#------------------------------------------------------------------------------
#$Date: 2020-04-05 13:44:54 +0300 (Sun, 05 Apr 2020) $
#$Revision: 250271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/35/7703508.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_7703508
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 N9 O8, C F3 O3 S'
_chemical_formula_sum            'C47 H51 Ag F3 N9 O11 S'
_chemical_formula_weight         1114.90
_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                71.0716(5)
_cell_angle_beta                 86.9270(6)
_cell_angle_gamma                89.7603(6)
_cell_formula_units_Z            2
_cell_length_a                   13.6723(5)
_cell_length_b                   13.6784(5)
_cell_length_c                   14.1978(5)
_cell_measurement_reflns_used    6552
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.18
_cell_volume                     2507.77(16)
_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  0.0448
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30173
_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         25.998
_diffrn_reflns_theta_min         1.492
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       Block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6941
_refine_diff_density_max         2.859
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0493
_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)+(0.0757P)²+4.2092P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1384
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8472
_reflns_number_total             9840
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00335b2.cif
_cod_data_source_block           2_Ag
_cod_depositor_comments
'Adding full bibliography for 7703501--7703508.cif.'
_cod_database_code               7703508
_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   0.859
_shelx_estimated_absorpt_t_max   0.950
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 0.75856(2) 0.71103(2) 0.61627(2) 0.01907(10) Uani 1 1 d . . . . .
N1 N 0.9020(2) 0.7802(2) 0.5020(2) 0.0205(6) Uani 1 1 d . . . . .
N2 N 0.6913(2) 0.8006(2) 0.4522(2) 0.0219(6) Uani 1 1 d . . . . .
N3 N 0.6525(2) 0.5818(2) 0.5789(2) 0.0213(6) Uani 1 1 d . . . . .
N4 N 0.8652(2) 0.5553(2) 0.6302(2) 0.0213(6) Uani 1 1 d . . . . .
N5 N 0.8245(4) 1.1955(4) 0.8805(5) 0.0701(16) Uani 1 1 d . . . . .
N6 N 0.4066(4) 1.0244(4) 0.9258(3) 0.0602(13) Uani 1 1 d . . . . .
N7 N 0.5421(3) 0.6575(3) 1.1747(3) 0.0364(8) Uani 1 1 d . . . . .
N8 N 0.8854(3) 0.6634(3) 1.2182(3) 0.0357(8) Uani 1 1 d . . . . .
N9 N 0.7396(2) 0.7652(2) 0.7478(2) 0.0240(6) Uani 1 1 d . . . . .
O1 O 0.7609(3) 1.2558(3) 0.8457(4) 0.0769(14) Uani 1 1 d . . . . .
O2 O 0.8659(4) 1.1909(5) 0.9565(5) 0.109(2) Uani 1 1 d . . . . .
O3 O 0.4270(4) 1.1013(3) 0.9475(3) 0.0763(13) Uani 1 1 d . . . . .
O4 O 0.3461(4) 0.9600(4) 0.9724(3) 0.0866(15) Uani 1 1 d . . . . .
O5 O 0.4676(3) 0.6778(2) 1.2164(2) 0.0422(8) Uani 1 1 d . . . . .
O6 O 0.6215(3) 0.6444(3) 1.2112(2) 0.0551(9) Uani 1 1 d . . . . .
O7 O 0.9150(3) 0.7516(3) 1.2008(3) 0.0669(12) Uani 1 1 d . . . . .
O8 O 0.8582(2) 0.6074(3) 1.3020(2) 0.0435(8) Uani 1 1 d . . . . .
C1 C 0.8674(3) 0.8502(3) 0.4069(3) 0.0249(8) Uani 1 1 d . . . . .
H1A H 0.9189 0.8571 0.3534 0.030 Uiso 1 1 calc R U . . .
H1B H 0.8568 0.9196 0.4131 0.030 Uiso 1 1 calc R U . . .
C2 C 0.7733(3) 0.8124(3) 0.3778(3) 0.0255(8) Uani 1 1 d . . . . .
H2A H 0.7546 0.8617 0.3134 0.031 Uiso 1 1 calc R U . . .
H2B H 0.7852 0.7448 0.3678 0.031 Uiso 1 1 calc R U . . .
C3 C 0.6128(3) 0.7359(3) 0.4351(3) 0.0246(8) Uani 1 1 d . . . . .
H3A H 0.6021 0.7577 0.3628 0.029 Uiso 1 1 calc R U . . .
H3B H 0.5513 0.7476 0.4697 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6348(3) 0.6211(3) 0.4712(3) 0.0258(8) Uani 1 1 d . . . . .
H4A H 0.5790 0.5824 0.4580 0.031 Uiso 1 1 calc R U . . .
H4B H 0.6934 0.6084 0.4329 0.031 Uiso 1 1 calc R U . . .
C5 C 0.7062(3) 0.4837(3) 0.6030(3) 0.0259(8) Uani 1 1 d . . . . .
H5A H 0.6774 0.4397 0.5681 0.031 Uiso 1 1 calc R U . . .
H5B H 0.6974 0.4470 0.6756 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8146(3) 0.4977(3) 0.5743(3) 0.0248(8) Uani 1 1 d . . . . .
H6A H 0.8447 0.4289 0.5874 0.030 Uiso 1 1 calc R U . . .
H6B H 0.8239 0.5354 0.5020 0.030 Uiso 1 1 calc R U . . .
C7 C 0.9599(3) 0.5995(3) 0.5797(3) 0.0250(8) Uani 1 1 d . . . . .
H7A H 0.9974 0.5446 0.5632 0.030 Uiso 1 1 calc R U . . .
H7B H 0.9978 0.6220 0.6267 0.030 Uiso 1 1 calc R U . . .
C8 C 0.9512(3) 0.6900(3) 0.4854(3) 0.0239(8) Uani 1 1 d . . . . .
H8A H 1.0176 0.7116 0.4544 0.029 Uiso 1 1 calc R U . . .
H8B H 0.9140 0.6676 0.4379 0.029 Uiso 1 1 calc R U . . .
C9 C 0.9723(3) 0.8358(3) 0.5435(3) 0.0246(8) Uani 1 1 d . . . . .
H9A H 1.0190 0.8758 0.4891 0.030 Uiso 1 1 calc R U . . .
H9B H 1.0103 0.7843 0.5935 0.030 Uiso 1 1 calc R U . . .
C10 C 0.9246(3) 0.9077(3) 0.5915(3) 0.0249(8) Uani 1 1 d . . . . .
H10A H 0.8733 0.9504 0.5592 0.030 Uiso 1 1 calc R U . . .
C11 C 0.9519(3) 0.9136(3) 0.6777(3) 0.0277(8) Uani 1 1 d . . . . .
H11A H 1.0001 0.8661 0.7100 0.033 Uiso 1 1 calc R U . . .
C12 C 0.9156(3) 0.9855(3) 0.7288(3) 0.0290(8) Uani 1 1 d . . . . .
C13 C 0.8521(3) 1.0654(3) 0.6868(3) 0.0326(9) Uani 1 1 d . . . . .
H13A H 0.8285 1.0736 0.6230 0.039 Uiso 1 1 calc R U . . .
C14 C 0.8227(3) 1.1334(3) 0.7366(4) 0.0412(11) Uani 1 1 d . . . . .
H14A H 0.7791 1.1878 0.7072 0.049 Uiso 1 1 calc R U . . .
C15 C 0.8569(4) 1.1216(4) 0.8282(4) 0.0473(12) Uani 1 1 d . . . . .
C16 C 0.9186(4) 1.0440(5) 0.8720(4) 0.0606(15) Uani 1 1 d . . . . .
H16A H 0.9411 1.0365 0.9361 0.073 Uiso 1 1 calc R U . . .
C17 C 0.9486(4) 0.9756(4) 0.8226(4) 0.0497(12) Uani 1 1 d . . . . .
H17A H 0.9920 0.9216 0.8531 0.060 Uiso 1 1 calc R U . . .
C18 C 0.6528(3) 0.9036(3) 0.4471(3) 0.0265(8) Uani 1 1 d . . . . .
H18A H 0.6084 0.9270 0.3916 0.032 Uiso 1 1 calc R U . . .
H18B H 0.7081 0.9537 0.4327 0.032 Uiso 1 1 calc R U . . .
C19 C 0.5987(3) 0.9025(3) 0.5416(3) 0.0278(8) Uani 1 1 d . . . . .
H19A H 0.5512 0.8494 0.5713 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6141(3) 0.9721(3) 0.5857(3) 0.0275(8) Uani 1 1 d . . . . .
H20A H 0.6646 1.0218 0.5563 0.033 Uiso 1 1 calc R U . . .
C21 C 0.5609(3) 0.9807(3) 0.6758(3) 0.0288(8) Uani 1 1 d . . . . .
C22 C 0.4898(3) 0.9099(3) 0.7313(3) 0.0379(10) Uani 1 1 d . . . . .
H22A H 0.4758 0.8507 0.7130 0.045 Uiso 1 1 calc R U . . .
C23 C 0.4394(4) 0.9242(3) 0.8121(4) 0.0479(12) Uani 1 1 d . . . . .
H23A H 0.3898 0.8762 0.8484 0.058 Uiso 1 1 calc R U . . .
C24 C 0.4615(4) 1.0089(3) 0.8399(3) 0.0428(11) Uani 1 1 d . . . . .
C25 C 0.5320(3) 1.0811(3) 0.7882(3) 0.0396(10) Uani 1 1 d . . . . .
H25A H 0.5465 1.1391 0.8083 0.048 Uiso 1 1 calc R U . . .
C26 C 0.5809(3) 1.0661(3) 0.7060(3) 0.0365(10) Uani 1 1 d . . . . .
H26A H 0.6293 1.1151 0.6691 0.044 Uiso 1 1 calc R U . . .
C27 C 0.5586(3) 0.5669(3) 0.6394(3) 0.0243(8) Uani 1 1 d . . . . .
H27A H 0.5293 0.4991 0.6447 0.029 Uiso 1 1 calc R U . . .
H27B H 0.5124 0.6213 0.6055 0.029 Uiso 1 1 calc R U . . .
C28 C 0.5731(3) 0.5713(3) 0.7421(3) 0.0219(7) Uani 1 1 d . . . . .
H28A H 0.6300 0.5406 0.7745 0.026 Uiso 1 1 calc R U . . .
C29 C 0.5106(3) 0.6157(3) 0.7901(3) 0.0218(7) Uani 1 1 d . . . . .
H29A H 0.4539 0.6450 0.7566 0.026 Uiso 1 1 calc R U . . .
C30 C 0.5204(3) 0.6240(3) 0.8897(3) 0.0212(7) Uani 1 1 d . . . . .
C31 C 0.6057(3) 0.5963(3) 0.9422(3) 0.0227(7) Uani 1 1 d . . . . .
H31A H 0.6592 0.5691 0.9137 0.027 Uiso 1 1 calc R U . . .
C32 C 0.6131(3) 0.6079(3) 1.0346(3) 0.0261(8) Uani 1 1 d . . . . .
H32A H 0.6713 0.5896 1.0694 0.031 Uiso 1 1 calc R U . . .
C33 C 0.5339(3) 0.6466(3) 1.0754(3) 0.0270(8) Uani 1 1 d . . . . .
C34 C 0.4477(3) 0.6740(3) 1.0268(3) 0.0282(8) Uani 1 1 d . . . . .
H34A H 0.3940 0.6998 1.0564 0.034 Uiso 1 1 calc R U . . .
C35 C 0.4422(3) 0.6627(3) 0.9341(3) 0.0264(8) Uani 1 1 d . . . . .
H35A H 0.3838 0.6817 0.8996 0.032 Uiso 1 1 calc R U . . .
C36 C 0.8829(3) 0.4848(3) 0.7312(3) 0.0286(8) Uani 1 1 d . . . . .
H36A H 0.9430 0.4451 0.7278 0.034 Uiso 1 1 calc R U . . .
H36B H 0.8276 0.4348 0.7544 0.034 Uiso 1 1 calc R U . . .
C37 C 0.8943(3) 0.5397(3) 0.8054(3) 0.0258(8) Uani 1 1 d . . . . .
H37A H 0.9207 0.6081 0.7832 0.031 Uiso 1 1 calc R U . . .
C38 C 0.8687(3) 0.4961(3) 0.9009(3) 0.0249(8) Uani 1 1 d . . . . .
H38A H 0.8420 0.4280 0.9199 0.030 Uiso 1 1 calc R U . . .
C39 C 0.8772(3) 0.5413(3) 0.9811(3) 0.0228(7) Uani 1 1 d . . . . .
C40 C 0.9098(3) 0.6426(3) 0.9637(3) 0.0293(8) Uani 1 1 d . . . . .
H40A H 0.9298 0.6842 0.8978 0.035 Uiso 1 1 calc R U . . .
C41 C 0.9136(3) 0.6833(3) 1.0410(3) 0.0316(9) Uani 1 1 d . . . . .
H41A H 0.9366 0.7519 1.0294 0.038 Uiso 1 1 calc R U . . .
C42 C 0.8830(3) 0.6211(3) 1.1353(3) 0.0270(8) Uani 1 1 d . . . . .
C43 C 0.8526(3) 0.5205(3) 1.1567(3) 0.0286(8) Uani 1 1 d . . . . .
H43A H 0.8339 0.4793 1.2231 0.034 Uiso 1 1 calc R U . . .
C44 C 0.8497(3) 0.4807(3) 1.0793(3) 0.0272(8) Uani 1 1 d . . . . .
H44A H 0.8288 0.4111 1.0927 0.033 Uiso 1 1 calc R U . . .
C45 C 0.2722(3) 0.7031(4) 0.5755(4) 0.0422(11) Uani 1 1 d . . . . .
F1 F 0.3551(3) 0.7466(3) 0.5271(3) 0.0987(15) Uani 1 1 d . . . . .
F2 F 0.2946(2) 0.6065(2) 0.6235(2) 0.0545(7) Uani 1 1 d . . . . .
F3 F 0.2079(3) 0.7034(3) 0.5100(3) 0.0856(12) Uani 1 1 d . . . . .
O9 O 0.3036(3) 0.7650(4) 0.7249(4) 0.0971(18) Uani 1 1 d . . . . .
O10 O 0.2092(2) 0.8736(2) 0.5886(3) 0.0586(10) Uani 1 1 d . . . . .
O11 O 0.1401(3) 0.7158(2) 0.7061(2) 0.0486(8) Uani 1 1 d . . . . .
S1 S 0.22715(9) 0.77399(9) 0.65849(10) 0.0472(3) Uani 1 1 d . . . . .
C46 C 0.7242(3) 0.8019(3) 0.8086(3) 0.0232(7) Uani 1 1 d . . . . .
C47 C 0.7034(3) 0.8495(3) 0.8861(3) 0.0305(9) Uani 1 1 d . . . . .
H47A H 0.7167 0.9241 0.8586 0.046 Uiso 1 1 calc R U . . .
H47B H 0.7451 0.8189 0.9420 0.046 Uiso 1 1 calc R U . . .
H47C H 0.6344 0.8375 0.9097 0.046 Uiso 1 1 calc R U . . .
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'
Ag Ag -0.8971 1.1015 '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
N9 Ag1 N1 116.35(10) . . ?
N9 Ag1 N2 124.04(10) . . ?
N1 Ag1 N2 74.64(9) . . ?
N9 Ag1 N3 126.04(10) . . ?
N1 Ag1 N3 117.55(9) . . ?
N2 Ag1 N3 73.70(10) . . ?
N9 Ag1 N4 118.36(10) . . ?
N1 Ag1 N4 75.26(10) . . ?
N2 Ag1 N4 117.46(9) . . ?
N3 Ag1 N4 73.98(10) . . ?
C1 N1 C8 110.0(3) . . ?
C1 N1 C9 110.0(3) . . ?
C8 N1 C9 109.0(3) . . ?
C1 N1 Ag1 108.5(2) . . ?
C8 N1 Ag1 106.3(2) . . ?
C9 N1 Ag1 112.8(2) . . ?
C2 N2 C3 110.4(3) . . ?
C2 N2 C18 109.9(3) . . ?
C3 N2 C18 110.1(3) . . ?
C2 N2 Ag1 105.9(2) . . ?
C3 N2 Ag1 108.9(2) . . ?
C18 N2 Ag1 111.5(2) . . ?
C5 N3 C4 110.4(3) . . ?
C5 N3 C27 110.2(3) . . ?
C4 N3 C27 110.6(3) . . ?
C5 N3 Ag1 107.6(2) . . ?
C4 N3 Ag1 107.6(2) . . ?
C27 N3 Ag1 110.4(2) . . ?
C7 N4 C36 108.8(3) . . ?
C7 N4 C6 111.7(3) . . ?
C36 N4 C6 109.3(3) . . ?
C7 N4 Ag1 104.6(2) . . ?
C36 N4 Ag1 117.8(2) . . ?
C6 N4 Ag1 104.6(2) . . ?
O1 N5 O2 124.6(5) . . ?
O1 N5 C15 118.6(6) . . ?
O2 N5 C15 116.8(6) . . ?
O4 N6 O3 123.7(4) . . ?
O4 N6 C24 118.8(5) . . ?
O3 N6 C24 117.4(5) . . ?
O6 N7 O5 123.8(4) . . ?
O6 N7 C33 118.5(4) . . ?
O5 N7 C33 117.7(4) . . ?
O7 N8 O8 123.1(3) . . ?
O7 N8 C42 118.7(4) . . ?
O8 N8 C42 118.2(4) . . ?
C46 N9 Ag1 172.3(3) . . ?
N1 C1 C2 112.8(3) . . ?
N2 C2 C1 113.5(3) . . ?
N2 C3 C4 113.5(3) . . ?
N3 C4 C3 112.6(3) . . ?
N3 C5 C6 113.7(3) . . ?
N4 C6 C5 112.3(3) . . ?
N4 C7 C8 114.4(3) . . ?
N1 C8 C7 113.5(3) . . ?
N1 C9 C10 113.7(3) . . ?
C11 C10 C9 122.0(4) . . ?
C10 C11 C12 127.1(4) . . ?
C13 C12 C17 118.0(4) . . ?
C13 C12 C11 123.1(4) . . ?
C17 C12 C11 118.8(4) . . ?
C14 C13 C12 120.9(4) . . ?
C15 C14 C13 119.4(4) . . ?
C16 C15 C14 121.4(4) . . ?
C16 C15 N5 120.1(5) . . ?
C14 C15 N5 118.6(5) . . ?
C15 C16 C17 119.7(5) . . ?
C16 C17 C12 120.6(5) . . ?
N2 C18 C19 112.5(3) . . ?
C20 C19 C18 122.8(4) . . ?
C19 C20 C21 126.8(4) . . ?
C22 C21 C26 117.9(4) . . ?
C22 C21 C20 123.5(4) . . ?
C26 C21 C20 118.6(4) . . ?
C23 C22 C21 121.1(4) . . ?
C22 C23 C24 119.3(4) . . ?
C23 C24 C25 122.1(4) . . ?
C23 C24 N6 119.1(4) . . ?
C25 C24 N6 118.8(4) . . ?
C24 C25 C26 117.6(4) . . ?
C25 C26 C21 122.0(4) . . ?
N3 C27 C28 111.5(3) . . ?
C29 C28 C27 123.5(3) . . ?
C28 C29 C30 126.6(3) . . ?
C35 C30 C31 118.2(3) . . ?
C35 C30 C29 119.0(3) . . ?
C31 C30 C29 122.8(3) . . ?
C32 C31 C30 121.1(3) . . ?
C31 C32 C33 118.6(4) . . ?
C32 C33 C34 122.3(3) . . ?
C32 C33 N7 118.2(4) . . ?
C34 C33 N7 119.5(3) . . ?
C35 C34 C33 118.1(3) . . ?
C34 C35 C30 121.7(4) . . ?
N4 C36 C37 113.2(3) . . ?
C38 C37 C36 121.9(4) . . ?
C37 C38 C39 127.1(4) . . ?
C40 C39 C44 118.5(3) . . ?
C40 C39 C38 122.9(3) . . ?
C44 C39 C38 118.7(3) . . ?
C41 C40 C39 121.1(4) . . ?
C42 C41 C40 117.8(4) . . ?
C43 C42 C41 123.4(3) . . ?
C43 C42 N8 118.0(3) . . ?
C41 C42 N8 118.6(4) . . ?
C42 C43 C44 118.3(3) . . ?
C43 C44 C39 121.0(4) . . ?
F3 C45 F2 108.6(4) . . ?
F3 C45 F1 108.7(5) . . ?
F2 C45 F1 105.1(4) . . ?
F3 C45 S1 111.2(3) . . ?
F2 C45 S1 113.3(3) . . ?
F1 C45 S1 109.7(4) . . ?
O9 S1 O10 118.3(3) . . ?
O9 S1 O11 113.1(3) . . ?
O10 S1 O11 114.6(2) . . ?
O9 S1 C45 104.1(3) . . ?
O10 S1 C45 101.5(2) . . ?
O11 S1 C45 102.3(2) . . ?
N9 C46 C47 179.3(4) . . ?
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 N9 2.224(3) . ?
Ag1 N1 2.460(3) . ?
Ag1 N2 2.479(3) . ?
Ag1 N3 2.495(3) . ?
Ag1 N4 2.536(3) . ?
N1 C1 1.480(4) . ?
N1 C8 1.481(5) . ?
N1 C9 1.486(4) . ?
N2 C2 1.471(5) . ?
N2 C3 1.473(4) . ?
N2 C18 1.482(5) . ?
N3 C5 1.475(5) . ?
N3 C4 1.479(4) . ?
N3 C27 1.482(4) . ?
N4 C7 1.477(5) . ?
N4 C36 1.478(5) . ?
N4 C6 1.482(4) . ?
N5 O1 1.206(7) . ?
N5 O2 1.229(8) . ?
N5 C15 1.489(6) . ?
N6 O4 1.212(6) . ?
N6 O3 1.225(6) . ?
N6 C24 1.471(6) . ?
N7 O6 1.215(5) . ?
N7 O5 1.226(5) . ?
N7 C33 1.476(5) . ?
N8 O7 1.216(5) . ?
N8 O8 1.227(5) . ?
N8 C42 1.473(5) . ?
N9 C46 1.142(5) . ?
C1 C2 1.516(5) . ?
C3 C4 1.519(5) . ?
C5 C6 1.512(5) . ?
C7 C8 1.510(5) . ?
C9 C10 1.497(5) . ?
C10 C11 1.325(5) . ?
C11 C12 1.470(5) . ?
C12 C13 1.389(6) . ?
C12 C17 1.394(6) . ?
C13 C14 1.385(6) . ?
C14 C15 1.366(7) . ?
C15 C16 1.359(8) . ?
C16 C17 1.387(7) . ?
C18 C19 1.492(5) . ?
C19 C20 1.322(5) . ?
C20 C21 1.475(5) . ?
C21 C22 1.391(6) . ?
C21 C26 1.401(6) . ?
C22 C23 1.374(6) . ?
C23 C24 1.380(7) . ?
C24 C25 1.380(7) . ?
C25 C26 1.386(6) . ?
C27 C28 1.503(5) . ?
C28 C29 1.328(5) . ?
C29 C30 1.468(5) . ?
C30 C35 1.401(5) . ?
C30 C31 1.401(5) . ?
C31 C32 1.380(5) . ?
C32 C33 1.384(5) . ?
C33 C34 1.386(6) . ?
C34 C35 1.379(5) . ?
C36 C37 1.494(5) . ?
C37 C38 1.320(5) . ?
C38 C39 1.472(5) . ?
C39 C40 1.397(5) . ?
C39 C44 1.403(5) . ?
C40 C41 1.387(5) . ?
C41 C42 1.376(6) . ?
C42 C43 1.370(6) . ?
C43 C44 1.377(5) . ?
C45 F3 1.313(6) . ?
C45 F2 1.319(5) . ?
C45 F1 1.329(5) . ?
C45 S1 1.834(5) . ?
O9 S1 1.423(4) . ?
O10 S1 1.431(3) . ?
O11 S1 1.442(4) . ?
C46 C47 1.465(5) . ?
