#------------------------------------------------------------------------------
#$Date: 2020-04-05 03:23:44 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250141 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/94/7059469.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7059469
loop_
_publ_author_name
'Feng, Yu-Hui'
'Lin, Zhi-Sheng'
'Liu, Si-Qing'
'Shi, Ju-Feng'
'Zhou, Kun'
'Ji, Jiu-Yu'
'Bi, Yan-Feng'
_publ_section_title
;
 A stably discrete 31-nuclearity silver(i) thiolate nanocluster
 luminescent thermometer supported by DMF auxiliary ligands
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              663
_journal_paper_doi               10.1039/C9NJ05076K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C209 H405 Ag62 F45 N14 O47 S40'
_chemical_formula_weight         12691.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc23hl7g
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-11-27 deposited with the CCDC.	2020-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.5310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   32.5866(11)
_cell_length_b                   19.2718(6)
_cell_length_c                   29.1207(9)
_cell_measurement_reflns_used    9338
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.8574
_cell_measurement_theta_min      2.3656
_cell_volume                     18130.1(10)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            179927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.982
_diffrn_reflns_theta_min         1.645
_exptl_absorpt_coefficient_mu    3.565
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.325
_exptl_crystal_description       block
_exptl_crystal_F_000             12184
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.360
_refine_diff_density_max         2.394
_refine_diff_density_min         -2.477
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2168
_refine_ls_number_reflns         43512
_refine_ls_number_restraints     736
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0330P)²+249.9988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32121
_reflns_number_total             43512
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj05076k2.cif
_cod_data_source_block           compound_1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059469
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.337
_shelx_estimated_absorpt_t_max   0.360
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.19137(2) 0.57980(3) 0.31315(2) 0.01681(10) Uani 1 1 d . . . . .
Ag2 Ag 0.27620(2) 0.53986(3) 0.30515(2) 0.02362(12) Uani 1 1 d . . . . .
Ag3 Ag 0.24788(2) 0.67734(3) 0.27882(2) 0.01949(11) Uani 1 1 d . . . . .
Ag4 Ag 0.19774(2) 0.50387(3) 0.40900(2) 0.02762(13) Uani 1 1 d . . . . .
Ag5 Ag 0.29791(2) 0.44064(3) 0.39251(2) 0.02928(13) Uani 1 1 d . . . . .
Ag6 Ag 0.36713(2) 0.56688(3) 0.35241(2) 0.03042(14) Uani 1 1 d . . . . .
Ag7 Ag 0.32875(2) 0.73492(4) 0.33141(2) 0.03407(15) Uani 1 1 d . . . . .
Ag8 Ag 0.22376(2) 0.79212(3) 0.33573(2) 0.02844(13) Uani 1 1 d . . . . .
Ag9 Ag 0.15931(2) 0.67839(3) 0.37317(2) 0.03036(14) Uani 1 1 d . . . . .
Ag10 Ag 0.20883(2) 0.47508(3) 0.23746(2) 0.02415(12) Uani 1 1 d . . . . .
Ag11 Ag 0.27582(2) 0.56217(4) 0.19734(2) 0.03543(15) Uani 1 1 d . . . . .
Ag12 Ag 0.13887(11) 0.5810(3) 0.22441(4) 0.0241(7) Uani 0.888(19) 1 d . . P A 1
Ag1' Ag 0.1287(8) 0.6063(18) 0.2246(3) 0.020(4) Uani 0.112(19) 1 d . . P A 2
Ag13 Ag 0.13806(2) 0.44187(4) 0.29158(2) 0.03841(16) Uani 1 1 d . . . . .
Ag14 Ag 0.20570(2) 0.32310(3) 0.33848(2) 0.02246(12) Uani 1 1 d . . . . .
Ag15 Ag 0.28288(2) 0.36717(4) 0.28146(2) 0.03999(17) Uani 1 1 d . . . . .
Ag16 Ag 0.35384(2) 0.48892(4) 0.24548(3) 0.03955(17) Uani 1 1 d . . . . .
Ag17 Ag 0.39034(2) 0.67094(4) 0.22911(3) 0.03592(15) Uani 1 1 d . . . . .
Ag18 Ag 0.29562(2) 0.71124(3) 0.20133(2) 0.03326(14) Uani 1 1 d . . . . .
Ag19 Ag 0.1866(2) 0.70728(14) 0.19364(11) 0.0223(7) Uani 0.79(4) 1 d . . P A 1
Ag2' Ag 0.1985(13) 0.6973(18) 0.1924(6) 0.038(4) Uani 0.21(4) 1 d . . P A 2
Ag20 Ag 0.15032(2) 0.89631(3) 0.33332(2) 0.03462(15) Uani 1 1 d . . . . .
Ag21 Ag 0.09675(2) 0.79591(3) 0.36888(2) 0.03433(15) Uani 1 1 d . . . . .
Ag22 Ag 0.07630(2) 0.71270(3) 0.25546(2) 0.02480(12) Uani 1 1 d . . . . .
Ag23 Ag 0.13220(2) 0.81951(3) 0.22059(2) 0.02575(12) Uani 1 1 d . . . . .
Ag24 Ag 0.06986(2) 0.58025(3) 0.34721(2) 0.02307(12) Uani 1 1 d . . . . .
Ag25 Ag 0.10935(2) 0.45156(3) 0.39038(2) 0.02828(13) Uani 1 1 d . . . . .
Ag26 Ag 0.18478(2) 0.34341(3) 0.43300(2) 0.03110(14) Uani 1 1 d . . . . .
Ag27 Ag 0.27089(2) 0.29570(3) 0.42097(2) 0.03015(14) Uani 1 1 d . . . . .
Ag28 Ag 0.44691(2) 0.61693(4) 0.32007(3) 0.04210(17) Uani 1 1 d . . . . .
Ag29 Ag 0.41746(2) 0.76807(4) 0.30991(3) 0.04474(18) Uani 1 1 d D . . . .
Ag30 Ag 0.31551(7) 0.8522(3) 0.2301(2) 0.0268(8) Uani 0.74(3) 1 d . . P A 1
Ag3' Ag 0.3206(5) 0.8625(5) 0.2475(12) 0.042(3) Uani 0.26(3) 1 d . . P A 2
Ag31 Ag 0.23510(2) 0.89879(3) 0.24485(2) 0.03180(14) Uani 1 1 d . . . . .
S1 S 0.22017(5) 0.46514(9) 0.32648(6) 0.0171(3) Uani 1 1 d . . . . .
S2 S 0.31577(5) 0.63004(9) 0.26952(6) 0.0188(3) Uani 1 1 d . . . . .
S3 S 0.17590(5) 0.69921(9) 0.28873(6) 0.0161(3) Uani 1 1 d . . . . .
S4 S 0.24918(6) 0.41720(10) 0.44701(6) 0.0243(4) Uani 1 1 d . . . . .
S5 S 0.35174(6) 0.44548(10) 0.34373(7) 0.0273(4) Uani 1 1 d . . . . .
S6 S 0.39702(6) 0.68135(11) 0.36719(7) 0.0316(4) Uani 1 1 d . . . . .
S7 S 0.28734(7) 0.84212(10) 0.31311(7) 0.0292(4) Uani 1 1 d . . . . .
S8 S 0.17212(7) 0.80886(11) 0.39346(7) 0.0307(4) Uani 1 1 d . . . . .
S9 S 0.13462(5) 0.57445(10) 0.41058(6) 0.0189(3) Uani 1 1 d . . . . .
S10 S 0.19564(6) 0.57306(9) 0.17804(6) 0.0217(4) Uani 1 1 d . . . . .
S11 S 0.08855(6) 0.53801(12) 0.27092(6) 0.0282(4) Uani 1 1 d . . . . .
S12 S 0.13700(5) 0.34549(9) 0.35750(7) 0.0222(4) Uani 1 1 d . . . . .
S13 S 0.27403(6) 0.27751(9) 0.33613(7) 0.0228(4) Uani 1 1 d . . . . .
S14 S 0.29235(6) 0.42801(11) 0.21186(7) 0.0277(4) Uani 1 1 d . . . . .
S15 S 0.41640(6) 0.55635(11) 0.24859(8) 0.0318(5) Uani 1 1 d . . . . .
S16 S 0.38288(6) 0.79518(11) 0.23302(8) 0.0346(5) Uani 1 1 d . . . . .
S17 S 0.24077(6) 0.79816(10) 0.18549(6) 0.0214(4) Uani 1 1 d . . . . .
S18 S 0.10255(6) 0.71865(9) 0.18195(6) 0.0212(4) Uani 1 1 d . . . . .
S19 S 0.05338(6) 0.70862(10) 0.32955(6) 0.0240(4) Uani 1 1 d . . . . .
S20 S 0.16209(6) 0.92046(10) 0.25622(7) 0.0247(4) Uani 1 1 d . . . . .
O1 O 0.19262(18) 0.3612(3) 0.2152(2) 0.0395(15) Uani 1 1 d . . . . .
O2 O 0.1279(2) 0.3570(4) 0.2322(2) 0.059(2) Uani 1 1 d . . . . .
O3 O 0.3067(3) 0.5792(5) 0.1297(3) 0.077(3) Uani 1 1 d . U . . .
O4 O 0.3322(3) 0.6837(4) 0.1393(3) 0.075(3) Uani 1 1 d . U . . .
O5 O 0.1047(3) 0.9739(4) 0.3604(3) 0.088(3) Uani 1 1 d . . . . .
O6 O 0.0644(2) 0.8981(4) 0.3919(3) 0.062(2) Uani 1 1 d . . . . .
O7 O 0.04246(17) 0.4381(3) 0.4079(2) 0.0342(14) Uani 1 1 d . . . . .
O8 O 0.01355(17) 0.5365(3) 0.3783(2) 0.0322(13) Uani 1 1 d . . . . .
O9 O 0.1864(3) 0.2365(6) 0.4702(3) 0.092(3) Uani 1 1 d . U . . .
O10 O 0.2518(4) 0.2028(4) 0.4627(3) 0.075(3) Uani 1 1 d . . . . .
O11 O 0.5090(2) 0.6825(5) 0.3231(4) 0.082(3) Uani 1 1 d . . . . .
O12 O 0.4870(3) 0.7903(5) 0.3303(4) 0.093(3) Uani 1 1 d . U . . .
O13 O 0.3202(2) 0.9657(3) 0.2034(3) 0.0487(18) Uani 1 1 d . . . . .
O14 O 0.25916(19) 1.0048(3) 0.2202(2) 0.0384(14) Uani 1 1 d . . . . .
O18 O 0.1327(3) 0.3863(6) 0.4783(4) 0.101(3) Uani 1 1 d . U . . .
O20 O 0.4921(4) 0.5406(6) 0.3663(4) 0.127(4) Uani 1 1 d . U . . .
O21 O 0.4211(7) 0.8754(7) 0.3513(7) 0.226(7) Uani 1 1 d D U . . .
O19 O 0.3389(3) 0.2795(4) 0.4701(3) 0.066(2) Uani 1 1 d D U . . .
O22 O 0.0209(4) 0.2472(7) 0.4855(4) 0.121(4) Uani 1 1 d . U . . .
O23 O 0.4876(4) 0.6703(8) 0.5661(5) 0.139(4) Uani 1 1 d . U . . .
O24 O 0.5782(5) 0.6086(11) 0.1428(7) 0.182(6) Uani 1 1 d . U . . .
N1 N 0.1100(4) 0.3609(6) 0.5445(4) 0.076(3) Uani 1 1 d . U . . .
N2 N 0.3588(4) 0.1662(8) 0.4838(4) 0.096(3) Uani 1 1 d . U . . .
N3 N 0.5508(4) 0.5170(7) 0.4152(5) 0.105(4) Uani 1 1 d D U . . .
N4 N 0.4660(5) 0.9415(7) 0.4167(6) 0.108(3) Uani 1 1 d . U . . .
N5 N 0.0446(6) 0.1507(9) 0.5272(5) 0.122(4) Uani 1 1 d . U . . .
N6 N 0.4982(4) 0.7876(9) 0.5604(5) 0.108(4) Uani 1 1 d . U . . .
N7 N 0.5832(6) 0.6415(12) 0.2157(9) 0.150(5) Uani 1 1 d . U . . .
C1 C 0.2689(3) 0.4281(5) 0.5096(3) 0.040(2) Uani 1 1 d . . . . .
C2 C 0.2428(3) 0.4835(5) 0.5286(3) 0.046(2) Uani 1 1 d . . . . .
H2A H 0.213897 0.468225 0.525464 0.070 Uiso 1 1 calc R U . . .
H2B H 0.252915 0.491525 0.561330 0.070 Uiso 1 1 calc R U . . .
H2C H 0.244729 0.526676 0.511176 0.070 Uiso 1 1 calc R U . . .
C3 C 0.3139(3) 0.4484(8) 0.5133(4) 0.074(4) Uani 1 1 d . . . . .
H3A H 0.329601 0.411227 0.500697 0.111 Uiso 1 1 calc R U . . .
H3B H 0.316596 0.491225 0.495778 0.111 Uiso 1 1 calc R U . . .
H3C H 0.324782 0.456074 0.545932 0.111 Uiso 1 1 calc R U . . .
C4 C 0.2636(4) 0.3587(5) 0.5335(3) 0.053(3) Uani 1 1 d . . . . .
H4A H 0.234088 0.346799 0.530512 0.080 Uiso 1 1 calc R U . . .
H4B H 0.278530 0.322483 0.518853 0.080 Uiso 1 1 calc R U . . .
H4C H 0.274634 0.362261 0.566327 0.080 Uiso 1 1 calc R U . . .
C5 C 0.3976(2) 0.3946(4) 0.3706(3) 0.0296(18) Uani 1 1 d . . . . .
C6 C 0.3838(3) 0.3184(5) 0.3728(4) 0.042(2) Uani 1 1 d . . . . .
H6A H 0.362249 0.314572 0.393091 0.063 Uiso 1 1 calc R U . . .
H6B H 0.372897 0.302539 0.341576 0.063 Uiso 1 1 calc R U . . .
H6C H 0.407590 0.289678 0.384957 0.063 Uiso 1 1 calc R U . . .
C7 C 0.4123(3) 0.4233(5) 0.4185(3) 0.044(2) Uani 1 1 d . . . . .
H7A H 0.390233 0.418126 0.438181 0.066 Uiso 1 1 calc R U . . .
H7B H 0.436855 0.397735 0.432255 0.066 Uiso 1 1 calc R U . . .
H7C H 0.419161 0.472537 0.416089 0.066 Uiso 1 1 calc R U . . .
C8 C 0.4309(3) 0.4018(5) 0.3394(3) 0.042(2) Uani 1 1 d . . . . .
H8A H 0.420823 0.382989 0.308763 0.063 Uiso 1 1 calc R U . . .
H8B H 0.437888 0.450913 0.336584 0.063 Uiso 1 1 calc R U . . .
H8C H 0.455582 0.376110 0.352750 0.063 Uiso 1 1 calc R U . . .
C9 C 0.4200(3) 0.6937(6) 0.4287(3) 0.045(2) Uani 1 1 d . . . . .
C10 C 0.4585(6) 0.6443(9) 0.4409(6) 0.045(5) Uani 0.539(17) 1 d . . P B 1
H10A H 0.449836 0.596022 0.435259 0.067 Uiso 0.539(17) 1 calc R U P B 1
H10B H 0.479849 0.656129 0.421518 0.067 Uiso 0.539(17) 1 calc R U P B 1
H10C H 0.469605 0.650096 0.473634 0.067 Uiso 0.539(17) 1 calc R U P B 1
C11 C 0.3869(7) 0.6696(14) 0.4590(6) 0.057(7) Uani 0.539(17) 1 d . . P B 1
H11A H 0.379251 0.621275 0.451546 0.085 Uiso 0.539(17) 1 calc R U P B 1
H11B H 0.398162 0.673050 0.491815 0.085 Uiso 0.539(17) 1 calc R U P B 1
H11C H 0.362277 0.699082 0.452810 0.085 Uiso 0.539(17) 1 calc R U P B 1
C12 C 0.4333(7) 0.7650(9) 0.4373(6) 0.045(5) Uani 0.539(17) 1 d . . P B 1
H12A H 0.454118 0.776963 0.417142 0.068 Uiso 0.539(17) 1 calc R U P B 1
H12B H 0.409473 0.796123 0.430750 0.068 Uiso 0.539(17) 1 calc R U P B 1
H12C H 0.445357 0.770091 0.469754 0.068 Uiso 0.539(17) 1 calc R U P B 1
C10' C 0.4146(11) 0.6336(15) 0.4532(8) 0.074(10) Uani 0.461(17) 1 d . . P B 2
H10D H 0.384932 0.624585 0.452728 0.111 Uiso 0.461(17) 1 calc R U P B 2
H10E H 0.427439 0.594566 0.438918 0.111 Uiso 0.461(17) 1 calc R U P B 2
H10F H 0.427540 0.639118 0.485309 0.111 Uiso 0.461(17) 1 calc R U P B 2
C11' C 0.3975(9) 0.7593(15) 0.4477(8) 0.068(9) Uani 0.461(17) 1 d . . P B 2
H11D H 0.402316 0.800311 0.429210 0.102 Uiso 0.461(17) 1 calc R U P B 2
H11E H 0.367709 0.750400 0.445471 0.102 Uiso 0.461(17) 1 calc R U P B 2
H11F H 0.408706 0.767592 0.480157 0.102 Uiso 0.461(17) 1 calc R U P B 2
C12' C 0.4645(7) 0.7169(15) 0.4254(10) 0.071(9) Uani 0.461(17) 1 d . . P B 2
H12D H 0.464040 0.759770 0.407240 0.107 Uiso 0.461(17) 1 calc R U P B 2
H12E H 0.478939 0.725082 0.456541 0.107 Uiso 0.461(17) 1 calc R U P B 2
H12F H 0.478838 0.680530 0.410150 0.107 Uiso 0.461(17) 1 calc R U P B 2
C13 C 0.3067(4) 0.9142(5) 0.3520(4) 0.056(3) Uani 1 1 d . . . . .
C14 C 0.3195(3) 0.8855(5) 0.4002(3) 0.047(2) Uani 1 1 d . . . . .
H14A H 0.342236 0.852401 0.399458 0.070 Uiso 1 1 calc R U . . .
H14B H 0.328692 0.923644 0.421376 0.070 Uiso 1 1 calc R U . . .
H14C H 0.295896 0.861974 0.411024 0.070 Uiso 1 1 calc R U . . .
C15 C 0.2723(5) 0.9645(7) 0.3522(5) 0.095(5) Uani 1 1 d . U . . .
H15A H 0.249210 0.942283 0.364907 0.142 Uiso 1 1 calc R U . . .
H15B H 0.281884 1.004651 0.371286 0.142 Uiso 1 1 calc R U . . .
H15C H 0.263071 0.979860 0.320409 0.142 Uiso 1 1 calc R U . . .
C16 C 0.3413(5) 0.9503(9) 0.3323(6) 0.112(5) Uani 1 1 d . U . . .
H16A H 0.364543 0.918112 0.331780 0.167 Uiso 1 1 calc R U . . .
H16B H 0.331577 0.965724 0.300682 0.167 Uiso 1 1 calc R U . . .
H16C H 0.350390 0.990515 0.351559 0.167 Uiso 1 1 calc R U . . .
C17 C 0.1831(4) 0.8508(5) 0.4515(3) 0.058(3) Uani 1 1 d . . . . .
C18 C 0.2219(4) 0.8155(7) 0.4758(3) 0.073(4) Uani 1 1 d . . . . .
H18A H 0.244935 0.822816 0.457774 0.110 Uiso 1 1 calc R U . . .
H18B H 0.229010 0.835362 0.506810 0.110 Uiso 1 1 calc R U . . .
H18C H 0.216807 0.765628 0.478429 0.110 Uiso 1 1 calc R U . . .
C19 C 0.1474(4) 0.8412(7) 0.4774(4) 0.078(4) Uani 1 1 d . . . . .
H19A H 0.142514 0.791577 0.481437 0.117 Uiso 1 1 calc R U . . .
H19B H 0.153247 0.863462 0.507812 0.117 Uiso 1 1 calc R U . . .
H19C H 0.122734 0.862401 0.460050 0.117 Uiso 1 1 calc R U . . .
C20 C 0.1921(5) 0.9267(7) 0.4442(5) 0.091(4) Uani 1 1 d . U . . .
H20A H 0.215908 0.930965 0.427032 0.137 Uiso 1 1 calc R U . . .
H20B H 0.167875 0.948660 0.426583 0.137 Uiso 1 1 calc R U . . .
H20C H 0.198388 0.949722 0.474344 0.137 Uiso 1 1 calc R U . . .
C21 C 0.1205(2) 0.6012(5) 0.4685(2) 0.0302(19) Uani 1 1 d . . . . .
C22 C 0.0826(3) 0.6473(6) 0.4596(3) 0.041(2) Uani 1 1 d . . . . .
H22A H 0.089066 0.688256 0.442006 0.062 Uiso 1 1 calc R U . . .
H22B H 0.059918 0.621413 0.441929 0.062 Uiso 1 1 calc R U . . .
H22C H 0.074250 0.661923 0.489292 0.062 Uiso 1 1 calc R U . . .
C23 C 0.1573(3) 0.6406(6) 0.4937(3) 0.045(3) Uani 1 1 d . . . . .
H23A H 0.162936 0.681626 0.475644 0.068 Uiso 1 1 calc R U . . .
H23B H 0.151020 0.655021 0.524249 0.068 Uiso 1 1 calc R U . . .
H23C H 0.181736 0.610346 0.497372 0.068 Uiso 1 1 calc R U . . .
C24 C 0.1113(3) 0.5380(6) 0.4955(3) 0.051(3) Uani 1 1 d . . . . .
H24A H 0.136141 0.508804 0.500911 0.076 Uiso 1 1 calc R U . . .
H24B H 0.103124 0.552201 0.525286 0.076 Uiso 1 1 calc R U . . .
H24C H 0.088793 0.511690 0.477923 0.076 Uiso 1 1 calc R U . . .
C25 C 0.1748(2) 0.5385(4) 0.1195(2) 0.0253(16) Uani 1 1 d . . . . .
C26 C 0.2088(3) 0.5427(5) 0.0894(3) 0.038(2) Uani 1 1 d . . . . .
H26A H 0.232365 0.514552 0.103043 0.057 Uiso 1 1 calc R U . . .
H26B H 0.198669 0.525114 0.058430 0.057 Uiso 1 1 calc R U . . .
H26C H 0.217555 0.591058 0.087210 0.057 Uiso 1 1 calc R U . . .
C27 C 0.1372(3) 0.5809(5) 0.1004(3) 0.035(2) Uani 1 1 d . . . . .
H27A H 0.115921 0.576684 0.121031 0.053 Uiso 1 1 calc R U . . .
H27B H 0.145206 0.629752 0.098286 0.053 Uiso 1 1 calc R U . . .
H27C H 0.126320 0.563808 0.069506 0.053 Uiso 1 1 calc R U . . .
C28 C 0.1616(3) 0.4637(4) 0.1246(3) 0.039(2) Uani 1 1 d . . . . .
H28A H 0.139386 0.461815 0.144288 0.058 Uiso 1 1 calc R U . . .
H28B H 0.151483 0.444552 0.094010 0.058 Uiso 1 1 calc R U . . .
H28C H 0.185233 0.436331 0.138817 0.058 Uiso 1 1 calc R U . . .
C29 C 0.0420(2) 0.5041(4) 0.2346(3) 0.0268(17) Uani 1 1 d . . . . .
C30 C 0.0235(2) 0.4483(4) 0.2618(3) 0.0313(18) Uani 1 1 d . . . . .
H30A H 0.043258 0.410046 0.267845 0.047 Uiso 1 1 calc R U . . .
H30B H 0.017261 0.467557 0.291230 0.047 Uiso 1 1 calc R U . . .
H30C H -0.002049 0.431123 0.243902 0.047 Uiso 1 1 calc R U . . .
C31 C 0.0539(3) 0.4759(5) 0.1894(3) 0.039(2) Uani 1 1 d . . . . .
H31A H 0.065832 0.513292 0.172517 0.058 Uiso 1 1 calc R U . . .
H31B H 0.074351 0.438738 0.196046 0.058 Uiso 1 1 calc R U . . .
H31C H 0.029246 0.457525 0.170414 0.058 Uiso 1 1 calc R U . . .
C32 C 0.0116(3) 0.5631(5) 0.2252(4) 0.046(2) Uani 1 1 d . . . . .
H32A H 0.023575 0.599414 0.207561 0.069 Uiso 1 1 calc R U . . .
H32B H -0.013998 0.545896 0.207372 0.069 Uiso 1 1 calc R U . . .
H32C H 0.005311 0.582330 0.254700 0.069 Uiso 1 1 calc R U . . .
C33 C 0.1031(2) 0.2668(4) 0.3545(3) 0.0227(15) Uani 1 1 d . . . . .
C34 C 0.0838(2) 0.2623(5) 0.3992(3) 0.0314(18) Uani 1 1 d . . . . .
H34A H 0.105730 0.256451 0.425358 0.047 Uiso 1 1 calc R U . . .
H34B H 0.068400 0.304942 0.403294 0.047 Uiso 1 1 calc R U . . .
H34C H 0.064990 0.222462 0.397670 0.047 Uiso 1 1 calc R U . . .
C35 C 0.1296(3) 0.2041(4) 0.3487(3) 0.037(2) Uani 1 1 d . . . . .
H35A H 0.150738 0.199488 0.375738 0.056 Uiso 1 1 calc R U . . .
H35B H 0.112279 0.162359 0.345684 0.056 Uiso 1 1 calc R U . . .
H35C H 0.143153 0.209613 0.320733 0.056 Uiso 1 1 calc R U . . .
C36 C 0.0702(2) 0.2757(5) 0.3136(3) 0.0333(19) Uani 1 1 d . . . . .
H36A H 0.053396 0.316684 0.318271 0.050 Uiso 1 1 calc R U . . .
H36B H 0.083257 0.281751 0.285392 0.050 Uiso 1 1 calc R U . . .
H36C H 0.052383 0.234497 0.310343 0.050 Uiso 1 1 calc R U . . .
C37 C 0.2662(2) 0.1892(4) 0.3111(3) 0.0261(17) Uani 1 1 d . . . . .
C38 C 0.2456(3) 0.1444(4) 0.3450(3) 0.0322(19) Uani 1 1 d . . . . .
H38A H 0.263559 0.142124 0.374688 0.048 Uiso 1 1 calc R U . . .
H38B H 0.218947 0.164931 0.349630 0.048 Uiso 1 1 calc R U . . .
H38C H 0.241131 0.097520 0.332288 0.048 Uiso 1 1 calc R U . . .
C39 C 0.3088(3) 0.1612(5) 0.3053(3) 0.039(2) Uani 1 1 d . . . . .
H39A H 0.325801 0.158962 0.335676 0.059 Uiso 1 1 calc R U . . .
H39B H 0.306063 0.114622 0.291798 0.059 Uiso 1 1 calc R U . . .
H39C H 0.322045 0.191963 0.284868 0.059 Uiso 1 1 calc R U . . .
C40 C 0.2390(3) 0.1935(4) 0.2649(3) 0.0327(19) Uani 1 1 d . . . . .
H40A H 0.211768 0.211654 0.269561 0.049 Uiso 1 1 calc R U . . .
H40B H 0.251809 0.224432 0.244201 0.049 Uiso 1 1 calc R U . . .
H40C H 0.235827 0.147092 0.251132 0.049 Uiso 1 1 calc R U . . .
C41 C 0.3056(3) 0.3653(5) 0.1674(3) 0.036(2) Uani 1 1 d . . . . .
C42 C 0.2662(3) 0.3290(7) 0.1473(4) 0.073(4) Uani 1 1 d . . . . .
H42A H 0.254471 0.304348 0.172002 0.109 Uiso 1 1 calc R U . . .
H42B H 0.246203 0.363335 0.133212 0.109 Uiso 1 1 calc R U . . .
H42C H 0.272288 0.295697 0.123658 0.109 Uiso 1 1 calc R U . . .
C43 C 0.3353(4) 0.3128(6) 0.1910(4) 0.064(3) Uani 1 1 d . . . . .
H43A H 0.322161 0.288126 0.214640 0.096 Uiso 1 1 calc R U . . .
H43B H 0.342996 0.279593 0.168159 0.096 Uiso 1 1 calc R U . . .
H43C H 0.360228 0.336582 0.205789 0.096 Uiso 1 1 calc R U . . .
C44 C 0.3250(5) 0.4040(7) 0.1310(4) 0.083(5) Uani 1 1 d . . . . .
H44A H 0.305187 0.437851 0.115947 0.124 Uiso 1 1 calc R U . . .
H44B H 0.349828 0.428155 0.145435 0.124 Uiso 1 1 calc R U . . .
H44C H 0.332596 0.371166 0.107805 0.124 Uiso 1 1 calc R U . . .
C45 C 0.4532(3) 0.5262(5) 0.2087(4) 0.045(2) Uani 1 1 d . . . . .
C46 C 0.4635(5) 0.4501(7) 0.2228(6) 0.094(5) Uani 1 1 d . . . . .
H46A H 0.438246 0.421984 0.217425 0.141 Uiso 1 1 calc R U . . .
H46B H 0.484026 0.431858 0.204187 0.141 Uiso 1 1 calc R U . . .
H46C H 0.474689 0.448250 0.255686 0.141 Uiso 1 1 calc R U . . .
C47 C 0.4906(4) 0.5692(9) 0.2165(6) 0.095(5) Uani 1 1 d . U . . .
H47A H 0.502482 0.566268 0.249126 0.143 Uiso 1 1 calc R U . . .
H47B H 0.510800 0.552433 0.196950 0.143 Uiso 1 1 calc R U . . .
H47C H 0.483436 0.617489 0.208588 0.143 Uiso 1 1 calc R U . . .
C48 C 0.4320(4) 0.5259(10) 0.1608(4) 0.094(5) Uani 1 1 d . . . . .
H48A H 0.407539 0.495976 0.158879 0.141 Uiso 1 1 calc R U . . .
H48B H 0.423574 0.573196 0.151635 0.141 Uiso 1 1 calc R U . . .
H48C H 0.450937 0.508140 0.139997 0.141 Uiso 1 1 calc R U . . .
C49 C 0.4184(3) 0.8413(5) 0.1980(4) 0.046(3) Uani 1 1 d . . . . .
C50 C 0.4247(3) 0.9132(5) 0.2179(4) 0.059(3) Uani 1 1 d . . . . .
H50A H 0.438237 0.910266 0.249965 0.088 Uiso 1 1 calc R U . . .
H50B H 0.442089 0.940099 0.199422 0.088 Uiso 1 1 calc R U . . .
H50C H 0.397780 0.936186 0.217359 0.088 Uiso 1 1 calc R U . . .
C51 C 0.3975(3) 0.8428(6) 0.1484(4) 0.059(3) Uani 1 1 d . . . . .
H51A H 0.393981 0.795294 0.136651 0.089 Uiso 1 1 calc R U . . .
H51B H 0.370402 0.865158 0.147268 0.089 Uiso 1 1 calc R U . . .
H51C H 0.414711 0.869071 0.129330 0.089 Uiso 1 1 calc R U . . .
C52 C 0.4592(3) 0.8016(7) 0.2022(5) 0.072(4) Uani 1 1 d . . . . .
H52A H 0.454374 0.755055 0.189103 0.108 Uiso 1 1 calc R U . . .
H52B H 0.478811 0.826437 0.185369 0.108 Uiso 1 1 calc R U . . .
H52C H 0.470702 0.797827 0.234980 0.108 Uiso 1 1 calc R U . . .
C53 C 0.2362(2) 0.8272(4) 0.1239(2) 0.0238(16) Uani 1 1 d . . . . .
C54 C 0.2202(3) 0.7671(4) 0.0932(3) 0.0340(19) Uani 1 1 d . . . . .
H54A H 0.240201 0.728903 0.097065 0.051 Uiso 1 1 calc R U . . .
H54B H 0.193667 0.751305 0.101871 0.051 Uiso 1 1 calc R U . . .
H54C H 0.216300 0.782161 0.060776 0.051 Uiso 1 1 calc R U . . .
C55 C 0.2787(3) 0.8490(5) 0.1130(3) 0.036(2) Uani 1 1 d . . . . .
H55A H 0.288880 0.887901 0.133019 0.053 Uiso 1 1 calc R U . . .
H55B H 0.297947 0.809870 0.118467 0.053 Uiso 1 1 calc R U . . .
H55C H 0.276751 0.863336 0.080499 0.053 Uiso 1 1 calc R U . . .
C56 C 0.2061(3) 0.8875(4) 0.1189(3) 0.0325(19) Uani 1 1 d . . . . .
H56A H 0.217140 0.925601 0.139071 0.049 Uiso 1 1 calc R U . . .
H56B H 0.202079 0.903300 0.086631 0.049 Uiso 1 1 calc R U . . .
H56C H 0.179445 0.872443 0.127726 0.049 Uiso 1 1 calc R U . . .
C57 C 0.0628(2) 0.7506(4) 0.1342(2) 0.0250(16) Uani 1 1 d . . . . .
C58 C 0.0857(3) 0.7757(5) 0.0953(3) 0.037(2) Uani 1 1 d . . . . .
H58A H 0.101864 0.737423 0.084660 0.056 Uiso 1 1 calc R U . . .
H58B H 0.065737 0.792259 0.069521 0.056 Uiso 1 1 calc R U . . .
H58C H 0.104355 0.813725 0.106535 0.056 Uiso 1 1 calc R U . . .
C59 C 0.0376(3) 0.8082(5) 0.1515(3) 0.036(2) Uani 1 1 d . . . . .
H59A H 0.023080 0.790761 0.176548 0.054 Uiso 1 1 calc R U . . .
H59B H 0.055920 0.846434 0.163051 0.054 Uiso 1 1 calc R U . . .
H59C H 0.017301 0.824968 0.126037 0.054 Uiso 1 1 calc R U . . .
C60 C 0.0349(3) 0.6895(5) 0.1188(3) 0.046(2) Uani 1 1 d . . . . .
H60A H 0.051467 0.652222 0.107582 0.069 Uiso 1 1 calc R U . . .
H60B H 0.021739 0.672697 0.145040 0.069 Uiso 1 1 calc R U . . .
H60C H 0.013581 0.704268 0.093828 0.069 Uiso 1 1 calc R U . . .
C61 C -0.0007(2) 0.7371(5) 0.3309(3) 0.0332(19) Uani 1 1 d . . . . .
C62 C -0.0296(3) 0.6803(5) 0.3119(4) 0.050(3) Uani 1 1 d . . . . .
H62A H -0.023864 0.638302 0.330536 0.076 Uiso 1 1 calc R U . . .
H62B H -0.058260 0.694946 0.312889 0.076 Uiso 1 1 calc R U . . .
H62C H -0.025492 0.670704 0.279731 0.076 Uiso 1 1 calc R U . . .
C63 C -0.0084(3) 0.8029(5) 0.3032(3) 0.047(2) Uani 1 1 d . . . . .
H63A H 0.010842 0.838928 0.316385 0.071 Uiso 1 1 calc R U . . .
H63B H -0.004159 0.794158 0.270996 0.071 Uiso 1 1 calc R U . . .
H63C H -0.036927 0.818400 0.304154 0.071 Uiso 1 1 calc R U . . .
C64 C -0.0049(3) 0.7515(6) 0.3818(3) 0.053(3) Uani 1 1 d . . . . .
H64A H 0.014241 0.788723 0.393362 0.080 Uiso 1 1 calc R U . . .
H64B H -0.033336 0.765769 0.384467 0.080 Uiso 1 1 calc R U . . .
H64C H 0.001795 0.709378 0.400033 0.080 Uiso 1 1 calc R U . . .
C65 C 0.1353(2) 1.0006(4) 0.2342(3) 0.0302(18) Uani 1 1 d . . . . .
C66 C 0.1455(3) 1.0158(5) 0.1857(3) 0.043(2) Uani 1 1 d . . . . .
H66A H 0.175495 1.021527 0.186613 0.064 Uiso 1 1 calc R U . . .
H66B H 0.136140 0.977057 0.165098 0.064 Uiso 1 1 calc R U . . .
H66C H 0.131468 1.058443 0.174016 0.064 Uiso 1 1 calc R U . . .
C67 C 0.1513(3) 1.0585(4) 0.2674(3) 0.046(2) Uani 1 1 d . . . . .
H67A H 0.181123 1.064151 0.267166 0.069 Uiso 1 1 calc R U . . .
H67B H 0.137117 1.101986 0.257563 0.069 Uiso 1 1 calc R U . . .
H67C H 0.145784 1.046765 0.298736 0.069 Uiso 1 1 calc R U . . .
C68 C 0.0891(3) 0.9914(5) 0.2342(4) 0.041(2) Uani 1 1 d . . . . .
H68A H 0.083377 0.981712 0.265733 0.061 Uiso 1 1 calc R U . . .
H68B H 0.074719 1.033902 0.222811 0.061 Uiso 1 1 calc R U . . .
H68C H 0.079391 0.952515 0.213892 0.061 Uiso 1 1 calc R U . . .
C69 C 0.1577(2) 0.3368(4) 0.2135(3) 0.0264(17) Uani 1 1 d . . . . .
C70 C 0.1479(2) 0.2740(4) 0.1810(3) 0.038(2) Uani 1 1 d D . . . .
C71 C 0.3308(2) 0.6289(3) 0.1204(2) 0.0201(15) Uani 1 1 d . U . . .
C72 C 0.3426(3) 0.6223(5) 0.0717(4) 0.055(3) Uani 1 1 d D U . . .
C73 C 0.0782(4) 0.9564(5) 0.3837(4) 0.052(3) Uani 1 1 d D . . . .
C74 C 0.0596(3) 1.0157(5) 0.4099(3) 0.061(3) Uani 1 1 d D . . . .
C75 C 0.0152(2) 0.4822(4) 0.4008(3) 0.0239(16) Uani 1 1 d . . . . .
C76 C -0.0231(2) 0.4707(4) 0.4264(3) 0.0290(18) Uani 1 1 d . . . . .
C77 C 0.2171(6) 0.1982(7) 0.4749(5) 0.084(4) Uani 1 1 d D U . . .
C78 C 0.2098(5) 0.1341(7) 0.5046(5) 0.113(5) Uani 1 1 d D U . . .
C79 C 0.5131(3) 0.7450(8) 0.3368(6) 0.090(5) Uani 1 1 d D U . . .
C80 C 0.5537(4) 0.7636(7) 0.3689(4) 0.066(6) Uani 0.656(10) 1 d D U P C 1
C80' C 0.5555(9) 0.7682(17) 0.3170(10) 0.096(5) Uani 0.344(10) 1 d D U P C 2
C81 C 0.2912(3) 1.0071(4) 0.2019(3) 0.0299(18) Uani 1 1 d . . . . .
C82 C 0.2942(2) 1.0717(4) 0.1712(3) 0.044(2) Uani 1 1 d D . . . .
C85 C 0.1051(5) 0.3698(7) 0.5001(4) 0.082(4) Uani 1 1 d . U . . .
H85 H 0.078225 0.362859 0.483583 0.098 Uiso 1 1 calc R U . . .
C86 C 0.0773(4) 0.3422(7) 0.5703(4) 0.072(3) Uani 1 1 d . U . . .
H86A H 0.051184 0.340002 0.549397 0.107 Uiso 1 1 calc R U . . .
H86B H 0.075077 0.377081 0.594318 0.107 Uiso 1 1 calc R U . . .
H86C H 0.083242 0.296814 0.584732 0.107 Uiso 1 1 calc R U . . .
C87 C 0.1507(5) 0.3688(9) 0.5710(6) 0.105(4) Uani 1 1 d . U . . .
H87A H 0.148841 0.360411 0.603876 0.157 Uiso 1 1 calc R U . . .
H87B H 0.169811 0.335365 0.560004 0.157 Uiso 1 1 calc R U . . .
H87C H 0.160817 0.416040 0.567055 0.157 Uiso 1 1 calc R U . . .
C88 C 0.3576(5) 0.2408(9) 0.4976(5) 0.108(5) Uani 1 1 d D U . . .
H88 H 0.370856 0.256772 0.526622 0.129 Uiso 1 1 calc R U . . .
C89 C 0.3515(5) 0.1390(9) 0.4359(5) 0.100(4) Uani 1 1 d . U . . .
H89A H 0.354203 0.088312 0.436493 0.151 Uiso 1 1 calc R U . . .
H89B H 0.323608 0.151748 0.421727 0.151 Uiso 1 1 calc R U . . .
H89C H 0.371946 0.158809 0.417739 0.151 Uiso 1 1 calc R U . . .
C90 C 0.3771(5) 0.1101(9) 0.5159(5) 0.098(4) Uani 1 1 d . U . . .
H90A H 0.381884 0.128236 0.547611 0.148 Uiso 1 1 calc R U . . .
H90B H 0.357840 0.070875 0.514630 0.148 Uiso 1 1 calc R U . . .
H90C H 0.403375 0.094717 0.506496 0.148 Uiso 1 1 calc R U . . .
C91 C 0.5226(5) 0.5326(11) 0.3826(7) 0.123(5) Uani 1 1 d . U . . .
H91 H 0.538369 0.543794 0.358395 0.147 Uiso 1 1 calc R U . . .
C92 C 0.5652(8) 0.4757(15) 0.4549(8) 0.118(6) Uani 0.56(2) 1 d D U P D 1
H92A H 0.593427 0.489742 0.467157 0.177 Uiso 0.56(2) 1 calc R U P D 1
H92B H 0.546967 0.482558 0.478808 0.177 Uiso 0.56(2) 1 calc R U P D 1
H92C H 0.565026 0.426688 0.446078 0.177 Uiso 0.56(2) 1 calc R U P D 1
C92' C 0.5295(10) 0.494(2) 0.4511(10) 0.118(6) Uani 0.44(2) 1 d D . P D 2
H92D H 0.549455 0.481318 0.477858 0.177 Uiso 0.44(2) 1 calc R U P D 2
H92E H 0.511814 0.531950 0.459942 0.177 Uiso 0.44(2) 1 calc R U P D 2
H92F H 0.512379 0.454227 0.440688 0.177 Uiso 0.44(2) 1 calc R U P D 2
C93 C 0.5925(6) 0.5546(11) 0.3937(7) 0.151(6) Uani 1 1 d D U . . .
H93A H 0.617616 0.547081 0.415529 0.226 Uiso 1 1 calc R U . . .
H93B H 0.595812 0.533617 0.363797 0.226 Uiso 1 1 calc R U . . .
H93C H 0.587583 0.604581 0.389630 0.226 Uiso 1 1 calc R U . . .
C94 C 0.4571(8) 0.9146(13) 0.3754(9) 0.155(6) Uani 1 1 d . U . . .
H94 H 0.478410 0.921428 0.356493 0.186 Uiso 1 1 calc R U . . .
C95 C 0.5081(5) 0.9406(9) 0.4425(7) 0.113(4) Uani 1 1 d . U . . .
H95A H 0.507807 0.963530 0.472466 0.170 Uiso 1 1 calc R U . . .
H95B H 0.517325 0.892521 0.447400 0.170 Uiso 1 1 calc R U . . .
H95C H 0.527032 0.965300 0.424652 0.170 Uiso 1 1 calc R U . . .
C96 C 0.4327(5) 0.9696(9) 0.4424(7) 0.116(5) Uani 1 1 d . U . . .
H96A H 0.445100 0.987549 0.472536 0.174 Uiso 1 1 calc R U . . .
H96B H 0.418003 1.007098 0.424414 0.174 Uiso 1 1 calc R U . . .
H96C H 0.413118 0.932417 0.447108 0.174 Uiso 1 1 calc R U . . .
C97 C 0.0176(8) 0.1877(12) 0.5100(6) 0.129(5) Uani 1 1 d . U . . .
H97 H -0.009707 0.173939 0.513916 0.155 Uiso 1 1 calc R U . . .
C98 C 0.0897(7) 0.1736(11) 0.5215(6) 0.134(5) Uani 1 1 d . U . . .
H98A H 0.099725 0.146275 0.496907 0.201 Uiso 1 1 calc R U . . .
H98B H 0.107822 0.166023 0.550712 0.201 Uiso 1 1 calc R U . . .
H98C H 0.089852 0.222991 0.513417 0.201 Uiso 1 1 calc R U . . .
C99 C 0.0446(7) 0.0937(9) 0.5575(6) 0.123(5) Uani 1 1 d . U . . .
H99A H 0.072791 0.075580 0.564632 0.185 Uiso 1 1 calc R U . . .
H99B H 0.034547 0.108621 0.586260 0.185 Uiso 1 1 calc R U . . .
H99C H 0.026402 0.057322 0.542806 0.185 Uiso 1 1 calc R U . . .
C100 C 0.4773(7) 0.7357(12) 0.5745(7) 0.130(5) Uani 1 1 d . U . . .
H100 H 0.454501 0.744555 0.590947 0.156 Uiso 1 1 calc R U . . .
C101 C 0.4872(6) 0.8608(12) 0.5665(7) 0.137(5) Uani 1 1 d . U . . .
H10G H 0.507013 0.890699 0.553371 0.205 Uiso 1 1 calc R U . . .
H10H H 0.459275 0.869477 0.550635 0.205 Uiso 1 1 calc R U . . .
H10I H 0.488014 0.870815 0.599602 0.205 Uiso 1 1 calc R U . . .
C102 C 0.5310(5) 0.7736(10) 0.5360(5) 0.108(4) Uani 1 1 d . U . . .
H10J H 0.543572 0.817231 0.527740 0.161 Uiso 1 1 calc R U . . .
H10K H 0.551665 0.745569 0.555201 0.161 Uiso 1 1 calc R U . . .
H10L H 0.520851 0.747905 0.507680 0.161 Uiso 1 1 calc R U . . .
C103 C 0.5890(8) 0.5955(19) 0.1846(12) 0.181(7) Uani 1 1 d . U . . .
H103 H 0.601384 0.552114 0.193602 0.217 Uiso 1 1 calc R U . . .
C104 C 0.5969(6) 0.6113(13) 0.2571(10) 0.165(6) Uani 1 1 d . U . . .
H10M H 0.593358 0.643655 0.282206 0.248 Uiso 1 1 calc R U . . .
H10N H 0.580907 0.569019 0.260643 0.248 Uiso 1 1 calc R U . . .
H10O H 0.626255 0.599464 0.258171 0.248 Uiso 1 1 calc R U . . .
C105 C 0.5680(7) 0.7090(12) 0.2189(8) 0.148(6) Uani 1 1 d . U . . .
H10P H 0.570018 0.722581 0.251517 0.222 Uiso 1 1 calc R U . . .
H10Q H 0.584226 0.741037 0.202391 0.222 Uiso 1 1 calc R U . . .
H10R H 0.538913 0.710493 0.204940 0.222 Uiso 1 1 calc R U . . .
F1 F 0.1355(5) 0.2226(6) 0.2065(6) 0.050(3) Uani 0.73(4) 1 d D U P E 1
F2 F 0.1811(3) 0.2479(8) 0.1647(6) 0.051(3) Uani 0.73(4) 1 d D U P E 1
F3 F 0.1174(9) 0.2912(13) 0.1484(11) 0.053(4) Uani 0.73(4) 1 d D U P E 1
F1' F 0.1391(16) 0.2111(11) 0.1943(14) 0.051(4) Uani 0.27(4) 1 d D U P E 2
F2' F 0.1736(10) 0.269(2) 0.1495(11) 0.051(4) Uani 0.27(4) 1 d D U P E 2
F3' F 0.116(2) 0.280(4) 0.148(3) 0.051(4) Uani 0.27(4) 1 d D U P E 2
F4 F 0.3539(5) 0.5583(6) 0.0635(6) 0.096(4) Uani 0.683(11) 1 d D U P F 1
F5 F 0.3780(3) 0.6573(7) 0.0733(4) 0.088(3) Uani 0.683(11) 1 d D U P F 1
F6 F 0.3164(4) 0.6475(10) 0.0381(4) 0.098(4) Uani 0.683(11) 1 d D U P F 1
F4' F 0.3717(8) 0.5756(14) 0.0680(14) 0.097(5) Uani 0.317(11) 1 d D U P F 2
F5' F 0.3454(11) 0.6813(10) 0.0489(9) 0.100(4) Uani 0.317(11) 1 d D U P F 2
F6' F 0.3123(7) 0.5958(18) 0.0415(8) 0.098(4) Uani 0.317(11) 1 d D U P F 2
F7 F 0.0196(4) 1.0259(14) 0.3992(11) 0.082(4) Uani 0.414(14) 1 d D U P G 1
F8 F 0.0832(6) 1.0709(8) 0.4174(8) 0.083(4) Uani 0.414(14) 1 d D U P G 1
F9 F 0.0601(8) 0.9967(12) 0.4539(5) 0.084(4) Uani 0.414(14) 1 d D U P G 1
F7' F 0.0196(3) 1.0061(10) 0.4115(8) 0.083(4) Uani 0.586(14) 1 d D U P G 2
F8' F 0.0589(5) 1.0752(5) 0.3873(5) 0.078(3) Uani 0.586(14) 1 d D U P G 2
F9' F 0.0762(6) 1.0183(9) 0.4534(4) 0.091(4) Uani 0.586(14) 1 d D U P G 2
F10 F -0.02171(16) 0.4116(3) 0.44967(18) 0.0409(12) Uani 1 1 d . . . . .
F11 F -0.05790(14) 0.4693(3) 0.39698(18) 0.0447(13) Uani 1 1 d . . . . .
F12 F -0.02629(16) 0.5211(3) 0.45707(18) 0.0421(13) Uani 1 1 d . . . . .
F13 F 0.1941(6) 0.1506(8) 0.5432(5) 0.145(5) Uani 0.697(14) 1 d D U P H 1
F14 F 0.2426(6) 0.0945(9) 0.5165(7) 0.159(6) Uani 0.697(14) 1 d D U P H 1
F15 F 0.1798(7) 0.0972(10) 0.4823(6) 0.142(5) Uani 0.697(14) 1 d D U P H 1
F13' F 0.1792(15) 0.090(3) 0.4987(16) 0.143(5) Uani 0.303(14) 1 d D U P H 2
F14' F 0.2396(12) 0.124(2) 0.5393(14) 0.152(5) Uani 0.303(14) 1 d D U P H 2
F15' F 0.2276(13) 0.0852(14) 0.4816(12) 0.151(5) Uani 0.303(14) 1 d D U P H 2
F16 F 0.5851(3) 0.7232(7) 0.3627(6) 0.100(4) Uani 0.656(10) 1 d D U P C 1
F17 F 0.5524(4) 0.7596(9) 0.4142(4) 0.115(6) Uani 0.656(10) 1 d D . P C 1
F18 F 0.5624(4) 0.8288(7) 0.3616(8) 0.097(4) Uani 0.656(10) 1 d D U P C 1
F16' F 0.5841(7) 0.7208(14) 0.3277(12) 0.096(5) Uani 0.344(10) 1 d D U P C 2
F17' F 0.5718(9) 0.8086(19) 0.3508(14) 0.097(5) Uani 0.344(10) 1 d D U P C 2
F18' F 0.5652(6) 0.8003(12) 0.2801(9) 0.093(9) Uani 0.344(10) 1 d D . P C 2
F19 F 0.2573(3) 1.0871(6) 0.1472(3) 0.073(3) Uani 0.834(13) 1 d D U P I 1
F20 F 0.3200(4) 1.0661(5) 0.1402(4) 0.062(3) Uani 0.834(13) 1 d D U P I 1
F21 F 0.3042(3) 1.1269(3) 0.1962(3) 0.062(2) Uani 0.834(13) 1 d D U P I 1
F19' F 0.2672(13) 1.122(2) 0.1656(18) 0.069(4) Uani 0.166(13) 1 d D U P I 2
F20' F 0.311(2) 1.046(3) 0.1363(18) 0.065(4) Uani 0.166(13) 1 d D U P I 2
F21' F 0.3282(9) 1.105(2) 0.1885(13) 0.065(4) Uani 0.166(13) 1 d D U P I 2
C83 C 0.2700(6) 0.6406(16) 0.4037(8) 0.028(2) Uani 0.5 1 d . U P J 1
O15 O 0.2773(8) 0.6909(10) 0.3823(6) 0.035(3) Uani 0.5 1 d . U P J 1
O16 O 0.2943(10) 0.5950(12) 0.3984(10) 0.034(3) Uani 0.5 1 d . U P J 1
O17 O 0.2377(3) 0.6273(6) 0.4177(4) 0.031(2) Uani 0.5 1 d . U P J 1
O15' O 0.2796(8) 0.7049(10) 0.3932(6) 0.036(3) Uani 0.5 1 d . U P K 2
O16' O 0.2974(9) 0.5828(11) 0.3937(9) 0.028(3) Uani 0.5 1 d . U P K 2
H16' H 0.308506 0.561565 0.417252 0.041 Uiso 0.5 1 calc R U P K 2
C83' C 0.2807(6) 0.6405(16) 0.4063(7) 0.028(2) Uani 0.5 1 d D U P K 2
C84 C 0.2854(3) 0.6551(6) 0.4591(5) 0.033(3) Uani 0.5 1 d D U P K 2
F22 F 0.2480(4) 0.6433(8) 0.4700(5) 0.071(4) Uani 0.5 1 d D . P K 2
F23 F 0.2953(4) 0.7187(6) 0.4728(6) 0.081(5) Uani 0.5 1 d D . P K 2
F24 F 0.3104(4) 0.6130(8) 0.4852(4) 0.080(5) Uani 0.5 1 d D . P K 2
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'
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'
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'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/c9nj05076k 2020
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
S1 Ag1 S3 166.26(6) . . ?
S1 Ag1 Ag9 132.33(5) . . ?
S3 Ag1 Ag9 58.37(4) . . ?
S1 Ag1 Ag3 113.46(4) . . ?
S3 Ag1 Ag3 53.48(4) . . ?
Ag9 Ag1 Ag3 94.54(2) . . ?
S1 Ag1 Ag12 108.76(13) . . ?
S3 Ag1 Ag12 70.04(12) . . ?
Ag9 Ag1 Ag12 108.51(13) . . ?
Ag3 Ag1 Ag12 90.85(4) . . ?
S1 Ag1 Ag2 54.31(4) . . ?
S3 Ag1 Ag2 112.85(4) . . ?
Ag9 Ag1 Ag2 130.53(3) . . ?
Ag3 Ag1 Ag2 59.378(18) . . ?
Ag12 Ag1 Ag2 112.69(10) . . ?
S1 Ag1 Ag10 54.09(4) . . ?
S3 Ag1 Ag10 117.22(4) . . ?
Ag9 Ag1 Ag10 168.77(3) . . ?
Ag3 Ag1 Ag10 89.59(2) . . ?
Ag12 Ag1 Ag10 60.91(13) . . ?
Ag2 Ag1 Ag10 60.334(19) . . ?
S1 Ag1 Ag1' 118.9(6) . . ?
S3 Ag1 Ag1' 61.1(6) . . ?
Ag9 Ag1 Ag1' 98.3(7) . . ?
Ag3 Ag1 Ag1' 89.15(18) . . ?
Ag2 Ag1 Ag1' 120.3(5) . . ?
Ag10 Ag1 Ag1' 71.3(7) . . ?
S1 Ag1 Ag4 56.63(4) . . ?
S3 Ag1 Ag4 133.35(4) . . ?
Ag9 Ag1 Ag4 75.73(2) . . ?
Ag3 Ag1 Ag4 129.70(2) . . ?
Ag12 Ag1 Ag4 139.30(4) . . ?
Ag2 Ag1 Ag4 89.71(2) . . ?
Ag10 Ag1 Ag4 109.43(2) . . ?
Ag1' Ag1 Ag4 140.70(15) . . ?
S1 Ag1 Ag13 57.26(4) . . ?
S3 Ag1 Ag13 129.88(5) . . ?
Ag9 Ag1 Ag13 116.03(2) . . ?
Ag3 Ag1 Ag13 145.67(2) . . ?
Ag12 Ag1 Ag13 65.79(8) . . ?
Ag2 Ag1 Ag13 105.21(2) . . ?
Ag10 Ag1 Ag13 57.531(18) . . ?
Ag1' Ag1 Ag13 72.1(4) . . ?
Ag4 Ag1 Ag13 75.95(2) . . ?
S1 Ag2 S2 163.69(6) . . ?
S1 Ag2 Ag3 112.49(5) . . ?
S2 Ag2 Ag3 53.65(4) . . ?
S1 Ag2 Ag1 52.55(4) . . ?
S2 Ag2 Ag1 113.65(5) . . ?
Ag3 Ag2 Ag1 60.162(18) . . ?
S1 Ag2 Ag10 54.89(4) . . ?
S2 Ag2 Ag10 113.02(5) . . ?
Ag3 Ag2 Ag10 91.52(2) . . ?
Ag1 Ag2 Ag10 62.913(19) . . ?
S1 Ag2 Ag6 132.27(5) . . ?
S2 Ag2 Ag6 63.49(4) . . ?
Ag3 Ag2 Ag6 102.43(2) . . ?
Ag1 Ag2 Ag6 140.60(3) . . ?
Ag10 Ag2 Ag6 156.47(3) . . ?
S1 Ag2 Ag11 114.95(5) . . ?
S2 Ag2 Ag11 54.75(4) . . ?
Ag3 Ag2 Ag11 69.59(2) . . ?
Ag1 Ag2 Ag11 99.39(2) . . ?
Ag10 Ag2 Ag11 60.087(19) . . ?
Ag6 Ag2 Ag11 107.01(2) . . ?
S1 Ag2 Ag5 62.82(4) . . ?
S2 Ag2 Ag5 133.11(5) . . ?
Ag3 Ag2 Ag5 142.69(3) . . ?
Ag1 Ag2 Ag5 102.06(2) . . ?
Ag10 Ag2 Ag5 109.83(2) . . ?
Ag6 Ag2 Ag5 69.628(19) . . ?
Ag11 Ag2 Ag5 147.59(3) . . ?
S3 Ag3 S2 168.02(6) . . ?
S3 Ag3 Ag2' 68.8(10) . . ?
S2 Ag3 Ag2' 111.7(10) . . ?
S3 Ag3 Ag2 114.07(4) . . ?
S2 Ag3 Ag2 54.67(4) . . ?
Ag2' Ag3 Ag2 119.2(8) . . ?
S3 Ag3 Ag1 53.61(4) . . ?
S2 Ag3 Ag1 114.97(5) . . ?
Ag2' Ag3 Ag1 94.7(3) . . ?
Ag2 Ag3 Ag1 60.460(18) . . ?
S3 Ag3 Ag8 57.94(4) . . ?
S2 Ag3 Ag8 131.19(5) . . ?
Ag2' Ag3 Ag8 103.7(10) . . ?
Ag2 Ag3 Ag8 130.14(3) . . ?
Ag1 Ag3 Ag8 93.72(2) . . ?
S3 Ag3 Ag18 131.19(5) . . ?
S2 Ag3 Ag18 54.99(4) . . ?
Ag2' Ag3 Ag18 65.7(8) . . ?
Ag2 Ag3 Ag18 102.89(2) . . ?
Ag1 Ag3 Ag18 145.32(3) . . ?
Ag8 Ag3 Ag18 117.92(2) . . ?
S3 Ag3 Ag19 61.47(12) . . ?
S2 Ag3 Ag19 119.36(11) . . ?
Ag2 Ag3 Ag19 123.21(6) . . ?
Ag1 Ag3 Ag19 91.45(10) . . ?
Ag8 Ag3 Ag19 97.02(7) . . ?
Ag18 Ag3 Ag19 72.03(11) . . ?
S3 Ag3 Ag7 130.81(5) . . ?
S2 Ag3 Ag7 57.33(5) . . ?
Ag2' Ag3 Ag7 138.1(3) . . ?
Ag2 Ag3 Ag7 88.60(2) . . ?
Ag1 Ag3 Ag7 127.13(3) . . ?
Ag8 Ag3 Ag7 73.86(2) . . ?
Ag18 Ag3 Ag7 78.44(2) . . ?
Ag19 Ag3 Ag7 140.25(9) . . ?
S9 Ag4 S4 149.85(6) . . ?
S9 Ag4 S1 119.38(6) . . ?
S4 Ag4 S1 88.04(6) . . ?
S9 Ag4 Ag25 54.06(4) . . ?
S4 Ag4 Ag25 114.84(5) . . ?
S1 Ag4 Ag25 96.33(4) . . ?
S9 Ag4 Ag1 78.55(4) . . ?
S4 Ag4 Ag1 131.60(5) . . ?
S1 Ag4 Ag1 48.10(4) . . ?
Ag25 Ag4 Ag1 92.61(2) . . ?
S9 Ag4 Ag26 113.11(5) . . ?
S4 Ag4 Ag26 50.52(5) . . ?
S1 Ag4 Ag26 89.21(4) . . ?
Ag25 Ag4 Ag26 64.52(2) . . ?
Ag1 Ag4 Ag26 130.42(2) . . ?
S5 Ag5 S4 170.05(7) . . ?
S5 Ag5 Ag27 116.89(5) . . ?
S4 Ag5 Ag27 54.58(5) . . ?
S5 Ag5 Ag2 66.87(5) . . ?
S4 Ag5 Ag2 122.48(5) . . ?
Ag27 Ag5 Ag2 135.94(3) . . ?
S5 Ag6 S6 168.10(7) . . ?
S5 Ag6 Ag28 116.92(5) . . ?
S6 Ag6 Ag28 54.98(5) . . ?
S5 Ag6 Ag2 67.68(5) . . ?
S6 Ag6 Ag2 124.18(6) . . ?
Ag28 Ag6 Ag2 135.51(3) . . ?
S7 Ag7 O15 91.2(5) . . ?
S7 Ag7 S6 147.59(7) . . ?
O15 Ag7 S6 103.6(5) . . ?
S7 Ag7 S2 116.42(6) . . ?
O15 Ag7 S2 94.7(3) . . ?
S6 Ag7 S2 91.24(6) . . ?
S7 Ag7 Ag3 77.74(5) . . ?
O15 Ag7 Ag3 65.1(4) . . ?
S6 Ag7 Ag3 134.62(6) . . ?
S2 Ag7 Ag3 49.43(4) . . ?
S7 Ag7 Ag29 106.22(5) . . ?
O15 Ag7 Ag29 153.5(5) . . ?
S6 Ag7 Ag29 51.64(5) . . ?
S2 Ag7 Ag29 95.04(4) . . ?
Ag3 Ag7 Ag29 137.19(3) . . ?
S7 Ag8 S8 141.37(7) . . ?
S7 Ag8 S3 126.20(6) . . ?
S8 Ag8 S3 91.80(6) . . ?
S7 Ag8 Ag3 81.15(5) . . ?
S8 Ag8 Ag3 135.79(5) . . ?
S3 Ag8 Ag3 51.58(4) . . ?
S7 Ag8 Ag20 114.46(6) . . ?
S8 Ag8 Ag20 50.39(5) . . ?
S3 Ag8 Ag20 91.47(4) . . ?
Ag3 Ag8 Ag20 137.30(3) . . ?
S7 Ag8 Ag9 160.32(6) . . ?
S8 Ag8 Ag9 50.65(5) . . ?
S3 Ag8 Ag9 50.58(4) . . ?
Ag3 Ag8 Ag9 85.15(2) . . ?
Ag20 Ag8 Ag9 85.17(2) . . ?
S9 Ag9 S8 137.41(6) . . ?
S9 Ag9 S3 131.26(6) . . ?
S8 Ag9 S3 91.06(6) . . ?
S9 Ag9 Ag1 84.10(4) . . ?
S8 Ag9 Ag1 135.82(5) . . ?
S3 Ag9 Ag1 52.60(4) . . ?
S9 Ag9 Ag21 111.58(5) . . ?
S8 Ag9 Ag21 51.41(5) . . ?
S3 Ag9 Ag21 93.85(4) . . ?
Ag1 Ag9 Ag21 139.84(3) . . ?
S9 Ag9 Ag8 159.97(5) . . ?
S8 Ag9 Ag8 49.23(5) . . ?
S3 Ag9 Ag8 51.11(4) . . ?
Ag1 Ag9 Ag8 86.59(2) . . ?
Ag21 Ag9 Ag8 86.80(2) . . ?
O1 Ag10 S10 119.69(17) . . ?
O1 Ag10 S1 101.95(17) . . ?
S10 Ag10 S1 136.40(6) . . ?
O1 Ag10 Ag2 133.60(16) . . ?
S10 Ag10 Ag2 100.34(5) . . ?
S1 Ag10 Ag2 51.57(4) . . ?
O1 Ag10 Ag13 77.58(15) . . ?
S10 Ag10 Ag13 115.85(5) . . ?
S1 Ag10 Ag13 58.62(4) . . ?
Ag2 Ag10 Ag13 106.60(2) . . ?
O1 Ag10 Ag12 117.24(15) . . ?
S10 Ag10 Ag12 50.55(5) . . ?
S1 Ag10 Ag12 100.46(5) . . ?
Ag2 Ag10 Ag12 105.81(5) . . ?
Ag13 Ag10 Ag12 66.29(3) . . ?
O1 Ag10 Ag1 139.11(16) . . ?
S10 Ag10 Ag1 88.28(4) . . ?
S1 Ag10 Ag1 49.29(4) . . ?
Ag2 Ag10 Ag1 56.752(18) . . ?
Ag13 Ag10 Ag1 62.84(2) . . ?
Ag12 Ag10 Ag1 56.47(4) . . ?
O1 Ag10 Ag11 123.40(16) . . ?
S10 Ag10 Ag11 53.85(5) . . ?
S1 Ag10 Ag11 113.83(4) . . ?
Ag2 Ag10 Ag11 62.290(19) . . ?
Ag13 Ag10 Ag11 158.83(3) . . ?
Ag12 Ag10 Ag11 98.20(4) . . ?
Ag1 Ag10 Ag11 96.86(2) . . ?
O1 Ag10 Ag15 69.10(15) . . ?
S10 Ag10 Ag15 140.70(5) . . ?
S1 Ag10 Ag15 64.11(4) . . ?
Ag2 Ag10 Ag15 64.98(2) . . ?
Ag13 Ag10 Ag15 103.41(2) . . ?
Ag12 Ag10 Ag15 164.57(4) . . ?
Ag1 Ag10 Ag15 109.05(2) . . ?
Ag11 Ag10 Ag15 88.42(2) . . ?
O3 Ag11 S10 109.6(3) . . ?
O3 Ag11 S14 99.7(2) . . ?
S10 Ag11 S14 106.76(6) . . ?
O3 Ag11 S2 112.0(2) . . ?
S10 Ag11 S2 120.15(6) . . ?
S14 Ag11 S2 106.47(6) . . ?
O3 Ag11 Ag18 77.4(2) . . ?
S10 Ag11 Ag18 97.94(5) . . ?
S14 Ag11 Ag18 154.49(5) . . ?
S2 Ag11 Ag18 53.71(4) . . ?
O3 Ag11 Ag16 91.5(3) . . ?
S10 Ag11 Ag16 151.50(5) . . ?
S14 Ag11 Ag16 49.10(5) . . ?
S2 Ag11 Ag16 65.00(4) . . ?
Ag18 Ag11 Ag16 105.41(3) . . ?
O3 Ag11 Ag10 142.3(2) . . ?
S10 Ag11 Ag10 52.41(4) . . ?
S14 Ag11 Ag10 63.41(4) . . ?
S2 Ag11 Ag10 105.29(4) . . ?
Ag18 Ag11 Ag10 132.45(3) . . ?
Ag16 Ag11 Ag10 99.22(3) . . ?
O3 Ag11 Ag2 154.6(2) . . ?
S10 Ag11 Ag2 95.63(4) . . ?
S14 Ag11 Ag2 74.72(5) . . ?
S2 Ag11 Ag2 49.23(4) . . ?
Ag18 Ag11 Ag2 96.95(3) . . ?
Ag16 Ag11 Ag2 65.86(2) . . ?
Ag10 Ag11 Ag2 57.623(18) . . ?
S11 Ag12 S10 156.1(3) . . ?
S11 Ag12 Ag1 82.07(6) . . ?
S10 Ag12 Ag1 95.23(12) . . ?
S11 Ag12 Ag10 104.67(17) . . ?
S10 Ag12 Ag10 54.30(13) . . ?
Ag1 Ag12 Ag10 62.62(9) . . ?
S11 Ag12 Ag19 147.3(3) . . ?
S10 Ag12 Ag19 55.91(10) . . ?
Ag1 Ag12 Ag19 90.23(11) . . ?
Ag10 Ag12 Ag19 99.65(15) . . ?
S11 Ag12 Ag13 48.09(8) . . ?
S10 Ag12 Ag13 110.0(2) . . ?
Ag1 Ag12 Ag13 61.26(7) . . ?
Ag10 Ag12 Ag13 56.58(10) . . ?
Ag19 Ag12 Ag13 148.39(16) . . ?
S11 Ag1' S18 124.1(14) . . ?
S11 Ag1' S10 131.9(16) . . ?
S18 Ag1' S10 100.9(3) . . ?
S11 Ag1' S3 105.1(3) . . ?
S18 Ag1' S3 84.6(8) . . ?
S10 Ag1' S3 94.2(5) . . ?
S11 Ag1' Ag22 79.9(8) . . ?
S18 Ag1' Ag22 51.9(8) . . ?
S10 Ag1' Ag22 147.9(9) . . ?
S3 Ag1' Ag22 69.2(7) . . ?
S11 Ag1' Ag2' 162.7(7) . . ?
S18 Ag1' Ag2' 65.9(10) . . ?
S10 Ag1' Ag2' 48.3(10) . . ?
S3 Ag1' Ag2' 59.8(5) . . ?
Ag22 Ag1' Ag2' 100.3(13) . . ?
S11 Ag1' Ag1 77.9(6) . . ?
S18 Ag1' Ag1 132.4(7) . . ?
S10 Ag1' Ag1 84.0(9) . . ?
S3 Ag1' Ag1 47.9(2) . . ?
Ag22 Ag1' Ag1 102.1(4) . . ?
Ag2' Ag1' Ag1 85.2(6) . . ?
O2 Ag13 S11 108.3(2) . . ?
O2 Ag13 S12 91.8(2) . . ?
S11 Ag13 S12 128.62(6) . . ?
O2 Ag13 S1 114.47(18) . . ?
S11 Ag13 S1 122.31(6) . . ?
S12 Ag13 S1 87.24(5) . . ?
O2 Ag13 Ag10 78.97(16) . . ?
S11 Ag13 Ag10 103.40(5) . . ?
S12 Ag13 Ag10 127.07(5) . . ?
S1 Ag13 Ag10 52.55(4) . . ?
O2 Ag13 Ag25 132.73(17) . . ?
S11 Ag13 Ag25 85.15(5) . . ?
S12 Ag13 Ag25 49.56(4) . . ?
S1 Ag13 Ag25 92.49(4) . . ?
Ag10 Ag13 Ag25 143.30(3) . . ?
O2 Ag13 Ag1 137.52(16) . . ?
S11 Ag13 Ag1 75.25(5) . . ?
S12 Ag13 Ag1 119.66(5) . . ?
S1 Ag13 Ag1 47.06(4) . . ?
Ag10 Ag13 Ag1 59.625(19) . . ?
Ag25 Ag13 Ag1 89.43(2) . . ?
O2 Ag13 Ag12 97.9(2) . . ?
S11 Ag13 Ag12 46.27(9) . . ?
S12 Ag13 Ag12 170.15(9) . . ?
S1 Ag13 Ag12 90.20(6) . . ?
Ag10 Ag13 Ag12 57.13(9) . . ?
Ag25 Ag13 Ag12 121.14(9) . . ?
Ag1 Ag13 Ag12 52.95(3) . . ?
O2 Ag13 Ag14 81.2(2) . . ?
S11 Ag13 Ag14 169.88(5) . . ?
S12 Ag13 Ag14 45.66(4) . . ?
S1 Ag13 Ag14 53.68(4) . . ?
Ag10 Ag13 Ag14 81.42(2) . . ?
Ag25 Ag13 Ag14 85.77(2) . . ?
Ag1 Ag13 Ag14 100.20(2) . . ?
Ag12 Ag13 Ag14 137.54(8) . . ?
S13 Ag14 S12 164.21(7) . . ?
S13 Ag14 S1 100.47(6) . . ?
S12 Ag14 S1 91.73(6) . . ?
S13 Ag14 Ag26 113.81(5) . . ?
S12 Ag14 Ag26 55.04(5) . . ?
S1 Ag14 Ag26 92.86(4) . . ?
S13 Ag14 Ag27 53.43(5) . . ?
S12 Ag14 Ag27 115.02(5) . . ?
S1 Ag14 Ag27 99.00(4) . . ?
Ag26 Ag14 Ag27 60.52(2) . . ?
S13 Ag14 Ag15 46.37(5) . . ?
S12 Ag14 Ag15 149.30(5) . . ?
S1 Ag14 Ag15 62.30(4) . . ?
Ag26 Ag14 Ag15 136.08(3) . . ?
Ag27 Ag14 Ag15 86.71(2) . . ?
S13 Ag14 Ag13 143.39(5) . . ?
S12 Ag14 Ag13 52.40(5) . . ?
S1 Ag14 Ag13 52.70(4) . . ?
Ag26 Ag14 Ag13 94.00(2) . . ?
Ag27 Ag14 Ag13 142.91(3) . . ?
Ag15 Ag14 Ag13 97.09(2) . . ?
S13 Ag15 S14 163.02(7) . . ?
S13 Ag15 Ag14 46.63(5) . . ?
S14 Ag15 Ag14 137.93(6) . . ?
S13 Ag15 Ag10 124.43(5) . . ?
S14 Ag15 Ag10 62.21(5) . . ?
Ag14 Ag15 Ag10 77.98(2) . . ?
S15 Ag16 S14 158.45(8) . . ?
S15 Ag16 Ag11 114.44(6) . . ?
S14 Ag16 Ag11 56.43(5) . . ?
S15 Ag17 S16 159.18(9) . . ?
S15 Ag17 S2 86.81(6) . . ?
S16 Ag17 S2 98.83(6) . . ?
S15 Ag17 Ag29 108.91(6) . . ?
S16 Ag17 Ag29 51.24(6) . . ?
S2 Ag17 Ag29 91.54(4) . . ?
S15 Ag17 Ag18 125.75(5) . . ?
S16 Ag17 Ag18 70.69(6) . . ?
S2 Ag17 Ag18 48.92(4) . . ?
Ag29 Ag17 Ag18 102.70(3) . . ?
S15 Ag17 Ag28 50.11(6) . . ?
S16 Ag17 Ag28 109.57(6) . . ?
S2 Ag17 Ag28 89.90(4) . . ?
Ag29 Ag17 Ag28 58.83(2) . . ?
Ag18 Ag17 Ag28 136.45(3) . . ?
O4 Ag18 S17 116.2(2) . . ?
O4 Ag18 S2 110.8(2) . . ?
S17 Ag18 S2 132.42(6) . . ?
O4 Ag18 Ag30 108.5(2) . . ?
S17 Ag18 Ag30 62.76(7) . . ?
S2 Ag18 Ag30 109.07(11) . . ?
O4 Ag18 Ag11 83.12(19) . . ?
S17 Ag18 Ag11 120.62(5) . . ?
S2 Ag18 Ag11 57.56(4) . . ?
Ag30 Ag18 Ag11 165.51(11) . . ?
O4 Ag18 Ag3 154.27(19) . . ?
S17 Ag18 Ag3 81.48(5) . . ?
S2 Ag18 Ag3 51.73(4) . . ?
Ag30 Ag18 Ag3 96.10(10) . . ?
Ag11 Ag18 Ag3 71.46(2) . . ?
O4 Ag18 Ag2' 121.5(6) . . ?
S17 Ag18 Ag2' 48.9(7) . . ?
S2 Ag18 Ag2' 99.5(3) . . ?
Ag11 Ag18 Ag2' 72.6(7) . . ?
Ag3 Ag18 Ag2' 54.9(2) . . ?
O4 Ag18 Ag17 64.4(3) . . ?
S17 Ag18 Ag17 150.97(5) . . ?
S2 Ag18 Ag17 60.62(4) . . ?
Ag30 Ag18 Ag17 89.01(5) . . ?
Ag11 Ag18 Ag17 88.40(2) . . ?
Ag3 Ag18 Ag17 109.85(2) . . ?
Ag2' Ag18 Ag17 158.4(5) . . ?
O4 Ag18 Ag3' 113.1(3) . . ?
S17 Ag18 Ag3' 66.7(4) . . ?
S2 Ag18 Ag3' 101.7(5) . . ?
Ag11 Ag18 Ag3' 158.2(5) . . ?
Ag3 Ag18 Ag3' 90.6(4) . . ?
Ag2' Ag18 Ag3' 107.7(8) . . ?
Ag17 Ag18 Ag3' 86.1(3) . . ?
S17 Ag19 S10 124.5(3) . . ?
S17 Ag19 S18 129.62(17) . . ?
S10 Ag19 S18 100.95(19) . . ?
S17 Ag19 S3 107.87(16) . . ?
S10 Ag19 S3 98.30(11) . . ?
S18 Ag19 S3 82.91(16) . . ?
S17 Ag19 Ag23 88.19(9) . . ?
S10 Ag19 Ag23 147.3(3) . . ?
S18 Ag19 Ag23 49.36(12) . . ?
S3 Ag19 Ag23 68.17(10) . . ?
S17 Ag19 Ag3 79.31(18) . . ?
S10 Ag19 Ag3 83.00(14) . . ?
S18 Ag19 Ag3 131.45(15) . . ?
S3 Ag19 Ag3 48.94(8) . . ?
Ag23 Ag19 Ag3 105.96(9) . . ?
S17 Ag19 Ag12 164.2(3) . . ?
S10 Ag19 Ag12 49.53(13) . . ?
S18 Ag19 Ag12 64.08(17) . . ?
S3 Ag19 Ag12 62.78(10) . . ?
Ag23 Ag19 Ag12 99.1(2) . . ?
Ag3 Ag19 Ag12 85.14(9) . . ?
S17 Ag2' S10 142(2) . . ?
S17 Ag2' Ag3 85.4(5) . . ?
S10 Ag2' Ag3 91.4(11) . . ?
S17 Ag2' Ag1' 158(2) . . ?
S10 Ag2' Ag1' 58.9(7) . . ?
Ag3 Ag2' Ag1' 90.5(5) . . ?
S17 Ag2' Ag18 50.1(6) . . ?
S10 Ag2' Ag18 96.5(17) . . ?
Ag3 Ag2' Ag18 59.4(7) . . ?
Ag1' Ag2' Ag18 142.1(14) . . ?
S17 Ag2' Ag23 81.3(12) . . ?
S10 Ag2' Ag23 136.0(12) . . ?
Ag3 Ag2' Ag23 100.8(10) . . ?
Ag1' Ag2' Ag23 78.7(13) . . ?
Ag18 Ag2' Ag23 126.1(7) . . ?
O5 Ag20 S20 112.7(2) . . ?
O5 Ag20 S8 109.7(2) . . ?
S20 Ag20 S8 137.61(7) . . ?
O5 Ag20 Ag21 82.3(2) . . ?
S20 Ag20 Ag21 130.62(6) . . ?
S8 Ag20 Ag21 54.47(6) . . ?
O5 Ag20 Ag8 158.8(3) . . ?
S20 Ag20 Ag8 85.92(5) . . ?
S8 Ag20 Ag8 52.79(5) . . ?
Ag21 Ag20 Ag8 93.36(3) . . ?
O6 Ag21 S19 117.6(2) . . ?
O6 Ag21 S8 107.2(2) . . ?
S19 Ag21 S8 135.26(7) . . ?
O6 Ag21 Ag20 81.8(2) . . ?
S19 Ag21 Ag20 130.31(5) . . ?
S8 Ag21 Ag20 54.09(5) . . ?
O6 Ag21 Ag9 158.2(2) . . ?
S19 Ag21 Ag9 81.17(5) . . ?
S8 Ag21 Ag9 55.20(5) . . ?
Ag20 Ag21 Ag9 94.61(3) . . ?
S19 Ag22 S18 177.42(7) . . ?
S19 Ag22 Ag1' 121.9(4) . . ?
S18 Ag22 Ag1' 57.6(4) . . ?
S19 Ag22 Ag23 127.23(5) . . ?
S18 Ag22 Ag23 50.74(5) . . ?
Ag1' Ag22 Ag23 88.4(2) . . ?
S20 Ag23 S18 177.99(7) . . ?
S20 Ag23 Ag19 119.48(13) . . ?
S18 Ag23 Ag19 60.02(13) . . ?
S20 Ag23 Ag22 130.51(5) . . ?
S18 Ag23 Ag22 51.44(5) . . ?
Ag19 Ag23 Ag22 89.97(10) . . ?
S20 Ag23 Ag2' 116.3(2) . . ?
S18 Ag23 Ag2' 63.2(2) . . ?
Ag22 Ag23 Ag2' 92.3(2) . . ?
O8 Ag24 S11 121.66(16) . . ?
O8 Ag24 S19 105.89(15) . . ?
S11 Ag24 S19 101.73(7) . . ?
O8 Ag24 S9 108.48(14) . . ?
S11 Ag24 S9 110.05(6) . . ?
S19 Ag24 S9 108.08(6) . . ?
O8 Ag24 Ag25 81.56(14) . . ?
S11 Ag24 Ag25 87.84(5) . . ?
S19 Ag24 Ag25 161.58(5) . . ?
S9 Ag24 Ag25 53.56(4) . . ?
O7 Ag25 S12 113.14(15) . . ?
O7 Ag25 S9 109.74(15) . . ?
S12 Ag25 S9 137.12(6) . . ?
O7 Ag25 Ag24 79.65(14) . . ?
S12 Ag25 Ag24 132.81(5) . . ?
S9 Ag25 Ag24 55.65(4) . . ?
O7 Ag25 Ag4 153.70(16) . . ?
S12 Ag25 Ag4 87.62(5) . . ?
S9 Ag25 Ag4 51.67(4) . . ?
Ag24 Ag25 Ag4 98.37(2) . . ?
O7 Ag25 Ag13 126.58(16) . . ?
S12 Ag25 Ag13 55.28(5) . . ?
S9 Ag25 Ag13 98.07(4) . . ?
Ag24 Ag25 Ag13 80.10(2) . . ?
Ag4 Ag25 Ag13 78.11(2) . . ?
O7 Ag25 Ag26 121.09(14) . . ?
S12 Ag25 Ag26 48.73(5) . . ?
S9 Ag25 Ag26 107.13(5) . . ?
Ag24 Ag25 Ag26 158.29(3) . . ?
Ag4 Ag25 Ag26 60.326(19) . . ?
Ag13 Ag25 Ag26 90.59(2) . . ?
O9 Ag26 O18 91.3(4) . . ?
O9 Ag26 S12 113.2(2) . . ?
O18 Ag26 S12 94.2(3) . . ?
O9 Ag26 S4 117.1(2) . . ?
O18 Ag26 S4 110.3(2) . . ?
S12 Ag26 S4 122.49(7) . . ?
O9 Ag26 Ag14 108.9(3) . . ?
O18 Ag26 Ag14 144.8(3) . . ?
S12 Ag26 Ag14 51.68(4) . . ?
S4 Ag26 Ag14 86.36(5) . . ?
O9 Ag26 Ag27 79.6(3) . . ?
O18 Ag26 Ag27 153.4(3) . . ?
S12 Ag26 Ag27 112.39(5) . . ?
S4 Ag26 Ag27 54.83(5) . . ?
Ag14 Ag26 Ag27 61.21(2) . . ?
O9 Ag26 Ag4 163.6(2) . . ?
O18 Ag26 Ag4 85.0(2) . . ?
S12 Ag26 Ag4 83.04(5) . . ?
S4 Ag26 Ag4 50.36(5) . . ?
Ag14 Ag26 Ag4 82.61(2) . . ?
Ag27 Ag26 Ag4 96.74(2) . . ?
O9 Ag26 Ag25 134.3(3) . . ?
O18 Ag26 Ag25 57.0(3) . . ?
S12 Ag26 Ag25 47.56(4) . . ?
S4 Ag26 Ag25 105.34(5) . . ?
Ag14 Ag26 Ag25 89.13(2) . . ?
Ag27 Ag26 Ag25 142.99(3) . . ?
Ag4 Ag26 Ag25 55.159(18) . . ?
O10 Ag27 O19 83.2(3) . . ?
O10 Ag27 S13 117.5(2) . . ?
O19 Ag27 S13 113.5(2) . . ?
O10 Ag27 S4 116.5(2) . . ?
O19 Ag27 S4 101.63(19) . . ?
S13 Ag27 S4 117.56(6) . . ?
O10 Ag27 Ag26 81.7(3) . . ?
O19 Ag27 Ag26 137.85(19) . . ?
S13 Ag27 Ag26 108.38(5) . . ?
S4 Ag27 Ag26 52.84(5) . . ?
O10 Ag27 Ag14 110.1(3) . . ?
O19 Ag27 Ag14 162.2(2) . . ?
S13 Ag27 Ag14 50.24(4) . . ?
S4 Ag27 Ag14 83.38(4) . . ?
Ag26 Ag27 Ag14 58.267(19) . . ?
O10 Ag27 Ag5 163.4(2) . . ?
O19 Ag27 Ag5 90.2(2) . . ?
S13 Ag27 Ag5 79.14(5) . . ?
S4 Ag27 Ag5 49.92(5) . . ?
Ag26 Ag27 Ag5 93.32(2) . . ?
Ag14 Ag27 Ag5 79.87(2) . . ?
O20 Ag28 O11 81.1(4) . . ?
O20 Ag28 S15 109.6(3) . . ?
O11 Ag28 S15 121.9(3) . . ?
O20 Ag28 S6 112.6(4) . . ?
O11 Ag28 S6 108.5(2) . . ?
S15 Ag28 S6 117.52(7) . . ?
O20 Ag28 Ag6 96.9(3) . . ?
O11 Ag28 Ag6 156.4(3) . . ?
S15 Ag28 Ag6 81.09(5) . . ?
S6 Ag28 Ag6 50.42(5) . . ?
O20 Ag28 Ag29 143.7(3) . . ?
O11 Ag28 Ag29 75.7(2) . . ?
S15 Ag28 Ag29 106.27(6) . . ?
S6 Ag28 Ag29 51.94(5) . . ?
Ag6 Ag28 Ag29 93.54(3) . . ?
O20 Ag28 Ag17 156.9(3) . . ?
O11 Ag28 Ag17 104.7(2) . . ?
S15 Ag28 Ag17 48.17(5) . . ?
S6 Ag28 Ag17 87.07(5) . . ?
Ag6 Ag28 Ag17 86.34(2) . . ?
Ag29 Ag28 Ag17 58.13(2) . . ?
O12 Ag29 O21 74.2(6) . . ?
O12 Ag29 S16 121.3(3) . . ?
O21 Ag29 S16 105.4(5) . . ?
O12 Ag29 S6 106.8(3) . . ?
O21 Ag29 S6 103.9(5) . . ?
S16 Ag29 S6 128.62(7) . . ?
O12 Ag29 Ag17 119.3(3) . . ?
O21 Ag29 Ag17 155.8(5) . . ?
S16 Ag29 Ag17 50.74(6) . . ?
S6 Ag29 Ag17 91.65(5) . . ?
O12 Ag29 Ag28 82.4(2) . . ?
O21 Ag29 Ag28 141.2(5) . . ?
S16 Ag29 Ag28 113.25(6) . . ?
S6 Ag29 Ag28 53.94(5) . . ?
Ag17 Ag29 Ag28 63.04(2) . . ?
O12 Ag29 Ag7 153.6(3) . . ?
O21 Ag29 Ag7 93.6(5) . . ?
S16 Ag29 Ag7 84.17(5) . . ?
S6 Ag29 Ag7 52.70(5) . . ?
Ag17 Ag29 Ag7 81.12(2) . . ?
Ag28 Ag29 Ag7 94.18(3) . . ?
O13 Ag30 S16 109.57(18) . . ?
O13 Ag30 S7 114.2(3) . . ?
S16 Ag30 S7 110.15(16) . . ?
O13 Ag30 S17 106.6(2) . . ?
S16 Ag30 S17 124.7(3) . . ?
S7 Ag30 S17 90.65(8) . . ?
O13 Ag30 Ag31 81.80(19) . . ?
S16 Ag30 Ag31 166.64(14) . . ?
S7 Ag30 Ag31 57.46(10) . . ?
S17 Ag30 Ag31 55.14(6) . . ?
O13 Ag30 Ag18 143.8(4) . . ?
S16 Ag30 Ag18 75.76(17) . . ?
S7 Ag30 Ag18 95.85(8) . . ?
S17 Ag30 Ag18 50.89(13) . . ?
Ag31 Ag30 Ag18 99.42(12) . . ?
S7 Ag3' O13 127.7(5) . . ?
S7 Ag3' S16 121.6(9) . . ?
O13 Ag3' S16 107.0(5) . . ?
S7 Ag3' Ag31 60.77(16) . . ?
O13 Ag3' Ag31 81.0(5) . . ?
S16 Ag3' Ag31 159.0(12) . . ?
S7 Ag3' Ag18 93.9(3) . . ?
O13 Ag3' Ag18 122.8(14) . . ?
S16 Ag3' Ag18 68.3(4) . . ?
Ag31 Ag3' Ag18 91.0(6) . . ?
O14 Ag31 S20 105.09(15) . . ?
O14 Ag31 S17 112.92(16) . . ?
S20 Ag31 S17 111.38(6) . . ?
O14 Ag31 S7 112.26(16) . . ?
S20 Ag31 S7 119.85(7) . . ?
S17 Ag31 S7 95.45(6) . . ?
O14 Ag31 Ag30 82.93(16) . . ?
S20 Ag31 Ag30 171.28(13) . . ?
S17 Ag31 Ag30 61.48(17) . . ?
S7 Ag31 Ag30 58.42(12) . . ?
O14 Ag31 Ag3' 81.8(2) . . ?
S20 Ag31 Ag3' 169.9(6) . . ?
S17 Ag31 Ag3' 71.6(6) . . ?
S7 Ag31 Ag3' 50.1(6) . . ?
Ag1 S1 Ag2 73.14(5) . . ?
Ag1 S1 Ag10 76.62(5) . . ?
Ag2 S1 Ag10 73.54(5) . . ?
Ag1 S1 Ag4 75.27(5) . . ?
Ag2 S1 Ag4 110.93(7) . . ?
Ag10 S1 Ag4 148.51(7) . . ?
Ag1 S1 Ag13 75.68(5) . . ?
Ag2 S1 Ag13 135.45(7) . . ?
Ag10 S1 Ag13 68.83(5) . . ?
Ag4 S1 Ag13 90.58(5) . . ?
Ag1 S1 Ag14 147.69(7) . . ?
Ag2 S1 Ag14 137.92(7) . . ?
Ag10 S1 Ag14 101.15(6) . . ?
Ag4 S1 Ag14 95.11(5) . . ?
Ag13 S1 Ag14 73.62(5) . . ?
Ag3 S2 Ag2 71.68(5) . . ?
Ag3 S2 Ag18 73.27(5) . . ?
Ag2 S2 Ag18 131.62(7) . . ?
Ag3 S2 Ag11 85.11(6) . . ?
Ag2 S2 Ag11 76.02(5) . . ?
Ag18 S2 Ag11 68.73(5) . . ?
Ag3 S2 Ag7 73.24(5) . . ?
Ag2 S2 Ag7 106.87(7) . . ?
Ag18 S2 Ag7 93.57(6) . . ?
Ag11 S2 Ag7 155.48(8) . . ?
Ag3 S2 Ag17 138.80(7) . . ?
Ag2 S2 Ag17 149.28(7) . . ?
Ag18 S2 Ag17 70.46(5) . . ?
Ag11 S2 Ag17 99.19(6) . . ?
Ag7 S2 Ag17 90.06(5) . . ?
Ag3 S3 Ag1 72.92(5) . . ?
Ag3 S3 Ag9 113.91(7) . . ?
Ag1 S3 Ag9 69.03(5) . . ?
Ag3 S3 Ag8 70.48(5) . . ?
Ag1 S3 Ag8 113.79(7) . . ?
Ag9 S3 Ag8 78.31(5) . . ?
Ag3 S3 Ag19 69.59(16) . . ?
Ag1 S3 Ag19 106.77(9) . . ?
Ag9 S3 Ag19 172.47(13) . . ?
Ag8 S3 Ag19 109.22(12) . . ?
Ag3 S3 Ag1' 104.8(7) . . ?
Ag1 S3 Ag1' 71.1(7) . . ?
Ag9 S3 Ag1' 110.82(19) . . ?
Ag8 S3 Ag1' 170.9(2) . . ?
C1 S4 Ag5 116.5(3) . . ?
C1 S4 Ag4 118.6(3) . . ?
Ag5 S4 Ag4 92.52(7) . . ?
C1 S4 Ag26 113.2(3) . . ?
Ag5 S4 Ag26 126.87(8) . . ?
Ag4 S4 Ag26 79.12(6) . . ?
C1 S4 Ag27 108.4(3) . . ?
Ag5 S4 Ag27 75.50(6) . . ?
Ag4 S4 Ag27 131.55(8) . . ?
Ag26 S4 Ag27 72.32(5) . . ?
C5 S5 Ag6 108.8(3) . . ?
C5 S5 Ag5 109.7(3) . . ?
Ag6 S5 Ag5 97.72(8) . . ?
C9 S6 Ag6 112.8(3) . . ?
C9 S6 Ag29 116.4(3) . . ?
Ag6 S6 Ag29 128.47(9) . . ?
C9 S6 Ag7 124.1(3) . . ?
Ag6 S6 Ag7 89.26(7) . . ?
Ag29 S6 Ag7 75.66(6) . . ?
C9 S6 Ag28 111.8(3) . . ?
Ag6 S6 Ag28 74.60(7) . . ?
Ag29 S6 Ag28 74.12(6) . . ?
Ag7 S6 Ag28 123.71(9) . . ?
C13 S7 Ag3' 102.4(7) . . ?
C13 S7 Ag8 111.3(4) . . ?
Ag3' S7 Ag8 141.3(8) . . ?
C13 S7 Ag7 111.1(4) . . ?
Ag3' S7 Ag7 91.0(2) . . ?
Ag8 S7 Ag7 94.00(7) . . ?
C13 S7 Ag31 106.4(4) . . ?
Ag3' S7 Ag31 69.2(6) . . ?
Ag8 S7 Ag31 83.23(7) . . ?
Ag7 S7 Ag31 140.62(9) . . ?
C13 S7 Ag30 111.4(4) . . ?
Ag8 S7 Ag30 131.79(15) . . ?
Ag7 S7 Ag30 90.76(10) . . ?
Ag31 S7 Ag30 64.12(7) . . ?
C17 S8 Ag20 110.5(4) . . ?
C17 S8 Ag21 111.8(4) . . ?
Ag20 S8 Ag21 71.44(6) . . ?
C17 S8 Ag8 126.0(4) . . ?
Ag20 S8 Ag8 76.82(6) . . ?
Ag21 S8 Ag8 120.76(8) . . ?
C17 S8 Ag9 129.0(3) . . ?
Ag20 S8 Ag9 118.42(8) . . ?
Ag21 S8 Ag9 73.38(6) . . ?
Ag8 S8 Ag9 80.12(6) . . ?
C21 S9 Ag9 107.8(3) . . ?
C21 S9 Ag4 118.1(3) . . ?
Ag9 S9 Ag4 96.80(6) . . ?
C21 S9 Ag25 110.7(3) . . ?
Ag9 S9 Ag25 140.06(7) . . ?
Ag4 S9 Ag25 74.28(5) . . ?
C21 S9 Ag24 110.6(2) . . ?
Ag9 S9 Ag24 86.18(6) . . ?
Ag4 S9 Ag24 127.34(7) . . ?
Ag25 S9 Ag24 70.79(5) . . ?
C25 S10 Ag2' 120.6(4) . . ?
C25 S10 Ag12 108.5(3) . . ?
C25 S10 Ag10 111.2(3) . . ?
Ag2' S10 Ag10 127.7(3) . . ?
Ag12 S10 Ag10 75.15(13) . . ?
C25 S10 Ag11 113.6(3) . . ?
Ag2' S10 Ag11 91.6(10) . . ?
Ag12 S10 Ag11 134.30(9) . . ?
Ag10 S10 Ag11 73.75(5) . . ?
C25 S10 Ag19 117.9(3) . . ?
Ag12 S10 Ag19 74.56(18) . . ?
Ag10 S10 Ag19 128.10(10) . . ?
Ag11 S10 Ag19 99.94(17) . . ?
C25 S10 Ag1' 108.2(3) . . ?
Ag2' S10 Ag1' 72.8(11) . . ?
Ag10 S10 Ag1' 85.0(7) . . ?
Ag11 S10 Ag1' 137.6(3) . . ?
C29 S11 Ag1' 109.9(4) . . ?
C29 S11 Ag12 111.6(3) . . ?
C29 S11 Ag13 109.5(3) . . ?
Ag1' S11 Ag13 99.3(10) . . ?
Ag12 S11 Ag13 85.64(16) . . ?
C29 S11 Ag24 110.1(3) . . ?
Ag1' S11 Ag24 122.2(6) . . ?
Ag12 S11 Ag24 130.36(13) . . ?
Ag13 S11 Ag24 104.65(7) . . ?
C33 S12 Ag14 113.8(2) . . ?
C33 S12 Ag25 116.4(2) . . ?
Ag14 S12 Ag25 129.15(8) . . ?
C33 S12 Ag26 108.7(3) . . ?
Ag14 S12 Ag26 73.28(5) . . ?
Ag25 S12 Ag26 83.71(6) . . ?
C33 S12 Ag13 126.3(3) . . ?
Ag14 S12 Ag13 81.94(6) . . ?
Ag25 S12 Ag13 75.16(6) . . ?
Ag26 S12 Ag13 124.90(7) . . ?
C37 S13 Ag15 115.0(3) . . ?
C37 S13 Ag14 105.5(2) . . ?
Ag15 S13 Ag14 87.01(6) . . ?
C37 S13 Ag27 119.6(3) . . ?
Ag15 S13 Ag27 125.31(8) . . ?
Ag14 S13 Ag27 76.33(6) . . ?
C41 S14 Ag15 109.8(3) . . ?
C41 S14 Ag16 109.9(3) . . ?
Ag15 S14 Ag16 94.99(8) . . ?
C41 S14 Ag11 125.4(3) . . ?
Ag15 S14 Ag11 124.30(8) . . ?
Ag16 S14 Ag11 74.48(6) . . ?
C45 S15 Ag17 112.0(3) . . ?
C45 S15 Ag16 114.7(3) . . ?
Ag17 S15 Ag16 102.44(8) . . ?
C45 S15 Ag28 116.7(3) . . ?
Ag17 S15 Ag28 81.73(7) . . ?
Ag16 S15 Ag28 122.01(9) . . ?
C49 S16 Ag17 111.9(3) . . ?
C49 S16 Ag29 111.1(4) . . ?
Ag17 S16 Ag29 78.02(7) . . ?
C49 S16 Ag30 112.7(3) . . ?
Ag17 S16 Ag30 122.69(16) . . ?
Ag29 S16 Ag30 115.78(18) . . ?
C49 S16 Ag3' 115.0(4) . . ?
Ag17 S16 Ag3' 128.0(3) . . ?
Ag29 S16 Ag3' 104.2(8) . . ?
C53 S17 Ag2' 110.4(4) . . ?
C53 S17 Ag18 110.5(3) . . ?
Ag2' S17 Ag18 81.0(12) . . ?
C53 S17 Ag19 109.3(3) . . ?
Ag18 S17 Ag19 90.58(15) . . ?
C53 S17 Ag31 114.1(3) . . ?
Ag2' S17 Ag31 116.9(10) . . ?
Ag18 S17 Ag31 119.65(7) . . ?
Ag19 S17 Ag31 109.95(10) . . ?
C53 S17 Ag30 106.7(3) . . ?
Ag18 S17 Ag30 66.36(11) . . ?
Ag19 S17 Ag30 142.26(14) . . ?
Ag31 S17 Ag30 63.38(14) . . ?
C57 S18 Ag23 106.2(3) . . ?
C57 S18 Ag22 112.6(3) . . ?
Ag23 S18 Ag22 77.81(6) . . ?
C57 S18 Ag1' 141.6(3) . . ?
Ag23 S18 Ag1' 111.6(2) . . ?
Ag22 S18 Ag1' 70.5(5) . . ?
C57 S18 Ag19 134.7(3) . . ?
Ag23 S18 Ag19 70.62(8) . . ?
Ag22 S18 Ag19 110.69(9) . . ?
C61 S19 Ag22 115.0(3) . . ?
C61 S19 Ag21 106.6(3) . . ?
Ag22 S19 Ag21 100.10(7) . . ?
C61 S19 Ag24 117.1(3) . . ?
Ag22 S19 Ag24 97.54(7) . . ?
Ag21 S19 Ag24 119.12(8) . . ?
C65 S20 Ag23 112.9(3) . . ?
C65 S20 Ag20 111.4(3) . . ?
Ag23 S20 Ag20 98.41(7) . . ?
C65 S20 Ag31 120.8(3) . . ?
Ag23 S20 Ag31 98.66(7) . . ?
Ag20 S20 Ag31 111.72(8) . . ?
C69 O1 Ag10 123.3(5) . . ?
C69 O2 Ag13 119.8(6) . . ?
C71 O3 Ag11 128.3(6) . . ?
C71 O4 Ag18 124.3(6) . . ?
C73 O5 Ag20 123.2(7) . . ?
C73 O6 Ag21 120.7(6) . . ?
C75 O7 Ag25 124.5(5) . . ?
C75 O8 Ag24 122.5(5) . . ?
C77 O9 Ag26 123.4(9) . . ?
C77 O10 Ag27 122.1(8) . . ?
C79 O11 Ag28 124.8(8) . . ?
C79 O12 Ag29 123.3(8) . . ?
C81 O13 Ag30 122.3(6) . . ?
C81 O13 Ag3' 120.8(6) . . ?
C81 O14 Ag31 120.1(5) . . ?
C85 O18 Ag26 144.8(10) . . ?
C91 O20 Ag28 145.5(16) . . ?
C94 O21 Ag29 131.2(16) . . ?
C88 O19 Ag27 142.7(12) . . ?
C85 N1 C86 123.7(13) . . ?
C85 N1 C87 120.2(12) . . ?
C86 N1 C87 116.1(11) . . ?
C89 N2 C88 126.0(13) . . ?
C89 N2 C90 109.6(14) . . ?
C88 N2 C90 123.2(12) . . ?
C91 N3 C92' 105(2) . . ?
C91 N3 C92 150.0(19) . . ?
C91 N3 C93 98.9(15) . . ?
C92' N3 C93 153.2(19) . . ?
C92 N3 C93 109.6(11) . . ?
C94 N4 C95 123.0(17) . . ?
C94 N4 C96 121.0(18) . . ?
C95 N4 C96 115.8(16) . . ?
C97 N5 C99 132(2) . . ?
C97 N5 C98 116(2) . . ?
C99 N5 C98 111.3(18) . . ?
C100 N6 C102 119(2) . . ?
C100 N6 C101 123.3(18) . . ?
C102 N6 C101 117.8(16) . . ?
C103 N7 C104 105(3) . . ?
C103 N7 C105 140(3) . . ?
C104 N7 C105 115(3) . . ?
C3 C1 C2 112.2(9) . . ?
C3 C1 C4 111.2(9) . . ?
C2 C1 C4 110.4(8) . . ?
C3 C1 S4 107.9(7) . . ?
C2 C1 S4 107.4(6) . . ?
C4 C1 S4 107.5(6) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C8 C5 C7 110.8(7) . . ?
C8 C5 C6 110.4(8) . . ?
C7 C5 C6 111.6(8) . . ?
C8 C5 S5 107.3(6) . . ?
C7 C5 S5 109.3(6) . . ?
C6 C5 S5 107.2(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10' C9 C12' 117.5(19) . . ?
C12 C9 C11 113.6(14) . . ?
C12 C9 C10 108.7(12) . . ?
C11 C9 C10 106.3(14) . . ?
C10' C9 C11' 112.9(18) . . ?
C12' C9 C11' 105.8(17) . . ?
C10' C9 S6 109.0(12) . . ?
C12 C9 S6 111.1(9) . . ?
C12' C9 S6 103.9(12) . . ?
C11 C9 S6 106.6(9) . . ?
C10 C9 S6 110.3(9) . . ?
C11' C9 S6 106.9(10) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C10' H10D 109.5 . . ?
C9 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C9 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C9 C11' H11D 109.5 . . ?
C9 C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C9 C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C9 C12' H12D 109.5 . . ?
C9 C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C9 C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C15 C13 C16 107.7(12) . . ?
C15 C13 C14 110.6(11) . . ?
C16 C13 C14 113.2(11) . . ?
C15 C13 S7 107.2(8) . . ?
C16 C13 S7 109.0(9) . . ?
C14 C13 S7 108.9(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C20 111.8(11) . . ?
C19 C17 C18 111.7(9) . . ?
C20 C17 C18 109.4(11) . . ?
C19 C17 S8 109.7(8) . . ?
C20 C17 S8 108.0(8) . . ?
C18 C17 S8 106.0(8) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C22 110.5(7) . . ?
C24 C21 C23 110.5(7) . . ?
C22 C21 C23 111.3(8) . . ?
C24 C21 S9 109.6(7) . . ?
C22 C21 S9 107.4(5) . . ?
C23 C21 S9 107.5(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C27 112.3(7) . . ?
C26 C25 C28 110.5(7) . . ?
C27 C25 C28 108.8(7) . . ?
C26 C25 S10 107.7(6) . . ?
C27 C25 S10 108.7(5) . . ?
C28 C25 S10 108.8(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C32 109.4(7) . . ?
C30 C29 C31 111.4(7) . . ?
C32 C29 C31 110.4(7) . . ?
C30 C29 S11 107.8(5) . . ?
C32 C29 S11 107.9(6) . . ?
C31 C29 S11 109.8(5) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C33 C35 111.2(7) . . ?
C36 C33 C34 110.7(6) . . ?
C35 C33 C34 111.0(7) . . ?
C36 C33 S12 107.4(5) . . ?
C35 C33 S12 108.0(5) . . ?
C34 C33 S12 108.3(5) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C40 C37 C39 111.1(7) . . ?
C40 C37 C38 110.4(7) . . ?
C39 C37 C38 110.8(7) . . ?
C40 C37 S13 109.5(5) . . ?
C39 C37 S13 106.8(5) . . ?
C38 C37 S13 108.2(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C44 C41 C43 110.7(9) . . ?
C44 C41 C42 111.8(10) . . ?
C43 C41 C42 109.3(10) . . ?
C44 C41 S14 109.0(7) . . ?
C43 C41 S14 108.1(7) . . ?
C42 C41 S14 107.8(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C48 115.2(11) . . ?
C47 C45 C46 110.3(11) . . ?
C48 C45 C46 107.7(11) . . ?
C47 C45 S15 108.5(8) . . ?
C48 C45 S15 109.4(7) . . ?
C46 C45 S15 105.3(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C51 111.7(9) . . ?
C50 C49 C52 111.0(10) . . ?
C51 C49 C52 111.4(10) . . ?
C50 C49 S16 106.9(7) . . ?
C51 C49 S16 107.3(7) . . ?
C52 C49 S16 108.4(6) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C56 111.1(7) . . ?
C54 C53 C55 110.0(7) . . ?
C56 C53 C55 111.4(7) . . ?
C54 C53 S17 108.4(5) . . ?
C56 C53 S17 106.9(5) . . ?
C55 C53 S17 108.9(5) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C59 C57 C58 111.0(7) . . ?
C59 C57 C60 109.8(7) . . ?
C58 C57 C60 111.2(7) . . ?
C59 C57 S18 110.4(5) . . ?
C58 C57 S18 107.4(5) . . ?
C60 C57 S18 107.0(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C63 111.3(8) . . ?
C62 C61 C64 111.0(8) . . ?
C63 C61 C64 109.6(8) . . ?
C62 C61 S19 109.2(6) . . ?
C63 C61 S19 109.3(6) . . ?
C64 C61 S19 106.2(6) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C68 C65 C66 111.1(7) . . ?
C68 C65 C67 110.0(8) . . ?
C66 C65 C67 110.6(8) . . ?
C68 C65 S20 109.0(6) . . ?
C66 C65 S20 109.4(6) . . ?
C67 C65 S20 106.7(6) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O1 C69 O2 129.6(8) . . ?
O1 C69 C70 116.2(7) . . ?
O2 C69 C70 114.1(7) . . ?
F1' C70 F3' 96(4) . . ?
F1' C70 F2' 109(2) . . ?
F3' C70 F2' 91(6) . . ?
F3 C70 F1 109.3(18) . . ?
F3 C70 F2 114(2) . . ?
F1 C70 F2 103.8(9) . . ?
F1' C70 C69 125(2) . . ?
F3' C70 C69 117(4) . . ?
F2' C70 C69 112.5(14) . . ?
F3 C70 C69 108.5(13) . . ?
F1 C70 C69 107.1(10) . . ?
F2 C70 C69 113.8(7) . . ?
O4 C71 O3 123.3(8) . . ?
O4 C71 C72 120.4(7) . . ?
O3 C71 C72 111.7(7) . . ?
F6 C72 F4 112.7(13) . . ?
F4' C72 F5' 116(2) . . ?
F4' C72 F6' 99(2) . . ?
F5' C72 F6' 95(2) . . ?
F6 C72 F5 108.5(11) . . ?
F4 C72 F5 102.5(11) . . ?
F6 C72 C71 116.6(9) . . ?
F4 C72 C71 110.8(10) . . ?
F4' C72 C71 113.7(19) . . ?
F5' C72 C71 116.0(14) . . ?
F6' C72 C71 113.0(14) . . ?
F5 C72 C71 104.3(8) . . ?
O5 C73 O6 131.1(9) . . ?
O5 C73 C74 115.2(9) . . ?
O6 C73 C74 113.5(9) . . ?
F7 C74 F8 117.3(16) . . ?
F9' C74 F7' 104.9(13) . . ?
F9' C74 F8' 115.3(12) . . ?
F7' C74 F8' 100.8(12) . . ?
F7 C74 F9 99.0(18) . . ?
F8 C74 F9 97.4(16) . . ?
F9' C74 C73 111.5(10) . . ?
F7 C74 C73 115.8(16) . . ?
F8 C74 C73 115.0(10) . . ?
F7' C74 C73 111.5(12) . . ?
F8' C74 C73 112.1(9) . . ?
F9 C74 C73 108.5(13) . . ?
O7 C75 O8 131.0(7) . . ?
O7 C75 C76 115.5(7) . . ?
O8 C75 C76 113.4(7) . . ?
F10 C76 F11 106.4(6) . . ?
F10 C76 F12 106.5(6) . . ?
F11 C76 F12 108.1(7) . . ?
F10 C76 C75 113.3(7) . . ?
F11 C76 C75 111.5(6) . . ?
F12 C76 C75 110.8(6) . . ?
O10 C77 O9 133.1(11) . . ?
O10 C77 C78 115.6(16) . . ?
O9 C77 C78 111.2(16) . . ?
F13' C78 F14' 119(3) . . ?
F15 C78 F14 110.0(19) . . ?
F13' C78 F15' 81(4) . . ?
F14' C78 F15' 88(3) . . ?
F15 C78 F13 101.6(19) . . ?
F14 C78 F13 107.7(16) . . ?
F13' C78 C77 128(2) . . ?
F15 C78 C77 108.4(12) . . ?
F14' C78 C77 113(2) . . ?
F14 C78 C77 115.6(15) . . ?
F15' C78 C77 100.2(19) . . ?
F13 C78 C77 112.6(13) . . ?
O12 C79 O11 126.1(11) . . ?
O12 C79 C80 116.7(14) . . ?
O11 C79 C80 116.9(12) . . ?
O12 C79 C80' 110.9(14) . . ?
O11 C79 C80' 102.1(17) . . ?
F18 C80 F16 111.0(13) . . ?
F18 C80 F17 104.7(15) . . ?
F16 C80 F17 103.2(14) . . ?
F18 C80 C79 107.9(13) . . ?
F16 C80 C79 113.2(12) . . ?
F17 C80 C79 116.6(12) . . ?
F17' C80' F16' 92(3) . . ?
F17' C80' F18' 102(3) . . ?
F16' C80' F18' 106(3) . . ?
F17' C80' C79 100(2) . . ?
F16' C80' C79 110(2) . . ?
F18' C80' C79 137(2) . . ?
O14 C81 O13 130.5(8) . . ?
O14 C81 C82 113.7(7) . . ?
O13 C81 C82 115.7(7) . . ?
F21 C82 F20 108.3(8) . . ?
F19' C82 F20' 122(4) . . ?
F19' C82 F21' 102(3) . . ?
F20' C82 F21' 93(4) . . ?
F21 C82 F19 104.5(8) . . ?
F20 C82 F19 105.6(9) . . ?
F21 C82 C81 111.5(7) . . ?
F19' C82 C81 125(2) . . ?
F20 C82 C81 115.3(8) . . ?
F20' C82 C81 102(3) . . ?
F21' C82 C81 106.9(18) . . ?
F19 C82 C81 111.0(7) . . ?
O18 C85 N1 123.7(16) . . ?
O18 C85 H85 118.1 . . ?
N1 C85 H85 118.1 . . ?
N1 C86 H86A 109.5 . . ?
N1 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
N1 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N1 C87 H87A 109.5 . . ?
N1 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
N1 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
O19 C88 N2 116.6(14) . . ?
O19 C88 H88 121.7 . . ?
N2 C88 H88 121.7 . . ?
N2 C89 H89A 109.5 . . ?
N2 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
N2 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N2 C90 H90A 109.5 . . ?
N2 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
N2 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O20 C91 N3 157(3) . . ?
O20 C91 H91 101.6 . . ?
N3 C91 H91 101.6 . . ?
N3 C92 H92A 109.5 . . ?
N3 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
N3 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N3 C92' H92D 109.5 . . ?
N3 C92' H92E 109.5 . . ?
H92D C92' H92E 109.5 . . ?
N3 C92' H92F 109.5 . . ?
H92D C92' H92F 109.5 . . ?
H92E C92' H92F 109.5 . . ?
N3 C93 H93A 109.5 . . ?
N3 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
N3 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N4 C94 O21 134(2) . . ?
N4 C94 H94 112.8 . . ?
O21 C94 H94 112.8 . . ?
N4 C95 H95A 109.5 . . ?
N4 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
N4 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N4 C96 H96A 109.5 . . ?
N4 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
N4 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
N5 C97 O22 128(2) . . ?
N5 C97 H97 115.8 . . ?
O22 C97 H97 115.8 . . ?
N5 C98 H98A 109.5 . . ?
N5 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N5 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N5 C99 H99A 109.5 . . ?
N5 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
N5 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
N6 C100 O23 121(2) . . ?
N6 C100 H100 119.7 . . ?
O23 C100 H100 119.7 . . ?
N6 C101 H10G 109.5 . . ?
N6 C101 H10H 109.5 . . ?
H10G C101 H10H 109.5 . . ?
N6 C101 H10I 109.5 . . ?
H10G C101 H10I 109.5 . . ?
H10H C101 H10I 109.5 . . ?
N6 C102 H10J 109.5 . . ?
N6 C102 H10K 109.5 . . ?
H10J C102 H10K 109.5 . . ?
N6 C102 H10L 109.5 . . ?
H10J C102 H10L 109.5 . . ?
H10K C102 H10L 109.5 . . ?
O24 C103 N7 120(4) . . ?
O24 C103 H103 120.2 . . ?
N7 C103 H103 120.2 . . ?
N7 C104 H10M 109.5 . . ?
N7 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
N7 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?
N7 C105 H10P 109.5 . . ?
N7 C105 H10Q 109.5 . . ?
H10P C105 H10Q 109.5 . . ?
N7 C105 H10R 109.5 . . ?
H10P C105 H10R 109.5 . . ?
H10Q C105 H10R 109.5 . . ?
C78 F13' F15' 50(2) . . ?
C78 F15' F13' 49(2) . . ?
O15 C83 O17 126(3) . . ?
O15 C83 O16 110(2) . . ?
O17 C83 O16 120(3) . . ?
C83 O15 Ag7 141(2) . . ?
C83' O16' H16' 109.5 . . ?
O15' C83' O16' 136(2) . . ?
O15' C83' C84 96.5(18) . . ?
O16' C83' C84 116(2) . . ?
F23 C84 F24 107.0(14) . . ?
F23 C84 F22 106.6(13) . . ?
F24 C84 F22 105.9(13) . . ?
F23 C84 C83' 117.2(16) . . ?
F24 C84 C83' 115.8(14) . . ?
F22 C84 C83' 103.4(13) . . ?
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 S1 2.4123(18) . ?
Ag1 S3 2.4415(17) . ?
Ag1 Ag9 2.8697(8) . ?
Ag1 Ag3 2.8993(7) . ?
Ag1 Ag12 2.9063(17) . ?
Ag1 Ag2 2.9079(7) . ?
Ag1 Ag10 3.0957(8) . ?
Ag1 Ag1' 3.11(2) . ?
Ag1 Ag4 3.1343(8) . ?
Ag1 Ag13 3.1926(9) . ?
Ag2 S1 2.4678(17) . ?
Ag2 S2 2.4719(18) . ?
Ag2 Ag3 2.8762(8) . ?
Ag2 Ag10 3.0213(8) . ?
Ag2 Ag6 3.1426(8) . ?
Ag2 Ag11 3.1672(9) . ?
Ag2 Ag5 3.1871(9) . ?
Ag3 S3 2.4374(17) . ?
Ag3 S2 2.4402(18) . ?
Ag3 Ag2' 2.829(19) . ?
Ag3 Ag8 2.9324(8) . ?
Ag3 Ag18 2.9765(8) . ?
Ag3 Ag19 3.030(6) . ?
Ag3 Ag7 3.0762(8) . ?
Ag4 S9 2.4713(19) . ?
Ag4 S4 2.517(2) . ?
Ag4 S1 2.7066(18) . ?
Ag4 Ag25 3.0327(8) . ?
Ag4 Ag26 3.2105(9) . ?
Ag5 S5 2.399(2) . ?
Ag5 S4 2.430(2) . ?
Ag5 Ag27 3.0750(9) . ?
Ag6 S5 2.399(2) . ?
Ag6 S6 2.427(2) . ?
Ag6 Ag28 3.0363(9) . ?
Ag7 S7 2.487(2) . ?
Ag7 O15 2.53(2) . ?
Ag7 S6 2.548(2) . ?
Ag7 S2 2.7043(19) . ?
Ag7 Ag29 3.1036(10) . ?
Ag8 S7 2.452(2) . ?
Ag8 S8 2.550(2) . ?
Ag8 S3 2.6368(18) . ?
Ag8 Ag20 3.1177(9) . ?
Ag8 Ag9 3.3173(9) . ?
Ag9 S9 2.4650(18) . ?
Ag9 S8 2.604(2) . ?
Ag9 S3 2.6168(17) . ?
Ag9 Ag21 3.0387(9) . ?
Ag10 O1 2.329(6) . ?
Ag10 S10 2.5593(19) . ?
Ag10 S1 2.5772(18) . ?
Ag10 Ag13 3.0273(9) . ?
Ag10 Ag12 3.046(6) . ?
Ag10 Ag11 3.1009(8) . ?
Ag10 Ag15 3.3133(9) . ?
Ag11 O3 2.348(7) . ?
Ag11 S10 2.608(2) . ?
Ag11 S14 2.664(2) . ?
Ag11 S2 2.6655(19) . ?
Ag11 Ag18 2.9434(10) . ?
Ag11 Ag16 3.0802(10) . ?
Ag12 S11 2.407(2) . ?
Ag12 S10 2.434(4) . ?
Ag12 Ag19 3.084(5) . ?
Ag12 Ag13 3.321(4) . ?
Ag1' S11 2.394(10) . ?
Ag1' S18 2.58(4) . ?
Ag1' S10 2.79(3) . ?
Ag1' S3 2.881(11) . ?
Ag1' Ag22 2.89(4) . ?
Ag1' Ag2' 3.11(2) . ?
Ag13 O2 2.372(7) . ?
Ag13 S11 2.479(2) . ?
Ag13 S12 2.675(2) . ?
Ag13 S1 2.7715(18) . ?
Ag13 Ag25 3.1454(9) . ?
Ag13 Ag14 3.3427(9) . ?
Ag14 S13 2.4029(19) . ?
Ag14 S12 2.4146(19) . ?
Ag14 S1 2.8072(18) . ?
Ag14 Ag26 2.9474(8) . ?
Ag14 Ag27 3.0372(8) . ?
Ag14 Ag15 3.3012(9) . ?
Ag15 S13 2.393(2) . ?
Ag15 S14 2.396(2) . ?
Ag16 S15 2.409(2) . ?
Ag16 S14 2.416(2) . ?
Ag17 S15 2.407(2) . ?
Ag17 S16 2.411(2) . ?
Ag17 S2 2.9429(18) . ?
Ag17 Ag29 3.0458(11) . ?
Ag17 Ag18 3.1827(9) . ?
Ag17 Ag28 3.1967(10) . ?
Ag18 O4 2.351(7) . ?
Ag18 S17 2.449(2) . ?
Ag18 S2 2.5458(18) . ?
Ag18 Ag30 2.891(7) . ?
Ag18 Ag2' 3.15(4) . ?
Ag18 Ag3' 3.27(2) . ?
Ag19 S17 2.520(6) . ?
Ag19 S10 2.649(3) . ?
Ag19 S18 2.723(8) . ?
Ag19 S3 2.840(3) . ?
Ag19 Ag23 2.966(5) . ?
Ag2' S17 2.406(12) . ?
Ag2' S10 2.43(4) . ?
Ag2' Ag23 3.37(6) . ?
Ag20 O5 2.318(8) . ?
Ag20 S20 2.373(2) . ?
Ag20 S8 2.467(2) . ?
Ag20 Ag21 2.8875(9) . ?
Ag21 O6 2.371(7) . ?
Ag21 S19 2.391(2) . ?
Ag21 S8 2.479(2) . ?
Ag22 S19 2.3753(19) . ?
Ag22 S18 2.4096(19) . ?
Ag22 Ag23 3.0118(8) . ?
Ag23 S20 2.355(2) . ?
Ag23 S18 2.3859(19) . ?
Ag24 O8 2.309(5) . ?
Ag24 S11 2.515(2) . ?
Ag24 S19 2.5692(19) . ?
Ag24 S9 2.6175(18) . ?
Ag24 Ag25 2.9939(8) . ?
Ag25 O7 2.318(5) . ?
Ag25 S12 2.4765(19) . ?
Ag25 S9 2.5507(19) . ?
Ag25 Ag26 3.3356(9) . ?
Ag26 O9 2.325(9) . ?
Ag26 O18 2.429(9) . ?
Ag26 S12 2.522(2) . ?
Ag26 S4 2.523(2) . ?
Ag26 Ag27 3.0167(9) . ?
Ag27 O10 2.296(8) . ?
Ag27 O19 2.495(8) . ?
Ag27 S13 2.511(2) . ?
Ag27 S4 2.588(2) . ?
Ag28 O20 2.371(10) . ?
Ag28 O11 2.377(8) . ?
Ag28 S15 2.478(2) . ?
Ag28 S6 2.579(2) . ?
Ag28 Ag29 3.0688(11) . ?
Ag29 O12 2.306(8) . ?
Ag29 O21 2.390(9) . ?
Ag29 S16 2.428(2) . ?
Ag29 S6 2.512(2) . ?
Ag30 O13 2.332(7) . ?
Ag30 S16 2.447(3) . ?
Ag30 S7 2.703(6) . ?
Ag30 S17 2.806(6) . ?
Ag30 Ag31 2.855(3) . ?
Ag3' S7 2.35(2) . ?
Ag3' O13 2.366(16) . ?
Ag3' S16 2.490(7) . ?
Ag3' Ag31 2.865(11) . ?
Ag31 O14 2.335(6) . ?
Ag31 S20 2.480(2) . ?
Ag31 S17 2.620(2) . ?
Ag31 S7 2.675(2) . ?
S4 C1 1.863(8) . ?
S5 C5 1.872(7) . ?
S6 C9 1.863(10) . ?
S7 C13 1.850(10) . ?
S8 C17 1.866(9) . ?
S9 C21 1.877(7) . ?
S10 C25 1.873(7) . ?
S11 C29 1.851(7) . ?
S12 C33 1.873(7) . ?
S13 C37 1.856(7) . ?
S14 C41 1.864(9) . ?
S15 C45 1.868(9) . ?
S16 C49 1.865(8) . ?
S17 C53 1.866(7) . ?
S18 C57 1.876(7) . ?
S19 C61 1.852(8) . ?
S20 C65 1.847(8) . ?
O1 C69 1.227(9) . ?
O2 C69 1.235(10) . ?
O3 C71 1.291(10) . ?
O4 C71 1.191(10) . ?
O5 C73 1.214(13) . ?
O6 C73 1.246(13) . ?
O7 C75 1.229(9) . ?
O8 C75 1.233(9) . ?
O9 C77 1.24(2) . ?
O10 C77 1.233(19) . ?
O11 C79 1.270(17) . ?
O12 C79 1.218(16) . ?
O13 C81 1.235(10) . ?
O14 C81 1.232(10) . ?
O18 C85 1.208(14) . ?
O20 C91 1.056(16) . ?
O21 C94 1.49(3) . ?
O19 C88 1.199(9) . ?
O22 C97 1.36(2) . ?
O23 C100 1.34(2) . ?
O24 C103 1.25(3) . ?
N1 C85 1.295(15) . ?
N1 C86 1.426(14) . ?
N1 C87 1.452(18) . ?
N2 C89 1.479(17) . ?
N2 C88 1.50(2) . ?
N2 C90 1.500(18) . ?
N3 C91 1.267(19) . ?
N3 C92' 1.396(10) . ?
N3 C92 1.432(10) . ?
N3 C93 1.73(2) . ?
N4 C94 1.31(3) . ?
N4 C95 1.47(2) . ?
N4 C96 1.500(19) . ?
N5 C97 1.19(2) . ?
N5 C99 1.41(2) . ?
N5 C98 1.57(2) . ?
N6 C100 1.31(2) . ?
N6 C102 1.38(2) . ?
N6 C101 1.47(2) . ?
N7 C103 1.30(3) . ?
N7 C104 1.36(3) . ?
N7 C105 1.40(3) . ?
C1 C3 1.509(14) . ?
C1 C2 1.513(12) . ?
C1 C4 1.528(14) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C8 1.509(12) . ?
C5 C7 1.519(12) . ?
C5 C6 1.539(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10' 1.38(3) . ?
C9 C12 1.45(2) . ?
C9 C12' 1.53(3) . ?
C9 C11 1.55(2) . ?
C9 C10 1.578(19) . ?
C9 C11' 1.60(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13 C15 1.483(18) . ?
C13 C16 1.502(18) . ?
C13 C14 1.515(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.478(17) . ?
C17 C20 1.514(17) . ?
C17 C18 1.526(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.502(13) . ?
C21 C22 1.516(12) . ?
C21 C23 1.523(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.501(11) . ?
C25 C27 1.517(11) . ?
C25 C28 1.518(11) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.507(11) . ?
C29 C32 1.510(12) . ?
C29 C31 1.521(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C36 1.506(11) . ?
C33 C35 1.509(11) . ?
C33 C34 1.518(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C40 1.512(11) . ?
C37 C39 1.519(11) . ?
C37 C38 1.531(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C44 1.500(14) . ?
C41 C43 1.503(14) . ?
C41 C42 1.512(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.466(16) . ?
C45 C48 1.473(16) . ?
C45 C46 1.549(17) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.507(15) . ?
C49 C51 1.514(15) . ?
C49 C52 1.524(13) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.514(11) . ?
C53 C56 1.517(11) . ?
C53 C55 1.520(11) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C59 1.507(12) . ?
C57 C58 1.515(11) . ?
C57 C60 1.519(12) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.501(14) . ?
C61 C63 1.506(12) . ?
C61 C64 1.531(12) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C68 1.516(11) . ?
C65 C66 1.522(12) . ?
C65 C67 1.522(11) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.542(11) . ?
C70 F1' 1.317(10) . ?
C70 F3' 1.319(10) . ?
C70 F2' 1.323(10) . ?
C70 F3 1.326(8) . ?
C70 F1 1.334(8) . ?
C70 F2 1.335(8) . ?
C71 C72 1.523(12) . ?
C72 F6 1.302(9) . ?
C72 F4 1.318(9) . ?
C72 F4' 1.323(10) . ?
C72 F5' 1.327(10) . ?
C72 F6' 1.331(10) . ?
C72 F5 1.333(8) . ?
C73 C74 1.542(8) . ?
C74 F9' 1.311(9) . ?
C74 F7 1.313(10) . ?
C74 F8 1.314(9) . ?
C74 F7' 1.321(9) . ?
C74 F8' 1.321(9) . ?
C74 F9 1.331(10) . ?
C75 C76 1.549(10) . ?
C76 F10 1.322(10) . ?
C76 F11 1.330(9) . ?
C76 F12 1.334(9) . ?
C77 C78 1.543(9) . ?
C78 F13' 1.309(10) . ?
C78 F15 1.311(9) . ?
C78 F14' 1.319(10) . ?
C78 F14 1.321(10) . ?
C78 F15' 1.330(10) . ?
C78 F13 1.335(9) . ?
C79 C80 1.558(9) . ?
C79 C80' 1.63(3) . ?
C80 F18 1.311(10) . ?
C80 F16 1.316(9) . ?
C80 F17 1.327(9) . ?
C80' F17' 1.312(10) . ?
C80' F16' 1.313(10) . ?
C80' F18' 1.315(10) . ?
C81 C82 1.543(11) . ?
C82 F21 1.305(8) . ?
C82 F19' 1.307(10) . ?
C82 F20 1.315(8) . ?
C82 F20' 1.315(10) . ?
C82 F21' 1.325(10) . ?
C82 F19 1.343(8) . ?
C85 H85 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91 0.9500 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92' H92D 0.9800 . ?
C92' H92E 0.9800 . ?
C92' H92F 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97 0.9500 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H100 0.9500 . ?
C101 H10G 0.9800 . ?
C101 H10H 0.9800 . ?
C101 H10I 0.9800 . ?
C102 H10J 0.9800 . ?
C102 H10K 0.9800 . ?
C102 H10L 0.9800 . ?
C103 H103 0.9500 . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 0.9800 . ?
C105 H10P 0.9800 . ?
C105 H10Q 0.9800 . ?
C105 H10R 0.9800 . ?
F13' F15' 1.72(7) . ?
C83 O15 1.19(3) . ?
C83 O17 1.20(2) . ?
C83 O16 1.21(3) . ?
O15' C83' 1.30(4) . ?
O16' C83' 1.31(3) . ?
O16' H16' 0.8400 . ?
C83' C84 1.551(18) . ?
C84 F23 1.315(9) . ?
C84 F24 1.317(9) . ?
C84 F22 1.319(9) . ?
