#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:52:08 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294570 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/66/7716681.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_7716681
loop_
_publ_author_name
'George, Tanner'
'Grant, Tamika'
'Munhoz, Isadora Schumann'
'Do, Thai'
'Masuda, Jason D.'
_publ_section_title
;
 Group 11 complexes of a bulky triazene ligand.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13107
_journal_page_last               13118
_journal_paper_doi               10.1039/d4dt01561d
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C52 H63 Ag F3 N5 O3 S'
_chemical_formula_sum            'C52 H63 Ag F3 N5 O3 S'
_chemical_formula_weight         1003.00
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-03-13
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-03-17 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0453(16)
_cell_length_b                   11.9742(8)
_cell_length_c                   18.6052(15)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    125
_cell_measurement_theta_max      36.12
_cell_measurement_theta_min      2.77
_cell_volume                     4911.3(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      125
_diffrn_detector                 '100 \\times 140 mm^2^ CMOS sensor'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            262752
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.347
_diffrn_reflns_theta_min         1.935
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.511
_exptl_absorpt_correction_T_max  0.1101
_exptl_absorpt_correction_T_min  0.0672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1085 before and 0.0731 after correction.
The Ratio of minimum to maximum transmission is 0.6104.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 9599 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         23773
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0356P)²+0.8290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.951
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                20981
_reflns_number_total             23773
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01561d2.cif
_cod_data_source_block           mo_2021_07_16_jdm_tg01b_0ma_a
_cod_depositor_comments
'Adding full bibliography for 7716674--7716682.cif.'
_cod_database_code               7716681
_shelx_shelxl_version_number     2018/3
_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_max   0.927
_shelx_estimated_absorpt_t_min   0.866
_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
 C13-C15 \\sim C13-C15A \\sim C13-C14 \\sim C13-C14A
 with sigma of 0.01
3. Others
 Sof(H13A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C14A)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=1-FVAR(1)
 Sof(H13)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C13(H13A), C22(H22), C25(H25)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B)
4.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20), C30(H30), C31(H31),
 C32(H32), C36(H36), C38(H38), C45(H45), C47(H47)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C15A(H15D,H15E,
 H15F), C14A(H14D,H14E,H14F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, 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 0.58269(2) 0.62204(2) 0.47112(2) 0.03287(4) Uani 1 1 d . . . . .
S1 S 0.65807(2) 0.45880(4) 0.36373(3) 0.02808(8) Uani 1 1 d . . . . .
F1 F 0.71744(8) 0.46254(18) 0.24097(9) 0.0570(5) Uani 1 1 d . . . . .
F2 F 0.75394(8) 0.57182(17) 0.32168(10) 0.0528(4) Uani 1 1 d . . . . .
F3 F 0.67170(10) 0.61518(16) 0.26682(11) 0.0559(5) Uani 1 1 d . . . . .
O1 O 0.66021(7) 0.54072(14) 0.42199(8) 0.0319(3) Uani 1 1 d . . . . .
O2 O 0.69131(10) 0.35811(16) 0.37827(12) 0.0457(4) Uani 1 1 d . . . . .
O3 O 0.59952(8) 0.44536(18) 0.33130(10) 0.0406(4) Uani 1 1 d . . . . .
N5 N 0.53421(7) 0.81817(12) 0.45081(8) 0.0236(2) Uani 1 1 d . . . . .
N4 N 0.49496(7) 0.80202(12) 0.49844(8) 0.0222(2) Uani 1 1 d . . . . .
N3 N 0.50183(7) 0.69413(12) 0.52245(8) 0.0221(2) Uani 1 1 d . . . . .
N2 N 0.41990(6) 0.71001(13) 0.61033(8) 0.0227(2) Uani 1 1 d . . . . .
N1 N 0.48681(7) 0.57226(13) 0.61686(8) 0.0229(2) Uani 1 1 d . . . . .
C1 C 0.46950(7) 0.66340(13) 0.57948(9) 0.0211(2) Uani 1 1 d . . . . .
C2 C 0.39943(11) 0.6405(2) 0.67102(12) 0.0353(4) Uani 1 1 d . . . . .
H2A H 0.358289 0.610539 0.661910 0.042 Uiso 1 1 calc R U . . .
H2B H 0.398687 0.684456 0.716094 0.042 Uiso 1 1 calc R U . . .
C3 C 0.44525(10) 0.54706(18) 0.67587(12) 0.0316(4) Uani 1 1 d . . . . .
H3A H 0.466550 0.547955 0.722713 0.038 Uiso 1 1 calc R U . . .
H3B H 0.425700 0.473364 0.669129 0.038 Uiso 1 1 calc R U . . .
C4 C 0.37453(8) 0.77687(15) 0.57561(10) 0.0241(3) Uani 1 1 d . . . . .
C5 C 0.34037(8) 0.73154(17) 0.51946(10) 0.0271(3) Uani 1 1 d . . . . .
C6 C 0.29293(10) 0.7960(2) 0.49141(12) 0.0348(4) Uani 1 1 d . . . . .
H6 H 0.269275 0.767831 0.452767 0.042 Uiso 1 1 calc R U . . .
C7 C 0.28026(11) 0.9005(2) 0.51961(15) 0.0396(5) Uani 1 1 d . . . . .
H7 H 0.248303 0.943808 0.499732 0.048 Uiso 1 1 calc R U . . .
C8 C 0.31368(10) 0.9422(2) 0.57639(14) 0.0370(4) Uani 1 1 d . . . . .
H8 H 0.303959 1.013592 0.595402 0.044 Uiso 1 1 calc R U . . .
C9 C 0.36126(9) 0.88174(16) 0.60626(12) 0.0282(3) Uani 1 1 d . . . . .
C10 C 0.35148(9) 0.61583(16) 0.48978(11) 0.0283(3) Uani 1 1 d . . . . .
H10 H 0.389574 0.586723 0.512161 0.034 Uiso 1 1 calc R U . . .
C11 C 0.29994(13) 0.5358(2) 0.50984(17) 0.0464(6) Uani 1 1 d . . . . .
H11A H 0.292784 0.539240 0.561783 0.070 Uiso 1 1 calc R U . . .
H11B H 0.311158 0.459477 0.496290 0.070 Uiso 1 1 calc R U . . .
H11C H 0.262907 0.557572 0.484283 0.070 Uiso 1 1 calc R U . . .
C12 C 0.36085(15) 0.6177(2) 0.40878(14) 0.0459(6) Uani 1 1 d . . . . .
H12A H 0.324236 0.646531 0.385387 0.069 Uiso 1 1 calc R U . . .
H12B H 0.368954 0.541704 0.391667 0.069 Uiso 1 1 calc R U . . .
H12C H 0.395378 0.665896 0.397116 0.069 Uiso 1 1 calc R U . . .
C13 C 0.39779(10) 0.92717(18) 0.66890(13) 0.0331(4) Uani 1 1 d D . . . .
H13 H 0.407158 0.861294 0.700009 0.040 Uiso 0.63(2) 1 calc R U P A 1
H13A H 0.424006 0.867400 0.689966 0.040 Uiso 0.37(2) 1 calc R U P A 2
C14 C 0.3641(4) 1.0097(6) 0.7170(4) 0.0388(13) Uani 0.63(2) 1 d D . P A 1
H14A H 0.387962 1.023286 0.760653 0.058 Uiso 0.63(2) 1 calc R U P A 1
H14B H 0.324564 0.978551 0.730212 0.058 Uiso 0.63(2) 1 calc R U P A 1
H14C H 0.358313 1.080169 0.691197 0.058 Uiso 0.63(2) 1 calc R U P A 1
C15 C 0.4585(2) 0.9751(4) 0.6472(3) 0.0360(11) Uani 0.63(2) 1 d D . P A 1
H15A H 0.452172 1.041286 0.617124 0.054 Uiso 0.63(2) 1 calc R U P A 1
H15B H 0.481360 0.918997 0.619980 0.054 Uiso 0.63(2) 1 calc R U P A 1
H15C H 0.481367 0.995997 0.690284 0.054 Uiso 0.63(2) 1 calc R U P A 1
C16 C 0.53992(8) 0.50686(15) 0.60235(10) 0.0242(3) Uani 1 1 d . . . . .
C17 C 0.59591(9) 0.53580(17) 0.63371(11) 0.0277(3) Uani 1 1 d . . . . .
C18 C 0.64581(10) 0.4689(2) 0.61643(13) 0.0342(4) Uani 1 1 d . . . . .
H18 H 0.684270 0.486479 0.636480 0.041 Uiso 1 1 calc R U . . .
C19 C 0.64088(11) 0.37751(19) 0.57089(14) 0.0368(4) Uani 1 1 d . . . . .
H19 H 0.675749 0.334380 0.559503 0.044 Uiso 1 1 calc R U . . .
C20 C 0.58501(10) 0.3494(2) 0.54211(13) 0.0349(4) Uani 1 1 d . . . . .
H20 H 0.581591 0.285970 0.511702 0.042 Uiso 1 1 calc R U . . .
C21 C 0.53355(9) 0.41352(17) 0.55739(11) 0.0292(3) Uani 1 1 d . . . . .
C22 C 0.60741(10) 0.62749(19) 0.68940(12) 0.0318(4) Uani 1 1 d . . . . .
H22 H 0.650594 0.650663 0.682425 0.038 Uiso 1 1 calc R U . . .
C23 C 0.57039(11) 0.7351(2) 0.68566(14) 0.0365(4) Uani 1 1 d . . . . .
H23A H 0.588550 0.791246 0.717365 0.055 Uiso 1 1 calc R U . . .
H23B H 0.528674 0.720046 0.701075 0.055 Uiso 1 1 calc R U . . .
H23C H 0.570183 0.763023 0.636155 0.055 Uiso 1 1 calc R U . . .
C24 C 0.60456(15) 0.5766(3) 0.76440(14) 0.0488(6) Uani 1 1 d . . . . .
H24A H 0.617958 0.631913 0.799832 0.073 Uiso 1 1 calc R U . . .
H24B H 0.631129 0.511069 0.766573 0.073 Uiso 1 1 calc R U . . .
H24C H 0.562774 0.554106 0.775023 0.073 Uiso 1 1 calc R U . . .
C25 C 0.47298(11) 0.38029(18) 0.52537(14) 0.0341(4) Uani 1 1 d . . . . .
H25 H 0.441646 0.432796 0.544566 0.041 Uiso 1 1 calc R U . . .
C26 C 0.47287(15) 0.3907(3) 0.44414(17) 0.0473(6) Uani 1 1 d . . . . .
H26A H 0.504207 0.341884 0.423884 0.071 Uiso 1 1 calc R U . . .
H26B H 0.481239 0.468235 0.430608 0.071 Uiso 1 1 calc R U . . .
H26C H 0.433085 0.368548 0.425432 0.071 Uiso 1 1 calc R U . . .
C27 C 0.45500(16) 0.2619(2) 0.54837(19) 0.0522(7) Uani 1 1 d . . . . .
H27A H 0.414135 0.245095 0.530662 0.078 Uiso 1 1 calc R U . . .
H27B H 0.455520 0.256736 0.600932 0.078 Uiso 1 1 calc R U . . .
H27C H 0.483855 0.208063 0.528199 0.078 Uiso 1 1 calc R U . . .
C28 C 0.54082(8) 0.93003(14) 0.42436(10) 0.0242(3) Uani 1 1 d . . . . .
C29 C 0.50090(9) 0.97862(15) 0.37463(10) 0.0258(3) Uani 1 1 d . . . . .
C30 C 0.51557(10) 1.08537(16) 0.34914(11) 0.0300(3) Uani 1 1 d . . . . .
H30 H 0.489155 1.120610 0.315769 0.036 Uiso 1 1 calc R U . . .
C31 C 0.56758(11) 1.14126(16) 0.37121(12) 0.0317(4) Uani 1 1 d . . . . .
H31 H 0.575822 1.214414 0.354043 0.038 Uiso 1 1 calc R U . . .
C32 C 0.60754(10) 1.08949(16) 0.41862(12) 0.0301(3) Uani 1 1 d . . . . .
H32 H 0.643513 1.127003 0.433030 0.036 Uiso 1 1 calc R U . . .
C33 C 0.59513(9) 0.98292(15) 0.44509(11) 0.0260(3) Uani 1 1 d . . . . .
C34 C 0.44599(9) 0.92251(16) 0.34422(10) 0.0278(3) Uani 1 1 d . . . . .
C35 C 0.45143(10) 0.83058(17) 0.29769(11) 0.0296(3) Uani 1 1 d . . . . .
C36 C 0.39953(11) 0.7903(2) 0.26293(12) 0.0351(4) Uani 1 1 d . . . . .
H36 H 0.403478 0.729351 0.230587 0.042 Uiso 1 1 calc R U . . .
C37 C 0.34273(11) 0.8361(2) 0.27400(13) 0.0376(4) Uani 1 1 d . . . . .
C38 C 0.33799(10) 0.9253(2) 0.32195(14) 0.0372(4) Uani 1 1 d . . . . .
H38 H 0.299159 0.956702 0.331039 0.045 Uiso 1 1 calc R U . . .
C39 C 0.38845(10) 0.96989(19) 0.35697(12) 0.0328(4) Uani 1 1 d . . . . .
C40 C 0.51131(11) 0.77386(19) 0.28353(13) 0.0356(4) Uani 1 1 d . . . . .
H40A H 0.543544 0.830096 0.281123 0.053 Uiso 1 1 calc R U . . .
H40B H 0.509238 0.733462 0.237783 0.053 Uiso 1 1 calc R U . . .
H40C H 0.520065 0.721162 0.322467 0.053 Uiso 1 1 calc R U . . .
C41 C 0.28759(14) 0.7921(3) 0.23595(17) 0.0517(7) Uani 1 1 d . . . . .
H41A H 0.254714 0.781426 0.270728 0.078 Uiso 1 1 calc R U . . .
H41B H 0.297330 0.720557 0.213159 0.078 Uiso 1 1 calc R U . . .
H41C H 0.274759 0.845703 0.199152 0.078 Uiso 1 1 calc R U . . .
C42 C 0.37988(12) 1.0657(2) 0.40860(16) 0.0444(5) Uani 1 1 d . . . . .
H42A H 0.395545 1.134515 0.386932 0.067 Uiso 1 1 calc R U . . .
H42B H 0.401910 1.050201 0.453243 0.067 Uiso 1 1 calc R U . . .
H42C H 0.336600 1.074709 0.419165 0.067 Uiso 1 1 calc R U . . .
C43 C 0.63930(9) 0.92411(15) 0.49258(11) 0.0269(3) Uani 1 1 d . . . . .
C44 C 0.64286(9) 0.94786(17) 0.56602(12) 0.0292(3) Uani 1 1 d . . . . .
C45 C 0.68441(10) 0.88855(19) 0.60847(13) 0.0339(4) Uani 1 1 d . . . . .
H45 H 0.687057 0.904860 0.658343 0.041 Uiso 1 1 calc R U . . .
C46 C 0.72174(10) 0.80676(18) 0.57967(14) 0.0351(4) Uani 1 1 d . . . . .
C47 C 0.71871(10) 0.78612(19) 0.50635(14) 0.0364(4) Uani 1 1 d . . . . .
H47 H 0.744439 0.730999 0.485873 0.044 Uiso 1 1 calc R U . . .
C48 C 0.67880(9) 0.84439(16) 0.46218(13) 0.0315(4) Uani 1 1 d . . . . .
C49 C 0.60519(13) 1.0383(2) 0.59974(14) 0.0415(5) Uani 1 1 d . . . . .
H49A H 0.599317 1.021808 0.650860 0.062 Uiso 1 1 calc R U . . .
H49B H 0.565658 1.041875 0.575752 0.062 Uiso 1 1 calc R U . . .
H49C H 0.626005 1.110148 0.594591 0.062 Uiso 1 1 calc R U . . .
C50 C 0.76605(12) 0.7436(2) 0.62634(18) 0.0461(6) Uani 1 1 d . . . . .
H50A H 0.807546 0.759440 0.610429 0.069 Uiso 1 1 calc R U . . .
H50B H 0.758142 0.663299 0.622396 0.069 Uiso 1 1 calc R U . . .
H50C H 0.761220 0.767082 0.676469 0.069 Uiso 1 1 calc R U . . .
C51 C 0.67926(13) 0.8241(2) 0.38230(14) 0.0410(5) Uani 1 1 d . . . . .
H51A H 0.640210 0.792446 0.367518 0.061 Uiso 1 1 calc R U . . .
H51B H 0.711887 0.771715 0.370284 0.061 Uiso 1 1 calc R U . . .
H51C H 0.685998 0.894885 0.357107 0.061 Uiso 1 1 calc R U . . .
C52 C 0.70287(11) 0.5306(2) 0.29496(13) 0.0387(5) Uani 1 1 d . . . . .
C15A C 0.4373(11) 1.0204(18) 0.6348(8) 0.092(9) Uani 0.37(2) 1 d D . P A 2
H15D H 0.412118 1.086402 0.625788 0.137 Uiso 0.37(2) 1 calc R U P A 2
H15E H 0.454344 0.993606 0.589339 0.137 Uiso 0.37(2) 1 calc R U P A 2
H15F H 0.470254 1.040018 0.667767 0.137 Uiso 0.37(2) 1 calc R U P A 2
C14A C 0.3573(7) 0.9758(16) 0.7250(8) 0.053(4) Uani 0.37(2) 1 d D . P A 2
H14D H 0.382043 1.007950 0.763578 0.079 Uiso 0.37(2) 1 calc R U P A 2
H14E H 0.331219 0.917122 0.744737 0.079 Uiso 0.37(2) 1 calc R U P A 2
H14F H 0.332116 1.034401 0.703502 0.079 Uiso 0.37(2) 1 calc R U P A 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'
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'
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
O1 Ag1 N3 176.44(6) . . ?
O1 S1 C52 100.70(10) . . ?
O2 S1 O1 114.01(11) . . ?
O2 S1 C52 104.50(13) . . ?
O3 S1 O1 114.60(10) . . ?
O3 S1 O2 116.37(13) . . ?
O3 S1 C52 104.13(11) . . ?
S1 O1 Ag1 126.01(9) . . ?
N4 N5 C28 117.18(15) . . ?
N5 N4 N3 107.38(14) . . ?
N4 N3 Ag1 108.47(10) . . ?
C1 N3 Ag1 132.24(12) . . ?
C1 N3 N4 117.40(14) . . ?
C1 N2 C2 109.83(15) . . ?
C1 N2 C4 126.99(15) . . ?
C4 N2 C2 116.52(15) . . ?
C1 N1 C3 112.15(14) . . ?
C1 N1 C16 125.13(14) . . ?
C16 N1 C3 122.72(15) . . ?
N3 C1 N2 131.01(15) . . ?
N3 C1 N1 118.91(15) . . ?
N1 C1 N2 110.06(14) . . ?
N2 C2 H2A 110.7 . . ?
N2 C2 H2B 110.7 . . ?
N2 C2 C3 105.03(15) . . ?
H2A C2 H2B 108.8 . . ?
C3 C2 H2A 110.7 . . ?
C3 C2 H2B 110.7 . . ?
N1 C3 C2 102.79(15) . . ?
N1 C3 H3A 111.2 . . ?
N1 C3 H3B 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
C5 C4 N2 119.70(16) . . ?
C5 C4 C9 122.45(16) . . ?
C9 C4 N2 117.35(17) . . ?
C4 C5 C6 117.83(18) . . ?
C4 C5 C10 122.80(16) . . ?
C6 C5 C10 119.34(18) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.5(2) . . ?
C7 C6 H6 119.8 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.3 . . ?
C7 C8 C9 121.3(2) . . ?
C9 C8 H8 119.3 . . ?
C4 C9 C13 121.33(17) . . ?
C8 C9 C4 117.28(19) . . ?
C8 C9 C13 121.38(18) . . ?
C5 C10 H10 107.7 . . ?
C5 C10 C11 111.35(18) . . ?
C5 C10 C12 111.75(18) . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C12 C10 C11 110.5(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13 105.7 . . ?
C9 C13 H13A 110.6 . . ?
C9 C13 C14 115.2(4) . . ?
C9 C13 C15A 104.0(7) . . ?
C14 C13 H13 105.7 . . ?
C15 C13 C9 113.6(3) . . ?
C15 C13 H13 105.7 . . ?
C15 C13 C14 110.0(3) . . ?
C15A C13 H13A 110.6 . . ?
C14A C13 C9 111.1(7) . . ?
C14A C13 H13A 110.6 . . ?
C14A C13 C15A 109.9(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 N1 120.21(17) . . ?
C21 C16 N1 117.73(16) . . ?
C21 C16 C17 122.05(17) . . ?
C16 C17 C22 127.01(17) . . ?
C18 C17 C16 116.9(2) . . ?
C18 C17 C22 115.88(19) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 C17 122.0(2) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C25 122.12(17) . . ?
C20 C21 C16 118.5(2) . . ?
C20 C21 C25 119.38(19) . . ?
C17 C22 H22 105.6 . . ?
C23 C22 C17 119.08(18) . . ?
C23 C22 H22 105.6 . . ?
C24 C22 C17 109.0(2) . . ?
C24 C22 H22 105.6 . . ?
C24 C22 C23 110.9(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25 107.7 . . ?
C21 C25 C26 111.8(2) . . ?
C21 C25 C27 111.2(2) . . ?
C26 C25 H25 107.7 . . ?
C26 C25 C27 110.7(2) . . ?
C27 C25 H25 107.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 N5 123.34(16) . . ?
C29 C28 C33 121.82(16) . . ?
C33 C28 N5 114.36(16) . . ?
C28 C29 C34 124.80(16) . . ?
C30 C29 C28 117.18(17) . . ?
C30 C29 C34 117.94(17) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 121.98(19) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.67(18) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.45(19) . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C43 120.32(16) . . ?
C32 C33 C28 118.78(18) . . ?
C32 C33 C43 120.87(17) . . ?
C35 C34 C29 121.04(18) . . ?
C35 C34 C39 119.72(19) . . ?
C39 C34 C29 118.94(18) . . ?
C34 C35 C40 122.35(19) . . ?
C36 C35 C34 119.0(2) . . ?
C36 C35 C40 118.7(2) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 C35 122.3(2) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C38 117.8(2) . . ?
C36 C37 C41 121.6(2) . . ?
C38 C37 C41 120.6(2) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 C37 122.1(2) . . ?
C39 C38 H38 118.9 . . ?
C34 C39 C42 121.7(2) . . ?
C38 C39 C34 119.0(2) . . ?
C38 C39 C42 119.2(2) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C33 121.31(18) . . ?
C44 C43 C48 119.66(19) . . ?
C48 C43 C33 119.03(18) . . ?
C43 C44 C45 119.0(2) . . ?
C43 C44 C49 121.58(19) . . ?
C45 C44 C49 119.4(2) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 C44 121.8(2) . . ?
C46 C45 H45 119.1 . . ?
C45 C46 C47 118.5(2) . . ?
C45 C46 C50 121.0(2) . . ?
C47 C46 C50 120.5(2) . . ?
C46 C47 H47 119.3 . . ?
C46 C47 C48 121.4(2) . . ?
C48 C47 H47 119.3 . . ?
C43 C48 C51 120.60(19) . . ?
C47 C48 C43 119.5(2) . . ?
C47 C48 C51 119.8(2) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
F1 C52 S1 111.71(18) . . ?
F2 C52 S1 111.76(18) . . ?
F2 C52 F1 107.8(2) . . ?
F2 C52 F3 107.6(2) . . ?
F3 C52 S1 110.71(17) . . ?
F3 C52 F1 107.1(2) . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
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 O1 2.1690(14) . ?
Ag1 N3 2.1989(14) . ?
S1 O1 1.4626(16) . ?
S1 O2 1.4367(19) . ?
S1 O3 1.4338(17) . ?
S1 C52 1.831(2) . ?
F1 C52 1.333(3) . ?
F2 C52 1.326(3) . ?
F3 C52 1.331(3) . ?
N5 N4 1.253(2) . ?
N5 C28 1.434(2) . ?
N4 N3 1.375(2) . ?
N3 C1 1.330(2) . ?
N2 C1 1.355(2) . ?
N2 C2 1.474(3) . ?
N2 C4 1.435(2) . ?
N1 C1 1.349(2) . ?
N1 C3 1.461(2) . ?
N1 C16 1.434(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.510(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.398(3) . ?
C4 C9 1.410(3) . ?
C5 C6 1.401(3) . ?
C5 C10 1.511(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(3) . ?
C9 C13 1.517(3) . ?
C10 H10 1.0000 . ?
C10 C11 1.532(3) . ?
C10 C12 1.521(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 1.0000 . ?
C13 H13A 1.0000 . ?
C13 C14 1.526(5) . ?
C13 C15 1.511(5) . ?
C13 C15A 1.551(9) . ?
C13 C14A 1.491(9) . ?
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 C17 1.409(3) . ?
C16 C21 1.403(3) . ?
C17 C18 1.398(3) . ?
C17 C22 1.531(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.388(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(3) . ?
C21 C25 1.515(3) . ?
C22 H22 1.0000 . ?
C22 C23 1.527(3) . ?
C22 C24 1.524(3) . ?
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 H25 1.0000 . ?
C25 C26 1.516(4) . ?
C25 C27 1.533(4) . ?
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 C29 1.403(3) . ?
C28 C33 1.408(3) . ?
C29 C30 1.401(3) . ?
C29 C34 1.496(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.390(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(3) . ?
C33 C43 1.491(3) . ?
C34 C35 1.406(3) . ?
C34 C39 1.410(3) . ?
C35 C36 1.400(3) . ?
C35 C40 1.508(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(4) . ?
C37 C38 1.396(4) . ?
C37 C41 1.502(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.395(3) . ?
C39 C42 1.508(3) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.398(3) . ?
C43 C48 1.411(3) . ?
C44 C45 1.402(3) . ?
C44 C49 1.502(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(3) . ?
C46 C47 1.388(4) . ?
C46 C50 1.510(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.391(3) . ?
C48 C51 1.506(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N3 C1 N2 179.50(14) . . . . ?
Ag1 N3 C1 N1 1.0(3) . . . . ?
O1 S1 C52 F1 167.74(18) . . . . ?
O1 S1 C52 F2 46.9(2) . . . . ?
O1 S1 C52 F3 -73.05(19) . . . . ?
O2 S1 O1 Ag1 -128.52(14) . . . . ?
O2 S1 C52 F1 49.3(2) . . . . ?
O2 S1 C52 F2 -71.6(2) . . . . ?
O2 S1 C52 F3 168.48(18) . . . . ?
O3 S1 O1 Ag1 9.10(17) . . . . ?
O3 S1 C52 F1 -73.3(2) . . . . ?
O3 S1 C52 F2 165.85(19) . . . . ?
O3 S1 C52 F3 45.9(2) . . . . ?
N5 N4 N3 Ag1 5.72(16) . . . . ?
N5 N4 N3 C1 171.98(15) . . . . ?
N5 C28 C29 C30 -175.04(17) . . . . ?
N5 C28 C29 C34 1.6(3) . . . . ?
N5 C28 C33 C32 176.24(17) . . . . ?
N5 C28 C33 C43 -1.8(3) . . . . ?
N4 N5 C28 C29 -78.1(2) . . . . ?
N4 N5 C28 C33 109.77(19) . . . . ?
N4 N3 C1 N2 17.2(3) . . . . ?
N4 N3 C1 N1 -161.25(15) . . . . ?
N2 C2 C3 N1 -0.6(2) . . . . ?
N2 C4 C5 C6 174.34(18) . . . . ?
N2 C4 C5 C10 -3.9(3) . . . . ?
N2 C4 C9 C8 -174.51(19) . . . . ?
N2 C4 C9 C13 6.0(3) . . . . ?
N1 C16 C17 C18 -179.31(17) . . . . ?
N1 C16 C17 C22 5.7(3) . . . . ?
N1 C16 C21 C20 179.40(18) . . . . ?
N1 C16 C21 C25 -0.8(3) . . . . ?
C1 N2 C2 C3 2.8(2) . . . . ?
C1 N2 C4 C5 60.7(2) . . . . ?
C1 N2 C4 C9 -127.2(2) . . . . ?
C1 N1 C3 C2 -1.8(2) . . . . ?
C1 N1 C16 C17 87.8(2) . . . . ?
C1 N1 C16 C21 -93.2(2) . . . . ?
C2 N2 C1 N3 177.4(2) . . . . ?
C2 N2 C1 N1 -4.0(2) . . . . ?
C2 N2 C4 C5 -87.6(2) . . . . ?
C2 N2 C4 C9 84.5(2) . . . . ?
C3 N1 C1 N3 -177.57(17) . . . . ?
C3 N1 C1 N2 3.7(2) . . . . ?
C3 N1 C16 C17 -91.3(2) . . . . ?
C3 N1 C16 C21 87.6(2) . . . . ?
C4 N2 C1 N3 27.5(3) . . . . ?
C4 N2 C1 N1 -153.97(17) . . . . ?
C4 N2 C2 C3 156.23(18) . . . . ?
C4 C5 C6 C7 -0.9(3) . . . . ?
C4 C5 C10 C11 109.6(2) . . . . ?
C4 C5 C10 C12 -126.2(2) . . . . ?
C4 C9 C13 C14 -153.8(4) . . . . ?
C4 C9 C13 C15 78.0(3) . . . . ?
C4 C9 C13 C15A 106.4(11) . . . . ?
C4 C9 C13 C14A -135.4(8) . . . . ?
C5 C4 C9 C8 -2.6(3) . . . . ?
C5 C4 C9 C13 177.87(19) . . . . ?
C5 C6 C7 C8 -0.8(4) . . . . ?
C6 C5 C10 C11 -68.5(3) . . . . ?
C6 C5 C10 C12 55.6(3) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C7 C8 C9 C4 0.9(4) . . . . ?
C7 C8 C9 C13 -179.7(2) . . . . ?
C8 C9 C13 C14 26.7(5) . . . . ?
C8 C9 C13 C15 -101.4(3) . . . . ?
C8 C9 C13 C15A -73.1(11) . . . . ?
C8 C9 C13 C14A 45.1(9) . . . . ?
C9 C4 C5 C6 2.6(3) . . . . ?
C9 C4 C5 C10 -175.56(18) . . . . ?
C10 C5 C6 C7 177.4(2) . . . . ?
C16 N1 C1 N3 3.2(3) . . . . ?
C16 N1 C1 N2 -175.55(17) . . . . ?
C16 N1 C3 C2 177.47(19) . . . . ?
C16 C17 C18 C19 -0.4(3) . . . . ?
C16 C17 C22 C23 -34.9(3) . . . . ?
C16 C17 C22 C24 93.7(3) . . . . ?
C16 C21 C25 C26 114.9(2) . . . . ?
C16 C21 C25 C27 -120.8(2) . . . . ?
C17 C16 C21 C20 -1.7(3) . . . . ?
C17 C16 C21 C25 178.15(19) . . . . ?
C17 C18 C19 C20 -1.1(4) . . . . ?
C18 C17 C22 C23 150.1(2) . . . . ?
C18 C17 C22 C24 -81.3(2) . . . . ?
C18 C19 C20 C21 1.2(4) . . . . ?
C19 C20 C21 C16 0.1(3) . . . . ?
C19 C20 C21 C25 -179.7(2) . . . . ?
C20 C21 C25 C26 -65.3(3) . . . . ?
C20 C21 C25 C27 59.0(3) . . . . ?
C21 C16 C17 C18 1.8(3) . . . . ?
C21 C16 C17 C22 -173.18(19) . . . . ?
C22 C17 C18 C19 175.1(2) . . . . ?
C28 N5 N4 N3 -172.13(15) . . . . ?
C28 C29 C30 C31 0.6(3) . . . . ?
C28 C29 C34 C35 -67.7(3) . . . . ?
C28 C29 C34 C39 118.6(2) . . . . ?
C28 C33 C43 C44 -101.3(2) . . . . ?
C28 C33 C43 C48 79.8(2) . . . . ?
C29 C28 C33 C32 3.9(3) . . . . ?
C29 C28 C33 C43 -174.09(18) . . . . ?
C29 C30 C31 C32 1.7(3) . . . . ?
C29 C34 C35 C36 -171.43(18) . . . . ?
C29 C34 C35 C40 8.3(3) . . . . ?
C29 C34 C39 C38 172.7(2) . . . . ?
C29 C34 C39 C42 -8.6(3) . . . . ?
C30 C29 C34 C35 108.9(2) . . . . ?
C30 C29 C34 C39 -64.8(3) . . . . ?
C30 C31 C32 C33 -1.2(3) . . . . ?
C31 C32 C33 C28 -1.5(3) . . . . ?
C31 C32 C33 C43 176.5(2) . . . . ?
C32 C33 C43 C44 80.7(3) . . . . ?
C32 C33 C43 C48 -98.2(2) . . . . ?
C33 C28 C29 C30 -3.4(3) . . . . ?
C33 C28 C29 C34 173.19(18) . . . . ?
C33 C43 C44 C45 178.78(18) . . . . ?
C33 C43 C44 C49 -3.7(3) . . . . ?
C33 C43 C48 C47 -177.72(18) . . . . ?
C33 C43 C48 C51 3.9(3) . . . . ?
C34 C29 C30 C31 -176.3(2) . . . . ?
C34 C35 C36 C37 -1.5(3) . . . . ?
C35 C34 C39 C38 -1.1(3) . . . . ?
C35 C34 C39 C42 177.6(2) . . . . ?
C35 C36 C37 C38 -0.2(4) . . . . ?
C35 C36 C37 C41 179.7(2) . . . . ?
C36 C37 C38 C39 1.4(4) . . . . ?
C37 C38 C39 C34 -0.8(4) . . . . ?
C37 C38 C39 C42 -179.5(2) . . . . ?
C39 C34 C35 C36 2.2(3) . . . . ?
C39 C34 C35 C40 -178.09(19) . . . . ?
C40 C35 C36 C37 178.7(2) . . . . ?
C41 C37 C38 C39 -178.5(2) . . . . ?
C43 C44 C45 C46 -0.3(3) . . . . ?
C44 C43 C48 C47 3.3(3) . . . . ?
C44 C43 C48 C51 -175.1(2) . . . . ?
C44 C45 C46 C47 1.9(3) . . . . ?
C44 C45 C46 C50 -179.8(2) . . . . ?
C45 C46 C47 C48 -0.8(3) . . . . ?
C46 C47 C48 C43 -1.8(3) . . . . ?
C46 C47 C48 C51 176.6(2) . . . . ?
C48 C43 C44 C45 -2.3(3) . . . . ?
C48 C43 C44 C49 175.2(2) . . . . ?
C49 C44 C45 C46 -177.9(2) . . . . ?
C50 C46 C47 C48 -179.1(2) . . . . ?
C52 S1 O1 Ag1 120.19(13) . . . . ?
