#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:44:54 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/35/7703503.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_7703503
loop_
_publ_author_name
'Ju, Huiyeong'
'Tenma, Honoka'
'Iwase, Miki'
'Lee, Eunji'
'Ikeda, Mari'
'Kuwahara, Shunsuke'
'Habata, Yoichi'
_publ_section_title
;
 Inclusion of alkyl nitriles by tetra-armed cyclens with styrylmethyl
 groups.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3112
_journal_page_last               3119
_journal_paper_doi               10.1039/d0dt00335b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C46 H51 Ag F4 N5, C F3 O3 S'
_chemical_formula_sum            'C47 H51 Ag F7 N5 O3 S'
_chemical_formula_weight         1006.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-12-24 deposited with the CCDC.	2020-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                97.2008(4)
_cell_angle_beta                 95.9244(5)
_cell_angle_gamma                92.3991(5)
_cell_formula_units_Z            2
_cell_length_a                   10.0234(3)
_cell_length_b                   10.3546(3)
_cell_length_c                   22.0904(7)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.30
_cell_volume                     2259.00(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26629
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         0.935
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       Block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.7024
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8885
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0436P)²+0.6663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0741
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8169
_reflns_number_total             8885
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00335b2.cif
_cod_data_source_block           3_Ag
_cod_depositor_comments
'Adding full bibliography for 7703501--7703508.cif.'
_cod_database_code               7703503
_shelx_shelxl_version_number     2014/7
_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   0.857
_shelx_estimated_absorpt_t_max   0.895
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.77994(2) 0.81981(2) 0.66186(2) 0.01542(5) Uani 1 1 d . . . . .
N1 N 0.73112(15) 1.02706(15) 0.62131(7) 0.0163(3) Uani 1 1 d . . . . .
N2 N 0.55853(15) 0.77256(15) 0.60077(7) 0.0166(3) Uani 1 1 d . . . . .
N3 N 0.80573(15) 0.62416(15) 0.58670(7) 0.0166(3) Uani 1 1 d . . . . .
N4 N 0.97883(15) 0.87190(15) 0.60571(7) 0.0181(3) Uani 1 1 d . . . . .
C1 C 0.58767(19) 1.01313(19) 0.59615(9) 0.0190(4) Uani 1 1 d . . . . .
H1A H 0.5705 1.0789 0.5678 0.023 Uiso 1 1 calc R U . . .
H1B H 0.5320 1.0322 0.6303 0.023 Uiso 1 1 calc R U . . .
C2 C 0.54355(19) 0.87887(19) 0.56209(9) 0.0190(4) Uani 1 1 d . . . . .
H2A H 0.4482 0.8793 0.5452 0.023 Uiso 1 1 calc R U . . .
H2B H 0.5971 0.8609 0.5270 0.023 Uiso 1 1 calc R U . . .
C3 C 0.55890(19) 0.64592(18) 0.56154(9) 0.0200(4) Uani 1 1 d . . . . .
H3A H 0.4892 0.6434 0.5262 0.024 Uiso 1 1 calc R U . . .
H3B H 0.5353 0.5751 0.5854 0.024 Uiso 1 1 calc R U . . .
C4 C 0.69379(19) 0.62149(19) 0.53780(9) 0.0189(4) Uani 1 1 d . . . . .
H4A H 0.6875 0.5354 0.5122 0.023 Uiso 1 1 calc R U . . .
H4B H 0.7137 0.6884 0.5112 0.023 Uiso 1 1 calc R U . . .
C5 C 0.93441(19) 0.63966(19) 0.56093(9) 0.0203(4) Uani 1 1 d . . . . .
H5A H 0.9313 0.5807 0.5218 0.024 Uiso 1 1 calc R U . . .
H5B H 1.0074 0.6131 0.5897 0.024 Uiso 1 1 calc R U . . .
C6 C 0.96677(19) 0.77858(19) 0.54918(9) 0.0201(4) Uani 1 1 d . . . . .
H6A H 1.0522 0.7818 0.5304 0.024 Uiso 1 1 calc R U . . .
H6B H 0.8951 0.8046 0.5196 0.024 Uiso 1 1 calc R U . . .
C7 C 0.96335(19) 1.00658(19) 0.59193(9) 0.0209(4) Uani 1 1 d . . . . .
H7A H 1.0193 1.0224 0.5589 0.025 Uiso 1 1 calc R U . . .
H7B H 0.9975 1.0678 0.6289 0.025 Uiso 1 1 calc R U . . .
C8 C 0.81892(19) 1.03563(19) 0.57207(9) 0.0194(4) Uani 1 1 d . . . . .
H8A H 0.8173 1.1243 0.5598 0.023 Uiso 1 1 calc R U . . .
H8B H 0.7835 0.9730 0.5358 0.023 Uiso 1 1 calc R U . . .
C9 C 0.7537(2) 1.14767(19) 0.66638(9) 0.0229(4) Uani 1 1 d . . . . .
H9A H 0.7110 1.2204 0.6481 0.028 Uiso 1 1 calc R U . . .
H9B H 0.8514 1.1703 0.6746 0.028 Uiso 1 1 calc R U . . .
C10 C 0.6986(2) 1.13396(19) 0.72587(9) 0.0220(4) Uani 1 1 d . . . . .
H10A H 0.6042 1.1206 0.7258 0.026 Uiso 1 1 calc R U . . .
C11 C 0.7759(2) 1.13972(19) 0.77864(9) 0.0231(4) Uani 1 1 d . . . . .
H11A H 0.8700 1.1510 0.7773 0.028 Uiso 1 1 calc R U . . .
C12 C 0.7300(2) 1.13034(19) 0.83919(9) 0.0229(4) Uani 1 1 d . . . . .
C13 C 0.5992(2) 1.0867(2) 0.84672(10) 0.0260(4) Uani 1 1 d . . . . .
H13A H 0.5370 1.0594 0.8116 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5592(3) 1.0830(2) 0.90479(11) 0.0330(5) Uani 1 1 d . . . . .
H14A H 0.4705 1.0532 0.9097 0.040 Uiso 1 1 calc R U . . .
C15 C 0.6502(3) 1.1229(2) 0.95476(10) 0.0375(6) Uani 1 1 d . . . . .
C16 C 0.7795(3) 1.1654(2) 0.95022(10) 0.0372(6) Uani 1 1 d . . . . .
H16A H 0.8405 1.1922 0.9859 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8188(2) 1.1681(2) 0.89179(10) 0.0292(5) Uani 1 1 d . . . . .
H17A H 0.9085 1.1964 0.8877 0.035 Uiso 1 1 calc R U . . .
C18 C 0.44749(19) 0.7704(2) 0.63998(9) 0.0229(4) Uani 1 1 d . . . . .
H18A H 0.3634 0.7384 0.6140 0.028 Uiso 1 1 calc R U . . .
H18B H 0.4352 0.8606 0.6586 0.028 Uiso 1 1 calc R U . . .
C19 C 0.4712(2) 0.6861(2) 0.69013(10) 0.0244(4) Uani 1 1 d . . . . .
H19A H 0.4955 0.5993 0.6790 0.029 Uiso 1 1 calc R U . . .
C20 C 0.4608(2) 0.7241(2) 0.74861(10) 0.0262(4) Uani 1 1 d . . . . .
H20A H 0.4388 0.8118 0.7593 0.031 Uiso 1 1 calc R U . . .
C21 C 0.4802(2) 0.6433(2) 0.79899(9) 0.0229(4) Uani 1 1 d . . . . .
C22 C 0.4883(2) 0.5079(2) 0.78786(10) 0.0253(4) Uani 1 1 d . . . . .
H22A H 0.4796 0.4657 0.7468 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5088(2) 0.4346(2) 0.83591(10) 0.0295(5) Uani 1 1 d . . . . .
H23A H 0.5138 0.3427 0.8281 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5216(2) 0.4965(2) 0.89506(10) 0.0305(5) Uani 1 1 d . . . . .
C25 C 0.5125(2) 0.6284(2) 0.90860(10) 0.0307(5) Uani 1 1 d . . . . .
H25A H 0.5206 0.6689 0.9499 0.037 Uiso 1 1 calc R U . . .
C26 C 0.4910(2) 0.7013(2) 0.85994(10) 0.0280(5) Uani 1 1 d . . . . .
H26A H 0.4834 0.7928 0.8685 0.034 Uiso 1 1 calc R U . . .
C27 C 0.8018(2) 0.50368(18) 0.61660(9) 0.0211(4) Uani 1 1 d . . . . .
H27A H 0.8338 0.4310 0.5893 0.025 Uiso 1 1 calc R U . . .
H27B H 0.7079 0.4806 0.6231 0.025 Uiso 1 1 calc R U . . .
C28 C 0.8877(2) 0.52115(19) 0.67714(9) 0.0219(4) Uani 1 1 d . . . . .
H28A H 0.9777 0.5546 0.6778 0.026 Uiso 1 1 calc R U . . .
C29 C 0.8483(2) 0.49376(19) 0.72934(9) 0.0232(4) Uani 1 1 d . . . . .
H29A H 0.7587 0.4591 0.7281 0.028 Uiso 1 1 calc R U . . .
C30 C 0.9302(2) 0.51176(19) 0.78954(9) 0.0212(4) Uani 1 1 d . . . . .
C31 C 1.0616(2) 0.5676(2) 0.79858(10) 0.0281(5) Uani 1 1 d . . . . .
H31A H 1.1013 0.5947 0.7647 0.034 Uiso 1 1 calc R U . . .
C32 C 1.1348(2) 0.5840(2) 0.85614(10) 0.0314(5) Uani 1 1 d . . . . .
H32A H 1.2239 0.6217 0.8620 0.038 Uiso 1 1 calc R U . . .
C33 C 1.0751(2) 0.5445(2) 0.90441(10) 0.0301(5) Uani 1 1 d . . . . .
C34 C 0.9471(2) 0.4902(2) 0.89846(10) 0.0318(5) Uani 1 1 d . . . . .
H34A H 0.9084 0.4644 0.9329 0.038 Uiso 1 1 calc R U . . .
C35 C 0.8751(2) 0.4738(2) 0.84060(10) 0.0271(5) Uani 1 1 d . . . . .
H35A H 0.7861 0.4358 0.8356 0.032 Uiso 1 1 calc R U . . .
C36 C 1.11119(19) 0.8650(2) 0.64174(10) 0.0249(4) Uani 1 1 d . . . . .
H36A H 1.1796 0.9172 0.6246 0.030 Uiso 1 1 calc R U . . .
H36B H 1.1373 0.7734 0.6376 0.030 Uiso 1 1 calc R U . . .
C37 C 1.1103(2) 0.9138(2) 0.70816(10) 0.0254(4) Uani 1 1 d . . . . .
H37A H 1.0514 0.8695 0.7307 0.030 Uiso 1 1 calc R U . . .
C38 C 1.1858(2) 1.0146(2) 0.73782(10) 0.0256(4) Uani 1 1 d . . . . .
H38A H 1.2424 1.0597 0.7146 0.031 Uiso 1 1 calc R U . . .
C39 C 1.1901(2) 1.0630(2) 0.80374(10) 0.0258(4) Uani 1 1 d . . . . .
C40 C 1.2285(2) 1.1932(2) 0.82451(10) 0.0295(5) Uani 1 1 d . . . . .
H40A H 1.2533 1.2488 0.7959 0.035 Uiso 1 1 calc R U . . .
C41 C 1.2315(2) 1.2438(2) 0.88593(10) 0.0341(5) Uani 1 1 d . . . . .
H41A H 1.2579 1.3327 0.8996 0.041 Uiso 1 1 calc R U . . .
C42 C 1.1954(2) 1.1618(3) 0.92612(10) 0.0393(6) Uani 1 1 d . . . . .
C43 C 1.1587(2) 1.0322(3) 0.90828(11) 0.0414(6) Uani 1 1 d . . . . .
H43A H 1.1352 0.9775 0.9374 0.050 Uiso 1 1 calc R U . . .
C44 C 1.1568(2) 0.9832(2) 0.84708(11) 0.0338(5) Uani 1 1 d . . . . .
H44A H 1.1324 0.8935 0.8342 0.041 Uiso 1 1 calc R U . . .
C45 C 0.8151(2) 0.81548(18) 0.81471(9) 0.0211(4) Uani 1 1 d . . . . .
C46 C 0.8309(2) 0.8146(2) 0.88103(9) 0.0284(5) Uani 1 1 d . . . . .
H46A H 0.9248 0.8014 0.8948 0.043 Uiso 1 1 calc R U . . .
H46B H 0.7732 0.7437 0.8915 0.043 Uiso 1 1 calc R U . . .
H46C H 0.8052 0.8981 0.9013 0.043 Uiso 1 1 calc R U . . .
C47 C 0.7986(2) 0.64386(19) 0.35882(9) 0.0221(4) Uani 1 1 d . . . . .
F1 F 0.60999(19) 1.12145(15) 1.01188(7) 0.0567(5) Uani 1 1 d . . . . .
F2 F 0.54353(17) 0.42336(15) 0.94173(6) 0.0476(4) Uani 1 1 d . . . . .
F3 F 1.14874(15) 0.55917(15) 0.96073(6) 0.0446(4) Uani 1 1 d . . . . .
F4 F 1.19644(18) 1.21014(19) 0.98637(7) 0.0625(5) Uani 1 1 d . . . . .
F5 F 0.86706(16) 0.61693(18) 0.41001(7) 0.0567(5) Uani 1 1 d . . . . .
F6 F 0.88440(13) 0.71003(13) 0.33044(7) 0.0428(4) Uani 1 1 d . . . . .
F7 F 0.76647(13) 0.53289(13) 0.32312(7) 0.0446(4) Uani 1 1 d . . . . .
N5 N 0.80321(17) 0.81679(16) 0.76294(8) 0.0232(4) Uani 1 1 d . . . . .
O1 O 0.70714(14) 0.84213(14) 0.41979(7) 0.0286(3) Uani 1 1 d . . . . .
O2 O 0.56364(15) 0.64361(14) 0.39644(7) 0.0306(3) Uani 1 1 d . . . . .
O3 O 0.60608(14) 0.77200(15) 0.31518(7) 0.0271(3) Uani 1 1 d . . . . .
S1 S 0.65134(5) 0.73628(4) 0.37444(2) 0.01771(10) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N5 Ag1 N2 121.06(6) . . ?
N5 Ag1 N1 119.03(6) . . ?
N2 Ag1 N1 76.11(5) . . ?
N5 Ag1 N3 123.01(6) . . ?
N2 Ag1 N3 74.12(5) . . ?
N1 Ag1 N3 117.94(5) . . ?
N5 Ag1 N4 121.14(6) . . ?
N2 Ag1 N4 117.79(5) . . ?
N1 Ag1 N4 74.80(5) . . ?
N3 Ag1 N4 73.25(5) . . ?
C8 N1 C1 111.10(15) . . ?
C8 N1 C9 109.26(15) . . ?
C1 N1 C9 108.94(15) . . ?
C8 N1 Ag1 105.65(11) . . ?
C1 N1 Ag1 105.67(11) . . ?
C9 N1 Ag1 116.16(11) . . ?
C3 N2 C2 109.94(14) . . ?
C3 N2 C18 109.95(15) . . ?
C2 N2 C18 110.12(14) . . ?
C3 N2 Ag1 109.30(11) . . ?
C2 N2 Ag1 105.29(11) . . ?
C18 N2 Ag1 112.14(11) . . ?
C4 N3 C5 109.67(15) . . ?
C4 N3 C27 111.14(15) . . ?
C5 N3 C27 110.13(14) . . ?
C4 N3 Ag1 106.16(11) . . ?
C5 N3 Ag1 108.84(11) . . ?
C27 N3 Ag1 110.81(11) . . ?
C6 N4 C7 111.35(15) . . ?
C6 N4 C36 110.53(15) . . ?
C7 N4 C36 109.01(15) . . ?
C6 N4 Ag1 106.33(11) . . ?
C7 N4 Ag1 105.36(11) . . ?
C36 N4 Ag1 114.16(12) . . ?
N1 C1 C2 114.13(15) . . ?
N2 C2 C1 113.73(15) . . ?
N2 C3 C4 112.86(15) . . ?
N3 C4 C3 113.72(15) . . ?
N3 C5 C6 113.09(15) . . ?
N4 C6 C5 112.39(16) . . ?
N4 C7 C8 113.62(15) . . ?
N1 C8 C7 112.30(15) . . ?
N1 C9 C10 113.08(16) . . ?
C11 C10 C9 122.8(2) . . ?
C10 C11 C12 126.3(2) . . ?
C17 C12 C13 117.9(2) . . ?
C17 C12 C11 119.13(19) . . ?
C13 C12 C11 122.97(19) . . ?
C14 C13 C12 121.0(2) . . ?
C15 C14 C13 118.6(2) . . ?
F1 C15 C14 118.5(2) . . ?
F1 C15 C16 118.4(2) . . ?
C14 C15 C16 123.0(2) . . ?
C15 C16 C17 118.0(2) . . ?
C16 C17 C12 121.6(2) . . ?
N2 C18 C19 113.27(16) . . ?
C20 C19 C18 124.5(2) . . ?
C19 C20 C21 126.1(2) . . ?
C26 C21 C22 117.91(19) . . ?
C26 C21 C20 120.07(19) . . ?
C22 C21 C20 122.02(19) . . ?
C23 C22 C21 120.9(2) . . ?
C24 C23 C22 119.1(2) . . ?
F2 C24 C25 119.1(2) . . ?
F2 C24 C23 118.3(2) . . ?
C25 C24 C23 122.5(2) . . ?
C24 C25 C26 118.0(2) . . ?
C25 C26 C21 121.6(2) . . ?
N3 C27 C28 111.31(16) . . ?
C29 C28 C27 125.14(19) . . ?
C28 C29 C30 126.2(2) . . ?
C35 C30 C31 117.65(19) . . ?
C35 C30 C29 119.35(19) . . ?
C31 C30 C29 123.00(18) . . ?
C32 C31 C30 121.2(2) . . ?
C33 C32 C31 118.4(2) . . ?
C34 C33 F3 119.0(2) . . ?
C34 C33 C32 123.1(2) . . ?
F3 C33 C32 117.9(2) . . ?
C33 C34 C35 118.0(2) . . ?
C34 C35 C30 121.7(2) . . ?
N4 C36 C37 112.68(16) . . ?
C38 C37 C36 124.5(2) . . ?
C37 C38 C39 125.8(2) . . ?
C40 C39 C44 117.8(2) . . ?
C40 C39 C38 119.59(19) . . ?
C44 C39 C38 122.6(2) . . ?
C41 C40 C39 121.6(2) . . ?
C42 C41 C40 118.0(2) . . ?
F4 C42 C41 118.8(2) . . ?
F4 C42 C43 118.5(2) . . ?
C41 C42 C43 122.7(2) . . ?
C42 C43 C44 118.6(2) . . ?
C43 C44 C39 121.2(2) . . ?
N5 C45 C46 179.6(2) . . ?
F7 C47 F5 107.80(18) . . ?
F7 C47 F6 106.33(17) . . ?
F5 C47 F6 106.27(17) . . ?
F7 C47 S1 112.37(14) . . ?
F5 C47 S1 111.97(14) . . ?
F6 C47 S1 111.73(14) . . ?
C45 N5 Ag1 179.88(18) . . ?
O2 S1 O3 114.99(9) . . ?
O2 S1 O1 115.08(9) . . ?
O3 S1 O1 115.48(9) . . ?
O2 S1 C47 103.44(9) . . ?
O3 S1 C47 102.51(9) . . ?
O1 S1 C47 102.68(9) . . ?
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 N5 2.2253(17) . ?
Ag1 N2 2.4721(15) . ?
Ag1 N1 2.4753(15) . ?
Ag1 N3 2.4933(15) . ?
Ag1 N4 2.5283(16) . ?
N1 C8 1.477(2) . ?
N1 C1 1.481(2) . ?
N1 C9 1.490(2) . ?
N2 C3 1.479(2) . ?
N2 C2 1.479(2) . ?
N2 C18 1.480(2) . ?
N3 C4 1.472(2) . ?
N3 C5 1.473(2) . ?
N3 C27 1.484(2) . ?
N4 C6 1.471(2) . ?
N4 C7 1.475(2) . ?
N4 C36 1.484(2) . ?
C1 C2 1.521(3) . ?
C3 C4 1.519(3) . ?
C5 C6 1.521(3) . ?
C7 C8 1.522(3) . ?
C9 C10 1.497(3) . ?
C10 C11 1.325(3) . ?
C11 C12 1.472(3) . ?
C12 C17 1.393(3) . ?
C12 C13 1.401(3) . ?
C13 C14 1.387(3) . ?
C14 C15 1.367(4) . ?
C15 F1 1.365(3) . ?
C15 C16 1.369(4) . ?
C16 C17 1.391(3) . ?
C18 C19 1.500(3) . ?
C19 C20 1.318(3) . ?
C20 C21 1.477(3) . ?
C21 C26 1.396(3) . ?
C21 C22 1.400(3) . ?
C22 C23 1.384(3) . ?
C23 C24 1.372(3) . ?
C24 F2 1.360(2) . ?
C24 C25 1.370(3) . ?
C25 C26 1.394(3) . ?
C27 C28 1.501(3) . ?
C28 C29 1.316(3) . ?
C29 C30 1.475(3) . ?
C30 C35 1.398(3) . ?
C30 C31 1.400(3) . ?
C31 C32 1.388(3) . ?
C32 C33 1.372(3) . ?
C33 C34 1.366(3) . ?
C33 F3 1.367(2) . ?
C34 C35 1.389(3) . ?
C36 C37 1.492(3) . ?
C37 C38 1.323(3) . ?
C38 C39 1.475(3) . ?
C39 C40 1.394(3) . ?
C39 C44 1.397(3) . ?
C40 C41 1.389(3) . ?
C41 C42 1.367(3) . ?
C42 F4 1.361(3) . ?
C42 C43 1.374(4) . ?
C43 C44 1.381(3) . ?
C45 N5 1.139(3) . ?
C45 C46 1.458(3) . ?
C47 F7 1.317(2) . ?
C47 F5 1.327(2) . ?
C47 F6 1.331(2) . ?
C47 S1 1.832(2) . ?
O1 S1 1.4406(15) . ?
O2 S1 1.4367(15) . ?
O3 S1 1.4384(15) . ?
