y,1-Z
DFIX 1.51 0.01 C16 C15
DFIX 1.25 0.01 O5 C16 O7 C16
DFIX 1.35 0.01 F3 C15 F5 C15 F6 C15
DFIX 1.35 0.01 F7 C15 F8 C15 F9 C15
DFIX 1.35 0.01 F10 C17 F12 C17 F11 C17
DFIX 1.25 0.01 O11 C14 O13 C14 O4 C14
DFIX 1.51 0.01 C17 C14
DFIX 1.51 0.01 C19 C5
DFIX 1.25 0.01 O9 C5 O1 C5 O1 C18 O14 C18
DFIX 1.51 0.01 C20 C18
DFIX 1.35 0.01 F20 C20 F19 C20 F21 C20
DFIX 1.35 0.01 F16 C19 F18 C19 F17 C19
DFIX 1.53 0.01 C12 C1 C7 C1
DFIX 1.53 0.01 C23 C8 C24 C8
DFIX 1.53 0.01 C3 C2 C4 C3
DFIX 2.5 C24 C23
DFIX 1.53 0.01 C27 C6 C28 C6
DFIX 1.53 0.01 C30 C6
DFIX 1.35 0.01 N2 C31
DFIX 2.5 S3_$1 C30_$1
DFIX 3.3 Ag3 C26
DFIX 1.51 0.01 C34 C13
DFIX 1.2 0.01 O8 C13 O15 C13 O3 C13
DFIX 1.35 0.01 F23 C34 F24 C34 F22 C34
DFIX 1.2 0.01 O16 C37
DFIX 1.2 O17 C39
DFIX 1.45 N4 C39
DFIX 1.2 O18 C42
DFIX 1.4 0.01 N5 C42
DFIX 2.45 0.01 Ag9 O18
DFIX 1.2 C45 O20
DFIX 1.45 0.01 N6 C46 N6 C47 N6 C45
DFIX 1.2 0.01 O19 C45
DFIX 1.53 0.01 C26 C8 C25 C8
DFIX 2.5 C26 C25
DFIX 1.2 O12 C31
DFIX 1.45 N4 C40
DFIX 1.45 0.01 N3 C37 N3 C36
DFIX 1.45 N4 C38
DFIX 1.45 N3 C41
DFIX 2.5 C38 C40
DFIX 1.45 0.01 N5 C43 N5 C44
DFIX 2.7 O18 C43
DFIX 3.5 O18 C44
DFIX 2.6 C44 C43
DFIX 1.45 0.01 N2 C32 N2 C33
DFIX 1.45 0.01 N1 C10 N1 C21 N1 C22
DFIX 1.53 0.01 C29 C6
SADI F3 F6 F3 F5 F6 F5 F7 F9 F7 F8 F9 F8
SADI F11 F12 F11 F10 F12 F10
SADI C17 F10 C17 F13
SADI C17 F11 C17 F15
SADI C17 F12 C17 F14
SADI C14 F15 F14 C14 F13 C14
SADI O1 C20 C20 O14
SADI C18 F19 F20 C18 F21 C18
SADI F19 F20 F19 F21 F20 F21
SADI F16 F17 F16 F18 F17 F18
SADI O3 C34 C34 O15
SADI C13 F22 C13 F23 C13 F24
SADI F22 F23 F22 F24 F23 F24
SADI C34 F22 C34 F26
SADI C34 F23 C34 F27
SADI C34 F24 C34 F25
SADI N1 C35 N1 C22
FLAT O1 O14 C18 C20
FLAT Ag1B Ag2 O3 O15 C13 C34
FLAT O19 O20 N6 C45 C46 C47
FLAT O18 N5 C42 C43 C44
DELU F3 F5 > F9 C15
DELU F10 > F15 C17
DELU F16 > F21 O1 O9 O14 C5 C18 > C20
DELU O4 O11 O13 C14
DELU C8
DELU F22 > F27 O3 O8 O15 C13 C34
DELU O19 O20 N6 C45 > C47
DELU C8 C24 > C26
DELU O17 N4 C38 C39 C40 O16 > C41
DELU O10 N1 C10 C21 C22 C35
SIMU 0.01 0.01 3 Ag10 O19 O20 N6 C45 > C47
SIMU 0.01 0.01 2 C8 C23 > C26
SIMU 0.01 0.01 2 O18 N5 C42 > C44
SIMU 0.01 0.01 3 O12 N2 C31 > C33
SIMU 0.01 0.01 2 C6 C27 > C30
SIMU 0.01 0.01 3 O10 Ag5
ISOR 0.01 0.02 O5 O7 F3 F5 F6 C15 C16 F7 F8 F9
ISOR 0.01 0.02 O4 O11 C14 C17 F10 F11 F12 O13 F13 F14 F15
ISOR 0.01 0.02 C5 O9 O14 C18 C19 F16 F17 F18 C20 F19 F20 F21 O1
ISOR 0.01 0.02 O3 O8 C13 C34 O15 F22 F23 F24 F25 F26 F27
ISOR 0.01 0.02 F4 F1 F2 O2
ISOR 0.01 0.02 O19 C45 O20 N6 C46 C47
ISOR 0.02 0.04 C25 C24 C26 C23 C8 C12 C7 C2 C4
ISOR 0.01 0.02 C35
ISOR 0.01 0.02 C36 N3 C37 C38 N4 C39 C40 C41 O17 O16
ISOR 0.01 0.02 O18 C42 N5 C44 C43
ISOR 0.01 0.02 O12 C31 N2 C32 C33
ISOR 0.01 0.02 C29 C30 C6 C27 C28
ISOR 0.01 0.02 C10 O10 C22 N1 C21
L.S. 24
PLAN 30
SIZE 0.05 0.05 0.1
list 4
fmap 2 53
ACTA
OMIT 1 4 3
OMIT -1 1 5
OMIT 1 1 0
OMIT 0 2 0
OMIT 0 0 2
OMIT 1 -1 1
REM
REM
REM
WGHT 0.146700 16.366798
FVAR 0.13060 0.63906 0.48160 0.63045 0.47110 0.51767 0.70985
FVAR 0.70502 0.52226 0.58484 0.42123 0.57070
PART 1
AG1A 3 0.687473 0.620798 0.795484 31.00000 0.03663 0.03706 =
0.03206 -0.00069 0.00016 0.01190
PART 0
PART 2
AG1B 3 0.698346 0.618201 0.800181 -31.00000 0.09190 0.05738 =
0.04684 -0.00473 0.02450 0.01399
PART 0
AG2 3 0.716076 0.800249 0.835786 11.00000 0.06334 0.04816 =
0.04010 -0.00515 0.00901 0.01071
AG3 3 0.513701 0.686004 0.749505 11.00000 0.05630 0.05335 =
0.04352 -0.00518 0.01736 0.01061
AG4 3 0.611611 0.806596 0.667891 11.00000 0.06591 0.04636 =
0.03752 -0.00326 0.01117 0.01116
AG5 3 0.789309 0.742080 0.717491 11.00000 0.05390 0.05344 =
0.04850 -0.00778 0.01386 0.00145
AG6 3 0.583150 0.621914 0.628157 11.00000 0.04869 0.04825 =
0.03814 -0.00187 0.01314 0.00916
AG7 3 0.691266 0.756829 0.530435 11.00000 0.07384 0.07747 =
0.06230 0.01836 0.03361 0.02189
AG8 3 0.375696 0.689837 0.562622 11.00000 0.06302 0.06356 =
0.06130 0.01445 0.02211 0.02015
AG9 3 0.472380 0.481676 0.719628 11.00000 0.05857 0.05989 =
0.07255 0.02188 0.02672 0.01552
AG10 3 0.780534 0.542044 0.682273 11.00000 0.06210 0.06338 =
0.06693 0.00446 0.02516 0.01869
AG11 3 0.675830 0.537634 0.475259 11.00000 0.07161 0.09392 =
0.07496 -0.02840 0.01825 0.00360
PART 1
AG12 3 0.555113 0.360744 0.597256 21.00000 0.09587 0.05864 =
0.04496 -0.01471 0.00884 0.01226
PART 0
PART 2
AG1 3 0.548152 0.388095 0.574607 -21.00000 0.08374 0.05528 =
0.05106 -0.00976 0.00615 0.01788
PART 0
S1 7 0.349675 0.569070 0.646551 11.00000 0.04215 0.05668 =
0.04706 0.00291 0.01818 0.01078
S2 7 0.510280 0.768717 0.509506 11.00000 0.06223 0.04407 =
0.03422 0.00401 0.01163 0.01208
S3 7 0.803484 0.657541 0.591190 11.00000 0.04180 0.06760 =
0.04812 -0.00202 0.01771 0.00469
S4 7 0.644141 0.455997 0.731241 11.00000 0.05684 0.04320 =
0.04010 0.00207 0.00980 0.01605
S5 7 0.500000 0.500000 0.500000 10.50000 0.04971 0.07457 =
0.04331 -0.01122 0.01431 0.00662
F1 4 0.303748 0.181920 0.761874 11.00000 0.22368 0.14652 =
0.16383 0.07523 0.08541 0.02969
F2 4 0.177518 0.231693 0.707442 11.00000 0.13176 0.18995 =
0.27092 0.05461 0.12506 0.00175
PART 1
F3 4 0.575778 0.902283 1.038847 41.00000 0.16301 0.20774 =
0.16987 -0.05113 0.08861 0.02616
PART 0
F4 4 0.220475 0.147310 0.630201 11.00000 0.18960 0.12769 =
0.20242 -0.05620 0.05821 0.01181
PART 1
F5 4 0.425690 0.873630 0.929769 41.00000 0.18622 0.18250 =
0.19865 -0.01125 0.08292 0.06756
F6 4 0.461975 0.767549 1.002897 41.00000 0.14666 0.20618 =
0.15914 0.00386 0.10345 0.04057
PART 0
PART 2
F7 4 0.517186 0.927827 0.970625 -41.00000 0.19808 0.18162 =
0.20448 0.02722 0.08079 0.08286
F8 4 0.403958 0.798798 0.962445 -41.00000 0.16054 0.20520 =
0.15314 -0.02062 0.10078 0.06478
F9 4 0.570303 0.832601 1.051088 -41.00000 0.15560 0.14459 =
0.14352 0.00265 0.08668 0.03732
PART 0
PART 1
F10 4 0.796025 1.124531 0.790683 61.00000 0.17892 0.16459 =
0.19198 0.01760 0.06153 0.02714
F11 4 0.752071 1.113401 0.899517 61.00000 0.18499 0.07557 =
0.14667 -0.03672 0.03285 0.04684
F12 4 0.630325 1.106034 0.774635 61.00000 0.18681 0.09204 =
0.17107 0.01162 0.04591 0.07718
PART 0
PART 2
F13 4 0.819178 1.125865 0.872564 -61.00000 0.17605 0.10843 =
0.13477 -0.00165 0.02545 0.02667
F14 4 0.735695 1.140204 0.765879 -61.00000 0.18576 0.07765 =
0.16250 0.01695 0.02205 0.05568
F15 4 0.653496 1.088895 0.858698 -61.00000 0.21331 0.19365 =
0.23425 0.00890 0.10009 0.10713
PART 0
PART 1
F16 4 0.002830 0.661098 0.376871 71.00000 0.10508 0.22988 =
0.14573 0.01489 0.03977 0.08799
F17 4 0.069351 0.672961 0.285806 71.00000 0.13180 0.23984 =
0.12151 0.06784 0.02927 0.08486
F18 4 0.020443 0.547188 0.317210 71.00000 0.12197 0.15045 =
0.19926 -0.02930 0.01033 0.01544
PART 0
PART 2
F19 4 -0.013084 0.654875 0.326050 -71.00000 0.11990 0.17716 =
0.17889 0.03349 0.04019 0.06957
F20 4 0.120945 0.735645 0.313976 -71.00000 0.13774 0.12572 =
0.15224 0.05011 0.02893 0.06554
F21 4 0.120102 0.729060 0.433640 -71.00000 0.14561 0.14744 =
0.16440 -0.01068 0.06989 0.06488
PART 0
PART 1
F22 4 0.885877 0.678854 1.103829 101.00000 0.23450 0.21035 =
0.16573 0.08243 0.06836 0.07168
F23 4 0.999098 0.655534 1.050746 101.00000 0.17941 0.18697 =
0.19737 0.05900 0.02389 0.08996
F24 4 1.001182 0.795321 1.090804 101.00000 0.15704 0.16551 =
0.13885 0.00874 -0.00880 0.03121
PART 0
PART 2
F25 4 0.932815 0.760322 1.120435 -101.00000 0.18045 0.13295 =
0.10446 0.01540 0.01945 0.02948
F26 4 0.932670 0.629002 1.080130 -101.00000 0.15450 0.16369 =
0.11558 0.03772 0.02341 0.07742
F27 4 1.032873 0.725899 1.043352 -101.00000 0.13578 0.16981 =
0.14909 0.04314 0.01154 0.06104
PART 0
O1 6 0.225024 0.595919 0.412308 11.00000 0.08508 0.10211 =
0.08446 0.00943 0.02476 0.03612
O2 6 0.347457 0.299501 0.620111 11.00000 0.12572 0.14319 =
0.10637 0.03151 0.04632 0.01057
O3 6 0.843710 0.779415 0.959946 11.00000 0.10857 0.09992 =
0.12025 -0.00804 0.00328 0.03155
O4 6 0.763449 0.955578 0.838519 11.00000 0.10457 0.07027 =
0.08232 0.00268 0.01143 0.01439
O5 6 0.636548 0.836871 0.927469 11.00000 0.09014 0.11868 =
0.09523 -0.02962 0.05138 0.00548
O6 6 0.361300 0.356492 0.740160 11.00000 0.15388 0.10058 =
0.09982 0.00345 0.08245 0.01920
O7 6 0.477641 0.747687 0.852744 11.00000 0.11778 0.13968 =
0.10792 -0.03207 0.05442 0.02024
PART 1
O8 6 0.787152 0.636970 0.937361 10.50000 0.08515 0.09879 =
0.07318 0.01857 0.02964 0.04052
O9 6 0.206601 0.701418 0.487327 71.00000 0.08522 0.07396 =
0.09809 0.01259 0.03522 0.02431
PART 0
O10 6 0.942038 0.853958 0.775024 11.00000 0.10170 0.11379 =
0.09616 -0.01971 0.02967 -0.00861
PART 1
O11 6 0.674491 0.959292 0.707291 51.00000 0.07890 0.06085 =
0.07064 0.00778 0.02271 0.02119
PART 0
O12 6 0.800210 0.906753 0.553585 10.75000 0.13544 0.14333 =
0.13065 0.01649 0.06879 0.02491
PART 2
O13 6 0.624849 0.950476 0.717816 -51.00000 0.09604 0.06871 =
0.07775 0.00179 0.02048 0.03205
O14 6 0.092534 0.522959 0.316448 -71.00000 0.06743 0.08432 =
0.07801 0.01668 0.03110 0.02308
O15 6 0.822785 0.632439 0.927277 10.50000 0.11466 0.09882 =
0.09249 0.01211 0.04437 0.04043
O17 6 0.298095 0.787093 0.604580 -121.00000 0.13990 0.13721 =
0.14319 0.02671 0.04828 0.04691
PART 0
O18 6 0.534406 0.517507 0.872730 10.25000 0.12827 0.13614 =
0.12469 0.02042 0.05155 0.04223
PART 1
O19 6 0.944210 0.570525 0.807394 10.50000 0.11785 0.12465 =
0.12079 0.01127 0.03159 0.03174
PART 0
PART 2
O20 6 0.924494 0.685996 0.818337 10.50000 0.12258 0.13051 =
0.12579 0.01621 0.03018 0.02991
PART 0
N1 5 1.078015 0.965775 0.875451 11.00000 0.10353 0.11055 =
0.10145 -0.00317 0.02653 0.01018
N2 5 0.902192 1.037830 0.634010 10.75000 0.14197 0.14725 =
0.14019 0.01645 0.06344 0.02432
PART 2
N4 5 0.327048 0.912525 0.718330 -121.00000 0.15812 0.15678 =
0.15891 0.01896 0.06501 0.04533
PART 0
N5 5 0.606496 0.569758 1.011592 10.25000 0.13426 0.13147 =
0.12698 0.02403 0.05320 0.04058
N6 5 1.098830 0.661109 0.892855 11.00000 0.13573 0.14547 =
0.13716 0.01255 0.02914 0.03520
C1 1 0.693579 0.393451 0.815388 11.00000 0.06613 0.07046 =
0.07297 0.02774 0.01741 0.02701
AFIX 13
H1 2 0.720772 0.434778 0.868772 11.00000 -1.20000
AFIX 0
C2 1 0.547052 0.898877 0.414176 11.00000 0.13294 0.09263 =
0.11235 0.05781 0.06308 0.04570
AFIX 137
H2A 2 0.621091 0.911256 0.446622 11.00000 -1.50000
H2B 2 0.532849 0.952103 0.394857 11.00000 -1.50000
H2C 2 0.525827 0.852494 0.366856 11.00000 -1.50000
AFIX 0
C3 1 0.485661 0.868316 0.468541 11.00000 0.09582 0.07356 =
0.08941 0.03445 0.04057 0.03248
AFIX 13
H3 2 0.518795 0.915475 0.518386 11.00000 -1.20000
AFIX 0
C4 1 0.369650 0.862753 0.438217 11.00000 0.09084 0.07937 =
0.15930 0.05168 0.04590 0.02680
AFIX 137
H4A 2 0.328052 0.804153 0.406544 11.00000 -1.50000
H4B 2 0.355776 0.906782 0.403324 11.00000 -1.50000
H4C 2 0.351762 0.873805 0.485608 11.00000 -1.50000
AFIX 0
PART 1
C5 1 0.173233 0.644685 0.422400 71.00000 0.07628 0.07833 =
0.07588 0.02865 0.04051 0.02351
PART 0
C6 1 0.936873 0.681387 0.590959 11.00000 0.08675 0.12040 =
0.11333 0.01504 0.05441 0.01872
PART 1
AFIX 13
H6A 2 0.961965 0.631112 0.578657 91.00000 -1.20000
AFIX 13
PART 0
PART 2
H6B 2 0.980341 0.676659 0.647963 -91.00000 -1.20000
AFIX 0
PART 0
C7 1 0.601813 0.317561 0.815165 11.00000 0.12173 0.10744 =
0.11104 0.06765 0.04430 0.04198
AFIX 137
H7A 2 0.557158 0.342326 0.834565 11.00000 -1.50000
H7B 2 0.628881 0.278348 0.851586 11.00000 -1.50000
H7C 2 0.561906 0.284463 0.759206 11.00000 -1.50000
AFIX 0
C8 1 0.235451 0.561239 0.676261 11.00000 0.06337 0.14978 =
0.09566 0.02711 0.04274 0.03562
PART 1
AFIX 13
H8A 2 0.171456 0.523679 0.630225 81.00000 -1.20000
AFIX 13
PART 0
PART 2
H8B 2 0.224347 0.511491 0.706319 -81.00000 -1.20000
AFIX 0
PART 0
C9 1 0.325253 0.294806 0.680992 11.00000 0.07449 0.10727 =
0.06595 0.01042 0.03172 0.02699
C10 1 0.981994 0.893824 0.842456 11.00000 0.11003 0.10850 =
0.08579 0.00088 0.03660 0.01386
AFIX 43
H10 2 0.948800 0.877804 0.878938 11.00000 -1.20000
AFIX 0
C11 1 0.259355 0.217001 0.696992 11.00000 0.09656 0.11882 =
0.08972 -0.00434 0.03085 0.02096
C12 1 0.786645 0.366553 0.807547 11.00000 0.14714 0.13257 =
0.12978 0.07382 0.07522 0.10060
AFIX 137
H12A 2 0.763063 0.326855 0.755211 11.00000 -1.50000
H12B 2 0.815467 0.336816 0.853014 11.00000 -1.50000
H12C 2 0.839811 0.419107 0.809495 11.00000 -1.50000
AFIX 0
C13 1 0.858824 0.706988 0.968930 11.00000 0.12106 0.09989 =
0.10984 0.01034 0.02111 0.03874
C14 1 0.704487 0.987372 0.783753 11.00000 0.12064 0.07270 =
0.08095 0.00993 0.01955 0.02824
C15 1 0.503621 0.839719 0.974518 11.00000 0.16173 0.16154 =
0.14658 -0.00429 0.07207 0.03735
C16 1 0.541920 0.809209 0.909760 11.00000 0.11298 0.11452 =
0.09894 -0.01908 0.05859 0.01539
C17 1 0.718383 1.084633 0.815982 11.00000 0.15189 0.13316 =
0.13059 0.01400 0.03622 0.04764
PART 2
C18 1 0.136681 0.597441 0.363802 -71.00000 0.06651 0.08169 =
0.07601 0.01607 0.04068 0.01002
PART 0
PART 1
C19 1 0.069887 0.633265 0.351380 71.00000 0.07133 0.10575 =
0.10960 0.01824 0.03292 0.03140
PART 0
PART 2
C20 1 0.092431 0.675969 0.359739 -71.00000 0.11105 0.11186 =
0.12331 0.01410 0.04035 0.05017
PART 0
C21 1 1.114874 1.002464 0.963020 11.00000 0.14971 0.16297 =
0.11411 -0.03770 0.02533 -0.01463
AFIX 137
H21A 2 1.064565 0.974003 0.985123 11.00000 -1.50000
H21B 2 1.123317 1.065651 0.969573 11.00000 -1.50000
H21C 2 1.181337 0.992225 0.992807 11.00000 -1.50000
AFIX 0
PART 1
C22 1 1.153782 0.948216 0.843839 111.00000 0.10382 0.13768 =
0.14933 0.00599 0.04075 0.03083
AFIX 3
H22A 2 1.153122 0.886716 0.836079 111.00000 -1.50000
H22B 2 1.223722 0.984716 0.878739 111.00000 -1.50000
H22C 2 1.132002 0.966996 0.790339 111.00000 -1.50000
AFIX 0
C23 1 0.251519 0.518668 0.754314 81.00000 0.06460 0.15606 =
0.09268 0.02079 0.04407 0.02519
AFIX 137
H23A 2 0.246461 0.456758 0.740581 81.00000 -1.50000
H23B 2 0.198370 0.523179 0.775011 81.00000 -1.50000
H23C 2 0.319868 0.549193 0.796620 81.00000 -1.50000
AFIX 0
C24 1 0.224305 0.655509 0.691680 81.00000 0.07080 0.15480 =
0.10304 0.01601 0.03466 0.04288
AFIX 137
H24A 2 0.256775 0.679127 0.750707 81.00000 -1.50000
H24B 2 0.150995 0.652377 0.671298 81.00000 -1.50000
H24C 2 0.258184 0.693895 0.662664 81.00000 -1.50000
AFIX 0
PART 0
PART 2
C25 1 0.138314 0.552199 0.596446 -81.00000 0.06259 0.14998 =
0.09187 0.03095 0.04381 0.03108
AFIX 3
H25A 2 0.102934 0.592719 0.609286 -81.00000 -1.50000
H25B 2 0.092034 0.492159 0.580956 -81.00000 -1.50000
H25C 2 0.157994 0.567959 0.550726 -81.00000 -1.50000
AFIX 0
C26 1 0.266598 0.651726 0.732225 -81.00000 0.07027 0.15547 =
0.10194 0.01818 0.03645 0.04035
AFIX 137
H26A 2 0.341789 0.672434 0.761228 -81.00000 -1.50000
H26B 2 0.234236 0.645445 0.772302 -81.00000 -1.50000
H26C 2 0.243350 0.694184 0.698326 -81.00000 -1.50000
AFIX 0
PART 0
PART 1
C27 1 1.004479 0.750247 0.670635 91.00000 0.09622 0.12778 =
0.12384 0.01604 0.04772 0.01529
AFIX 137
H27A 2 1.016363 0.809155 0.656751 91.00000 -1.50000
H27B 2 1.070814 0.738343 0.696827 91.00000 -1.50000
H27C 2 0.968854 0.746628 0.708525 91.00000 -1.50000
AFIX 0
PART 0
PART 2
C28 1 0.976924 0.779875 0.587240 -91.00000 0.09437 0.12491 =
0.12138 0.01443 0.04588 0.01637
AFIX 137
H28A 2 0.922722 0.796937 0.545298 -91.00000 -1.50000
H28B 2 1.037761 0.789397 0.573232 -91.00000 -1.50000
H28C 2 0.995559 0.815429 0.640844 -91.00000 -1.50000
AFIX 0
C29 1 0.949033 0.607209 0.535498 -91.00000 0.09565 0.12721 =
0.12073 0.01663 0.05144 0.02041
AFIX 3
H29A 2 0.936833 0.552129 0.556368 -91.00000 -1.50000
H29B 2 1.018633 0.623459 0.535328 -91.00000 -1.50000
H29C 2 0.898123 0.599679 0.479408 -91.00000 -1.50000
AFIX 0
PART 0
PART 1
C30 1 0.930804 0.751236 0.534518 91.00000 0.09909 0.12620 =
0.12305 0.01436 0.04574 0.01695
AFIX 137
H30A 2 0.858336 0.745312 0.501318 91.00000 -1.50000
H30B 2 0.966489 0.742666 0.498238 91.00000 -1.50000
H30C 2 0.963745 0.809930 0.568285 91.00000 -1.50000
AFIX 0
PART 0
C31 1 0.835237 0.955600 0.619025 10.75000 0.13971 0.14529 =
0.13793 0.01390 0.06280 0.02786
AFIX 43
H31 2 0.815482 0.936125 0.661883 10.75000 -1.20000
AFIX 0
C32 1 0.932557 1.102978 0.709255 10.75000 0.14426 0.15021 =
0.13851 0.01320 0.06406 0.01765
AFIX 3
H32A 2 0.906717 1.073398 0.747385 10.75000 -1.50000
H32B 2 0.906427 1.153758 0.698415 10.75000 -1.50000
H32C 2 1.008167 1.122618 0.733615 10.75000 -1.50000
AFIX 0
C33 1 0.910514 1.095864 0.574512 10.75000 0.14372 0.15293 =
0.13852 0.01456 0.06394 0.02385
AFIX 3
H33A 2 0.970104 1.093344 0.561522 10.75000 -1.50000
H33B 2 0.919974 1.156264 0.598042 10.75000 -1.50000
H33C 2 0.847694 1.076314 0.524222 10.75000 -1.50000
AFIX 0
C34 1 0.941141 0.710331 1.055862 11.00000 0.14914 0.14211 =
0.12177 0.01829 0.01955 0.04153
PART 2
C35 1 1.095427 1.020401 0.815146 -111.00000 0.16670 0.18333 =
0.17752 0.05258 0.08730 0.00854
AFIX 3
H35A 2 1.097917 1.078161 0.839926 -111.00000 -1.50000
H35B 2 1.038677 1.001881 0.760936 -111.00000 -1.50000
H35C 2 1.160807 1.023751 0.809266 -111.00000 -1.50000
AFIX 0
C38 1 0.389923 0.971279 0.799885 -121.00000 0.15250 0.18658 =
0.17467 -0.00689 0.08287 0.07433
AFIX 3
H38A 2 0.365413 0.951769 0.842345 -121.00000 -1.50000
H38B 2 0.355733 1.013899 0.774675 -121.00000 -1.50000
H38C 2 0.464723 0.998709 0.824755 -121.00000 -1.50000
AFIX 0
C39 1 0.341321 0.842698 0.667304 -121.00000 0.14638 0.14336 =
0.14035 0.02287 0.05521 0.04019
AFIX 43
H39 2 0.410084 0.840198 0.693095 -121.00000 -1.20000
AFIX 0
C40 1 0.244253 0.939178 0.657732 -121.00000 0.18019 0.16196 =
0.18792 0.02325 0.06528 0.06364
AFIX 3
H40A 2 0.200773 0.886448 0.616582 -121.00000 -1.50000
H40B 2 0.267973 0.986198 0.630462 -121.00000 -1.50000
H40C 2 0.204293 0.957848 0.686512 -121.00000 -1.50000
AFIX 0
PART 0
C42 1 0.556497 0.577920 0.928053 10.25000 0.13161 0.13341 =
0.13041 0.02284 0.04948 0.04109
AFIX 43
H42 2 0.540398 0.630699 0.915578 10.25000 -1.20000
AFIX 0
C43 1 0.630640 0.486585 1.028816 10.25000 0.13543 0.13555 =
0.13280 0.02496 0.05188 0.03779
AFIX 3
H43A 2 0.639450 0.490035 1.086566 10.25000 -1.50000
H43B 2 0.691240 0.475455 1.022596 10.25000 -1.50000
H43C 2 0.568870 0.438745 0.994896 10.25000 -1.50000
AFIX 0
C44 1 0.628096 0.647771 1.072315 10.25000 0.13813 0.13383 =
0.12872 0.02203 0.05301 0.04143
AFIX 3
H44A 2 0.703456 0.671481 1.095195 10.25000 -1.50000
H44B 2 0.603946 0.640621 1.117205 10.25000 -1.50000
H44C 2 0.597416 0.688271 1.039774 10.25000 -1.50000
AFIX 0
C45 1 0.988504 0.646461 0.841501 11.00000 0.13643 0.14329 =
0.14084 0.01545 0.03357 0.03339
PART 1
AFIX 43
H45 2 0.955618 0.691533 0.835713 10.50000 -1.20000
AFIX 43
PART 0
PART 2
H45A 2 0.957008 0.585887 0.819056 10.50000 -1.20000
AFIX 0
PART 0
C46 1 1.153479 0.755070 0.928267 11.00000 0.14189 0.15373 =
0.14899 0.01340 0.02899 0.03023
AFIX 137
H46A 2 1.135147 0.790585 0.885408 11.00000 -1.50000
H46B 2 1.228150 0.763866 0.950092 11.00000 -1.50000
H46C 2 1.133239 0.772832 0.972694 11.00000 -1.50000
AFIX 0
C47 1 1.182148 0.621605 0.927189 11.00000 0.14434 0.15912 =
0.15068 0.01071 0.03204 0.03610
AFIX 137
H47A 2 1.157171 0.558604 0.905155 11.00000 -1.50000
H47B 2 1.205218 0.630651 0.987157 11.00000 -1.50000
H47C 2 1.239966 0.649053 0.912294 11.00000 -1.50000
AFIX 0
PART 1
O16 6 0.444417 0.834599 0.684217 121.00000 0.11944 0.12062 =
0.09706 -0.00602 0.04379 0.05872
N3 5 0.391314 0.947328 0.735727 121.00000 0.11582 0.11235 =
0.12177 0.00794 0.05310 0.04477
C36 1 0.294455 0.918328 0.662162 121.00000 0.08754 0.08702 =
0.12573 0.00267 0.05738 0.04622
AFIX 3
H36A 2 0.303455 0.880348 0.621012 121.00000 -1.50000
H36B 2 0.276285 0.968858 0.639332 121.00000 -1.50000
H36C 2 0.239155 0.885278 0.677262 121.00000 -1.50000
AFIX 0
C37 1 0.461996 0.895014 0.738196 121.00000 0.09762 0.09135 =
0.08729 0.00729 0.03377 0.03751
AFIX 43
H37 2 0.525278 0.909055 0.784650 121.00000 -1.20000
AFIX 0
C41 1 0.351598 0.991485 0.787950 121.00000 0.16704 0.13134 =
0.13391 -0.01152 0.04586 0.08058
AFIX 3
H41A 2 0.284078 0.998925 0.780800 121.00000 -1.50000
H41B 2 0.405498 1.046845 0.816080 121.00000 -1.50000
H41C 2 0.364198 0.945675 0.820900 121.00000 -1.50000
AFIX 0
HKLF 4
REM ag24_a.res in P-1
REM R1 = 0.0727 for 10916 Fo > 4sig(Fo) and 0.1009 for all 15940 data
REM 1093 parameters refined using 1065 restraints
END
WGHT 0.1466 16.4061
REM Highest difference peak 2.152, deepest hole -1.673, 1-sigma level 0.227
Q1 1 0.6619 0.7150 0.4951 11.00000 0.05 2.15
Q2 1 0.8390 0.7418 0.7085 11.00000 0.05 2.13
Q3 1 0.8227 0.5251 0.6885 11.00000 0.05 1.70
Q4 1 0.8673 0.7876 0.9394 11.00000 0.05 1.67
Q5 1 0.7592 0.6087 0.8243 11.00000 0.05 1.60
Q6 1 0.6513 0.5802 0.4371 11.00000 0.05 1.47
Q7 1 0.5745 0.6849 0.7768 11.00000 0.05 1.42
Q8 1 0.5529 0.5600 0.8794 11.00000 0.05 1.41
Q9 1 0.9577 0.6000 0.7785 11.00000 0.05 1.40
Q10 1 0.5265 0.4757 0.7420 11.00000 0.05 1.37
Q11 1 0.6642 0.8218 0.6634 11.00000 0.05 1.34
Q12 1 0.2650 0.2023 0.5781 11.00000 0.05 1.32
Q13 1 0.4181 0.7159 0.5979 11.00000 0.05 1.29
Q14 1 0.2991 0.2554 0.6397 11.00000 0.05 1.16
Q15 1 0.5028 0.3769 0.5936 11.00000 0.05 1.14
Q16 1 0.7217 0.5385 0.4769 11.00000 0.05 1.07
Q17 1 0.9005 1.0396 0.5772 11.00000 0.05 1.04
Q18 1 1.1105 0.7154 0.9798 11.00000 0.05 1.03
Q19 1 1.0860 0.5758 0.9589 11.00000 0.05 1.01
Q20 1 0.7753 0.8178 0.8257 11.00000 0.05 1.01
Q21 1 0.6421 0.5032 0.4589 11.00000 0.05 1.01
Q22 1 0.6567 0.4460 0.5442 11.00000 0.05 1.00
Q23 1 0.5907 0.3979 0.6165 11.00000 0.05 0.98
Q24 1 0.2388 0.5967 0.7442 11.00000 0.05 0.98
Q25 1 1.1667 0.7038 0.8722 11.00000 0.05 0.97
Q26 1 1.0879 0.5492 0.9368 11.00000 0.05 0.97
Q27 1 0.5192 0.5211 0.9988 11.00000 0.05 0.96
Q28 1 0.7639 0.8853 0.6220 11.00000 0.05 0.96
Q29 1 0.0487 0.5955 0.2830 11.00000 0.05 0.93
Q30 1 0.9029 0.8874 0.7577 11.00000 0.05 0.90
;
_shelx_res_checksum 54295
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.578
_oxdiff_exptl_absorpt_empirical_full_min 0.593
#######################################################################
#
# 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_ag24-c2f5
_database_code_depnum_ccdc_archive 'CCDC 2182450'
loop_
_audit_author_name
_audit_author_address
'Xi-Ming Luo'
;ZhengZhou university
China
;
_audit_update_record
;
2022-06-28 deposited with the CCDC. 2022-08-29 downloaded from the CCDC.
;
_audit_creation_date 2022-03-08
_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 'C62 H77 Ag24 F50 N5 O25 S9'
_chemical_formula_sum 'C62 H77 Ag24 F50 N5 O25 S9'
_chemical_formula_weight 5119.70
_chemical_melting_point ?
_chemical_oxdiff_usercomment ' '
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 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 14.9116(3)
_cell_length_b 16.3962(2)
_cell_length_c 18.2438(3)
_cell_angle_alpha 97.0910(10)
_cell_angle_beta 112.841(2)
_cell_angle_gamma 104.1620(10)
_cell_volume 3864.89(12)
_cell_formula_units_Z 1
_cell_measurement_reflns_used 11547
_cell_measurement_temperature 200.00(10)
_cell_measurement_theta_max 73.9910
_cell_measurement_theta_min 2.9990
_shelx_estimated_absorpt_T_max 0.306
_shelx_estimated_absorpt_T_min 0.231
_exptl_absorpt_coefficient_mu 25.887
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.16010
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour yellow
_exptl_crystal_colour_primary yellow
_exptl_crystal_density_diffrn 2.200
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 2406
_exptl_crystal_size_max 0.08
_exptl_crystal_size_mid 0.07
_exptl_crystal_size_min 0.06
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0598
_diffrn_reflns_av_unetI/netI 0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max 18
_diffrn_reflns_limit_h_min -18
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -20
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 33822
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 74.584
_diffrn_reflns_theta_min 2.710
_diffrn_ambient_environment N~2~
_diffrn_ambient_temperature 200.00(10)
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):
# Type Start End Width t~exp~ \w \q \k \f Frames
#--------------------------------------------------------------------------
1 \w -89.00 15.00 0.50 0.50 -- 0.00 -38.00 90.00 208
2 \w -23.00 88.00 0.50 0.50 -- 0.00 57.00 60.00 222
3 \w 7.00 121.00 0.50 3.00 -- 95.80 -82.00-150.00 228
4 \w 36.00 123.00 0.50 3.00 -- 95.80 -15.00 60.00 174
5 \w 78.00 105.00 0.50 3.00 -- 95.80 30.00 60.00 54
6 \w 8.00 34.00 0.50 3.00 -- 95.80 -82.00 60.00 52
7 \w 6.00 108.00 0.50 3.00 -- 95.80 -61.00-150.00 204
8 \w 47.00 125.00 0.50 3.00 -- 95.80 -82.00 60.00 156
9 \w 43.00 119.00 0.50 3.00 -- 95.80 -61.00 60.00 152
10 \w 17.00 93.00 0.50 3.00 -- 95.80 -61.00 -30.00 152
11 \w 16.00 117.00 0.50 3.00 -- 95.80 -82.00 -30.00 202
12 \w 127.00 185.00 0.50 3.00 -- 95.80 30.00 60.00 116
13 \w 76.00 184.00 0.50 3.00 -- 95.80 30.00 90.00 216
14 \w 63.00 114.00 0.50 3.00 -- 95.80 -30.00 60.00 102
;
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11 0.0810409000
_diffrn_orient_matrix_UB_12 0.0095156000
_diffrn_orient_matrix_UB_13 -0.0337599000
_diffrn_orient_matrix_UB_21 0.0700380000
_diffrn_orient_matrix_UB_22 -0.0259329000
_diffrn_orient_matrix_UB_23 0.0744047000
_diffrn_orient_matrix_UB_31 -0.0502711000
_diffrn_orient_matrix_UB_32 -0.0960413000
_diffrn_orient_matrix_UB_33 -0.0474693000
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 10588
_reflns_number_total 15003
_reflns_odcompleteness_completeness 98.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 66.97
_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.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection 'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction 'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max 1.899
_refine_diff_density_min -1.589
_refine_diff_density_rms 0.340
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.030
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 1424
_refine_ls_number_reflns 15003
_refine_ls_number_restraints 5120
_refine_ls_R_factor_all 0.1286
_refine_ls_R_factor_gt 0.0995
_refine_ls_restrained_S_all 0.968
_refine_ls_shift/su_max 0.006
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1960P)^2^+35.8638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.3071
_refine_ls_wR_factor_ref 0.3306
_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
O6-C7 = O5-C7
1.2 with sigma of 0.02
C8-C7
1.51 with sigma of 0.01
C8-C9
1.51 with sigma of 0.01
S1-C1AA
1.85 with sigma of 0.02
S5-C50
1.85 with sigma of 0.02
C69-C50 = C92-C50
1.53 with sigma of 0.01
C39-C2AA = C79-C2AA
1.53 with sigma of 0.01
N10-C0AA = N10-C55
1.45 with sigma of 0.02
C7AA-N10
1.4 with sigma of 0.02
C7AA-O0AA
1.2 with sigma of 0.02
C31-O4AA
1.2 with sigma of 0.02
N8-C44 = N8-C53
1.45 with sigma of 0.02
O9-C13 = O10-C13
1.2 with sigma of 0.02
C14-C13
1.5 with sigma of 0.01
C15-C14
1.5 with sigma of 0.02
O3AA-C54
1.2 with sigma of 0.02
C54-N38
1.45 with sigma of 0.02
O4-C4 = O3-C4
1.2 with sigma of 0.02
C4-C5
1.51 with sigma of 0.01
N2-C4AA
1.4 with sigma of 0.02
O23-C4AA
1.2 with sigma of 0.02
O23-Ag7
2.5 with sigma of 0.02
S3-C48
1.85 with sigma of 0.01
C80-C48
1.53 with sigma of 0.01
S3-C48 = S3-C100
1.85 with sigma of 0.02
C77-C48 = C6AA-C100 = C63-C48 = C80-C100
1.53 with sigma of 0.01
C1AA-C5AA = C1AA-C34
1.53 with sigma of 0.01
C8AA-C1AA = C9AA-C1AA
1.53 with sigma of 0.01
O16-C22 = O15-C22
1.2 with sigma of 0.02
C23-C22
1.51 with sigma of 0.01
O18-Ag8_$1
2.3 with sigma of 0.02
O2-C1 = O1-C1
1.2 with sigma of 0.02
C3-F4 = C3-F5 = C3-F3 = C3-C2
1.51 with sigma of 0.01
F2-C2 = F1-C2 = F3-C3 = F4-C3 = F5-C3
1.4 with sigma of 0.01
C35-O43
1.2 with sigma of 0.02
N38-C66
1.45 with sigma of 0.02
N38-C1BA
1.45 with sigma of 0.02
H66C-F3
2 with sigma of 0.02
N2-C3AA = N2-C29
1.45 with sigma of 0.02
N33-C116 = N33-C35 = N33-C56
1.45 with sigma of 0.01
C63-C77
2.4 with sigma of 0.04
C7AA-C55
2.4 with sigma of 0.04
C0AA-C55
2.4 with sigma of 0.04
C0AA-C7AA
2.4 with sigma of 0.04
O10-O9
2.2 with sigma of 0.04
F21-F22
2.2 with sigma of 0.04
N2-O23
2.2 with sigma of 0.04
F4-C2
2.5 with sigma of 0.04
C54-C66
2.4 with sigma of 0.04
C1BA-C66
2.4 with sigma of 0.04
C54-C1BA
2.4 with sigma of 0.04
C116-C35
2.4 with sigma of 0.04
O23-C29
2.4 with sigma of 0.04
C56-C35
2.4 with sigma of 0.04
C116-C56
2.4 with sigma of 0.04
C14-O9 \\sim C14-O10
with sigma of 0.02
C14-F25 \\sim C14-F24 \\sim C14-F23
with sigma of 0.02
F25-F24 \\sim F25-F23 \\sim F24-F23
with sigma of 0.02
O5-C7 \\sim O6-C7 \\sim O8-C10 \\sim O7-C10
with sigma of 0.02
C3-F1 \\sim C3-F2 \\sim F1-F2
with sigma of 0.02
F4-F5 \\sim F4-F3 \\sim F5-F3
with sigma of 0.02
C2-F5 \\sim F3-C2 \\sim C2-F4
with sigma of 0.02
3. Restrained planarity
O0AA, N10, C0AA, C7AA, C55
with sigma of 0.1
O9, O10, C13, C14
with sigma of 0.1
O4AA, N8, C31, C44, C53
with sigma of 0.1
O18, C25, O17, C26
with sigma of 0.1
O3AA, N38, C1BA, C54, C66
with sigma of 0.1
O23, N2, C3AA, C4AA, C29
with sigma of 0.1
O43, C35, N33, C56, C116
with sigma of 0.1
4. Rigid bond restraints
F21, F22, F23, F24, F25, O9, O10, C13, C14, C15
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
S3, C6AA, C48, C63, C77, C80, C100
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
C1AA, C5AA, C8AA, C9AA, C34
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C50 \\sim C69 \\sim C92: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
S2 \\sim C2AA \\sim C39 \\sim C79: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.01
Ag5 \\sim O0AA \\sim N10 \\sim C0AA \\sim C7AA \\sim C55: within 3A with sigma
of 0.01 and sigma for terminal atoms of 0.01
Ag9 \\sim O4AA \\sim N8 \\sim C31 \\sim C44 \\sim C53: within 3A with sigma of
0.01 and sigma for terminal atoms of 0.01
Ag6 \\sim F16 \\sim F17 \\sim F18 \\sim F19 \\sim F20 \\sim O7 \\sim O8 \\sim
C10 \\sim C11 \\sim C12: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.01
Ag2 \\sim F11 \\sim F12 \\sim F13 \\sim F14 \\sim F15 \\sim O5 \\sim C7 \\sim
C8 \\sim C9: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.01
F6 \\sim F7 \\sim F8 \\sim F9 \\sim F10 \\sim O3 \\sim O4 \\sim C4 \\sim C5
\\sim C6: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.01
Ag2 \\sim Ag6 \\sim F11 \\sim F12 \\sim F13 \\sim F14 \\sim F15 \\sim O5 \\sim
O6 \\sim C7 \\sim C8 \\sim C9 \\sim F16 \\sim F17 \\sim F18 \\sim F19 \\sim F20
\\sim O7 \\sim O8 \\sim C10 \\sim C11 \\sim C12: within 3A with sigma of 0.01
and sigma for terminal atoms of 0.01
Ag7 \\sim F26 \\sim F27 \\sim F28 \\sim F29 \\sim F30 \\sim O11 \\sim O12 \\sim
C16 \\sim C17 \\sim C18: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.01
Ag7 \\sim F26 \\sim F27 \\sim F28 \\sim F29 \\sim F30 \\sim O11 \\sim O12 \\sim
C16 \\sim C17 \\sim C18 \\sim F31 \\sim F32 \\sim F33 \\sim F34 \\sim F35 \\sim
O13 \\sim O14 \\sim C19 \\sim C20 \\sim C21: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Ag4 \\sim O4 \\sim F10 \\sim C6 \\sim F8 \\sim F9 \\sim F7 \\sim C5 \\sim F6
\\sim C4 \\sim O3 \\sim Ag2: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.01
F36 \\sim F37 \\sim F38 \\sim F39 \\sim F40 \\sim O16 \\sim C22 \\sim C23 \\sim
C24 \\sim F41 \\sim F42 \\sim F43 \\sim F44 \\sim F45 \\sim O18 \\sim C25 \\sim
C26 \\sim C27 \\sim O15 \\sim O17 \\sim Ag10: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.01
Ag2 \\sim Ag3 \\sim F1 \\sim F3 \\sim F2 \\sim F4 \\sim F5 \\sim O1 \\sim O2
\\sim C1 \\sim C2 \\sim C3: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.01
Ag10 \\sim O3AA \\sim N38 \\sim C1BA \\sim C54 \\sim C66: within 3A with sigma
of 0.01 and sigma for terminal atoms of 0.01
Ag7 \\sim O23 \\sim N2 \\sim C3AA \\sim C4AA \\sim C29: within 3A with sigma of
0.01 and sigma for terminal atoms of 0.01
C116 \\sim N33 \\sim C56 \\sim C35 \\sim O43 \\sim Ag8: within 3A with sigma of
0.01 and sigma for terminal atoms of 0.01
Uanis(Ag19) \\sim Ueq, Uanis(Ag12) \\sim Ueq, Uanis(Ag18) \\sim Ueq,
Uanis(Ag15) \\sim Ueq, Uanis(Ag14) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Ag15) \\sim Ueq, Uanis(Ag14) \\sim Ueq, Uanis(Ag16) \\sim Ueq,
Uanis(Ag12) \\sim Ueq, Uanis(Ag13) \\sim Ueq, Uanis(Ag11) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(Ag16) \\sim Ueq, Uanis(Ag11) \\sim Ueq, Uanis(Ag13) \\sim Ueq,
Uanis(Ag17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0AA) \\sim Ueq, Uanis(N10) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C7AA)
\\sim Ueq, Uanis(O0AA) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C14) \\sim Ueq, Uanis(F21) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(F24)
\\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(F23) \\sim Ueq, Uanis(F22) \\sim Ueq,
Uanis(O9) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F11) \\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F14)
\\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(O6) \\sim Ueq,
Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(F16) \\sim
Ueq, Uanis(F17) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F19) \\sim Ueq,
Uanis(F20) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(O8) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F9)
\\sim Ueq, Uanis(F10) \\sim Ueq, Uanis(F8) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F8)
\\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F10) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C69) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C92) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C2AA) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6AA) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C80) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C5AA) \\sim Ueq, Uanis(C1AA) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8AA) \\sim Ueq, Uanis(C9AA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F26) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F28) \\sim Ueq, Uanis(F29)
\\sim Ueq, Uanis(F30) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O12) \\sim Ueq,
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(F31)
\\sim Ueq, Uanis(F32) \\sim Ueq, Uanis(F33) \\sim Ueq, Uanis(F34) \\sim Ueq,
Uanis(F35) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F36) \\sim Ueq, Uanis(F37) \\sim Ueq, Uanis(F38) \\sim Ueq, Uanis(F39)
\\sim Ueq, Uanis(F40) \\sim Ueq, Uanis(O15) \\sim Ueq, Uanis(O16) \\sim Ueq,
Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(F41)
\\sim Ueq, Uanis(F42) \\sim Ueq, Uanis(F43) \\sim Ueq, Uanis(F44) \\sim Ueq,
Uanis(F45) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O18) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O2) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(F1) \\sim
Ueq, Uanis(F2) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(F4) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C4AA)
\\sim Ueq, Uanis(O23) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
6. Same fragment restrains
{F1, F2, F3, F4, F5, O1, O2, C1, C2, C3} sigma for 1-2: 0.02, 1-3: 0.04
as
{F21, F22, F23, F24, F25, O9, O10, C13, C14, C15}
{F1, F2, F3, F4, F5, O1, O2, C1, C2, C3} sigma for 1-2: 0.02, 1-3: 0.04
as
{F6, F7, F8, F9, F10, O3, O4, C4, C5, C6}
{F1, F2, F3, F4, F5, O1, O2, C1, C2, C3} sigma for 1-2: 0.02, 1-3: 0.04
as
{F11, F12, F13, F14, F15, O5, O6, C7, C8, C9}
{F1, F2, F3, F4, F5, O1, O2, C1, C2, C3} sigma for 1-2: 0.02, 1-3: 0.04
as
{F16, F17, F18, F19, F20, O7, O8, C10, C11, C12}
{F1, F2, F3, F4, F5, O1, O2, C1, C2, C3} sigma for 1-2: 0.02, 1-3: 0.04
as
{F26, F27, F28, F29, F30, O11, O12, C16, C17, C18}
{F1, F2, F3, F4, F5, O1, O2, C1, C2, C3} sigma for 1-2: 0.02, 1-3: 0.04
as
{F31, F32, F33, F34, F35, O13, O14, C19, C20, C21}
{F1, F2, F3, F4, F5, O1, O2, C1, C2, C3} sigma for 1-2: 0.02, 1-3: 0.04
as
{F36, F37, F38, F39, F40, O15, O16, C22, C23, C24}
{F1, F2, F3, F4, F5, O1, O2, C1, C2, C3} sigma for 1-2: 0.02, 1-3: 0.04
as
{F41, F42, F43, F44, F45, O17, O18, C25, C26, C27}
7. Others
Sof(F16)=Sof(F17)=Sof(F18)=Sof(F19)=Sof(F20)=Sof(O7)=Sof(O8)=Sof(C10)=
Sof(C11)=Sof(C12)=1-FVAR(1)
Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(O5)=Sof(O6)=Sof(C7)=Sof(C8)=
Sof(C9)=FVAR(1)
Sof(C6AA)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C80)=Sof(H80A)=Sof(H80B)=
Sof(H80C)=Sof(C100)=Sof(H100)=1-FVAR(2)
Sof(C48)=Sof(H48)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C77)=Sof(H77A)=
Sof(H77B)=Sof(H77C)=FVAR(2)
Sof(H1AB)=Sof(C9AA)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C34)=Sof(H34A)=
Sof(H34B)=Sof(H34C)=1-FVAR(3)
Sof(H1AA)=Sof(C5AA)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C8AA)=Sof(H8AA)=
Sof(H8AB)=Sof(H8AC)=FVAR(3)
Sof(F41)=Sof(F42)=Sof(F43)=Sof(F44)=Sof(F45)=Sof(O17)=Sof(O18)=Sof(C25)=
Sof(C26)=Sof(C27)=1-FVAR(4)
Sof(F36)=Sof(F37)=Sof(F38)=Sof(F39)=Sof(F40)=Sof(O15)=Sof(O16)=Sof(C22)=
Sof(C23)=Sof(C24)=FVAR(4)
Sof(F31)=Sof(F32)=Sof(F33)=Sof(F34)=Sof(F35)=Sof(O13)=Sof(O14)=Sof(C19)=
Sof(C20)=Sof(C21)=1-FVAR(5)
Sof(F26)=Sof(F27)=Sof(F28)=Sof(F29)=Sof(F30)=Sof(O11)=Sof(O12)=Sof(C16)=
Sof(C17)=Sof(C18)=FVAR(5)
Fixed Sof: Ag11(0.35) Ag12(0.35) Ag13(0.35) Ag14(0.15) Ag15(0.2) Ag16(0.1)
Ag17(0.2) Ag18(0.2) Ag19(0.1) F21(0.5) F22(0.5) F23(0.5) F24(0.5) F25(0.5)
O9(0.5) O10(0.5) C13(0.5) C14(0.5) C15(0.5) F1(0.75) F3(0.75) F2(0.75)
F4(0.75) F5(0.75) F6(0.75) F7(0.75) F8(0.75) F9(0.75) F10(0.75) O3(0.75)
O4(0.75) C4(0.75) C5(0.75) C6(0.75) O0AA(0.5) O1(0.75) O2(0.75) O3AA(0.5)
O4AA(0.5) O23(0.5) N2(0.5) N8(0.5) N10(0.5) N38(0.5) C0AA(0.5) H0AA(0.5)
H0AB(0.5) H0AC(0.5) C1(0.75) C1AA(0.5) C1BA(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5)
C2(0.75) C2AA(0.5) H2AA(0.5) C3(0.75) C3AA(0.5) H3AA(0.5) H3AB(0.5) H3AC(0.5)
C4AA(0.5) H4AA(0.5) C7AA(0.5) H7AA(0.5) C29(0.5) H29A(0.5) H29B(0.5) H29C(0.5)
C31(0.5) H31(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C44(0.5) H44A(0.5)
H44B(0.5) H44C(0.5) C50(0.5) H50(0.5) C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5)
C54(0.5) H54(0.5) C55(0.5) H55A(0.5) H55B(0.5) H55C(0.5) C66(0.5) H66A(0.5)
H66B(0.5) H66C(0.5) C69(0.5) H69A(0.5) H69B(0.5) H69C(0.5) C79(0.5) H79A(0.5)
H79B(0.5) H79C(0.5) C92(0.5) H92A(0.5) H92B(0.5) H92C(0.5) N33(0.5) C35(0.5)
H35(0.5) O43(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5) C116(0.5) H11A(0.5)
H11B(0.5) H11C(0.5)
8.a Riding coordinates:
C1BA(H1BA,H1BB,H1BC), C29(H29A,H29B,H29C), C66(H66A,H66B,H66C), C56(H56A,H56B,
H56C), C116(H11A,H11B,H11C)
8.b Ternary CH refined with riding coordinates:
C1AA(H1AA), C1AA(H1AB), C2AA(H2AA), C48(H48), C50(H50), C100(H100)
8.c Aromatic/amide H refined with riding coordinates:
C4AA(H4AA), C7AA(H7AA), C31(H31), C54(H54), C35(H35)
8.d Idealised Me refined as rotating group:
C0AA(H0AA,H0AB,H0AC), C3AA(H3AA,H3AB,H3AC), C5AA(H5AA,H5AB,H5AC), C6AA(H6AA,
H6AB,H6AC), C8AA(H8AA,H8AB,H8AC), C9AA(H9AA,H9AB,H9AC), C34(H34A,H34B,H34C),
C39(H39A,H39B,H39C), C44(H44A,H44B,H44C), C53(H53A,H53B,H53C), C55(H55A,H55B,
H55C), C63(H63A,H63B,H63C), C69(H69A,H69B,H69C), C77(H77A,H77B,H77C), C79(H79A,
H79B,H79C), C80(H80A,H80B,H80C), C92(H92A,H92B,H92C)
;
_atom_sites_solution_hydrogens mixed
_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 0.90664(7) 0.37687(6) 0.37463(5) 0.0581(3) Uani 1 1 d . . . . .
Ag2 Ag 0.76567(10) 0.18629(7) 0.17289(6) 0.0767(4) Uani 1 1 d . U . . .
Ag3 Ag 0.88415(10) 0.19876(7) 0.33648(7) 0.0744(3) Uani 1 1 d . U . . .
Ag4 Ag 0.78283(10) 0.36017(7) 0.20869(6) 0.0729(3) Uani 1 1 d . U . . .
Ag5 Ag 0.70795(9) 0.24929(7) 0.29186(7) 0.0746(3) Uani 1 1 d . U . . .
Ag6 Ag 0.95907(10) 0.30887(8) 0.25232(7) 0.0751(3) Uani 1 1 d . U . . .
Ag7 Ag 0.82838(11) 0.25432(10) 0.47393(9) 0.0901(4) Uani 1 1 d D U . . .
Ag8 Ag 0.70667(11) 0.43644(10) 0.32299(10) 0.0903(4) Uani 1 1 d D U . . .
Ag9 Ag 0.98909(12) 0.50236(10) 0.27254(10) 0.0933(4) Uani 1 1 d . U . . .
Ag10 Ag 1.11054(11) 0.32029(11) 0.42552(9) 0.0953(4) Uani 1 1 d . U . . .
Ag11 Ag 1.0661(10) 0.4019(4) 0.5796(4) 0.0916(17) Uani 0.35 1 d . U . A 1
Ag12 Ag 0.8543(5) 0.4643(5) 0.5232(4) 0.089(2) Uani 0.35 1 d . U . A 1
Ag13 Ag 1.0527(11) 0.3703(8) 0.6018(7) 0.128(3) Uani 0.35 1 d . U . A 2
Ag14 Ag 0.8461(6) 0.5466(5) 0.4650(5) 0.0746(19) Uani 0.15 1 d . U . A 3
Ag15 Ag 0.8352(9) 0.4307(6) 0.5586(6) 0.093(3) Uani 0.2 1 d . U . A 2
Ag16 Ag 0.9319(11) 0.4067(8) 0.5807(7) 0.080(3) Uani 0.1 1 d . U . A 3
Ag17 Ag 1.1008(10) 0.3806(12) 0.5964(8) 0.087(3) Uani 0.2 1 d . U . A 4
Ag18 Ag 0.8195(10) 0.4589(8) 0.5322(6) 0.069(2) Uani 0.2 1 d . U . A 4
Ag19 Ag 0.7967(13) 0.4916(12) 0.5099(11) 0.087(4) Uani 0.1 1 d . U . A 5
S1 S 1.0028(3) 0.2494(2) 0.4914(2) 0.0691(9) Uani 1 1 d D . . . .
S2 S 0.8266(3) 0.5213(2) 0.2722(2) 0.0710(9) Uani 1 1 d . U . . .
S3 S 1.1214(3) 0.4345(3) 0.3450(2) 0.0719(9) Uani 1 1 d D U . . .
S4 S 1.000000 0.500000 0.500000 0.0846(16) Uani 1 2 d S T P A .
S5 S 0.7083(3) 0.3390(3) 0.4201(2) 0.0754(10) Uani 1 1 d D . . . .
F21 F 0.368(3) 0.204(2) 0.053(2) 0.196(12) Uani 0.5 1 d D U . A 1
F22 F 0.323(3) 0.236(3) 0.154(2) 0.201(12) Uani 0.5 1 d D U . A 1
F23 F 0.341(3) 0.391(2) 0.145(2) 0.203(13) Uani 0.5 1 d D U . A 1
F24 F 0.406(3) 0.378(2) 0.048(2) 0.194(12) Uani 0.5 1 d D U . A 1
F25 F 0.2450(19) 0.287(2) 0.0206(18) 0.189(10) Uani 0.5 1 d D U . A 1
O9 O 0.531(3) 0.3748(19) 0.223(2) 0.149(11) Uani 0.5 1 d D U . A 1
O10 O 0.544(2) 0.247(2) 0.191(3) 0.169(12) Uani 0.5 1 d D U . A 1
C13 C 0.5008(19) 0.3013(18) 0.1841(17) 0.164(10) Uani 0.5 1 d D U . A 1
C14 C 0.3906(19) 0.2694(17) 0.1210(17) 0.165(9) Uani 0.5 1 d D U . A 1
C15 C 0.344(2) 0.3317(17) 0.0807(16) 0.167(9) Uani 0.5 1 d D U . A 1
F1 F 0.6976(13) -0.1293(13) 0.1294(11) 0.161(4) Uani 0.75 1 d D U . . .
F3 F 0.9649(11) -0.0496(12) 0.2549(10) 0.162(4) Uani 0.75 1 d D U . B .
F2 F 0.7883(15) -0.1190(13) 0.2617(11) 0.158(4) Uani 0.75 1 d D U . . .
F4 F 0.8536(16) -0.1798(10) 0.1575(13) 0.166(4) Uani 0.75 1 d D U . B .
F5 F 0.8724(16) -0.0495(12) 0.1166(10) 0.164(4) Uani 0.75 1 d D U . B .
F6 F 0.6323(16) 0.2408(14) -0.1063(13) 0.159(4) Uani 0.75 1 d D U . . .
F7 F 0.4993(16) 0.1631(12) -0.0947(13) 0.160(4) Uani 0.75 1 d D U . . .
F8 F 0.4647(16) 0.3030(15) -0.0374(13) 0.166(4) Uani 0.75 1 d D U . B .
F9 F 0.4592(17) 0.2831(14) -0.1677(11) 0.168(4) Uani 0.75 1 d D U . B .
F10 F 0.5976(16) 0.3880(12) -0.0663(13) 0.160(4) Uani 0.75 1 d D U . B .
O3 O 0.6261(17) 0.1871(12) 0.0540(12) 0.124(3) Uani 0.75 1 d D U . B .
O4 O 0.6938(18) 0.3298(12) 0.0711(13) 0.133(3) Uani 0.75 1 d D U . B .
C4 C 0.641(2) 0.2554(13) 0.0339(11) 0.145(4) Uani 0.75 1 d D U . . .
C5 C 0.5791(16) 0.2436(13) -0.0571(11) 0.150(4) Uani 0.75 1 d D U . B .
C6 C 0.5265(16) 0.3073(13) -0.0825(13) 0.154(4) Uani 0.75 1 d D U . . .
F11 F 0.8643(16) 0.1235(16) -0.0551(13) 0.123(3) Uani 0.508(10) 1 d D U . B 1
F12 F 0.986(2) 0.2561(14) -0.0079(16) 0.122(3) Uani 0.508(10) 1 d D U . B 1
F13 F 0.960(2) 0.0551(13) 0.0354(17) 0.124(3) Uani 0.508(10) 1 d D U . B 1
F14 F 1.056(2) 0.1247(16) -0.0283(14) 0.125(3) Uani 0.508(10) 1 d D U . B 1
F15 F 1.1065(17) 0.1849(17) 0.1051(13) 0.124(3) Uani 0.508(10) 1 d D U . B 1
O5 O 0.8263(19) 0.171(2) 0.0673(18) 0.114(3) Uani 0.508(10) 1 d D U . B 1
O6 O 0.973(2) 0.2706(18) 0.1343(16) 0.112(3) Uani 0.508(10) 1 d D U . B 1
C7 C 0.916(2) 0.2031(19) 0.0857(16) 0.118(3) Uani 0.508(10) 1 d D U . B 1
C8 C 0.9441(16) 0.1838(14) 0.0157(13) 0.120(3) Uani 0.508(10) 1 d D U . B 1
C9 C 1.0221(16) 0.1371(14) 0.0326(14) 0.122(3) Uani 0.508(10) 1 d D U . B 1
F16 F 0.893(2) 0.0500(14) -0.0071(16) 0.122(3) Uani 0.492(10) 1 d D U . B 2
F17 F 1.0584(17) 0.1237(18) 0.0810(15) 0.123(3) Uani 0.492(10) 1 d D U . B 2
F18 F 0.8669(16) 0.1844(18) -0.0593(15) 0.124(3) Uani 0.492(10) 1 d D U . B 2
F19 F 1.0490(19) 0.2587(14) 0.0215(16) 0.123(3) Uani 0.492(10) 1 d D U . B 2
F20 F 0.994(2) 0.1284(16) -0.0725(16) 0.125(3) Uani 0.492(10) 1 d D U . B 2
O7 O 0.844(2) 0.141(2) 0.0922(19) 0.113(3) Uani 0.492(10) 1 d D U . B 2
O8 O 0.992(2) 0.2375(19) 0.1520(17) 0.115(3) Uani 0.492(10) 1 d D U . B 2
C10 C 0.924(2) 0.1819(19) 0.0951(18) 0.119(3) Uani 0.492(10) 1 d D U . B 2
C11 C 0.9602(17) 0.1323(14) 0.0426(13) 0.120(3) Uani 0.492(10) 1 d D U . B 2
C12 C 0.9697(17) 0.1785(14) -0.0210(14) 0.123(3) Uani 0.492(10) 1 d D U . B 2
F26 F 0.901(2) 0.2935(17) 0.7976(15) 0.153(3) Uani 0.545(10) 1 d D U . A 1
F27 F 0.900(2) 0.1646(17) 0.7370(19) 0.152(3) Uani 0.545(10) 1 d D U . A 1
F28 F 0.693(2) 0.2457(18) 0.6911(19) 0.151(3) Uani 0.545(10) 1 d D U . A 1
F29 F 0.758(2) 0.178(2) 0.7965(15) 0.154(3) Uani 0.545(10) 1 d D U . A 1
F30 F 0.710(2) 0.1078(15) 0.6636(17) 0.154(3) Uani 0.545(10) 1 d D U . A 1
O11 O 0.801(3) 0.212(2) 0.5821(16) 0.145(3) Uani 0.545(10) 1 d D U . A 1
O12 O 0.891(3) 0.3387(18) 0.661(2) 0.149(4) Uani 0.545(10) 1 d D U . A 1
C16 C 0.853(3) 0.2622(18) 0.6480(15) 0.150(3) Uani 0.545(10) 1 d D U . A 1
C17 C 0.8534(18) 0.2305(16) 0.7222(15) 0.150(3) Uani 0.545(10) 1 d D U . A 1
C18 C 0.7517(18) 0.1885(16) 0.7190(15) 0.151(3) Uani 0.545(10) 1 d D U . A 1
F31 F 0.824(3) 0.1449(18) 0.6509(19) 0.153(3) Uani 0.455(10) 1 d D U . A 2
F32 F 0.908(2) 0.214(2) 0.7853(17) 0.153(3) Uani 0.455(10) 1 d D U . A 2
F33 F 0.744(3) 0.2725(18) 0.762(2) 0.152(3) Uani 0.455(10) 1 d D U . A 2
F34 F 0.732(3) 0.1241(19) 0.747(2) 0.152(3) Uani 0.455(10) 1 d D U . A 2
F35 F 0.662(2) 0.176(2) 0.6325(16) 0.154(3) Uani 0.455(10) 1 d D U . A 2
O13 O 0.868(4) 0.299(2) 0.620(2) 0.142(3) Uani 0.455(10) 1 d D U . A 2
O14 O 0.918(3) 0.368(2) 0.746(2) 0.148(4) Uani 0.455(10) 1 d D U . A 2
C19 C 0.872(4) 0.3062(17) 0.688(2) 0.149(3) Uani 0.455(10) 1 d D U . A 2
C20 C 0.840(2) 0.2203(16) 0.7080(17) 0.151(3) Uani 0.455(10) 1 d D U . A 2
C21 C 0.740(2) 0.1955(17) 0.7116(16) 0.151(3) Uani 0.455(10) 1 d D U . A 2
F36 F 1.4814(16) 0.4563(13) 0.6925(12) 0.149(3) Uani 0.708(10) 1 d D U . A 1
F37 F 1.4979(16) 0.4131(15) 0.5776(13) 0.144(3) Uani 0.708(10) 1 d D U . A 1
F38 F 1.3952(16) 0.2967(15) 0.6922(14) 0.148(3) Uani 0.708(10) 1 d D U . A 1
F39 F 1.5615(14) 0.3392(15) 0.7102(13) 0.150(3) Uani 0.708(10) 1 d D U . A 1
F40 F 1.4394(17) 0.2557(13) 0.5819(13) 0.147(3) Uani 0.708(10) 1 d D U . A 1
O15 O 1.2823(18) 0.3252(16) 0.5016(14) 0.135(3) Uani 0.708(10) 1 d D U . A 1
O16 O 1.291(2) 0.4312(18) 0.5902(16) 0.142(3) Uani 0.708(10) 1 d D U . A 1
C22 C 1.3224(16) 0.377(2) 0.5673(16) 0.143(3) Uani 0.708(10) 1 d D U . A 1
C23 C 1.4350(15) 0.3912(14) 0.6176(12) 0.144(3) Uani 0.708(10) 1 d D U . A 1
C24 C 1.4597(17) 0.3176(14) 0.6508(13) 0.146(3) Uani 0.708(10) 1 d D U . A 1
F41 F 1.512(3) 0.440(3) 0.624(3) 0.145(3) Uani 0.292(10) 1 d D U . A 2
F42 F 1.507(3) 0.401(3) 0.737(2) 0.147(3) Uani 0.292(10) 1 d D U . A 2
F43 F 1.368(3) 0.252(3) 0.648(3) 0.146(3) Uani 0.292(10) 1 d D U . A 2
F44 F 1.530(3) 0.287(3) 0.651(3) 0.145(3) Uani 0.292(10) 1 d D U . A 2
F45 F 1.393(4) 0.295(3) 0.535(2) 0.145(3) Uani 0.292(10) 1 d D U . A 2
O17 O 1.294(4) 0.403(5) 0.561(3) 0.141(3) Uani 0.292(10) 1 d D U . A 2
O18 O 1.329(4) 0.436(2) 0.690(3) 0.145(4) Uani 0.292(10) 1 d D U . A 2
C25 C 1.346(3) 0.413(2) 0.633(3) 0.144(3) Uani 0.292(10) 1 d D U . A 2
C26 C 1.446(2) 0.394(2) 0.654(2) 0.145(3) Uani 0.292(10) 1 d D U . A 2
C27 C 1.435(3) 0.303(2) 0.619(2) 0.145(3) Uani 0.292(10) 1 d D U . A 2
O0AA O 0.562(2) 0.1337(17) 0.2398(16) 0.101(4) Uani 0.5 1 d D U . A .
O1 O 0.8480(18) 0.0583(13) 0.2903(12) 0.131(3) Uani 0.75 1 d D U . B .
O2 O 0.7226(17) 0.0408(13) 0.1723(13) 0.127(4) Uani 0.75 1 d D U . B .
O3AA O 1.070(2) 0.198(2) 0.313(2) 0.121(5) Uani 0.5 1 d D U . A .
O4AA O 0.955(2) 0.505(2) 0.1305(19) 0.110(5) Uani 0.5 1 d D U . . .
O23 O 0.718(2) 0.1021(12) 0.440(2) 0.120(5) Uani 0.5 1 d D U . A .
N2 N 0.607(2) -0.0191(18) 0.3690(19) 0.124(5) Uani 0.5 1 d D U . A .
N8 N 0.881(2) 0.461(2) 0.003(2) 0.111(5) Uani 0.5 1 d D U . . .
N10 N 0.417(2) 0.0450(16) 0.1316(16) 0.110(5) Uani 0.5 1 d D U . A .
N38 N 1.138(2) 0.099(2) 0.2888(18) 0.131(6) Uani 0.5 1 d D U . A .
C0AA C 0.354(3) 0.043(3) 0.174(2) 0.112(5) Uani 0.5 1 d D U . . .
H0AA H 0.330166 0.091944 0.171758 0.168 Uiso 0.5 1 calc GR . . . .
H0AB H 0.393451 0.043746 0.230677 0.168 Uiso 0.5 1 calc GR . . . .
H0AC H 0.296183 -0.009669 0.149398 0.168 Uiso 0.5 1 calc GR . . . .
C1 C 0.788(2) 0.0192(14) 0.2210(14) 0.148(4) Uani 0.75 1 d D U . . .
C1AA C 1.0370(17) 0.1564(15) 0.5277(17) 0.075(6) Uani 0.5 1 d D U . A .
H1AA H 1.011767 0.107172 0.480579 0.089 Uiso 0.66(4) 1 calc R . . C 1
H1AB H 1.080601 0.183190 0.586171 0.089 Uiso 0.34(4) 1 calc R . . C 2
C1BA C 1.237(3) 0.145(3) 0.351(3) 0.132(6) Uani 0.5 1 d D U . . .
H1BA H 1.297410 0.163671 0.342701 0.198 Uiso 0.5 1 d R . . . .
H1BB H 1.243780 0.104321 0.384801 0.198 Uiso 0.5 1 d R . . . .
H1BC H 1.226670 0.194111 0.377311 0.198 Uiso 0.5 1 d R . . . .
C2 C 0.7829(12) -0.0748(11) 0.1999(10) 0.150(4) Uani 0.75 1 d D U . B .
C2AA C 0.768(2) 0.5773(19) 0.1936(19) 0.080(5) Uani 0.5 1 d D U . . .
H2AA H 0.753776 0.616307 0.229771 0.096 Uiso 0.5 1 calc R . . . .
C3 C 0.8684(12) -0.0886(9) 0.1822(9) 0.157(4) Uani 0.75 1 d D U . . .
C3AA C 0.556(4) -0.081(3) 0.291(2) 0.126(6) Uani 0.5 1 d D U . . .
H3AA H 0.510894 -0.131475 0.293546 0.190 Uiso 0.5 1 calc GR . . . .
H3AB H 0.606657 -0.096082 0.276465 0.190 Uiso 0.5 1 calc GR . . . .
H3AC H 0.517837 -0.055112 0.249942 0.190 Uiso 0.5 1 calc GR . . . .
C4AA C 0.680(3) 0.056(2) 0.372(2) 0.124(6) Uani 0.5 1 d D U . . .
H4AA H 0.696256 0.068093 0.329025 0.149 Uiso 0.5 1 calc R . . A .
C5AA C 0.992(3) 0.130(3) 0.587(3) 0.119(11) Uani 0.66(4) 1 d D U . A 1
H5AA H 1.020419 0.176794 0.634464 0.179 Uiso 0.66(4) 1 calc GR . . C 1
H5AB H 1.008344 0.079733 0.602215 0.179 Uiso 0.66(4) 1 calc GR . . C 1
H5AC H 0.918703 0.116622 0.559958 0.179 Uiso 0.66(4) 1 calc GR . . C 1
C6AA C 1.231(4) 0.517(3) 0.270(4) 0.098(13) Uani 0.40(4) 1 d D U . D 2
H6AA H 1.194685 0.552021 0.285196 0.147 Uiso 0.40(4) 1 calc GR . . D 2
H6AB H 1.215356 0.511227 0.213369 0.147 Uiso 0.40(4) 1 calc GR . . D 2
H6AC H 1.303570 0.544424 0.302925 0.147 Uiso 0.40(4) 1 calc GR . . D 2
C7AA C 0.519(2) 0.0933(19) 0.1695(18) 0.108(5) Uani 0.5 1 d D U . . .
H7AA H 0.556435 0.094942 0.138980 0.129 Uiso 0.5 1 calc R . . A .
C8AA C 1.1538(18) 0.182(3) 0.574(3) 0.129(12) Uani 0.66(4) 1 d D U . A 1
H8AA H 1.184551 0.205035 0.540147 0.193 Uiso 0.66(4) 1 calc GR . . C 1
H8AB H 1.172701 0.131530 0.586378 0.193 Uiso 0.66(4) 1 calc GR . . C 1
H8AC H 1.177619 0.224804 0.623729 0.193 Uiso 0.66(4) 1 calc GR . . C 1
C9AA C 0.945(3) 0.093(3) 0.531(5) 0.094(14) Uani 0.34(4) 1 d D U . A 2
H9AA H 0.916484 0.124667 0.558792 0.141 Uiso 0.34(4) 1 calc GR . . C 2
H9AB H 0.967617 0.051589 0.560107 0.141 Uiso 0.34(4) 1 calc GR . . C 2
H9AC H 0.894379 0.063717 0.476236 0.141 Uiso 0.34(4) 1 calc GR . . C 2
C29 C 0.590(3) -0.022(3) 0.442(3) 0.126(6) Uani 0.5 1 d D U . . .
H29A H 0.543589 -0.078586 0.432857 0.189 Uiso 0.5 1 d R . . A .
H29B H 0.560149 0.021254 0.452577 0.189 Uiso 0.5 1 d R . . . .
H29C H 0.653899 -0.012956 0.487967 0.189 Uiso 0.5 1 d R . . . .
C31 C 0.916(3) 0.440(3) 0.077(3) 0.115(6) Uani 0.5 1 d D U . . .
H31 H 0.910417 0.383925 0.084252 0.138 Uiso 0.5 1 calc R . . . .
C34 C 1.115(4) 0.135(4) 0.500(4) 0.108(17) Uani 0.34(4) 1 d D U . A 2
H34A H 1.081726 0.109451 0.442341 0.163 Uiso 0.34(4) 1 calc GR . . C 2
H34B H 1.141863 0.094677 0.528893 0.163 Uiso 0.34(4) 1 calc GR . . C 2
H34C H 1.169780 0.187073 0.512506 0.163 Uiso 0.34(4) 1 calc GR . . C 2
C39 C 0.851(2) 0.648(2) 0.188(2) 0.094(7) Uani 0.5 1 d D U . . .
H39A H 0.820254 0.683164 0.154123 0.141 Uiso 0.5 1 calc GR . . . .
H39B H 0.888787 0.622575 0.165392 0.141 Uiso 0.5 1 calc GR . . . .
H39C H 0.897385 0.684325 0.242329 0.141 Uiso 0.5 1 calc GR . . . .
C44 C 0.892(4) 0.550(2) -0.003(3) 0.117(6) Uani 0.5 1 d D U . . .
H44A H 0.921146 0.587753 0.050924 0.176 Uiso 0.5 1 calc GR . . . .
H44B H 0.825688 0.554984 -0.034998 0.176 Uiso 0.5 1 calc GR . . . .
H44C H 0.936135 0.567189 -0.028989 0.176 Uiso 0.5 1 calc GR . . . .
C48 C 1.2314(15) 0.4518(19) 0.3183(17) 0.090(8) Uani 0.60(4) 1 d D U . D 1
H48 H 1.292323 0.498303 0.359517 0.109 Uiso 0.60(4) 1 calc R . . D 1
C50 C 0.5821(18) 0.295(2) 0.421(2) 0.093(7) Uani 0.5 1 d D U . A .
H50 H 0.538239 0.248145 0.371402 0.111 Uiso 0.5 1 calc R . . . .
C53 C 0.836(3) 0.398(3) -0.075(2) 0.116(6) Uani 0.5 1 d D U . . .
H53A H 0.768481 0.363196 -0.086197 0.174 Uiso 0.5 1 calc GR . . . .
H53B H 0.878294 0.361638 -0.073116 0.174 Uiso 0.5 1 calc GR . . . .
H53C H 0.832780 0.428033 -0.117647 0.174 Uiso 0.5 1 calc GR . . . .
C54 C 1.053(3) 0.130(2) 0.272(2) 0.132(6) Uani 0.5 1 d D U . . .
H54 H 0.987717 0.098005 0.231130 0.158 Uiso 0.5 1 calc R . . A .
C55 C 0.367(3) -0.004(2) 0.0486(18) 0.113(6) Uani 0.5 1 d D U . . .
H55A H 0.321351 0.023105 0.015653 0.170 Uiso 0.5 1 calc GR . . A .
H55B H 0.328758 -0.061773 0.045358 0.170 Uiso 0.5 1 calc GR . . . .
H55C H 0.417661 -0.006510 0.028883 0.170 Uiso 0.5 1 calc GR . . . .
C63 C 1.255(4) 0.368(2) 0.301(3) 0.135(13) Uani 0.60(4) 1 d D U . D 1
H63A H 1.226264 0.326321 0.325399 0.203 Uiso 0.60(4) 1 calc GR . . D 1
H63B H 1.327971 0.379327 0.323586 0.203 Uiso 0.60(4) 1 calc GR . . D 1
H63C H 1.225338 0.344145 0.242682 0.203 Uiso 0.60(4) 1 calc GR . . D 1
C66 C 1.113(2) 0.017(2) 0.236(3) 0.136(7) Uani 0.5 1 d D U . . .
H66A H 1.177152 0.029900 0.232012 0.204 Uiso 0.5 1 d R . . A .
H66B H 1.057862 0.006570 0.183042 0.204 Uiso 0.5 1 d R . . . .
H66C H 1.103462 -0.034230 0.256862 0.204 Uiso 0.5 1 d DR . . . .
C69 C 0.534(3) 0.367(2) 0.418(3) 0.093(7) Uani 0.5 1 d D U . . .
H69A H 0.579689 0.416129 0.462356 0.139 Uiso 0.5 1 calc GR . . A .
H69B H 0.470079 0.346676 0.421432 0.139 Uiso 0.5 1 calc GR . . . .
H69C H 0.521324 0.383057 0.366611 0.139 Uiso 0.5 1 calc GR . . . .
C77 C 1.194(3) 0.472(3) 0.234(2) 0.119(11) Uani 0.60(4) 1 d D U . D 1
H77A H 1.230053 0.452250 0.205145 0.179 Uiso 0.60(4) 1 calc GR . . D 1
H77B H 1.207233 0.532968 0.240241 0.179 Uiso 0.60(4) 1 calc GR . . D 1
H77C H 1.121766 0.442008 0.203174 0.179 Uiso 0.60(4) 1 calc GR . . D 1
C79 C 0.656(2) 0.527(2) 0.138(2) 0.096(7) Uani 0.5 1 d D U . . .
H79A H 0.646315 0.466095 0.128355 0.144 Uiso 0.5 1 calc GR . . . .
H79B H 0.635596 0.543781 0.087093 0.144 Uiso 0.5 1 calc GR . . . .
H79C H 0.614198 0.539885 0.164416 0.144 Uiso 0.5 1 calc GR . . . .
C80 C 1.292(4) 0.409(4) 0.346(3) 0.099(13) Uani 0.40(4) 1 d D U . D 2
H80A H 1.351733 0.438277 0.339420 0.149 Uiso 0.40(4) 1 calc GR . . D 2
H80B H 1.280942 0.347528 0.334303 0.149 Uiso 0.40(4) 1 calc GR . . D 2
H80C H 1.302087 0.429102 0.400843 0.149 Uiso 0.40(4) 1 calc GR . . D 2
C92 C 0.595(3) 0.255(3) 0.495(2) 0.096(7) Uani 0.5 1 d D U . . .
H92A H 0.528426 0.220002 0.487684 0.143 Uiso 0.5 1 calc GR . . A .
H92B H 0.624600 0.300745 0.544126 0.143 Uiso 0.5 1 calc GR . . . .
H92C H 0.638276 0.219890 0.499465 0.143 Uiso 0.5 1 calc GR . . . .
C100 C 1.198(3) 0.427(3) 0.286(3) 0.093(10) Uani 0.40(4) 1 d D U . D 2
H100 H 1.159861 0.381697 0.234745 0.111 Uiso 0.40(4) 1 calc R . . D 2
N33 N 0.406(3) 0.318(2) 0.111(2) 0.149(7) Uani 0.5 1 d D U . A 2
C35 C 0.509(3) 0.324(3) 0.167(3) 0.149(8) Uani 0.5 1 d D U . A 2
H35 H 0.538415 0.280550 0.174825 0.179 Uiso 0.5 1 calc R . . A 2
O43 O 0.546(3) 0.399(2) 0.200(2) 0.138(6) Uani 0.5 1 d D U . A 2
C56 C 0.336(4) 0.233(2) 0.065(3) 0.153(8) Uani 0.5 1 d D U . A 2
H56A H 0.356047 0.208148 0.025252 0.229 Uiso 0.5 1 d R . . A 2
H56B H 0.268127 0.236178 0.036712 0.229 Uiso 0.5 1 d R . . A 2
H56C H 0.336227 0.196458 0.102232 0.229 Uiso 0.5 1 d R . . A 2
C116 C 0.364(4) 0.388(3) 0.100(4) 0.150(8) Uani 0.5 1 d D U . A 2
H11A H 0.392399 0.440186 0.142568 0.224 Uiso 0.5 1 d R . . A 2
H11B H 0.290939 0.372646 0.073538 0.224 Uiso 0.5 1 d R . . A 2
H11C H 0.390759 0.397816 0.059988 0.224 Uiso 0.5 1 d R . . A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0627(5) 0.0508(5) 0.0461(5) 0.0008(4) 0.0148(4) 0.0136(4)
Ag2 0.0919(8) 0.0599(6) 0.0540(5) -0.0037(4) 0.0134(5) 0.0227(6)
Ag3 0.0895(8) 0.0584(6) 0.0559(6) 0.0013(4) 0.0165(5) 0.0223(5)
Ag4 0.0895(7) 0.0594(6) 0.0515(5) 0.0030(4) 0.0144(5) 0.0255(5)
Ag5 0.0720(7) 0.0619(6) 0.0649(6) -0.0019(5) 0.0169(5) 0.0095(5)
Ag6 0.0869(7) 0.0693(7) 0.0569(6) -0.0011(5) 0.0240(5) 0.0249(6)
Ag7 0.0952(9) 0.1006(10) 0.0902(9) 0.0400(7) 0.0480(7) 0.0368(7)
Ag8 0.0871(8) 0.0921(9) 0.1033(10) 0.0302(7) 0.0428(7) 0.0427(7)
Ag9 0.0948(9) 0.0894(9) 0.1083(10) 0.0468(8) 0.0468(8) 0.0354(7)
Ag10 0.0842(8) 0.1202(11) 0.0981(9) 0.0529(8) 0.0388(7) 0.0489(8)
Ag11 0.112(4) 0.067(3) 0.068(3) 0.001(2) 0.023(3) 0.018(3)
Ag12 0.074(3) 0.101(4) 0.072(3) -0.009(3) 0.033(2) 0.010(3)
Ag13 0.158(7) 0.088(5) 0.088(5) -0.022(4) 0.019(4) 0.033(5)
Ag14 0.074(4) 0.062(4) 0.065(4) -0.002(3) 0.008(3) 0.028(3)
Ag15 0.103(6) 0.067(5) 0.075(5) -0.007(4) 0.028(4) -0.001(4)
Ag16 0.105(7) 0.071(6) 0.056(5) 0.007(4) 0.042(5) 0.006(5)
Ag17 0.110(7) 0.068(5) 0.055(4) -0.002(3) 0.014(4) 0.029(5)
Ag18 0.084(6) 0.061(5) 0.051(4) 0.007(3) 0.023(4) 0.021(4)
Ag19 0.087(8) 0.069(7) 0.076(7) -0.011(6) 0.013(6) 0.029(6)
S1 0.082(2) 0.061(2) 0.0580(18) 0.0158(15) 0.0211(16) 0.0283(18)
S2 0.090(2) 0.0574(19) 0.0572(18) 0.0126(15) 0.0205(17) 0.0305(18)
S3 0.069(2) 0.079(2) 0.065(2) 0.0142(17) 0.0278(16) 0.0224(18)
S4 0.093(4) 0.071(3) 0.059(3) -0.011(2) 0.017(3) 0.014(3)
S5 0.0601(19) 0.086(3) 0.069(2) 0.0078(18) 0.0252(16) 0.0155(18)
F21 0.18(2) 0.194(18) 0.188(16) 0.012(13) 0.047(12) 0.091(15)
F22 0.172(16) 0.22(2) 0.205(19) 0.060(14) 0.077(15) 0.051(14)
F23 0.18(2) 0.22(2) 0.220(19) 0.011(13) 0.089(15) 0.091(16)
F24 0.186(18) 0.22(2) 0.174(19) 0.064(14) 0.070(15) 0.065(13)
F25 0.160(13) 0.22(2) 0.184(17) 0.043(13) 0.058(10) 0.080(12)
O9 0.153(14) 0.149(12) 0.145(14) 0.045(9) 0.068(9) 0.042(9)
O10 0.163(13) 0.173(14) 0.172(16) 0.034(10) 0.067(9) 0.066(11)
C13 0.166(11) 0.160(13) 0.166(13) 0.037(9) 0.068(8) 0.058(9)
C14 0.163(11) 0.162(12) 0.163(12) 0.034(7) 0.063(7) 0.058(8)
C15 0.163(12) 0.164(12) 0.172(13) 0.031(8) 0.066(7) 0.062(9)
F1 0.166(5) 0.134(5) 0.154(5) 0.024(5) 0.048(5) 0.042(5)
F3 0.166(5) 0.139(5) 0.154(5) 0.024(5) 0.050(5) 0.045(5)
F2 0.165(5) 0.133(5) 0.152(5) 0.027(5) 0.050(5) 0.044(5)
F4 0.170(6) 0.140(5) 0.159(5) 0.021(5) 0.051(5) 0.045(5)
F5 0.169(5) 0.142(5) 0.157(5) 0.024(5) 0.053(5) 0.045(5)
F6 0.163(5) 0.151(5) 0.133(5) 0.033(5) 0.039(5) 0.041(5)
F7 0.160(5) 0.148(5) 0.134(5) 0.032(5) 0.032(4) 0.040(5)
F8 0.164(5) 0.154(5) 0.140(5) 0.033(5) 0.031(5) 0.042(5)
F9 0.167(6) 0.155(5) 0.139(5) 0.035(5) 0.030(5) 0.042(5)
F10 0.162(5) 0.148(5) 0.134(5) 0.036(5) 0.031(5) 0.042(5)
O3 0.132(5) 0.119(5) 0.105(5) 0.025(4) 0.033(4) 0.044(4)
O4 0.141(5) 0.125(5) 0.112(5) 0.030(4) 0.033(4) 0.043(4)
C4 0.149(5) 0.139(5) 0.125(5) 0.032(4) 0.039(4) 0.043(4)
C5 0.153(5) 0.143(5) 0.130(5) 0.033(4) 0.038(4) 0.043(4)
C6 0.156(5) 0.146(5) 0.132(5) 0.034(4) 0.038(4) 0.043(4)
F11 0.125(4) 0.119(4) 0.111(4) 0.010(3) 0.044(3) 0.036(3)
F12 0.124(4) 0.119(4) 0.111(4) 0.012(3) 0.044(3) 0.037(3)
F13 0.125(4) 0.119(4) 0.113(4) 0.010(4) 0.043(3) 0.038(4)
F14 0.125(4) 0.123(4) 0.114(4) 0.009(4) 0.044(4) 0.038(4)
F15 0.123(4) 0.120(4) 0.114(4) 0.010(3) 0.044(3) 0.037(3)
O5 0.119(4) 0.111(4) 0.103(4) 0.010(3) 0.043(3) 0.036(3)
O6 0.116(4) 0.111(4) 0.102(4) 0.011(3) 0.045(3) 0.037(3)
C7 0.121(4) 0.116(4) 0.109(4) 0.011(3) 0.046(3) 0.039(3)
C8 0.122(4) 0.117(4) 0.110(3) 0.012(3) 0.045(3) 0.038(3)
C9 0.123(4) 0.120(4) 0.112(4) 0.012(3) 0.045(3) 0.038(3)
F16 0.123(4) 0.119(4) 0.112(4) 0.010(3) 0.043(3) 0.038(3)
F17 0.124(4) 0.119(4) 0.113(4) 0.010(3) 0.043(3) 0.039(3)
F18 0.125(4) 0.119(4) 0.112(4) 0.012(4) 0.043(4) 0.037(4)
F19 0.124(4) 0.121(4) 0.112(4) 0.011(3) 0.045(3) 0.037(3)
F20 0.125(4) 0.122(4) 0.113(4) 0.010(4) 0.044(3) 0.039(4)
O7 0.118(4) 0.110(4) 0.103(4) 0.010(3) 0.043(3) 0.038(3)
O8 0.118(4) 0.113(4) 0.105(4) 0.010(3) 0.044(3) 0.037(3)
C10 0.121(4) 0.116(4) 0.109(4) 0.011(3) 0.045(3) 0.038(3)
C11 0.122(4) 0.118(4) 0.111(3) 0.012(3) 0.045(3) 0.038(3)
C12 0.124(4) 0.120(4) 0.113(4) 0.012(3) 0.045(3) 0.038(3)
F26 0.155(4) 0.149(4) 0.145(4) 0.036(4) 0.064(4) 0.037(4)
F27 0.155(4) 0.148(4) 0.145(4) 0.038(4) 0.063(4) 0.039(4)
F28 0.153(4) 0.149(4) 0.145(4) 0.037(4) 0.065(4) 0.038(4)
F29 0.156(4) 0.150(4) 0.146(4) 0.037(4) 0.064(4) 0.037(4)
F30 0.156(4) 0.149(4) 0.146(4) 0.036(4) 0.063(4) 0.037(4)
O11 0.148(4) 0.143(4) 0.139(4) 0.037(3) 0.063(3) 0.038(3)
O12 0.152(5) 0.145(5) 0.144(5) 0.038(4) 0.063(4) 0.038(4)
C16 0.153(4) 0.147(4) 0.144(4) 0.038(4) 0.064(3) 0.038(3)
C17 0.153(4) 0.147(4) 0.144(4) 0.037(3) 0.064(3) 0.039(3)
C18 0.154(4) 0.148(4) 0.145(4) 0.037(3) 0.064(3) 0.038(3)
F31 0.155(4) 0.148(4) 0.146(4) 0.036(4) 0.062(4) 0.037(4)
F32 0.155(4) 0.148(4) 0.146(4) 0.038(4) 0.062(4) 0.038(4)
F33 0.154(4) 0.149(4) 0.146(4) 0.036(4) 0.064(4) 0.038(4)
F34 0.155(4) 0.148(5) 0.145(4) 0.037(4) 0.064(4) 0.037(4)
F35 0.155(4) 0.149(4) 0.146(4) 0.036(4) 0.062(4) 0.037(4)
O13 0.146(4) 0.141(4) 0.137(4) 0.038(4) 0.062(4) 0.038(4)
O14 0.152(5) 0.146(5) 0.143(5) 0.039(4) 0.064(4) 0.038(4)
C19 0.152(4) 0.146(4) 0.143(4) 0.038(4) 0.064(3) 0.039(3)
C20 0.153(4) 0.147(4) 0.145(4) 0.037(3) 0.064(3) 0.039(3)
C21 0.154(4) 0.148(4) 0.145(4) 0.037(3) 0.064(3) 0.038(3)
F36 0.141(4) 0.149(4) 0.146(4) 0.031(4) 0.051(3) 0.048(4)
F37 0.136(4) 0.148(4) 0.143(4) 0.032(4) 0.055(3) 0.050(3)
F38 0.141(4) 0.148(4) 0.144(4) 0.035(4) 0.052(4) 0.048(4)
F39 0.142(4) 0.150(4) 0.146(4) 0.034(4) 0.050(4) 0.048(4)
F40 0.140(4) 0.148(4) 0.145(4) 0.031(4) 0.053(4) 0.051(4)
O15 0.130(4) 0.142(4) 0.136(4) 0.034(4) 0.056(3) 0.051(3)
O16 0.137(4) 0.145(5) 0.142(5) 0.030(4) 0.057(4) 0.051(4)
C22 0.138(4) 0.146(4) 0.142(4) 0.033(3) 0.055(3) 0.050(3)
C23 0.138(4) 0.147(4) 0.142(4) 0.033(3) 0.055(3) 0.049(3)
C24 0.139(4) 0.148(4) 0.144(4) 0.033(4) 0.054(3) 0.049(3)
F41 0.138(4) 0.148(4) 0.143(4) 0.033(4) 0.054(4) 0.049(4)
F42 0.140(4) 0.148(4) 0.144(4) 0.033(4) 0.053(4) 0.048(4)
F43 0.140(4) 0.147(4) 0.144(4) 0.034(4) 0.053(4) 0.049(4)
F44 0.139(4) 0.147(4) 0.144(4) 0.032(4) 0.053(4) 0.050(4)
F45 0.139(4) 0.147(4) 0.142(4) 0.034(4) 0.054(4) 0.049(4)
O17 0.135(4) 0.145(4) 0.139(4) 0.034(4) 0.053(4) 0.048(4)
O18 0.139(4) 0.147(5) 0.143(5) 0.034(4) 0.054(4) 0.049(4)
C25 0.138(4) 0.146(4) 0.143(4) 0.033(3) 0.054(3) 0.049(3)
C26 0.139(4) 0.147(4) 0.143(4) 0.033(3) 0.054(3) 0.049(3)
C27 0.139(4) 0.147(4) 0.143(4) 0.033(3) 0.054(3) 0.049(3)
O0AA 0.098(6) 0.096(6) 0.094(6) 0.010(5) 0.037(5) 0.018(5)
O1 0.143(5) 0.112(5) 0.125(5) 0.022(4) 0.047(4) 0.043(4)
O2 0.138(5) 0.108(5) 0.121(5) 0.020(4) 0.044(4) 0.040(4)
O3AA 0.119(8) 0.130(9) 0.120(9) 0.025(8) 0.048(7) 0.058(8)
O4AA 0.118(8) 0.116(8) 0.103(8) 0.034(7) 0.047(7) 0.044(7)
O23 0.118(6) 0.120(6) 0.118(6) 0.029(5) 0.051(5) 0.033(5)
N2 0.125(7) 0.122(7) 0.122(7) 0.029(6) 0.054(6) 0.034(6)
N8 0.122(9) 0.117(10) 0.100(9) 0.034(8) 0.047(8) 0.045(9)
N10 0.105(7) 0.105(7) 0.102(7) 0.013(6) 0.037(5) 0.023(6)
N38 0.130(10) 0.133(10) 0.128(10) 0.020(9) 0.047(9) 0.060(9)
C0AA 0.106(7) 0.106(7) 0.103(7) 0.015(6) 0.035(6) 0.020(6)
C1 0.156(5) 0.129(5) 0.143(5) 0.026(4) 0.052(4) 0.046(4)
C1AA 0.083(9) 0.063(10) 0.077(10) 0.031(8) 0.022(7) 0.037(7)
C1BA 0.129(10) 0.135(10) 0.130(10) 0.021(9) 0.048(9) 0.059(9)
C2 0.158(5) 0.131(5) 0.145(5) 0.025(4) 0.052(4) 0.046(4)
C2AA 0.091(7) 0.070(6) 0.075(6) 0.030(6) 0.023(5) 0.033(6)
C3 0.163(5) 0.136(5) 0.152(5) 0.026(5) 0.054(4) 0.047(5)
C3AA 0.126(8) 0.124(8) 0.123(8) 0.027(7) 0.055(7) 0.032(7)
C4AA 0.123(7) 0.124(7) 0.122(7) 0.026(6) 0.055(6) 0.034(6)
C5AA 0.128(18) 0.12(2) 0.117(18) 0.043(15) 0.060(15) 0.042(14)
C6AA 0.09(2) 0.110(19) 0.09(2) 0.026(16) 0.049(15) 0.021(13)
C7AA 0.103(7) 0.104(7) 0.102(7) 0.016(6) 0.038(6) 0.024(6)
C8AA 0.099(11) 0.15(2) 0.14(2) 0.053(16) 0.039(12) 0.055(14)
C9AA 0.107(19) 0.07(2) 0.10(2) 0.035(17) 0.041(17) 0.031(13)
C29 0.126(8) 0.125(8) 0.122(8) 0.028(7) 0.052(6) 0.033(6)
C31 0.122(10) 0.119(10) 0.103(9) 0.030(8) 0.044(8) 0.045(9)
C34 0.11(2) 0.10(3) 0.12(3) 0.019(16) 0.046(19) 0.046(17)
C39 0.102(10) 0.080(10) 0.085(10) 0.037(9) 0.019(8) 0.032(9)
C44 0.125(10) 0.120(10) 0.104(9) 0.032(8) 0.043(8) 0.044(9)
C48 0.079(11) 0.097(12) 0.091(11) 0.017(8) 0.041(9) 0.017(8)
C50 0.079(9) 0.099(10) 0.105(10) 0.028(7) 0.046(7) 0.025(7)
C53 0.126(10) 0.119(11) 0.102(10) 0.033(9) 0.043(9) 0.044(9)
C54 0.130(10) 0.133(10) 0.129(10) 0.021(9) 0.046(9) 0.060(9)
C55 0.108(8) 0.108(8) 0.104(8) 0.011(7) 0.039(7) 0.021(7)
C63 0.125(19) 0.147(19) 0.16(2) 0.023(14) 0.075(16) 0.065(17)
C66 0.134(11) 0.136(11) 0.132(11) 0.019(10) 0.045(10) 0.059(10)
C69 0.075(10) 0.104(12) 0.108(12) 0.027(10) 0.048(9) 0.028(9)
C77 0.13(2) 0.14(2) 0.099(14) 0.031(14) 0.068(13) 0.023(15)
C79 0.099(10) 0.084(10) 0.090(10) 0.032(9) 0.020(9) 0.033(9)
C80 0.090(15) 0.11(2) 0.11(2) 0.016(15) 0.047(13) 0.040(17)
C92 0.082(11) 0.101(12) 0.107(12) 0.029(10) 0.047(9) 0.023(9)
C100 0.092(13) 0.100(14) 0.091(13) 0.021(9) 0.046(9) 0.031(9)
N33 0.130(11) 0.129(11) 0.140(11) 0.018(10) 0.018(10) 0.033(10)
C35 0.130(11) 0.128(11) 0.139(11) 0.018(10) 0.018(10) 0.031(10)
O43 0.121(9) 0.123(9) 0.132(9) 0.020(9) 0.025(8) 0.031(8)
C56 0.132(11) 0.131(11) 0.142(12) 0.016(11) 0.017(11) 0.031(11)
C116 0.130(11) 0.129(11) 0.139(11) 0.019(10) 0.018(10) 0.032(10)
_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 2.8218(14) . ?
Ag1 Ag4 2.8031(14) . ?
Ag1 Ag5 2.8544(15) . ?
Ag1 Ag6 2.8284(15) . ?
Ag1 Ag7 3.1738(17) . ?
Ag1 Ag8 3.1945(16) . ?
Ag1 Ag9 3.2712(17) . ?
Ag1 Ag10 3.2199(17) . ?
Ag1 Ag12 3.352(6) . ?
Ag1 S4 2.5016(9) . ?
Ag2 Ag3 2.7658(15) . ?
Ag2 Ag4 2.7701(15) . ?
Ag2 Ag5 2.8018(17) . ?
Ag2 Ag6 2.7671(17) . ?
Ag2 O3 2.36(2) . ?
Ag2 O5 2.44(3) . ?
Ag2 O7 2.36(3) . ?
Ag2 O2 2.31(2) . ?
Ag3 Ag5 2.7970(18) . ?
Ag3 Ag6 2.8096(18) . ?
Ag3 Ag7 3.0389(18) . ?
Ag3 Ag10 3.108(2) . ?
Ag3 S1 2.575(4) . ?
Ag3 O1 2.21(2) . ?
Ag4 Ag5 2.8031(18) . ?
Ag4 Ag6 2.8054(17) . ?
Ag4 Ag8 3.0154(18) . ?
Ag4 Ag9 3.0481(19) . ?
Ag4 S2 2.561(4) . ?
Ag4 O4 2.26(2) . ?
Ag5 Ag7 3.0812(18) . ?
Ag5 Ag8 3.0571(18) . ?
Ag5 S5 2.603(4) . ?
Ag5 O10 2.42(3) . ?
Ag5 O0AA 2.27(3) . ?
Ag6 Ag9 3.0478(19) . ?
Ag6 Ag10 3.0376(18) . ?
Ag6 S3 2.546(4) . ?
Ag6 O6 2.27(3) . ?
Ag6 O8 2.32(3) . ?
Ag7 Ag12 3.335(9) . ?
Ag7 Ag13 3.159(12) . ?
Ag7 Ag15 3.065(11) . ?
Ag7 Ag16 2.644(11) . ?
Ag7 S1 2.517(4) . ?
Ag7 S5 2.506(5) . ?
Ag7 O11 2.32(3) . ?
Ag7 O13 2.47(3) . ?
Ag7 O23 2.475(17) . ?
Ag8 Ag14 2.668(7) . ?
Ag8 Ag17 3.290(16) 2_766 ?
Ag8 Ag19 3.057(18) . ?
Ag8 S2 2.525(5) . ?
Ag8 S5 2.526(5) . ?
Ag8 O9 2.40(3) . ?
Ag8 O16 2.51(2) 2_766 ?
Ag8 O18 2.30(2) 2_766 ?
Ag8 O43 2.43(4) . ?
Ag9 Ag13 3.252(12) 2_766 ?
Ag9 Ag15 3.009(11) 2_766 ?
Ag9 Ag16 2.547(11) 2_766 ?
Ag9 S2 2.515(5) . ?
Ag9 S3 2.509(4) . ?
Ag9 O12 2.59(3) 2_766 ?
Ag9 O14 2.38(3) 2_766 ?
Ag9 O4AA 2.45(3) . ?
Ag10 Ag11 3.329(10) . ?
Ag10 Ag14 2.530(7) 2_766 ?
Ag10 Ag17 3.221(14) . ?
Ag10 Ag19 2.926(17) 2_766 ?
Ag10 S1 2.512(4) . ?
Ag10 S3 2.530(4) . ?
Ag10 O15 2.37(2) . ?
Ag10 O3AA 2.46(3) . ?
Ag11 Ag12 3.347(11) 2_766 ?
Ag11 Ag12 3.376(15) . ?
Ag11 S1 2.530(8) . ?
Ag11 S2 2.504(8) 2_766 ?
Ag11 S4 2.431(8) . ?
Ag12 S3 2.591(7) 2_766 ?
Ag12 S4 2.322(6) . ?
Ag12 S5 2.485(8) . ?
Ag13 S1 2.379(10) . ?
Ag13 S2 2.429(10) 2_766 ?
Ag14 S4 2.470(7) . ?
Ag15 S3 2.419(10) 2_766 ?
Ag15 S5 2.486(10) . ?
Ag16 S4 2.549(11) . ?
Ag17 S1 2.387(13) . ?
Ag17 S2 2.385(12) 2_766 ?
Ag18 S3 2.366(10) 2_766 ?
Ag18 S4 2.912(14) . ?
Ag18 S5 2.361(10) . ?
Ag19 S3 2.436(16) 2_766 ?
Ag19 S5 2.526(15) . ?
S1 C1AA 1.842(16) . ?
S2 C2AA 1.85(3) . ?
S3 C48 1.854(9) . ?
S3 C100 1.869(19) . ?
S5 C50 1.854(18) . ?
F21 C14 1.406(17) . ?
F22 C14 1.403(18) . ?
F23 C15 1.448(18) . ?
F24 C15 1.404(17) . ?
F25 C15 1.389(17) . ?
O9 C13 1.196(12) . ?
O10 C13 1.204(12) . ?
C13 C14 1.503(9) . ?
C14 C15 1.484(13) . ?
F1 C2 1.401(9) . ?
F3 C3 1.449(7) . ?
F2 C2 1.400(9) . ?
F4 C3 1.443(7) . ?
F5 C3 1.439(7) . ?
F6 C5 1.414(17) . ?
F7 C5 1.416(17) . ?
F8 C6 1.450(17) . ?
F9 C6 1.423(17) . ?
F10 C6 1.391(17) . ?
O3 C4 1.216(11) . ?
O4 C4 1.217(11) . ?
C4 C5 1.512(9) . ?
C5 C6 1.468(15) . ?
F11 C8 1.406(17) . ?
F12 C8 1.398(17) . ?
F13 C9 1.454(17) . ?
F14 C9 1.402(17) . ?
F15 C9 1.384(17) . ?
O5 C7 1.203(12) . ?
O6 C7 1.203(12) . ?
C7 C8 1.510(9) . ?
C8 C9 1.501(9) . ?
F16 C11 1.405(17) . ?
F17 C11 1.408(17) . ?
F18 C12 1.451(17) . ?
F19 C12 1.415(17) . ?
F20 C12 1.386(17) . ?
O7 C10 1.194(15) . ?
O8 C10 1.195(14) . ?
C10 C11 1.513(15) . ?
C11 C12 1.494(16) . ?
F26 C17 1.412(17) . ?
F27 C17 1.419(17) . ?
F28 C18 1.446(17) . ?
F29 C18 1.413(17) . ?
F30 C18 1.393(17) . ?
O11 C16 1.201(15) . ?
O12 C16 1.194(14) . ?
C16 C17 1.508(14) . ?
C17 C18 1.480(16) . ?
F31 C20 1.419(18) . ?
F32 C20 1.412(17) . ?
F33 C21 1.441(18) . ?
F34 C21 1.412(17) . ?
F35 C21 1.389(17) . ?
O13 C19 1.203(15) . ?
O14 C19 1.207(15) . ?
C19 C20 1.507(15) . ?
C20 C21 1.484(16) . ?
F36 C23 1.424(16) . ?
F37 C23 1.403(17) . ?
F38 C24 1.442(17) . ?
F39 C24 1.403(17) . ?
F40 C24 1.394(17) . ?
O15 C22 1.205(12) . ?
O16 C22 1.209(12) . ?
C22 C23 1.507(9) . ?
C23 C24 1.479(16) . ?
F41 C26 1.414(18) . ?
F42 C26 1.402(18) . ?
F43 C27 1.448(18) . ?
F44 C27 1.412(18) . ?
F45 C27 1.388(18) . ?
O17 C25 1.203(15) . ?
O18 C25 1.200(15) . ?
C25 C26 1.508(15) . ?
C26 C27 1.488(16) . ?
O0AA C7AA 1.198(19) . ?
O1 C1 1.205(12) . ?
O2 C1 1.201(12) . ?
O3AA C54 1.176(19) . ?
O4AA C31 1.20(2) . ?
O23 C4AA 1.20(2) . ?
N2 C3AA 1.43(2) . ?
N2 C4AA 1.41(2) . ?
N2 C29 1.46(2) . ?
N8 C31 1.36(5) . ?
N8 C44 1.46(2) . ?
N8 C53 1.45(2) . ?
N10 C0AA 1.431(18) . ?
N10 C7AA 1.370(18) . ?
N10 C55 1.423(18) . ?
N38 C1BA 1.399(18) . ?
N38 C54 1.422(19) . ?
N38 C66 1.425(19) . ?
C1 C2 1.517(14) . ?
C1AA C5AA 1.525(10) . ?
C1AA C8AA 1.529(10) . ?
C1AA C9AA 1.527(10) . ?
C1AA C34 1.525(10) . ?
C2 C3 1.491(9) . ?
C2AA C39 1.525(10) . ?
C2AA C79 1.518(10) . ?
C6AA C100 1.531(10) . ?
C48 C63 1.533(10) . ?
C48 C77 1.528(10) . ?
C50 C69 1.524(10) . ?
C50 C92 1.530(10) . ?
C80 C100 1.529(10) . ?
N33 C35 1.437(10) . ?
N33 C56 1.440(10) . ?
N33 C116 1.440(10) . ?
C35 O43 1.18(2) . ?
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
Ag3 Ag1 Ag5 59.04(4) . . ?
Ag3 Ag1 Ag6 59.64(4) . . ?
Ag3 Ag1 Ag7 60.57(4) . . ?
Ag3 Ag1 Ag8 119.44(5) . . ?
Ag3 Ag1 Ag9 119.05(5) . . ?
Ag3 Ag1 Ag10 61.49(4) . . ?
Ag3 Ag1 Ag12 121.97(16) . . ?
Ag4 Ag1 Ag3 88.72(4) . . ?
Ag4 Ag1 Ag5 59.39(4) . . ?
Ag4 Ag1 Ag6 59.75(4) . . ?
Ag4 Ag1 Ag7 120.60(5) . . ?
Ag4 Ag1 Ag8 59.94(4) . . ?
Ag4 Ag1 Ag9 59.65(4) . . ?
Ag4 Ag1 Ag10 119.63(5) . . ?
Ag4 Ag1 Ag12 121.49(15) . . ?
Ag5 Ag1 Ag7 61.21(4) . . ?
Ag5 Ag1 Ag8 60.40(4) . . ?
Ag5 Ag1 Ag9 119.04(5) . . ?
Ag5 Ag1 Ag10 120.53(5) . . ?
Ag5 Ag1 Ag12 93.07(11) . . ?
Ag6 Ag1 Ag5 89.39(4) . . ?
Ag6 Ag1 Ag7 120.18(5) . . ?
Ag6 Ag1 Ag8 119.70(5) . . ?
Ag6 Ag1 Ag9 59.43(4) . . ?
Ag6 Ag1 Ag10 59.88(4) . . ?
Ag6 Ag1 Ag12 177.52(12) . . ?
Ag7 Ag1 Ag8 90.89(5) . . ?
Ag7 Ag1 Ag9 179.45(5) . . ?
Ag7 Ag1 Ag10 90.29(4) . . ?
Ag7 Ag1 Ag12 61.40(16) . . ?
Ag8 Ag1 Ag9 89.65(4) . . ?
Ag8 Ag1 Ag10 178.77(5) . . ?
Ag8 Ag1 Ag12 61.57(15) . . ?
Ag9 Ag1 Ag12 118.97(16) . . ?
Ag10 Ag1 Ag9 89.16(4) . . ?
Ag10 Ag1 Ag12 118.80(15) . . ?
S4 Ag1 Ag3 136.52(4) . . ?
S4 Ag1 Ag4 134.73(4) . . ?
S4 Ag1 Ag5 136.88(5) . . ?
S4 Ag1 Ag6 133.72(5) . . ?
S4 Ag1 Ag7 90.75(4) . . ?
S4 Ag1 Ag8 90.56(4) . . ?
S4 Ag1 Ag9 89.33(4) . . ?
S4 Ag1 Ag10 89.10(4) . . ?
S4 Ag1 Ag12 43.81(11) . . ?
Ag3 Ag2 Ag4 90.54(4) . . ?
Ag3 Ag2 Ag5 60.31(4) . . ?
Ag3 Ag2 Ag6 61.03(4) . . ?
Ag4 Ag2 Ag5 60.40(4) . . ?
Ag6 Ag2 Ag4 60.88(4) . . ?
Ag6 Ag2 Ag5 91.74(4) . . ?
O3 Ag2 Ag3 159.4(6) . . ?
O3 Ag2 Ag4 80.8(5) . . ?
O3 Ag2 Ag5 99.3(6) . . ?
O3 Ag2 Ag6 127.5(5) . . ?
O3 Ag2 O5 76.8(9) . . ?
O3 Ag2 O7 90.3(10) . . ?
O5 Ag2 Ag3 123.6(7) . . ?
O5 Ag2 Ag4 104.5(8) . . ?
O5 Ag2 Ag5 164.9(8) . . ?
O5 Ag2 Ag6 79.6(6) . . ?
O7 Ag2 Ag3 110.2(8) . . ?
O7 Ag2 Ag4 118.3(8) . . ?
O7 Ag2 Ag5 169.7(7) . . ?
O7 Ag2 Ag6 79.5(6) . . ?
O2 Ag2 Ag3 80.6(5) . . ?
O2 Ag2 Ag4 160.0(6) . . ?
O2 Ag2 Ag5 99.7(6) . . ?
O2 Ag2 Ag6 127.1(5) . . ?
O2 Ag2 O3 101.4(7) . . ?
O2 Ag2 O5 95.4(10) . . ?
O2 Ag2 O7 81.7(10) . . ?
Ag1 Ag3 Ag7 65.45(4) . . ?
Ag1 Ag3 Ag10 65.58(4) . . ?
Ag2 Ag3 Ag1 90.21(4) . . ?
Ag2 Ag3 Ag5 60.48(4) . . ?
Ag2 Ag3 Ag6 59.50(4) . . ?
Ag2 Ag3 Ag7 123.95(6) . . ?
Ag2 Ag3 Ag10 120.71(6) . . ?
Ag5 Ag3 Ag1 61.06(4) . . ?
Ag5 Ag3 Ag6 90.95(5) . . ?
Ag5 Ag3 Ag7 63.58(4) . . ?
Ag5 Ag3 Ag10 126.64(5) . . ?
Ag6 Ag3 Ag1 60.30(4) . . ?
Ag6 Ag3 Ag7 125.72(5) . . ?
Ag6 Ag3 Ag10 61.53(4) . . ?
Ag7 Ag3 Ag10 95.02(5) . . ?
S1 Ag3 Ag1 76.32(9) . . ?
S1 Ag3 Ag2 166.31(10) . . ?
S1 Ag3 Ag5 113.30(10) . . ?
S1 Ag3 Ag6 110.35(10) . . ?
S1 Ag3 Ag7 52.49(10) . . ?
S1 Ag3 Ag10 51.42(10) . . ?
O1 Ag3 Ag1 171.9(5) . . ?
O1 Ag3 Ag2 82.0(5) . . ?
O1 Ag3 Ag5 112.4(6) . . ?
O1 Ag3 Ag6 116.9(7) . . ?
O1 Ag3 Ag7 117.1(7) . . ?
O1 Ag3 Ag10 120.7(6) . . ?
O1 Ag3 S1 111.5(5) . . ?
Ag1 Ag4 Ag6 60.57(4) . . ?
Ag1 Ag4 Ag8 66.48(4) . . ?
Ag1 Ag4 Ag9 67.83(4) . . ?
Ag2 Ag4 Ag1 90.51(4) . . ?
Ag2 Ag4 Ag5 60.36(4) . . ?
Ag2 Ag4 Ag6 59.51(4) . . ?
Ag2 Ag4 Ag8 123.39(6) . . ?
Ag2 Ag4 Ag9 121.48(6) . . ?
Ag5 Ag4 Ag1 61.22(4) . . ?
Ag5 Ag4 Ag6 90.91(5) . . ?
Ag5 Ag4 Ag8 63.27(4) . . ?
Ag5 Ag4 Ag9 129.04(5) . . ?
Ag6 Ag4 Ag8 127.05(5) . . ?
Ag6 Ag4 Ag9 62.59(5) . . ?
Ag8 Ag4 Ag9 97.49(5) . . ?
S2 Ag4 Ag1 77.32(9) . . ?
S2 Ag4 Ag2 167.72(10) . . ?
S2 Ag4 Ag5 113.62(10) . . ?
S2 Ag4 Ag6 111.83(10) . . ?
S2 Ag4 Ag8 53.09(10) . . ?
S2 Ag4 Ag9 52.41(10) . . ?
O4 Ag4 Ag1 170.7(6) . . ?
O4 Ag4 Ag2 81.4(5) . . ?
O4 Ag4 Ag5 117.5(6) . . ?
O4 Ag4 Ag6 110.9(7) . . ?
O4 Ag4 Ag8 121.9(7) . . ?
O4 Ag4 Ag9 112.6(6) . . ?
O4 Ag4 S2 110.6(5) . . ?
Ag1 Ag5 Ag7 64.51(4) . . ?
Ag1 Ag5 Ag8 65.31(4) . . ?
Ag2 Ag5 Ag1 88.82(5) . . ?
Ag2 Ag5 Ag4 59.24(4) . . ?
Ag2 Ag5 Ag7 121.14(5) . . ?
Ag2 Ag5 Ag8 120.76(6) . . ?
Ag3 Ag5 Ag1 59.90(4) . . ?
Ag3 Ag5 Ag2 59.21(4) . . ?
Ag3 Ag5 Ag4 89.22(5) . . ?
Ag3 Ag5 Ag7 62.04(4) . . ?
Ag3 Ag5 Ag8 125.21(5) . . ?
Ag4 Ag5 Ag1 59.39(4) . . ?
Ag4 Ag5 Ag7 123.91(5) . . ?
Ag4 Ag5 Ag8 61.76(4) . . ?
Ag8 Ag5 Ag7 95.34(5) . . ?
S5 Ag5 Ag1 74.51(9) . . ?
S5 Ag5 Ag2 163.33(10) . . ?
S5 Ag5 Ag3 110.41(10) . . ?
S5 Ag5 Ag4 110.34(11) . . ?
S5 Ag5 Ag7 51.49(10) . . ?
S5 Ag5 Ag8 52.26(11) . . ?
O10 Ag5 Ag1 134.0(10) . . ?
O10 Ag5 Ag2 93.1(10) . . ?
O10 Ag5 Ag3 151.0(10) . . ?
O10 Ag5 Ag4 82.6(11) . . ?
O10 Ag5 Ag7 143.6(11) . . ?
O10 Ag5 Ag8 74.6(9) . . ?
O10 Ag5 S5 98.5(10) . . ?
O0AA Ag5 Ag1 170.2(7) . . ?
O0AA Ag5 Ag2 91.2(7) . . ?
O0AA Ag5 Ag3 112.0(7) . . ?
O0AA Ag5 Ag4 128.4(7) . . ?
O0AA Ag5 Ag7 107.4(7) . . ?
O0AA Ag5 Ag8 122.5(7) . . ?
O0AA Ag5 S5 105.2(7) . . ?
O0AA Ag5 O10 55.8(12) . . ?
Ag1 Ag6 Ag9 67.53(4) . . ?
Ag1 Ag6 Ag10 66.47(4) . . ?
Ag2 Ag6 Ag1 90.05(5) . . ?
Ag2 Ag6 Ag3 59.46(4) . . ?
Ag2 Ag6 Ag4 59.61(4) . . ?
Ag2 Ag6 Ag9 121.60(6) . . ?
Ag2 Ag6 Ag10 123.19(6) . . ?
Ag3 Ag6 Ag1 60.06(4) . . ?
Ag3 Ag6 Ag9 127.58(5) . . ?
Ag3 Ag6 Ag10 64.07(4) . . ?
Ag4 Ag6 Ag1 59.67(4) . . ?
Ag4 Ag6 Ag3 88.92(5) . . ?
Ag4 Ag6 Ag9 62.60(4) . . ?
Ag4 Ag6 Ag10 126.14(5) . . ?
Ag10 Ag6 Ag9 96.96(5) . . ?
S3 Ag6 Ag1 77.75(9) . . ?
S3 Ag6 Ag2 167.72(10) . . ?
S3 Ag6 Ag3 114.05(10) . . ?
S3 Ag6 Ag4 111.77(10) . . ?
S3 Ag6 Ag9 52.36(10) . . ?
S3 Ag6 Ag10 53.00(10) . . ?
O6 Ag6 Ag1 165.4(9) . . ?
O6 Ag6 Ag2 85.6(7) . . ?
O6 Ag6 Ag3 127.8(7) . . ?
O6 Ag6 Ag4 106.3(8) . . ?
O6 Ag6 Ag9 103.1(8) . . ?
O6 Ag6 Ag10 127.3(8) . . ?
O6 Ag6 S3 105.9(7) . . ?
O8 Ag6 Ag1 173.5(8) . . ?
O8 Ag6 Ag2 84.9(7) . . ?
O8 Ag6 Ag3 113.6(9) . . ?
O8 Ag6 Ag4 120.4(8) . . ?
O8 Ag6 Ag9 118.7(9) . . ?
O8 Ag6 Ag10 113.1(8) . . ?
O8 Ag6 S3 107.4(7) . . ?
Ag1 Ag7 Ag12 61.93(12) . . ?
Ag3 Ag7 Ag1 53.97(4) . . ?
Ag3 Ag7 Ag5 54.38(4) . . ?
Ag3 Ag7 Ag12 115.90(12) . . ?
Ag3 Ag7 Ag13 96.5(2) . . ?
Ag3 Ag7 Ag15 132.7(2) . . ?
Ag5 Ag7 Ag1 54.28(4) . . ?
Ag5 Ag7 Ag12 89.42(14) . . ?
Ag5 Ag7 Ag13 130.1(2) . . ?
Ag13 Ag7 Ag1 75.8(2) . . ?
Ag15 Ag7 Ag1 78.8(2) . . ?
Ag15 Ag7 Ag5 101.4(2) . . ?
Ag15 Ag7 Ag13 67.3(4) . . ?
Ag16 Ag7 Ag1 75.5(2) . . ?
Ag16 Ag7 Ag3 121.3(3) . . ?
Ag16 Ag7 Ag5 118.8(3) . . ?
S1 Ag7 Ag1 70.80(9) . . ?
S1 Ag7 Ag3 54.24(9) . . ?
S1 Ag7 Ag5 106.18(10) . . ?
S1 Ag7 Ag12 105.53(14) . . ?
S1 Ag7 Ag13 47.9(3) . . ?
S1 Ag7 Ag15 112.7(2) . . ?
S1 Ag7 Ag16 84.5(3) . . ?
S5 Ag7 Ag1 70.15(10) . . ?
S5 Ag7 Ag3 105.85(10) . . ?
S5 Ag7 Ag5 54.36(10) . . ?
S5 Ag7 Ag12 47.80(16) . . ?
S5 Ag7 Ag13 114.0(3) . . ?
S5 Ag7 Ag15 51.8(3) . . ?
S5 Ag7 Ag16 78.9(3) . . ?
S5 Ag7 S1 140.25(14) . . ?
O11 Ag7 Ag1 159.2(7) . . ?
O11 Ag7 Ag3 143.1(9) . . ?
O11 Ag7 Ag5 140.3(8) . . ?
O11 Ag7 Ag12 99.5(8) . . ?
O11 Ag7 S1 108.3(9) . . ?
O11 Ag7 S5 105.4(10) . . ?
O11 Ag7 O23 65.8(11) . . ?
O13 Ag7 Ag1 124.6(8) . . ?
O13 Ag7 Ag3 152.4(12) . . ?
O13 Ag7 Ag5 151.8(11) . . ?
O13 Ag7 Ag13 60.0(11) . . ?
O13 Ag7 Ag15 55.2(10) . . ?
O13 Ag7 S1 98.2(12) . . ?
O13 Ag7 S5 97.7(11) . . ?
O13 Ag7 O23 100.4(11) . . ?
O23 Ag7 Ag1 135.0(8) . . ?
O23 Ag7 Ag3 87.1(8) . . ?
O23 Ag7 Ag5 86.1(8) . . ?
O23 Ag7 Ag12 147.5(7) . . ?
O23 Ag7 Ag13 137.0(8) . . ?
O23 Ag7 Ag15 135.6(8) . . ?
O23 Ag7 Ag16 149.3(8) . . ?
O23 Ag7 S1 106.6(7) . . ?
O23 Ag7 S5 106.0(7) . . ?
Ag1 Ag8 Ag17 75.7(3) . 2_766 ?
Ag4 Ag8 Ag1 53.57(3) . . ?
Ag4 Ag8 Ag5 54.98(4) . . ?
Ag4 Ag8 Ag17 94.9(2) . 2_766 ?
Ag4 Ag8 Ag19 132.4(3) . . ?
Ag5 Ag8 Ag1 54.28(4) . . ?
Ag5 Ag8 Ag17 129.9(3) . 2_766 ?
Ag14 Ag8 Ag1 73.66(16) . . ?
Ag14 Ag8 Ag4 117.86(19) . . ?
Ag14 Ag8 Ag5 118.35(16) . . ?
Ag19 Ag8 Ag1 79.0(3) . . ?
Ag19 Ag8 Ag5 102.7(4) . . ?
S2 Ag8 Ag1 70.76(9) . . ?
S2 Ag8 Ag4 54.19(9) . . ?
S2 Ag8 Ag5 106.74(10) . . ?
S2 Ag8 Ag14 81.1(2) . . ?
S2 Ag8 Ag17 46.2(3) . 2_766 ?
S2 Ag8 Ag19 110.6(4) . . ?
S2 Ag8 S5 139.32(14) . . ?
S5 Ag8 Ag1 69.58(10) . . ?
S5 Ag8 Ag4 106.14(11) . . ?
S5 Ag8 Ag5 54.58(10) . . ?
S5 Ag8 Ag14 79.6(2) . . ?
S5 Ag8 Ag17 113.9(3) . 2_766 ?
S5 Ag8 Ag19 52.8(4) . . ?
O9 Ag8 Ag1 135.4(9) . . ?
O9 Ag8 Ag4 92.1(10) . . ?
O9 Ag8 Ag5 83.7(8) . . ?
O9 Ag8 Ag17 141.9(9) . 2_766 ?
O9 Ag8 S2 114.7(10) . . ?
O9 Ag8 S5 99.8(10) . . ?
O9 Ag8 O16 104.1(11) . 2_766 ?
O16 Ag8 Ag1 120.0(6) 2_766 . ?
O16 Ag8 Ag4 148.3(7) 2_766 . ?
O16 Ag8 Ag5 152.4(7) 2_766 . ?
O16 Ag8 Ag17 55.9(7) 2_766 2_766 ?
O16 Ag8 S2 94.1(8) 2_766 . ?
O16 Ag8 S5 97.8(7) 2_766 . ?
O18 Ag8 Ag1 136.5(13) 2_766 . ?
O18 Ag8 Ag4 118.6(10) 2_766 . ?
O18 Ag8 Ag5 164.2(13) 2_766 . ?
O18 Ag8 S2 73.3(11) 2_766 . ?
O18 Ag8 S5 135.2(10) 2_766 . ?
O18 Ag8 O43 73.9(16) 2_766 . ?
O43 Ag8 Ag1 135.2(10) . . ?
O43 Ag8 Ag4 84.6(11) . . ?
O43 Ag8 Ag5 90.7(9) . . ?
O43 Ag8 S2 99.1(11) . . ?
O43 Ag8 S5 115.2(10) . . ?
Ag4 Ag9 Ag1 52.52(3) . . ?
Ag4 Ag9 Ag13 95.7(2) . 2_766 ?
Ag6 Ag9 Ag1 53.04(4) . . ?
Ag6 Ag9 Ag4 54.80(4) . . ?
Ag6 Ag9 Ag13 128.3(2) . 2_766 ?
Ag13 Ag9 Ag1 75.3(2) 2_766 . ?
Ag15 Ag9 Ag1 78.2(2) 2_766 . ?
Ag15 Ag9 Ag4 130.7(2) 2_766 . ?
Ag15 Ag9 Ag6 99.2(2) 2_766 . ?
Ag16 Ag9 Ag1 74.2(3) 2_766 . ?
Ag16 Ag9 Ag4 118.6(3) 2_766 . ?
Ag16 Ag9 Ag6 116.1(3) 2_766 . ?
S2 Ag9 Ag1 69.50(9) . . ?
S2 Ag9 Ag4 53.79(9) . . ?
S2 Ag9 Ag6 105.74(10) . . ?
S2 Ag9 Ag13 47.7(3) . 2_766 ?
S2 Ag9 Ag15 111.6(3) . 2_766 ?
S2 Ag9 Ag16 82.8(4) . 2_766 ?
S2 Ag9 O12 98.8(10) . 2_766 ?
S3 Ag9 Ag1 70.17(10) . . ?
S3 Ag9 Ag4 105.42(11) . . ?
S3 Ag9 Ag6 53.48(10) . . ?
S3 Ag9 Ag13 112.8(3) . 2_766 ?
S3 Ag9 Ag15 51.0(3) . 2_766 ?
S3 Ag9 Ag16 78.5(4) . 2_766 ?
S3 Ag9 S2 138.78(14) . . ?
S3 Ag9 O12 95.8(9) . 2_766 ?
O12 Ag9 Ag1 122.8(7) 2_766 . ?
O12 Ag9 Ag4 152.6(10) 2_766 . ?
O12 Ag9 Ag6 149.2(9) 2_766 . ?
O12 Ag9 Ag13 59.5(9) 2_766 2_766 ?
O12 Ag9 Ag15 53.8(8) 2_766 2_766 ?
O14 Ag9 Ag1 156.1(8) 2_766 . ?
O14 Ag9 Ag4 146.1(11) 2_766 . ?
O14 Ag9 Ag6 143.3(10) 2_766 . ?
O14 Ag9 S2 108.2(11) 2_766 . ?
O14 Ag9 S3 105.1(11) 2_766 . ?
O14 Ag9 O4AA 64.3(11) 2_766 . ?
O4AA Ag9 Ag1 139.3(7) . . ?
O4AA Ag9 Ag4 88.7(7) . . ?
O4AA Ag9 Ag6 96.9(7) . . ?
O4AA Ag9 Ag13 126.8(8) . 2_766 ?
O4AA Ag9 Ag15 139.4(7) . 2_766 ?
O4AA Ag9 Ag16 145.2(8) . 2_766 ?
O4AA Ag9 S2 99.3(7) . . ?
O4AA Ag9 S3 116.8(7) . . ?
O4AA Ag9 O12 97.1(10) . 2_766 ?
Ag1 Ag10 Ag11 64.0(2) . . ?
Ag1 Ag10 Ag17 75.4(2) . . ?
Ag3 Ag10 Ag1 52.93(3) . . ?
Ag3 Ag10 Ag11 89.94(19) . . ?
Ag3 Ag10 Ag17 94.8(3) . . ?
Ag6 Ag10 Ag1 53.65(3) . . ?
Ag6 Ag10 Ag3 54.40(4) . . ?
Ag6 Ag10 Ag11 117.6(2) . . ?
Ag6 Ag10 Ag17 129.0(2) . . ?
Ag14 Ag10 Ag1 73.66(17) 2_766 . ?
Ag14 Ag10 Ag3 118.1(2) 2_766 . ?
Ag14 Ag10 Ag6 117.11(17) 2_766 . ?
Ag19 Ag10 Ag1 79.9(3) 2_766 . ?
Ag19 Ag10 Ag3 132.8(3) 2_766 . ?
Ag19 Ag10 Ag6 101.0(4) 2_766 . ?
S1 Ag10 Ag1 70.04(9) . . ?
S1 Ag10 Ag3 53.28(9) . . ?
S1 Ag10 Ag6 105.29(10) . . ?
S1 Ag10 Ag11 48.92(16) . . ?
S1 Ag10 Ag14 83.0(2) . 2_766 ?
S1 Ag10 Ag17 47.2(3) . . ?
S1 Ag10 Ag19 114.0(4) . 2_766 ?
S1 Ag10 S3 140.43(14) . . ?
S3 Ag10 Ag1 70.86(10) . . ?
S3 Ag10 Ag3 105.29(10) . . ?
S3 Ag10 Ag6 53.49(9) . . ?
S3 Ag10 Ag11 106.84(15) . . ?
S3 Ag10 Ag14 80.5(2) . 2_766 ?
S3 Ag10 Ag17 115.8(4) . . ?
S3 Ag10 Ag19 52.4(4) . 2_766 ?
O15 Ag10 Ag1 158.9(5) . . ?
O15 Ag10 Ag3 144.0(6) . . ?
O15 Ag10 Ag6 141.2(6) . . ?
O15 Ag10 Ag11 98.8(6) . . ?
O15 Ag10 Ag14 85.2(6) . 2_766 ?
O15 Ag10 Ag19 81.6(7) . 2_766 ?
O15 Ag10 S1 108.8(7) . . ?
O15 Ag10 S3 105.3(7) . . ?
O15 Ag10 O3AA 95.4(9) . . ?
O3AA Ag10 Ag1 105.5(7) . . ?
O3AA Ag10 Ag3 63.2(8) . . ?
O3AA Ag10 Ag6 60.2(7) . . ?
O3AA Ag10 Ag11 149.1(8) . . ?
O3AA Ag10 Ag14 176.0(8) . 2_766 ?
O3AA Ag10 Ag17 146.3(9) . . ?
O3AA Ag10 Ag19 144.6(9) . 2_766 ?
O3AA Ag10 S1 100.5(8) . . ?
O3AA Ag10 S3 95.5(8) . . ?
Ag10 Ag11 Ag12 115.1(3) . . ?
Ag10 Ag11 Ag12 61.1(2) . 2_766 ?
Ag12 Ag11 Ag12 87.4(2) 2_766 . ?
S1 Ag11 Ag10 48.44(18) . . ?
S1 Ag11 Ag12 106.8(3) . 2_766 ?
S1 Ag11 Ag12 104.1(4) . . ?
S2 Ag11 Ag10 135.8(5) 2_766 . ?
S2 Ag11 Ag12 105.1(4) 2_766 . ?
S2 Ag11 Ag12 104.9(3) 2_766 2_766 ?
S2 Ag11 S1 137.4(4) 2_766 . ?
S4 Ag11 Ag10 87.8(2) . . ?
S4 Ag11 Ag12 43.92(18) . 2_766 ?
S4 Ag11 Ag12 43.5(2) . . ?
S4 Ag11 S1 111.6(3) . . ?
S4 Ag11 S2 111.0(3) . 2_766 ?
Ag1 Ag12 Ag8 56.90(11) . . ?
Ag1 Ag12 Ag11 62.12(17) . . ?
Ag7 Ag12 Ag1 56.67(12) . . ?
Ag7 Ag12 Ag8 85.45(15) . . ?
Ag7 Ag12 Ag11 60.66(19) . . ?
Ag7 Ag12 Ag11 119.8(2) . 2_766 ?
Ag8 Ag12 Ag11 119.0(2) . . ?
Ag11 Ag12 Ag1 63.10(19) 2_766 . ?
Ag11 Ag12 Ag8 60.6(2) 2_766 . ?
Ag11 Ag12 Ag11 92.6(2) 2_766 . ?
S3 Ag12 Ag1 160.2(3) 2_766 . ?
S3 Ag12 Ag7 132.7(3) 2_766 . ?
S3 Ag12 Ag8 133.2(3) 2_766 . ?
S3 Ag12 Ag11 105.0(3) 2_766 . ?
S3 Ag12 Ag11 104.9(3) 2_766 2_766 ?
S4 Ag12 Ag1 48.23(11) . . ?
S4 Ag12 Ag7 90.1(2) . . ?
S4 Ag12 Ag8 89.9(2) . . ?
S4 Ag12 Ag11 46.6(3) . 2_766 ?
S4 Ag12 Ag11 46.06(19) . . ?
S4 Ag12 S3 111.9(3) . 2_766 ?
S4 Ag12 S5 115.4(3) . . ?
S5 Ag12 Ag1 67.20(17) . . ?
S5 Ag12 Ag7 48.35(18) . . ?
S5 Ag12 Ag8 48.51(17) . . ?
S5 Ag12 Ag11 107.1(3) . . ?
S5 Ag12 Ag11 107.4(3) . 2_766 ?
S5 Ag12 S3 132.6(3) . 2_766 ?
Ag7 Ag13 Ag9 102.7(4) . 2_766 ?
S1 Ag13 Ag7 51.8(2) . . ?
S1 Ag13 Ag9 154.0(6) . 2_766 ?
S1 Ag13 S2 154.6(8) . 2_766 ?
S2 Ag13 Ag7 152.5(6) 2_766 . ?
S2 Ag13 Ag9 50.0(2) 2_766 2_766 ?
Ag10 Ag14 Ag8 147.0(3) 2_766 . ?
S4 Ag14 Ag8 104.9(3) . . ?
S4 Ag14 Ag10 108.0(3) . 2_766 ?
Ag9 Ag15 Ag7 111.1(5) 2_766 . ?
S3 Ag15 Ag7 164.8(6) 2_766 . ?
S3 Ag15 Ag9 53.7(2) 2_766 2_766 ?
S3 Ag15 S5 142.8(7) 2_766 . ?
S5 Ag15 Ag7 52.4(2) . . ?
S5 Ag15 Ag9 163.5(6) . 2_766 ?
Ag9 Ag16 Ag7 149.4(5) 2_766 . ?
Ag9 Ag16 S4 106.9(4) 2_766 . ?
S4 Ag16 Ag7 103.1(4) . . ?
Ag10 Ag17 Ag8 99.9(5) . 2_766 ?
S1 Ag17 Ag8 150.2(6) . 2_766 ?
S1 Ag17 Ag10 50.6(3) . . ?
S2 Ag17 Ag8 49.8(3) 2_766 2_766 ?
S2 Ag17 Ag10 149.4(7) 2_766 . ?
S2 Ag17 S1 158.7(10) 2_766 . ?
S3 Ag18 S4 100.5(4) 2_766 . ?
S5 Ag18 S3 159.1(7) . 2_766 ?
S5 Ag18 S4 100.3(4) . . ?
Ag10 Ag19 Ag8 112.8(8) 2_766 . ?
S3 Ag19 Ag8 168.2(9) 2_766 . ?
S3 Ag19 Ag10 55.4(3) 2_766 2_766 ?
S3 Ag19 S5 139.0(11) 2_766 . ?
S5 Ag19 Ag8 52.8(3) . . ?
S5 Ag19 Ag10 165.6(10) . 2_766 ?
Ag7 S1 Ag3 73.27(11) . . ?
Ag7 S1 Ag11 84.4(3) . . ?
Ag10 S1 Ag3 75.30(11) . . ?
Ag10 S1 Ag7 128.67(15) . . ?
Ag10 S1 Ag11 82.6(3) . . ?
Ag11 S1 Ag3 126.1(2) . . ?
Ag13 S1 Ag3 137.9(5) . . ?
Ag13 S1 Ag7 80.3(4) . . ?
Ag13 S1 Ag10 97.9(3) . . ?
Ag17 S1 Ag3 139.7(5) . . ?
Ag17 S1 Ag7 96.9(3) . . ?
Ag17 S1 Ag10 82.2(5) . . ?
C1AA S1 Ag3 108.6(9) . . ?
C1AA S1 Ag7 115.2(7) . . ?
C1AA S1 Ag10 112.7(7) . . ?
C1AA S1 Ag11 125.3(10) . . ?
C1AA S1 Ag13 112.2(10) . . ?
C1AA S1 Ag17 110.8(10) . . ?
Ag8 S2 Ag4 72.72(11) . . ?
Ag9 S2 Ag4 73.80(11) . . ?
Ag9 S2 Ag8 129.49(15) . . ?
Ag11 S2 Ag4 126.4(2) 2_766 . ?
Ag11 S2 Ag8 84.5(3) 2_766 . ?
Ag11 S2 Ag9 86.1(3) 2_766 . ?
Ag13 S2 Ag4 139.0(4) 2_766 . ?
Ag13 S2 Ag8 99.7(3) 2_766 . ?
Ag13 S2 Ag9 82.2(4) 2_766 . ?
Ag17 S2 Ag4 139.9(5) 2_766 . ?
Ag17 S2 Ag8 84.1(5) 2_766 . ?
Ag17 S2 Ag9 98.6(3) 2_766 . ?
C2AA S2 Ag4 111.1(10) . . ?
C2AA S2 Ag8 115.0(9) . . ?
C2AA S2 Ag9 111.8(10) . . ?
C2AA S2 Ag11 122.5(11) . 2_766 ?
C2AA S2 Ag13 108.5(10) . 2_766 ?
C2AA S2 Ag17 108.2(12) . 2_766 ?
Ag6 S3 Ag12 124.6(2) . 2_766 ?
Ag9 S3 Ag6 74.16(11) . . ?
Ag9 S3 Ag10 129.45(17) . . ?
Ag9 S3 Ag12 84.5(2) . 2_766 ?
Ag10 S3 Ag6 73.51(12) . . ?
Ag10 S3 Ag12 83.0(2) . 2_766 ?
Ag15 S3 Ag6 136.6(3) 2_766 . ?
Ag15 S3 Ag9 75.2(3) 2_766 . ?
Ag15 S3 Ag10 104.5(3) 2_766 . ?
Ag18 S3 Ag6 137.3(4) 2_766 . ?
Ag18 S3 Ag9 90.1(4) 2_766 . ?
Ag18 S3 Ag10 88.2(4) 2_766 . ?
Ag19 S3 Ag6 134.9(6) 2_766 . ?
Ag19 S3 Ag9 107.3(4) 2_766 . ?
Ag19 S3 Ag10 72.2(6) 2_766 . ?
C48 S3 Ag6 117.5(9) . . ?
C48 S3 Ag9 115.5(9) . . ?
C48 S3 Ag10 113.6(9) . . ?
C48 S3 Ag12 117.9(9) . 2_766 ?
C48 S3 Ag15 103.2(10) . 2_766 ?
C48 S3 Ag18 105.1(10) . 2_766 ?
C48 S3 Ag19 102.6(10) . 2_766 ?
C100 S3 Ag6 99.2(15) . . ?
C100 S3 Ag9 107.9(12) . . ?
C100 S3 Ag10 114.8(12) . . ?
Ag1 S4 Ag1 180.0 2_766 . ?
Ag1 S4 Ag16 89.5(2) 2_766 . ?
Ag1 S4 Ag16 90.5(3) . . ?
Ag1 S4 Ag16 89.5(2) . 2_766 ?
Ag1 S4 Ag16 90.5(3) 2_766 2_766 ?
Ag1 S4 Ag18 90.71(18) . 2_766 ?
Ag1 S4 Ag18 89.29(19) 2_766 2_766 ?
Ag1 S4 Ag18 89.29(19) . . ?
Ag1 S4 Ag18 90.71(19) 2_766 . ?
Ag11 S4 Ag1 90.56(16) . 2_766 ?
Ag11 S4 Ag1 90.56(16) 2_766 . ?
Ag11 S4 Ag1 89.44(16) 2_766 2_766 ?
Ag11 S4 Ag1 89.44(16) . . ?
Ag11 S4 Ag11 180.0 . 2_766 ?
Ag11 S4 Ag14 45.2(4) . 2_766 ?
Ag11 S4 Ag14 134.8(4) 2_766 2_766 ?
Ag11 S4 Ag16 132.0(5) . 2_766 ?
Ag11 S4 Ag16 48.0(5) 2_766 2_766 ?
Ag11 S4 Ag18 90.7(4) 2_766 2_766 ?
Ag11 S4 Ag18 89.3(4) . 2_766 ?
Ag12 S4 Ag1 87.96(16) . . ?
Ag12 S4 Ag1 92.05(16) 2_766 . ?
Ag12 S4 Ag1 92.05(16) . 2_766 ?
Ag12 S4 Ag1 87.95(16) 2_766 2_766 ?
Ag12 S4 Ag11 90.5(4) . . ?
Ag12 S4 Ag11 89.5(4) 2_766 . ?
Ag12 S4 Ag11 90.5(4) 2_766 2_766 ?
Ag12 S4 Ag11 89.5(4) . 2_766 ?
Ag12 S4 Ag12 180.0 . 2_766 ?
Ag12 S4 Ag14 135.6(3) . 2_766 ?
Ag12 S4 Ag14 44.4(3) 2_766 2_766 ?
Ag12 S4 Ag16 42.6(4) 2_766 2_766 ?
Ag12 S4 Ag16 137.4(4) . 2_766 ?
Ag12 S4 Ag18 178.7(3) . 2_766 ?
Ag12 S4 Ag18 1.3(3) 2_766 2_766 ?
Ag14 S4 Ag1 90.80(16) . . ?
Ag14 S4 Ag1 89.21(16) 2_766 . ?
Ag14 S4 Ag14 180.0 2_766 . ?
Ag14 S4 Ag16 86.8(4) . . ?
Ag14 S4 Ag16 93.2(4) 2_766 . ?
Ag16 S4 Ag16 180.0(6) 2_766 . ?
Ag18 S4 Ag18 180.0 2_766 . ?
Ag7 S5 Ag5 74.15(12) . . ?
Ag7 S5 Ag8 128.79(17) . . ?
Ag7 S5 Ag19 106.7(4) . . ?
Ag8 S5 Ag5 73.16(12) . . ?
Ag8 S5 Ag19 74.5(6) . . ?
Ag12 S5 Ag5 125.2(2) . . ?
Ag12 S5 Ag7 83.9(2) . . ?
Ag12 S5 Ag8 84.0(2) . . ?
Ag15 S5 Ag5 138.3(3) . . ?
Ag15 S5 Ag7 75.7(3) . . ?
Ag15 S5 Ag8 105.6(3) . . ?
Ag18 S5 Ag5 139.0(4) . . ?
Ag18 S5 Ag7 89.9(4) . . ?
Ag18 S5 Ag8 89.7(4) . . ?
Ag19 S5 Ag5 137.2(5) . . ?
C50 S5 Ag5 108.9(12) . . ?
C50 S5 Ag7 113.7(9) . . ?
C50 S5 Ag8 113.7(9) . . ?
C50 S5 Ag12 125.9(12) . . ?
C50 S5 Ag15 109.2(12) . . ?
C50 S5 Ag18 112.1(12) . . ?
C50 S5 Ag19 109.3(12) . . ?
C13 O9 Ag8 119(2) . . ?
C13 O10 Ag5 131(2) . . ?
O9 C13 O10 130(2) . . ?
O9 C13 C14 115.5(15) . . ?
O10 C13 C14 114.7(14) . . ?
F21 C14 C13 115.0(18) . . ?
F21 C14 C15 101.4(17) . . ?
F22 C14 F21 105.9(18) . . ?
F22 C14 C13 112.3(19) . . ?
F22 C14 C15 101.0(17) . . ?
C15 C14 C13 119.4(16) . . ?
F23 C15 C14 105.5(14) . . ?
F24 C15 F23 109.6(15) . . ?
F24 C15 C14 109.7(15) . . ?
F25 C15 F23 110.3(15) . . ?
F25 C15 F24 111.9(15) . . ?
F25 C15 C14 109.6(15) . . ?
C4 O3 Ag2 112.8(16) . . ?
C4 O4 Ag4 118.9(15) . . ?
O3 C4 O4 133.8(19) . . ?
O3 C4 C5 111.8(15) . . ?
O4 C4 C5 114.4(16) . . ?
F6 C5 F7 100.9(16) . . ?
F6 C5 C4 116.5(18) . . ?
F6 C5 C6 103.5(15) . . ?
F7 C5 C4 113.0(15) . . ?
F7 C5 C6 103.6(15) . . ?
C6 C5 C4 117.3(16) . . ?
F8 C6 C5 102.6(15) . . ?
F9 C6 F8 108.1(17) . . ?
F9 C6 C5 112.5(16) . . ?
F10 C6 F8 115.7(18) . . ?
F10 C6 F9 107.6(16) . . ?
F10 C6 C5 110.5(16) . . ?
C7 O5 Ag2 119.0(18) . . ?
C7 O6 Ag6 119.4(19) . . ?
O5 C7 O6 127(2) . . ?
O5 C7 C8 113.3(18) . . ?
O6 C7 C8 112.1(18) . . ?
F11 C8 C7 114.7(16) . . ?
F11 C8 C9 98.8(15) . . ?
F12 C8 F11 108.3(17) . . ?
F12 C8 C7 115.7(17) . . ?
F12 C8 C9 103.6(16) . . ?
C9 C8 C7 113.9(17) . . ?
F13 C9 C8 98.5(15) . . ?
F14 C9 F13 110.8(18) . . ?
F14 C9 C8 115.3(18) . . ?
F15 C9 F13 116.4(19) . . ?
F15 C9 F14 108.0(17) . . ?
F15 C9 C8 107.7(16) . . ?
C10 O7 Ag2 125.6(19) . . ?
C10 O8 Ag6 120.7(19) . . ?
O7 C10 O8 126(3) . . ?
O7 C10 C11 113.4(19) . . ?
O8 C10 C11 114.3(19) . . ?
F16 C11 F17 106.8(17) . . ?
F16 C11 C10 117.3(16) . . ?
F16 C11 C12 100.7(15) . . ?
F17 C11 C10 117.7(18) . . ?
F17 C11 C12 102.2(16) . . ?
C12 C11 C10 109.8(17) . . ?
F18 C12 C11 100.0(16) . . ?
F19 C12 F18 115.2(18) . . ?
F19 C12 C11 106.7(17) . . ?
F20 C12 F18 114.1(18) . . ?
F20 C12 F19 111.0(18) . . ?
F20 C12 C11 108.8(17) . . ?
C16 O11 Ag7 116(2) . . ?
C16 O12 Ag9 163(3) . 2_766 ?
O11 C16 C17 117(2) . . ?
O12 C16 O11 126(2) . . ?
O12 C16 C17 115(2) . . ?
F26 C17 F27 105.5(18) . . ?
F26 C17 C16 116.7(17) . . ?
F26 C17 C18 101.4(16) . . ?
F27 C17 C16 113.6(19) . . ?
F27 C17 C18 101.4(16) . . ?
C18 C17 C16 116.3(19) . . ?
F28 C18 C17 105.3(17) . . ?
F29 C18 F28 109.9(19) . . ?
F29 C18 C17 112.3(18) . . ?
F30 C18 F28 112.2(19) . . ?
F30 C18 F29 110.1(19) . . ?
F30 C18 C17 107.0(17) . . ?
C19 O13 Ag7 167(3) . . ?
O13 C19 O14 128(3) . . ?
O13 C19 C20 114(2) . . ?
O14 C19 C20 115(2) . . ?
F31 C20 C19 117.0(19) . . ?
F31 C20 C21 98.9(17) . . ?
F32 C20 F31 105.9(19) . . ?
F32 C20 C19 114.5(19) . . ?
F32 C20 C21 102.2(17) . . ?
C21 C20 C19 116(2) . . ?
F33 C21 C20 103.3(18) . . ?
F34 C21 F33 112(2) . . ?
F34 C21 C20 109.2(18) . . ?
F35 C21 F33 112(2) . . ?
F35 C21 F34 112(2) . . ?
F35 C21 C20 108.6(19) . . ?
C22 O15 Ag10 111.7(15) . . ?
C22 O16 Ag8 158.7(18) . 2_766 ?
O15 C22 O16 127(2) . . ?
O15 C22 C23 116.1(17) . . ?
O16 C22 C23 114.3(17) . . ?
F36 C23 C22 114.6(15) . . ?
F36 C23 C24 99.0(14) . . ?
F37 C23 F36 105.6(16) . . ?
F37 C23 C22 115.5(18) . . ?
F37 C23 C24 105.0(15) . . ?
C24 C23 C22 115.3(17) . . ?
F38 C24 C23 104.2(16) . . ?
F39 C24 F38 106.7(16) . . ?
F39 C24 C23 113.5(17) . . ?
F40 C24 F38 117.1(18) . . ?
F40 C24 F39 111.6(17) . . ?
F40 C24 C23 103.8(15) . . ?
O17 C25 C26 116(2) . . ?
O18 C25 O17 128(3) . . ?
O18 C25 C26 116(2) . . ?
F41 C26 C25 116(2) . . ?
F41 C26 C27 100.3(19) . . ?
F42 C26 F41 107(2) . . ?
F42 C26 C25 117(2) . . ?
F42 C26 C27 99.6(19) . . ?
C27 C26 C25 114.9(19) . . ?
F43 C27 C26 102.9(19) . . ?
F44 C27 F43 108(2) . . ?
F44 C27 C26 112(2) . . ?
F45 C27 F43 115(2) . . ?
F45 C27 F44 114(2) . . ?
F45 C27 C26 104.4(19) . . ?
C7AA O0AA Ag5 124(2) . . ?
C1 O1 Ag3 123.2(16) . . ?
C1 O2 Ag2 115.9(17) . . ?
C54 O3AA Ag10 166(3) . . ?
C31 O4AA Ag9 122(3) . . ?
C4AA O23 Ag7 122(2) . . ?
C3AA N2 C29 129(4) . . ?
C4AA N2 C3AA 113(3) . . ?
C4AA N2 C29 117(3) . . ?
C31 N8 C44 122(3) . . ?
C31 N8 C53 123(3) . . ?
C53 N8 C44 114(4) . . ?
C7AA N10 C0AA 121(2) . . ?
C7AA N10 C55 123(2) . . ?
C55 N10 C0AA 116(2) . . ?
C1BA N38 C54 123(2) . . ?
C1BA N38 C66 124(2) . . ?
C54 N38 C66 113(2) . . ?
O1 C1 C2 114.3(16) . . ?
O2 C1 O1 128(2) . . ?
O2 C1 C2 116.6(16) . . ?
C5AA C1AA S1 112(2) . . ?
C5AA C1AA C8AA 108(3) . . ?
C8AA C1AA S1 109(2) . . ?
C9AA C1AA S1 110(2) . . ?
C34 C1AA S1 111(3) . . ?
C34 C1AA C9AA 128(4) . . ?
F1 C2 C1 116.8(14) . . ?
F1 C2 C3 100.8(10) . . ?
F2 C2 F1 105.0(11) . . ?
F2 C2 C1 115.6(15) . . ?
F2 C2 C3 101.4(10) . . ?
C3 C2 C1 115.1(15) . . ?
C39 C2AA S2 110.1(19) . . ?
C79 C2AA S2 112(2) . . ?
C79 C2AA C39 136(3) . . ?
F3 C3 C2 109.7(10) . . ?
F4 C3 F3 108.6(10) . . ?
F4 C3 C2 111.3(10) . . ?
F5 C3 F3 109.6(10) . . ?
F5 C3 F4 108.3(10) . . ?
F5 C3 C2 109.4(10) . . ?
O23 C4AA N2 108(3) . . ?
O0AA C7AA N10 124(3) . . ?
O4AA C31 N8 109(4) . . ?
C63 C48 S3 112(2) . . ?
C77 C48 S3 106(2) . . ?
C77 C48 C63 102(2) . . ?
C69 C50 S5 107.6(19) . . ?
C69 C50 C92 115(3) . . ?
C92 C50 S5 110(2) . . ?
O3AA C54 N38 116(3) . . ?
C6AA C100 S3 107(3) . . ?
C80 C100 S3 103(3) . . ?
C80 C100 C6AA 110(4) . . ?
C35 N33 C56 118(2) . . ?
C35 N33 C116 126(2) . . ?
C116 N33 C56 116(2) . . ?
O43 C35 N33 103(3) . . ?
C35 O43 Ag8 115(3) . . ?
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
Ag2 O3 C4 O4 -26(6) . . . . ?
Ag2 O3 C4 C5 153.9(17) . . . . ?
Ag2 O5 C7 O6 -37(6) . . . . ?
Ag2 O5 C7 C8 176.2(18) . . . . ?
Ag2 O7 C10 O8 23(6) . . . . ?
Ag2 O7 C10 C11 174(2) . . . . ?
Ag2 O2 C1 O1 38(5) . . . . ?
Ag2 O2 C1 C2 -154.5(18) . . . . ?
Ag3 S1 C1AA C5AA -114(2) . . . . ?
Ag3 S1 C1AA C8AA 127(2) . . . . ?
Ag3 S1 C1AA C9AA -73(3) . . . . ?
Ag3 S1 C1AA C34 74(3) . . . . ?
Ag3 O1 C1 O2 -19(6) . . . . ?
Ag3 O1 C1 C2 174.1(16) . . . . ?
Ag4 S2 C2AA C39 -119(2) . . . . ?
Ag4 S2 C2AA C79 47(3) . . . . ?
Ag4 O4 C4 O3 -4(6) . . . . ?
Ag4 O4 C4 C5 176.1(17) . . . . ?
Ag5 S5 C50 C69 -120(2) . . . . ?
Ag5 S5 C50 C92 114(2) . . . . ?
Ag5 O10 C13 O9 7(5) . . . . ?
Ag5 O10 C13 C14 -169(3) . . . . ?
Ag5 O0AA C7AA N10 -157(2) . . . . ?
Ag6 S3 C48 C63 -48(3) . . . . ?
Ag6 S3 C48 C77 62(2) . . . . ?
Ag6 S3 C100 C6AA 126(3) . . . . ?
Ag6 S3 C100 C80 -118(3) . . . . ?
Ag6 O6 C7 O5 39(5) . . . . ?
Ag6 O6 C7 C8 -173.8(19) . . . . ?
Ag6 O8 C10 O7 -20(6) . . . . ?
Ag6 O8 C10 C11 -171(2) . . . . ?
Ag7 S1 C1AA C5AA -34(3) . . . . ?
Ag7 S1 C1AA C8AA -153(2) . . . . ?
Ag7 S1 C1AA C9AA 6(4) . . . . ?
Ag7 S1 C1AA C34 154(3) . . . . ?
Ag7 S5 C50 C69 160(2) . . . . ?
Ag7 S5 C50 C92 34(3) . . . . ?
Ag7 O11 C16 O12 25(7) . . . . ?
Ag7 O11 C16 C17 -168(2) . . . . ?
Ag7 O13 C19 O14 -167(14) . . . . ?
Ag7 O13 C19 C20 32(19) . . . . ?
Ag7 O23 C4AA N2 -169(2) . . . . ?
Ag8 S2 C2AA C39 161(2) . . . . ?
Ag8 S2 C2AA C79 -33(3) . . . . ?
Ag8 S5 C50 C69 -40(3) . . . . ?
Ag8 S5 C50 C92 -166(2) . . . . ?
Ag8 O9 C13 O10 6(4) . . . . ?
Ag8 O9 C13 C14 -178(2) . . . . ?
Ag8 O16 C22 O15 -165(5) 2_766 . . . ?
Ag8 O16 C22 C23 -2(9) 2_766 . . . ?
Ag8 O18 C25 O17 -53(4) 2_766 . . . ?
Ag8 O18 C25 C26 127(3) 2_766 . . . ?
Ag9 S2 C2AA C39 -38(3) . . . . ?
Ag9 S2 C2AA C79 127(3) . . . . ?
Ag9 S3 C48 C63 -133(2) . . . . ?
Ag9 S3 C48 C77 -23(2) . . . . ?
Ag9 S3 C100 C6AA 49(4) . . . . ?
Ag9 S3 C100 C80 165(3) . . . . ?
Ag9 O12 C16 O11 -156(9) 2_766 . . . ?
Ag9 O12 C16 C17 37(14) 2_766 . . . ?
Ag9 O14 C19 O13 2(8) 2_766 . . . ?
Ag9 O14 C19 C20 163(2) 2_766 . . . ?
Ag9 O4AA C31 N8 164(2) . . . . ?
Ag10 S1 C1AA C5AA 165(2) . . . . ?
Ag10 S1 C1AA C8AA 46(3) . . . . ?
Ag10 S1 C1AA C9AA -155(3) . . . . ?
Ag10 S1 C1AA C34 -7(3) . . . . ?
Ag10 S3 C48 C63 35(3) . . . . ?
Ag10 S3 C48 C77 145(2) . . . . ?
Ag10 S3 C100 C6AA -158(3) . . . . ?
Ag10 S3 C100 C80 -42(4) . . . . ?
Ag10 O15 C22 O16 -12(5) . . . . ?
Ag10 O15 C22 C23 -174.4(19) . . . . ?
Ag10 O3AA C54 N38 -71(12) . . . . ?
Ag11 S1 C1AA C5AA 68(3) . . . . ?
Ag11 S1 C1AA C8AA -51(3) . . . . ?
Ag11 S2 C2AA C39 61(3) 2_766 . . . ?
Ag11 S2 C2AA C79 -133(2) 2_766 . . . ?
Ag12 S3 C48 C63 129(2) 2_766 . . . ?
Ag12 S3 C48 C77 -120(2) 2_766 . . . ?
Ag12 S5 C50 C69 60(3) . . . . ?
Ag12 S5 C50 C92 -66(3) . . . . ?
Ag13 S1 C1AA C9AA 96(3) . . . . ?
Ag13 S1 C1AA C34 -116(3) . . . . ?
Ag13 S2 C2AA C39 51(3) 2_766 . . . ?
Ag13 S2 C2AA C79 -144(3) 2_766 . . . ?
Ag15 S3 C100 C6AA -33(4) 2_766 . . . ?
Ag15 S3 C100 C80 83(3) 2_766 . . . ?
Ag15 S5 C50 C69 77(3) . . . . ?
Ag15 S5 C50 C92 -49(3) . . . . ?
Ag17 S2 C2AA C39 69(3) 2_766 . . . ?
Ag17 S2 C2AA C79 -125(3) 2_766 . . . ?
Ag18 S5 C50 C69 60(3) . . . . ?
Ag18 S5 C50 C92 -66(3) . . . . ?
Ag19 S5 C50 C69 41(3) . . . . ?
Ag19 S5 C50 C92 -85(3) . . . . ?
F21 C14 C15 F23 167(2) . . . . ?
F21 C14 C15 F24 -75(2) . . . . ?
F21 C14 C15 F25 48(2) . . . . ?
F22 C14 C15 F23 58(2) . . . . ?
F22 C14 C15 F24 176(2) . . . . ?
F22 C14 C15 F25 -61(2) . . . . ?
O9 C13 C14 F21 151(3) . . . . ?
O9 C13 C14 F22 -88(3) . . . . ?
O9 C13 C14 C15 30(3) . . . . ?
O10 C13 C14 F21 -32(3) . . . . ?
O10 C13 C14 F22 89(3) . . . . ?
O10 C13 C14 C15 -153(3) . . . . ?
C13 C14 C15 F23 -66(2) . . . . ?
C13 C14 C15 F24 52(2) . . . . ?
C13 C14 C15 F25 175(2) . . . . ?
F1 C2 C3 F3 -169.7(13) . . . . ?
F1 C2 C3 F4 -49.6(14) . . . . ?
F1 C2 C3 F5 70.1(14) . . . . ?
F2 C2 C3 F3 -61.8(14) . . . . ?
F2 C2 C3 F4 58.3(13) . . . . ?
F2 C2 C3 F5 177.9(13) . . . . ?
F6 C5 C6 F8 174.7(17) . . . . ?
F6 C5 C6 F9 59(2) . . . . ?
F6 C5 C6 F10 -61(2) . . . . ?
F7 C5 C6 F8 69.7(19) . . . . ?
F7 C5 C6 F9 -46(2) . . . . ?
F7 C5 C6 F10 -166.4(19) . . . . ?
O3 C4 C5 F6 -101(3) . . . . ?
O3 C4 C5 F7 16(4) . . . . ?
O3 C4 C5 C6 136(3) . . . . ?
O4 C4 C5 F6 80(3) . . . . ?
O4 C4 C5 F7 -164(3) . . . . ?
O4 C4 C5 C6 -44(4) . . . . ?
C4 C5 C6 F8 -56(2) . . . . ?
C4 C5 C6 F9 -171(2) . . . . ?
C4 C5 C6 F10 68(2) . . . . ?
F11 C8 C9 F13 -54.9(19) . . . . ?
F11 C8 C9 F14 63(2) . . . . ?
F11 C8 C9 F15 -176(2) . . . . ?
F12 C8 C9 F13 -166.2(18) . . . . ?
F12 C8 C9 F14 -48(2) . . . . ?
F12 C8 C9 F15 72(2) . . . . ?
O5 C7 C8 F11 -8(4) . . . . ?
O5 C7 C8 F12 119(3) . . . . ?
O5 C7 C8 C9 -121(3) . . . . ?
O6 C7 C8 F11 -160(3) . . . . ?
O6 C7 C8 F12 -33(4) . . . . ?
O6 C7 C8 C9 87(3) . . . . ?
C7 C8 C9 F13 67.2(19) . . . . ?
C7 C8 C9 F14 -174.8(18) . . . . ?
C7 C8 C9 F15 -54(2) . . . . ?
F16 C11 C12 F18 69.2(19) . . . . ?
F16 C11 C12 F19 -170.6(19) . . . . ?
F16 C11 C12 F20 -51(2) . . . . ?
F17 C11 C12 F18 179.1(19) . . . . ?
F17 C11 C12 F19 -61(2) . . . . ?
F17 C11 C12 F20 59(2) . . . . ?
O7 C10 C11 F16 5(4) . . . . ?
O7 C10 C11 F17 -125(3) . . . . ?
O7 C10 C11 C12 119(3) . . . . ?
O8 C10 C11 F16 159(3) . . . . ?
O8 C10 C11 F17 30(4) . . . . ?
O8 C10 C11 C12 -87(4) . . . . ?
C10 C11 C12 F18 -55.2(19) . . . . ?
C10 C11 C12 F19 65(2) . . . . ?
C10 C11 C12 F20 -175.1(19) . . . . ?
F26 C17 C18 F28 80(2) . . . . ?
F26 C17 C18 F29 -39(2) . . . . ?
F26 C17 C18 F30 -160(2) . . . . ?
F27 C17 C18 F28 -171(2) . . . . ?
F27 C17 C18 F29 69(2) . . . . ?
F27 C17 C18 F30 -52(2) . . . . ?
O11 C16 C17 F26 -170(4) . . . . ?
O11 C16 C17 F27 67(5) . . . . ?
O11 C16 C17 C18 -50(5) . . . . ?
O12 C16 C17 F26 -2(5) . . . . ?
O12 C16 C17 F27 -125(4) . . . . ?
O12 C16 C17 C18 118(4) . . . . ?
C16 C17 C18 F28 -47(2) . . . . ?
C16 C17 C18 F29 -167(2) . . . . ?
C16 C17 C18 F30 72(2) . . . . ?
F31 C20 C21 F33 -174(2) . . . . ?
F31 C20 C21 F34 66(2) . . . . ?
F31 C20 C21 F35 -56(3) . . . . ?
F32 C20 C21 F33 77(2) . . . . ?
F32 C20 C21 F34 -42(3) . . . . ?
F32 C20 C21 F35 -164(2) . . . . ?
O13 C19 C20 F31 8(5) . . . . ?
O13 C19 C20 F32 132(4) . . . . ?
O13 C19 C20 C21 -109(4) . . . . ?
O14 C19 C20 F31 -156(4) . . . . ?
O14 C19 C20 F32 -31(5) . . . . ?
O14 C19 C20 C21 88(5) . . . . ?
C19 C20 C21 F33 -48(2) . . . . ?
C19 C20 C21 F34 -168(2) . . . . ?
C19 C20 C21 F35 71(3) . . . . ?
F36 C23 C24 F38 70.6(18) . . . . ?
F36 C23 C24 F39 -45(2) . . . . ?
F36 C23 C24 F40 -166.4(17) . . . . ?
F37 C23 C24 F38 179.5(17) . . . . ?
F37 C23 C24 F39 64(2) . . . . ?
F37 C23 C24 F40 -57.5(19) . . . . ?
O15 C22 C23 F36 176(3) . . . . ?
O15 C22 C23 F37 53(4) . . . . ?
O15 C22 C23 C24 -70(4) . . . . ?
O16 C22 C23 F36 12(4) . . . . ?
O16 C22 C23 F37 -112(3) . . . . ?
O16 C22 C23 C24 126(3) . . . . ?
C22 C23 C24 F38 -52(2) . . . . ?
C22 C23 C24 F39 -167.8(19) . . . . ?
C22 C23 C24 F40 71(2) . . . . ?
F41 C26 C27 F43 180(3) . . . . ?
F41 C26 C27 F44 64(3) . . . . ?
F41 C26 C27 F45 -59(3) . . . . ?
F42 C26 C27 F43 71(3) . . . . ?
F42 C26 C27 F44 -45(3) . . . . ?
F42 C26 C27 F45 -168(3) . . . . ?
O17 C25 C26 F41 55(4) . . . . ?
O17 C25 C26 F42 -177(4) . . . . ?
O17 C25 C26 C27 -61(3) . . . . ?
O18 C25 C26 F41 -124(4) . . . . ?
O18 C25 C26 F42 3(4) . . . . ?
O18 C25 C26 C27 120(3) . . . . ?
C25 C26 C27 F43 -56(3) . . . . ?
C25 C26 C27 F44 -171(3) . . . . ?
C25 C26 C27 F45 65(3) . . . . ?
O1 C1 C2 F1 164(3) . . . . ?
O1 C1 C2 F2 39(3) . . . . ?
O1 C1 C2 C3 -79(3) . . . . ?
O2 C1 C2 F1 -5(4) . . . . ?
O2 C1 C2 F2 -130(3) . . . . ?
O2 C1 C2 C3 113(3) . . . . ?
C0AA N10 C7AA O0AA 2(3) . . . . ?
C1 C2 C3 F3 63.8(14) . . . . ?
C1 C2 C3 F4 -176.1(14) . . . . ?
C1 C2 C3 F5 -56.5(14) . . . . ?
C1BA N38 C54 O3AA 1(3) . . . . ?
C3AA N2 C4AA O23 -179(2) . . . . ?
C29 N2 C4AA O23 4(4) . . . . ?
C44 N8 C31 O4AA 0(3) . . . . ?
C53 N8 C31 O4AA 175(3) . . . . ?
C55 N10 C7AA O0AA -179(2) . . . . ?
C66 N38 C54 O3AA -179(2) . . . . ?
N33 C35 O43 Ag8 166(3) . . . . ?
C56 N33 C35 O43 -175(3) . . . . ?
C116 N33 C35 O43 2(3) . . . . ?
_smtbx_masks_special_details ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.415 0.080 0.383 15.5 2.9 ?
2 0.585 0.920 0.617 15.5 2.4 ?
_shelx_res_file
;
TITL ag24-c2f5_a.res in P-1
ag24-c2f5.res
created by SHELXL-2016/6 at 17:16:24 on 08-Mar-2022
REM Old TITL Ag24-C2F5 in P-1
REM SHELXT solution in P-1
REM R1 0.267, Rweak 0.050, Alpha 0.101, Orientation as input
REM Formula found by SHELXT: C60 Ag20 S13 O20
CELL 1.54184 14.9116 16.3962 18.2438 97.091 112.841 104.162
ZERR 1 0.0003 0.0002 0.0003 0.001 0.002 0.001
LATT 1
SFAC C H Ag F N O S
UNIT 62 77 24 50 5 25 9
EQIV $1 2-X,1-Y,1-Z
DFIX 1.2 O6 C7 O5 C7
DFIX 1.51 0.01 C8 C7
DFIX 1.51 0.01 C8 C9
DFIX 1.85 S1 C1AA
DFIX 1.85 S5 C50
DFIX 1.53 0.01 C69 C50 C92 C50
DFIX 1.53 0.01 C39 C2AA C79 C2AA
DFIX 1.45 N10 C0AA N10 C55
DFIX 1.4 C7AA N10
DFIX 1.2 C7AA O0AA
DFIX 1.2 C31 O4AA
DFIX 1.45 N8 C44 N8 C53
DFIX 1.2 O9 C13 O10 C13
DFIX 1.5 0.01 C14 C13
DFIX 1.5 C15 C14
DFIX 1.2 O3AA C54
DFIX 1.45 C54 N38
DFIX 1.2 O4 C4 O3 C4
DFIX 1.51 0.01 C4 C5
DFIX 1.4 N2 C4AA
DFIX 1.2 O23 C4AA
DFIX 2.5 O23 Ag7
DFIX 1.85 0.01 S3 C48
DFIX 1.53 0.01 C80 C48
DFIX 1.85 S3 C48 S3 C100
DFIX 1.53 0.01 C77 C48 C6AA C100 C63 C48 C80 C100
DFIX 1.53 0.01 C1AA C5AA C1AA C34
DFIX 1.53 0.01 C8AA C1AA C9AA C1AA
DFIX 1.2 O16 C22 O15 C22
DFIX 1.51 0.01 C23 C22
DFIX 2.3 O18 Ag8_$1
DFIX 1.2 O2 C1 O1 C1
DFIX 1.51 0.01 C3 F4 C3 F5 C3 F3 C3 C2
DFIX 1.4 0.01 F2 C2 F1 C2 F3 C3 F4 C3 F5 C3
DFIX 1.2 C35 O43
DFIX 1.45 N38 C66
DFIX 1.45 N38 C1BA
DFIX 2 H66c F3
DFIX 1.45 N2 C3AA N2 C29
DFIX 1.45 0.01 N33 C116 N33 C35 N33 C56
SADI C14 O9 C14 O10
SADI C14 F25 C14 F24 C14 F23
SADI F25 F24 F25 F23 F24 F23
SADI O5 C7 O6 C7 O8 C10 O7 C10
SADI C3 F1 C3 F2 F1 F2
SADI F4 F5 F4 F3 F5 F3
SADI C2 F5 F3 C2 C2 F4
DANG 2.4 C63 C77
DANG 2.4 C7AA C55
DANG 2.4 C0AA C55
DANG 2.4 C0AA C7AA
DANG 2.2 O10 O9
DANG 2.2 F21 F22
DANG 2.2 N2 O23
DANG 2.5 F4 C2
DANG 2.4 C54 C66
DANG 2.4 C1BA C66
DANG 2.4 C54 C1BA
DANG 2.4 C116 C35
DANG 2.4 O23 C29
DANG 2.4 C56 C35
DANG 2.4 C116 C56
FLAT O0AA N10 C0AA C7AA C55
FLAT O9 O10 C13 C14
FLAT O4AA N8 C31 C44 C53
FLAT O18 C25 O17 C26
FLAT O3AA N38 C1BA C54 C66
FLAT O23 N2 C3AA C4AA C29
FLAT O43 C35 N33 C56 C116
DELU F21 > C15
DELU S3 C6AA C48 C63 C77 C80 C100
DELU C1AA C5AA C8AA C9AA C34
SIMU 0.01 0.01 2 C50 C69 C92
SIMU 0.01 0.01 2 S2 C2AA C39 C79
SIMU 0.01 0.01 3 Ag5 O0AA N10 C0AA C7AA C55
SIMU 0.01 0.01 3 Ag9 O4AA N8 C31 C44 C53
SIMU 0.01 0.01 3 Ag6 F16 > C12
SIMU 0.01 0.01 3 Ag2 F11 > O5 C7 > C9
SIMU 0.01 0.01 3 F6 > C6
SIMU 0.01 0.01 3 Ag2 Ag6 F11 > C12
SIMU 0.01 0.01 3 Ag7 F26 > C18
SIMU 0.01 0.01 3 Ag7 F26 > C21
SIMU 0.01 0.01 3 Ag4 O4 F10 C6 F8 F9 F7 C5 F6 C4 O3 Ag2
SIMU 0.01 0.01 3 F36 F37 F38 F39 F40 O16 C22 C23 C24 F41 F42 F43 F44 F45 =
O18 C25 C26 C27 O15 O17 AG10
SIMU 0.01 0.01 3 Ag2 Ag3 F1 > F5 O1 O2 C1 C2 C3
SIMU 0.01 0.01 3 Ag10 O3AA N38 C1BA C54 C66
SIMU 0.01 0.01 3 Ag7 O23 N2 C3AA C4AA C29
SIMU 0.01 0.01 3 C116 N33 C56 C35 O43 Ag8
ISOR 0.01 0.02 Ag19 Ag12 Ag18 Ag15 Ag14
ISOR 0.01 0.02 Ag15 Ag14 Ag16 Ag12 Ag13 Ag11
ISOR 0.01 0.02 Ag16 Ag11 Ag13 Ag17
ISOR 0.01 0.02 C0AA N10 C55 C7AA O0AA
ISOR 0.01 0.02 C14 F21 C15 F24 F25 F23 F22 O9 C13 O10
ISOR 0.01 0.02 F11 F12 F13 F14 F15 O5 O6 C7 C8 C9 F16 F17 F18 F19 F20 O7 =
C10 C11 C12 O8
ISOR 0.01 0.02 O3 O4 C4 C5 C6 F6 F7 F9 F10 F8
ISOR 0.01 0.02 O3 O4 C4 C5 C6 F6 F7 F8 F9 F10
ISOR 0.01 0.02 C69 C50 C92
ISOR 0.01 0.02 C2AA C79 C39
ISOR 0.01 0.02 C6AA C77 C100 C48 C63 C80
ISOR 0.01 0.02 C5AA C1AA C34
ISOR 0.01 0.02 C8AA C9AA
ISOR 0.01 0.02 F26 F27 F28 F29 F30 O11 O12 C16 C17 C18 F31 F32 F33 F34 F35 =
O13 O14 C19 C20 C21
ISOR 0.01 0.02 F36 F37 F38 F39 F40 O15 O16 C22 C23 C24 F41 F42 F43 F44 F45 =
O17 O18 C25 C26 C27
ISOR 0.01 0.02 O2 O1 C1 F1 F2 F5 F3 C2 C3 F4
ISOR 0.01 0.02 C29 N2 C3AA C4AA O23
L.S. 20
PLAN 20
SIZE 0.06 0.07 0.08
list 4
MORE -1
CONF
ABIN
fmap 2
ACTA
REM
REM
REM
WGHT 0.196000 35.863800
FVAR 0.14345 0.50757 0.60406 0.65813 0.70795 0.54535
AG1 3 0.906640 0.376865 0.374630 11.00000 0.06267 0.05084 =
0.04605 0.00083 0.01485 0.01356
AG2 3 0.765671 0.186291 0.172886 11.00000 0.09191 0.05993 =
0.05401 -0.00370 0.01345 0.02271
AG3 3 0.884152 0.198761 0.336480 11.00000 0.08945 0.05841 =
0.05590 0.00134 0.01646 0.02232
AG4 3 0.782834 0.360169 0.208687 11.00000 0.08953 0.05938 =
0.05154 0.00298 0.01440 0.02551
AG5 3 0.707955 0.249289 0.291856 11.00000 0.07196 0.06193 =
0.06485 -0.00190 0.01688 0.00954
AG6 3 0.959072 0.308871 0.252323 11.00000 0.08690 0.06927 =
0.05691 -0.00106 0.02404 0.02488
AG7 3 0.828382 0.254324 0.473929 11.00000 0.09521 0.10057 =
0.09019 0.04002 0.04795 0.03679
AG8 3 0.706666 0.436440 0.322993 11.00000 0.08713 0.09205 =
0.10326 0.03025 0.04275 0.04269
AG9 3 0.989088 0.502358 0.272536 11.00000 0.09483 0.08944 =
0.10833 0.04682 0.04685 0.03538
AG10 3 1.110536 0.320289 0.425520 11.00000 0.08418 0.12021 =
0.09808 0.05291 0.03877 0.04893
PART 1
AG11 3 1.066131 0.401922 0.579618 10.35000 0.11228 0.06715 =
0.06829 0.00105 0.02311 0.01802
AG12 3 0.854319 0.464289 0.523155 10.35000 0.07425 0.10108 =
0.07226 -0.00948 0.03335 0.01004
PART 0
PART 2
AG13 3 1.052708 0.370260 0.601776 10.35000 0.15770 0.08795 =
0.08768 -0.02220 0.01862 0.03279
PART 0
PART 3
AG14 3 0.846060 0.546564 0.464998 10.15000 0.07359 0.06173 =
0.06538 -0.00160 0.00807 0.02806
PART 0
PART 2
AG15 3 0.835181 0.430738 0.558569 10.20000 0.10294 0.06678 =
0.07538 -0.00655 0.02813 -0.00133
PART 0
PART 3
AG16 3 0.931891 0.406657 0.580686 10.10000 0.10537 0.07148 =
0.05604 0.00680 0.04218 0.00640
PART 0
PART 4
AG17 3 1.100816 0.380595 0.596360 10.20000 0.11018 0.06775 =
0.05533 -0.00245 0.01407 0.02869
AG18 3 0.819476 0.458871 0.532161 10.20000 0.08381 0.06072 =
0.05137 0.00681 0.02290 0.02093
PART 0
PART 5
AG19 3 0.796670 0.491623 0.509940 10.10000 0.08747 0.06893 =
0.07608 -0.01115 0.01264 0.02943
PART 0
S1 7 1.002805 0.249447 0.491445 11.00000 0.08227 0.06118 =
0.05803 0.01580 0.02107 0.02825
S2 7 0.826571 0.521256 0.272218 11.00000 0.09049 0.05737 =
0.05722 0.01262 0.02055 0.03046
S3 7 1.121387 0.434454 0.345040 11.00000 0.06852 0.07876 =
0.06543 0.01420 0.02783 0.02237
S4 7 1.000000 0.500000 0.500000 10.50000 0.09284 0.07147 =
0.05862 -0.01134 0.01729 0.01380
S5 7 0.708333 0.338977 0.420143 11.00000 0.06009 0.08645 =
0.06896 0.00781 0.02523 0.01554
SAME 0.02 0.04 F1 F2 F3 F4 F5 O1 O2 C1 C2 C3
PART 1
F21 4 0.368179 0.204300 0.052778 10.50000 0.18223 0.19376 =
0.18837 0.01221 0.04738 0.09120
F22 4 0.322695 0.235606 0.153832 10.50000 0.17244 0.21519 =
0.20520 0.06016 0.07702 0.05084
F23 4 0.341282 0.390843 0.145118 10.50000 0.17527 0.22142 =
0.21978 0.01081 0.08852 0.09150
F24 4 0.406237 0.377652 0.048368 10.50000 0.18597 0.21847 =
0.17371 0.06446 0.07044 0.06487
F25 4 0.245000 0.287448 0.020625 10.50000 0.16012 0.21641 =
0.18389 0.04264 0.05834 0.07974
O9 6 0.531164 0.374845 0.222669 10.50000 0.15347 0.14927 =
0.14481 0.04482 0.06790 0.04235
O10 6 0.543695 0.247339 0.190544 10.50000 0.16308 0.17263 =
0.17195 0.03418 0.06725 0.06630
C13 1 0.500803 0.301293 0.184076 10.50000 0.16589 0.15962 =
0.16595 0.03720 0.06751 0.05811
C14 1 0.390605 0.269448 0.121023 10.50000 0.16308 0.16199 =
0.16338 0.03375 0.06295 0.05848
C15 1 0.343946 0.331673 0.080721 10.50000 0.16262 0.16368 =
0.17218 0.03094 0.06649 0.06197
PART 0
F1 4 0.697552 -0.129323 0.129359 10.75000 0.16599 0.13411 =
0.15390 0.02400 0.04811 0.04189
F3 4 0.964913 -0.049622 0.254934 10.75000 0.16598 0.13892 =
0.15448 0.02402 0.04972 0.04542
F2 4 0.788310 -0.119001 0.261686 10.75000 0.16547 0.13281 =
0.15218 0.02653 0.05033 0.04387
F4 4 0.853646 -0.179790 0.157464 10.75000 0.17010 0.14049 =
0.15852 0.02142 0.05061 0.04508
F5 4 0.872399 -0.049532 0.116626 10.75000 0.16935 0.14215 =
0.15687 0.02377 0.05336 0.04519
SAME 0.02 0.04 F1 F2 F3 F4 F5 O1 O2 C1 C2 C3
F6 4 0.632334 0.240775 -0.106322 10.75000 0.16280 0.15064 =
0.13292 0.03331 0.03875 0.04074
F7 4 0.499281 0.163081 -0.094711 10.75000 0.16028 0.14803 =
0.13398 0.03232 0.03186 0.04021
F8 4 0.464719 0.302952 -0.037390 10.75000 0.16427 0.15389 =
0.14047 0.03316 0.03134 0.04220
F9 4 0.459193 0.283126 -0.167746 10.75000 0.16671 0.15511 =
0.13941 0.03480 0.02958 0.04211
F10 4 0.597575 0.388026 -0.066268 10.75000 0.16224 0.14754 =
0.13441 0.03559 0.03129 0.04216
O3 6 0.626093 0.187147 0.053970 10.75000 0.13182 0.11880 =
0.10489 0.02517 0.03278 0.04369
O4 6 0.693806 0.329817 0.071098 10.75000 0.14056 0.12474 =
0.11162 0.03012 0.03309 0.04340
C4 1 0.640807 0.255413 0.033857 10.75000 0.14944 0.13872 =
0.12479 0.03236 0.03947 0.04293
C5 1 0.579088 0.243623 -0.057125 10.75000 0.15284 0.14295 =
0.12985 0.03280 0.03825 0.04347
C6 1 0.526535 0.307280 -0.082511 10.75000 0.15599 0.14592 =
0.13168 0.03350 0.03834 0.04310
SAME 0.02 0.04 F1 F2 F3 F4 F5 O1 O2 C1 C2 C3
PART 1
F11 4 0.864322 0.123499 -0.055052 21.00000 0.12521 0.11926 =
0.11149 0.01039 0.04411 0.03612
F12 4 0.986299 0.256057 -0.007855 21.00000 0.12372 0.11916 =
0.11131 0.01168 0.04441 0.03700
F13 4 0.960047 0.055056 0.035422 21.00000 0.12499 0.11908 =
0.11317 0.01030 0.04335 0.03830
F14 4 1.056200 0.124711 -0.028270 21.00000 0.12493 0.12256 =
0.11366 0.00902 0.04429 0.03782
F15 4 1.106547 0.184879 0.105065 21.00000 0.12329 0.12027 =
0.11397 0.01018 0.04418 0.03674
O5 6 0.826318 0.171274 0.067292 21.00000 0.11925 0.11056 =
0.10283 0.01045 0.04282 0.03597
O6 6 0.973498 0.270642 0.134320 21.00000 0.11625 0.11091 =
0.10156 0.01141 0.04491 0.03713
C7 1 0.916237 0.203140 0.085719 21.00000 0.12104 0.11601 =
0.10890 0.01132 0.04567 0.03855
C8 1 0.944102 0.183847 0.015697 21.00000 0.12196 0.11739 =
0.10979 0.01193 0.04524 0.03764
C9 1 1.022121 0.137095 0.032604 21.00000 0.12344 0.11958 =
0.11155 0.01233 0.04526 0.03785
SAME 0.02 0.04 F1 F2 F3 F4 F5 O1 O2 C1 C2 C3
PART 0
PART 2
F16 4 0.893215 0.049988 -0.007099 -21.00000 0.12328 0.11898 =
0.11157 0.00994 0.04349 0.03802
F17 4 1.058356 0.123701 0.080998 -21.00000 0.12393 0.11941 =
0.11287 0.01022 0.04308 0.03870
F18 4 0.866898 0.184417 -0.059295 -21.00000 0.12545 0.11934 =
0.11173 0.01228 0.04325 0.03725
F19 4 1.048954 0.258749 0.021501 -21.00000 0.12353 0.12052 =
0.11160 0.01097 0.04474 0.03664
F20 4 0.994366 0.128403 -0.072512 -21.00000 0.12528 0.12222 =
0.11321 0.01036 0.04369 0.03911
O7 6 0.844049 0.141409 0.092201 -21.00000 0.11835 0.10966 =
0.10292 0.00951 0.04329 0.03760
O8 6 0.991754 0.237506 0.151956 -21.00000 0.11782 0.11273 =
0.10502 0.00985 0.04436 0.03732
C10 1 0.924204 0.181905 0.095122 -21.00000 0.12139 0.11633 =
0.10913 0.01121 0.04548 0.03848
C11 1 0.960189 0.132258 0.042562 -21.00000 0.12220 0.11780 =
0.11058 0.01182 0.04510 0.03760
C12 1 0.969720 0.178542 -0.020951 -21.00000 0.12396 0.11965 =
0.11269 0.01183 0.04494 0.03829
SAME 0.02 0.04 F1 F2 F3 F4 F5 O1 O2 C1 C2 C3
PART 0
PART 1
F26 4 0.900907 0.293472 0.797589 61.00000 0.15516 0.14898 =
0.14548 0.03598 0.06364 0.03714
F27 4 0.899848 0.164555 0.737018 61.00000 0.15479 0.14786 =
0.14484 0.03789 0.06264 0.03883
F28 4 0.692558 0.245658 0.691086 61.00000 0.15322 0.14870 =
0.14519 0.03668 0.06547 0.03813
F29 4 0.758260 0.178206 0.796509 61.00000 0.15633 0.14974 =
0.14604 0.03689 0.06352 0.03684
F30 4 0.710395 0.107819 0.663561 61.00000 0.15570 0.14889 =
0.14625 0.03593 0.06265 0.03712
O11 6 0.801087 0.212050 0.582094 61.00000 0.14825 0.14269 =
0.13917 0.03747 0.06298 0.03829
O12 6 0.891406 0.338671 0.660595 61.00000 0.15232 0.14537 =
0.14367 0.03787 0.06333 0.03786
C16 1 0.853047 0.262238 0.647992 61.00000 0.15255 0.14654 =
0.14383 0.03770 0.06373 0.03828
C17 1 0.853447 0.230497 0.722204 61.00000 0.15335 0.14731 =
0.14429 0.03661 0.06370 0.03857
C18 1 0.751703 0.188476 0.719027 61.00000 0.15387 0.14786 =
0.14496 0.03686 0.06394 0.03831
SAME 0.02 0.04 F1 F2 F3 F4 F5 O1 O2 C1 C2 C3
PART 0
PART 2
F31 4 0.824259 0.144899 0.650920 -61.00000 0.15494 0.14801 =
0.14554 0.03579 0.06239 0.03715
F32 4 0.907663 0.214298 0.785305 -61.00000 0.15524 0.14810 =
0.14604 0.03767 0.06211 0.03830
F33 4 0.743972 0.272466 0.762167 -61.00000 0.15431 0.14909 =
0.14622 0.03553 0.06421 0.03812
F34 4 0.731533 0.124102 0.747430 -61.00000 0.15532 0.14810 =
0.14542 0.03701 0.06356 0.03674
F35 4 0.662045 0.175649 0.632519 -61.00000 0.15505 0.14917 =
0.14632 0.03608 0.06243 0.03687
O13 6 0.868267 0.299364 0.620441 -61.00000 0.14621 0.14078 =
0.13653 0.03801 0.06189 0.03806
O14 6 0.917520 0.368310 0.745950 -61.00000 0.15223 0.14582 =
0.14276 0.03911 0.06427 0.03834
C19 1 0.871577 0.306188 0.687938 -61.00000 0.15223 0.14643 =
0.14337 0.03774 0.06429 0.03855
C20 1 0.840265 0.220338 0.707952 -61.00000 0.15332 0.14736 =
0.14450 0.03674 0.06359 0.03853
C21 1 0.739708 0.195468 0.711573 -61.00000 0.15387 0.14783 =
0.14504 0.03689 0.06372 0.03844
SAME 0.02 0.04 F1 F2 F3 F4 F5 O1 O2 C1 C2 C3
PART 0
PART 1
F36 4 1.481439 0.456281 0.692457 51.00000 0.14060 0.14947 =
0.14555 0.03061 0.05146 0.04786
F37 4 1.497861 0.413061 0.577594 51.00000 0.13623 0.14766 =
0.14267 0.03198 0.05495 0.04977
F38 4 1.395209 0.296666 0.692222 51.00000 0.14141 0.14766 =
0.14428 0.03518 0.05158 0.04847
F39 4 1.561531 0.339196 0.710233 51.00000 0.14175 0.15024 =
0.14620 0.03371 0.04969 0.04818
F40 4 1.439417 0.255651 0.581889 51.00000 0.13970 0.14823 =
0.14538 0.03145 0.05284 0.05115
O15 6 1.282260 0.325173 0.501602 51.00000 0.13013 0.14166 =
0.13599 0.03374 0.05565 0.05138
O16 6 1.290898 0.431215 0.590180 51.00000 0.13667 0.14526 =
0.14205 0.02951 0.05686 0.05140
C22 1 1.322446 0.376669 0.567254 51.00000 0.13756 0.14591 =
0.14237 0.03303 0.05491 0.05000
C23 1 1.435032 0.391242 0.617555 51.00000 0.13812 0.14680 =
0.14242 0.03292 0.05471 0.04947
C24 1 1.459736 0.317572 0.650839 51.00000 0.13915 0.14780 =
0.14403 0.03259 0.05375 0.04899
SAME 0.02 0.04 F1 F2 F3 F4 F5 O1 O2 C1 C2 C3
PART 0
PART 2
F41 4 1.511723 0.439982 0.623742 -51.00000 0.13834 0.14753 =
0.14349 0.03284 0.05379 0.04905
F42 4 1.506982 0.400896 0.737015 -51.00000 0.14015 0.14798 =
0.14409 0.03339 0.05301 0.04811
F43 4 1.368355 0.252225 0.648390 -51.00000 0.14010 0.14706 =
0.14352 0.03379 0.05331 0.04878
F44 4 1.529960 0.286839 0.651164 -51.00000 0.13894 0.14709 =
0.14380 0.03237 0.05339 0.05004
F45 4 1.393148 0.294695 0.534792 -51.00000 0.13881 0.14687 =
0.14250 0.03368 0.05401 0.04875
O17 6 1.293739 0.403060 0.560823 -51.00000 0.13463 0.14496 =
0.13938 0.03418 0.05342 0.04846
O18 6 1.329416 0.436247 0.689700 -51.00000 0.13931 0.14694 =
0.14346 0.03352 0.05421 0.04936
C25 1 1.346164 0.412866 0.632699 -51.00000 0.13820 0.14641 =
0.14257 0.03316 0.05442 0.04934
C26 1 1.446044 0.393829 0.654089 -51.00000 0.13859 0.14672 =
0.14319 0.03304 0.05426 0.04924
C27 1 1.435132 0.303152 0.618957 -51.00000 0.13875 0.14709 =
0.14317 0.03277 0.05406 0.04897
PART 0
O0AA 6 0.562416 0.133663 0.239787 10.50000 0.09771 0.09618 =
0.09420 0.00995 0.03684 0.01820
O1 6 0.848012 0.058332 0.290278 10.75000 0.14322 0.11240 =
0.12547 0.02182 0.04672 0.04325
O2 6 0.722617 0.040822 0.172340 10.75000 0.13840 0.10755 =
0.12064 0.02050 0.04398 0.04024
O3AA 6 1.070223 0.197900 0.313141 10.50000 0.11897 0.12995 =
0.11955 0.02457 0.04815 0.05786
O4AA 6 0.954589 0.505194 0.130524 10.50000 0.11815 0.11558 =
0.10251 0.03440 0.04659 0.04412
O23 6 0.718450 0.102084 0.439744 10.50000 0.11846 0.11963 =
0.11776 0.02940 0.05067 0.03313
N2 5 0.607365 -0.019145 0.369042 10.50000 0.12478 0.12228 =
0.12190 0.02911 0.05384 0.03403
N8 5 0.880876 0.460809 0.003101 10.50000 0.12193 0.11672 =
0.10020 0.03372 0.04651 0.04502
N10 5 0.416901 0.045004 0.131628 10.50000 0.10473 0.10511 =
0.10189 0.01319 0.03674 0.02262
N38 5 1.138329 0.098891 0.288782 10.50000 0.12998 0.13331 =
0.12840 0.01989 0.04745 0.05994
C0AA 1 0.354002 0.042555 0.174382 10.50000 0.10589 0.10580 =
0.10302 0.01465 0.03524 0.02016
AFIX 137
H0AA 2 0.330166 0.091944 0.171758 10.50000 -1.50000
H0AB 2 0.393451 0.043746 0.230677 10.50000 -1.50000
H0AC 2 0.296183 -0.009669 0.149398 10.50000 -1.50000
AFIX 0
C1 1 0.788120 0.019170 0.220954 10.75000 0.15635 0.12867 =
0.14348 0.02562 0.05246 0.04552
C1AA 1 1.036994 0.156393 0.527677 10.50000 0.08316 0.06303 =
0.07667 0.03090 0.02191 0.03686
PART 1
AFIX 13
H1AA 2 1.011767 0.107172 0.480579 41.00000 -1.20000
AFIX 13
PART 0
PART 2
H1AB 2 1.080601 0.183190 0.586171 -41.00000 -1.20000
AFIX 0
PART 0
C1BA 1 1.236530 0.144911 0.350911 10.50000 0.12871 0.13459 =
0.12996 0.02103 0.04771 0.05890
AFIX 3
H1BA 2 1.297410 0.163671 0.342701 10.50000 -1.50000
H1BB 2 1.243780 0.104321 0.384801 10.50000 -1.50000
H1BC 2 1.226670 0.194111 0.377311 10.50000 -1.50000
AFIX 0
C2 1 0.782928 -0.074843 0.199903 10.75000 0.15808 0.13128 =
0.14499 0.02507 0.05180 0.04594
C2AA 1 0.767918 0.577272 0.193557 10.50000 0.09134 0.06997 =
0.07463 0.03001 0.02263 0.03332
AFIX 13
H2AA 2 0.753776 0.616307 0.229771 10.50000 -1.20000
AFIX 0
C3 1 0.868405 -0.088641 0.182190 10.75000 0.16335 0.13633 =
0.15201 0.02648 0.05377 0.04670
C3AA 1 0.556480 -0.080530 0.290777 10.50000 0.12609 0.12446 =
0.12337 0.02689 0.05486 0.03184
AFIX 137
H3AA 2 0.510894 -0.131475 0.293546 10.50000 -1.50000
H3AB 2 0.606657 -0.096082 0.276465 10.50000 -1.50000
H3AC 2 0.517837 -0.055112 0.249942 10.50000 -1.50000
AFIX 0
C4AA 1 0.680496 0.056252 0.371969 10.50000 0.12311 0.12408 =
0.12230 0.02616 0.05491 0.03362
AFIX 43
H4AA 2 0.696256 0.068093 0.329025 10.50000 -1.20000
AFIX 0
PART 1
C5AA 1 0.991944 0.129936 0.586527 41.00000 0.12824 0.12404 =
0.11733 0.04274 0.06040 0.04226
AFIX 137
H5AA 2 1.020419 0.176794 0.634464 41.00000 -1.50000
H5AB 2 1.008344 0.079733 0.602215 41.00000 -1.50000
H5AC 2 0.918703 0.116622 0.559958 41.00000 -1.50000
AFIX 0
PART 0
PART 2
C6AA 1 1.231038 0.517117 0.270393 -31.00000 0.09161 0.10999 =
0.09367 0.02612 0.04869 0.02102
AFIX 137
H6AA 2 1.194685 0.552021 0.285196 -31.00000 -1.50000
H6AB 2 1.215356 0.511227 0.213369 -31.00000 -1.50000
H6AC 2 1.303570 0.544424 0.302925 -31.00000 -1.50000
AFIX 0
PART 0
C7AA 1 0.518841 0.093333 0.169542 10.50000 0.10323 0.10368 =
0.10160 0.01623 0.03833 0.02398
AFIX 43
H7AA 2 0.556435 0.094942 0.138980 10.50000 -1.20000
AFIX 0
PART 1
C8AA 1 1.153833 0.181804 0.573770 41.00000 0.09925 0.15395 =
0.13516 0.05318 0.03919 0.05542
AFIX 137
H8AA 2 1.184551 0.205035 0.540147 41.00000 -1.50000
H8AB 2 1.172701 0.131530 0.586378 41.00000 -1.50000
H8AC 2 1.177619 0.224804 0.623729 41.00000 -1.50000
AFIX 0
PART 0
PART 2
C9AA 1 0.945366 0.093230 0.531012 -41.00000 0.10666 0.07163 =
0.10441 0.03520 0.04060 0.03096
AFIX 137
H9AA 2 0.916484 0.124667 0.558792 -41.00000 -1.50000
H9AB 2 0.967617 0.051589 0.560107 -41.00000 -1.50000
H9AC 2 0.894379 0.063717 0.476236 -41.00000 -1.50000
AFIX 0
PART 0
C29 1 0.589649 -0.022066 0.441826 10.50000 0.12574 0.12463 =
0.12234 0.02780 0.05238 0.03343
AFIX 3
H29A 2 0.543589 -0.078586 0.432857 10.50000 -1.50000
H29B 2 0.560149 0.021254 0.452577 10.50000 -1.50000
H29C 2 0.653899 -0.012956 0.487967 10.50000 -1.50000
AFIX 0
C31 1 0.915765 0.439708 0.076792 10.50000 0.12190 0.11884 =
0.10325 0.03050 0.04414 0.04525
AFIX 43
H31 2 0.910417 0.383925 0.084252 10.50000 -1.20000
AFIX 0
PART 2
C34 1 1.114796 0.134909 0.500320 -41.00000 0.10851 0.10262 =
0.11670 0.01892 0.04619 0.04621
AFIX 137
H34A 2 1.081726 0.109451 0.442341 -41.00000 -1.50000
H34B 2 1.141863 0.094677 0.528893 -41.00000 -1.50000
H34C 2 1.169780 0.187073 0.512506 -41.00000 -1.50000
AFIX 0
PART 0
C39 1 0.851308 0.648423 0.188370 10.50000 0.10226 0.08041 =
0.08502 0.03716 0.01921 0.03183
AFIX 137
H39A 2 0.820254 0.683164 0.154123 10.50000 -1.50000
H39B 2 0.888787 0.622575 0.165392 10.50000 -1.50000
H39C 2 0.897385 0.684325 0.242329 10.50000 -1.50000
AFIX 0
C44 1 0.891905 0.550349 -0.003014 10.50000 0.12508 0.11951 =
0.10423 0.03191 0.04332 0.04399
AFIX 137
H44A 2 0.921146 0.587753 0.050924 10.50000 -1.50000
H44B 2 0.825688 0.554984 -0.034998 10.50000 -1.50000
H44C 2 0.936135 0.567189 -0.028989 10.50000 -1.50000
AFIX 0
PART 1
C48 1 1.231443 0.451800 0.318327 31.00000 0.07903 0.09695 =
0.09137 0.01705 0.04113 0.01732
AFIX 13
H48 2 1.292323 0.498303 0.359517 31.00000 -1.20000
AFIX 0
PART 0
C50 1 0.582099 0.294624 0.421329 10.50000 0.07909 0.09865 =
0.10488 0.02784 0.04604 0.02485
AFIX 13
H50 2 0.538239 0.248145 0.371402 10.50000 -1.20000
AFIX 0
C53 1 0.836351 0.398131 -0.075059 10.50000 0.12555 0.11895 =
0.10179 0.03257 0.04311 0.04393
AFIX 137
H53A 2 0.768481 0.363196 -0.086197 10.50000 -1.50000
H53B 2 0.878294 0.361638 -0.073116 10.50000 -1.50000
H53C 2 0.832780 0.428033 -0.117647 10.50000 -1.50000
AFIX 0
C54 1 1.052910 0.129683 0.271960 10.50000 0.13009 0.13310 =
0.12929 0.02122 0.04564 0.05952
AFIX 43
H54 2 0.987717 0.098005 0.231130 10.50000 -1.20000
AFIX 0
C55 1 0.367118 -0.004032 0.048629 10.50000 0.10813 0.10788 =
0.10420 0.01139 0.03872 0.02089
AFIX 137
H55A 2 0.321351 0.023105 0.015653 10.50000 -1.50000
H55B 2 0.328758 -0.061773 0.045358 10.50000 -1.50000
H55C 2 0.417661 -0.006510 0.028883 10.50000 -1.50000
AFIX 0
PART 1
C63 1 1.254949 0.367528 0.300868 31.00000 0.12480 0.14697 =
0.15647 0.02340 0.07513 0.06508
AFIX 137
H63A 2 1.226264 0.326321 0.325399 31.00000 -1.50000
H63B 2 1.327971 0.379327 0.323586 31.00000 -1.50000
H63C 2 1.225338 0.344145 0.242682 31.00000 -1.50000
AFIX 0
PART 0
C66 1 1.113222 0.016720 0.236222 10.50000 0.13353 0.13623 =
0.13189 0.01872 0.04534 0.05861
AFIX 3
H66A 2 1.177152 0.029900 0.232012 10.50000 -1.50000
H66B 2 1.057862 0.006570 0.183042 10.50000 -1.50000
H66C 2 1.103462 -0.034230 0.256862 10.50000 -1.50000
AFIX 0
C69 1 0.533834 0.366796 0.417586 10.50000 0.07460 0.10351 =
0.10788 0.02673 0.04752 0.02762
AFIX 137
H69A 2 0.579689 0.416129 0.462356 10.50000 -1.50000
H69B 2 0.470079 0.346676 0.421432 10.50000 -1.50000
H69C 2 0.521324 0.383057 0.366611 10.50000 -1.50000
AFIX 0
PART 1
C77 1 1.194158 0.471597 0.233872 31.00000 0.12703 0.13921 =
0.09904 0.03074 0.06812 0.02270
AFIX 137
H77A 2 1.230053 0.452250 0.205145 31.00000 -1.50000
H77B 2 1.207233 0.532968 0.240241 31.00000 -1.50000
H77C 2 1.121766 0.442008 0.203174 31.00000 -1.50000
AFIX 0
PART 0
C79 1 0.655690 0.527151 0.138273 10.50000 0.09927 0.08367 =
0.08951 0.03189 0.01952 0.03291
AFIX 137
H79A 2 0.646315 0.466095 0.128355 10.50000 -1.50000
H79B 2 0.635596 0.543781 0.087093 10.50000 -1.50000
H79C 2 0.614198 0.539885 0.164416 10.50000 -1.50000
AFIX 0
PART 2
C80 1 1.291992 0.408837 0.345669 -31.00000 0.09021 0.10851 =
0.10502 0.01614 0.04689 0.04043
AFIX 137
H80A 2 1.351733 0.438277 0.339420 -31.00000 -1.50000
H80B 2 1.280942 0.347528 0.334303 -31.00000 -1.50000
H80C 2 1.302087 0.429102 0.400843 -31.00000 -1.50000
AFIX 0
PART 0
C92 1 0.594506 0.255138 0.495014 10.50000 0.08194 0.10088 =
0.10676 0.02939 0.04657 0.02309
AFIX 137
H92A 2 0.528426 0.220002 0.487684 10.50000 -1.50000
H92B 2 0.624600 0.300745 0.544126 10.50000 -1.50000
H92C 2 0.638276 0.219890 0.499465 10.50000 -1.50000
AFIX 0
PART 2
C100 1 1.198357 0.427320 0.285843 -31.00000 0.09188 0.10024 =
0.09141 0.02062 0.04621 0.03075
AFIX 13
H100 2 1.159861 0.381697 0.234745 -31.00000 -1.20000
AFIX 0
N33 5 0.406238 0.317844 0.111409 10.50000 0.13030 0.12864 =
0.13967 0.01769 0.01834 0.03284
C35 1 0.508698 0.324368 0.166999 10.50000 0.13034 0.12767 =
0.13853 0.01811 0.01792 0.03053
AFIX 43
H35 2 0.538415 0.280550 0.174825 10.50000 -1.20000
AFIX 0
O43 6 0.546032 0.399025 0.200375 10.50000 0.12129 0.12348 =
0.13169 0.01986 0.02457 0.03057
C56 1 0.335937 0.232608 0.064622 10.50000 0.13175 0.13089 =
0.14157 0.01617 0.01731 0.03110
AFIX 3
H56A 2 0.356047 0.208148 0.025252 10.50000 -1.50000
H56B 2 0.268127 0.236178 0.036712 10.50000 -1.50000
H56C 2 0.336227 0.196458 0.102232 10.50000 -1.50000
AFIX 0
C116 1 0.364449 0.388166 0.099668 10.50000 0.12982 0.12949 =
0.13929 0.01903 0.01775 0.03192
AFIX 3
H11A 2 0.392399 0.440186 0.142568 10.50000 -1.50000
H11B 2 0.290939 0.372646 0.073538 10.50000 -1.50000
H11C 2 0.390759 0.397816 0.059988 10.50000 -1.50000
AFIX 0
HKLF 4
REM ag24-c2f5_a.res in P-1
REM R1 = 0.0995 for 10588 Fo > 4sig(Fo) and 0.1286 for all 15003 data
REM 1424 parameters refined using 5120 restraints
END
WGHT 0.2000 0.0000
REM Highest difference peak 1.899, deepest hole -1.589, 1-sigma level 0.340
Q1 1 0.6196 0.1062 0.3023 11.00000 0.05 1.90
Q2 1 1.0745 0.1995 0.0517 11.00000 0.05 1.56
Q3 1 0.7371 0.1701 0.1021 11.00000 0.05 1.55
Q4 1 0.9223 0.4284 0.1296 11.00000 0.05 1.51
Q5 1 0.7433 0.4690 0.3717 11.00000 0.05 1.50
Q6 1 0.7785 -0.1009 0.1069 11.00000 0.05 1.48
Q7 1 0.8431 0.1822 0.2612 11.00000 0.05 1.41
Q8 1 0.9254 0.0995 -0.0244 11.00000 0.05 1.36
Q9 1 0.4792 0.0482 0.1174 11.00000 0.05 1.34
Q10 1 0.5018 0.0173 0.3837 11.00000 0.05 1.30
Q11 1 0.6722 -0.0564 0.4018 11.00000 0.05 1.30
Q12 1 0.7991 0.2002 0.2437 11.00000 0.05 1.30
Q13 1 0.7534 0.1008 0.3889 11.00000 0.05 1.29
Q14 1 0.7174 -0.1286 0.2066 11.00000 0.05 1.18
Q15 1 1.0463 0.1842 -0.0516 11.00000 0.05 1.17
Q16 1 0.8802 -0.0960 0.2533 11.00000 0.05 1.15
Q17 1 0.5201 -0.0545 0.2822 11.00000 0.05 1.11
Q18 1 0.9625 0.0918 0.3095 11.00000 0.05 1.08
Q19 1 0.8150 0.1425 -0.0620 11.00000 0.05 1.06
Q20 1 0.7400 0.3600 0.0718 11.00000 0.05 1.06
;
_shelx_res_checksum 36527
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12 -7 9 -0.1668 0.0033
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16 0 0 -0.1408 -0.0005
0 0 0 0.0 0.0
;
_shelx_fab_checksum 11104
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.501
_oxdiff_exptl_absorpt_empirical_full_min 0.483