#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:52:15 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301804 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/44/2214470.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2214470
loop_
_publ_author_name
'Massa, Werner'
'Dehghanpour, Saeed'
'Tashakori, Gilda'
'Aoki, Katsuyuki'
_publ_section_title
;
 Bis[2-(cycloheptyliminomethyl)pyridine-κ²N,N']silver(I)
 tetraphenylborate
;
_journal_coeditor_code           ZL2033
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1872
_journal_page_last               m1872
_journal_paper_doi               10.1107/S1600536807027079
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ag (C26 H36 N4)2] C24 H20 B'
_chemical_formula_moiety         'C26 H36 Ag N4 +, C24 H20 B -'
_chemical_formula_sum            'C50 H56 Ag B N4'
_chemical_formula_weight         831.67
_chemical_name_systematic
;
Bis[2-(cycloheptyliminomethyl)pyridine-k²N,N']silver(I) tetraphenylborate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.462(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2093(3)
_cell_length_b                   15.2132(2)
_cell_length_c                   21.6851(6)
_cell_measurement_reflns_used    49514
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.82
_cell_measurement_theta_min      1.60
_cell_volume                     4200.03(17)
_computing_cell_refinement       XAREA
_computing_data_collection       'XAREA (Stoe & Cie, 2006)'
_computing_data_reduction        XAREA
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.7
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32871
_diffrn_reflns_theta_full        29.42
_diffrn_reflns_theta_max         29.42
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.8855
_exptl_absorpt_correction_T_min  0.7812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.577
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         11472
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0419P)²+1.6408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0790
_reflns_number_gt                10372
_reflns_number_total             11472
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2033.cif
_cod_data_source_block           I
_cod_original_cell_volume        4200.03(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214470
_cod_database_fobs_code          2214470
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.71523(11) 0.77457(9) 0.04699(7) 0.0190(2) Uani d . 1 . .
C C1 0.65428(9) 0.77615(8) 0.10404(6) 0.0193(2) Uani d . 1 . .
C C2 0.61436(10) 0.70078(8) 0.12635(6) 0.0212(2) Uani d . 1 . .
H H2 0.6256 0.6453 0.1091 0.025 Uiso calc R 1 . .
C C3 0.55857(10) 0.70357(9) 0.17289(6) 0.0226(2) Uani d . 1 . .
H H3 0.5332 0.6506 0.1867 0.027 Uiso calc R 1 . .
C C4 0.54016(10) 0.78309(9) 0.19895(6) 0.0224(2) Uani d . 1 . .
H H4 0.5020 0.7854 0.2304 0.027 Uiso calc R 1 . .
C C5 0.57857(9) 0.85956(9) 0.17828(6) 0.0213(2) Uani d . 1 . .
H H5 0.5667 0.9147 0.1956 0.026 Uiso calc R 1 . .
C C6 0.63446(9) 0.85551(8) 0.13219(6) 0.0205(2) Uani d . 1 . .
H H6 0.6604 0.9087 0.1192 0.025 Uiso calc R 1 . .
C C7 0.82698(10) 0.83014(8) 0.06767(6) 0.0201(2) Uani d . 1 . .
C C8 0.87241(10) 0.86601(9) 0.12822(6) 0.0222(2) Uani d . 1 . .
H H8 0.8364 0.8597 0.1605 0.027 Uiso calc R 1 . .
C C9 0.96835(10) 0.91059(9) 0.14326(7) 0.0259(3) Uani d . 1 . .
H H9 0.9958 0.9342 0.1849 0.031 Uiso calc R 1 . .
C C10 1.02359(10) 0.92053(9) 0.09771(7) 0.0284(3) Uani d . 1 . .
H H10 1.0886 0.9511 0.1076 0.034 Uiso calc R 1 . .
C C11 0.98216(11) 0.88498(10) 0.03731(7) 0.0280(3) Uani d . 1 . .
H H11 1.0193 0.8906 0.0056 0.034 Uiso calc R 1 . .
C C12 0.88647(10) 0.84116(9) 0.02314(7) 0.0241(2) Uani d . 1 . .
H H12 0.8599 0.8175 -0.0186 0.029 Uiso calc R 1 . .
C C13 0.74120(10) 0.67239(8) 0.03106(6) 0.0202(2) Uani d . 1 . .
C C14 0.84116(10) 0.63461(9) 0.05230(6) 0.0224(2) Uani d . 1 . .
H H14 0.8974 0.6698 0.0762 0.027 Uiso calc R 1 . .
C C15 0.86144(11) 0.54728(9) 0.03978(7) 0.0272(3) Uani d . 1 . .
H H15 0.9303 0.5241 0.0556 0.033 Uiso calc R 1 . .
C C16 0.78187(12) 0.49443(9) 0.00444(7) 0.0284(3) Uani d . 1 . .
H H16 0.7955 0.4351 -0.0044 0.034 Uiso calc R 1 . .
C C17 0.68159(12) 0.52949(9) -0.01789(7) 0.0276(3) Uani d . 1 . .
H H17 0.6260 0.4941 -0.0423 0.033 Uiso calc R 1 . .
C C18 0.66253(10) 0.61634(9) -0.00446(7) 0.0245(2) Uani d . 1 . .
H H18 0.5933 0.6388 -0.0200 0.029 Uiso calc R 1 . .
C C19 0.63786(10) 0.81801(8) -0.01880(6) 0.0201(2) Uani d . 1 . .
C C20 0.65518(11) 0.80003(9) -0.07887(6) 0.0236(2) Uani d . 1 . .
H H20 0.7107 0.7612 -0.0806 0.028 Uiso calc R 1 . .
C C21 0.59516(11) 0.83618(9) -0.13563(6) 0.0264(3) Uani d . 1 . .
H H21 0.6111 0.8232 -0.1749 0.032 Uiso calc R 1 . .
C C22 0.51163(11) 0.89140(9) -0.13496(7) 0.0268(3) Uani d . 1 . .
H H22 0.4695 0.9160 -0.1736 0.032 Uiso calc R 1 . .
C C23 0.49090(10) 0.90999(9) -0.07703(7) 0.0268(3) Uani d . 1 . .
H H23 0.4338 0.9473 -0.0759 0.032 Uiso calc R 1 . .
C C24 0.55340(10) 0.87427(9) -0.02035(6) 0.0231(2) Uani d . 1 . .
H H24 0.5380 0.8887 0.0188 0.028 Uiso calc R 1 . .
Ag Ag1 0.85288(4) 0.19026(4) 0.14911(2) 0.02404(7) Uani d P 0.873(2) A 1
Ag Ag1A 0.8437(2) 0.2153(3) 0.15095(15) 0.0248(5) Uani d P 0.127(2) A 2
N N1 1.01864(9) 0.26352(8) 0.14765(5) 0.0261(2) Uani d . 1 . .
N N2 0.96308(9) 0.17026(8) 0.24404(5) 0.0224(2) Uani d . 1 . .
N N3 0.76931(8) 0.13463(7) 0.05138(5) 0.0215(2) Uani d . 1 . .
N N4 0.72043(9) 0.29027(8) 0.10113(6) 0.0240(2) Uani d . 1 . .
C C25 1.04846(11) 0.31078(10) 0.10380(7) 0.0276(3) Uani d . 1 A .
H H25 0.9986 0.3211 0.0639 0.033 Uiso calc R 1 . .
C C26 1.14861(11) 0.34568(9) 0.11333(7) 0.0254(3) Uani d . 1 . .
H H26 1.1664 0.3797 0.0810 0.031 Uiso calc R 1 A .
C C27 1.22166(10) 0.32969(9) 0.17092(7) 0.0243(2) Uani d . 1 A .
H H27 1.2911 0.3520 0.1787 0.029 Uiso calc R 1 . .
C C28 1.19238(10) 0.28065(9) 0.21724(6) 0.0225(2) Uani d . 1 . .
H H28 1.2412 0.2686 0.2572 0.027 Uiso calc R 1 A .
C C29 1.08999(10) 0.24949(9) 0.20387(6) 0.0220(2) Uani d . 1 A .
C C30 1.05590(10) 0.20018(8) 0.25325(6) 0.0223(2) Uani d . 1 A .
H H30 1.1050 0.1903 0.2935 0.027 Uiso calc R 1 . .
C C31 0.93615(10) 0.12872(9) 0.29904(6) 0.0224(2) Uani d . 1 A .
H H31 1.0028 0.1082 0.3296 0.027 Uiso calc R 1 . .
C C32 0.86636(10) 0.04840(9) 0.27667(7) 0.0261(3) Uani d . 1 . .
H H32A 0.8799 0.0055 0.3123 0.031 Uiso calc R 1 A .
H H32B 0.8883 0.0206 0.2410 0.031 Uiso calc R 1 . .
C C33 0.74781(11) 0.06488(10) 0.25437(7) 0.0282(3) Uani d . 1 A .
H H33A 0.7351 0.1215 0.2310 0.034 Uiso calc R 1 . .
H H33B 0.7148 0.0179 0.2241 0.034 Uiso calc R 1 . .
C C34 0.69492(11) 0.06756(10) 0.30913(7) 0.0283(3) Uani d . 1 . .
H H34A 0.6180 0.0632 0.2905 0.034 Uiso calc R 1 A .
H H34B 0.7173 0.0149 0.3362 0.034 Uiso calc R 1 . .
C C35 0.71723(11) 0.14850(10) 0.35198(7) 0.0277(3) Uani d . 1 A .
H H35A 0.6832 0.1405 0.3871 0.033 Uiso calc R 1 . .
H H35B 0.6840 0.2000 0.3266 0.033 Uiso calc R 1 . .
C C36 0.83336(11) 0.16900(10) 0.38129(7) 0.0274(3) Uani d . 1 . .
H H36A 0.8690 0.1154 0.4024 0.033 Uiso calc R 1 A .
H H36B 0.8396 0.2148 0.4146 0.033 Uiso calc R 1 . .
C C37 0.88903(11) 0.20085(9) 0.33188(7) 0.0254(3) Uani d . 1 A .
H H37A 0.8381 0.2347 0.2986 0.031 Uiso calc R 1 . .
H H37B 0.9460 0.2416 0.3533 0.031 Uiso calc R 1 . .
C C38 0.78747(10) 0.05777(9) 0.02625(6) 0.0241(2) Uani d . 1 A .
H H38 0.8369 0.0185 0.0522 0.029 Uiso calc R 1 . .
C C39 0.73743(11) 0.03279(9) -0.03600(7) 0.0258(3) Uani d . 1 . .
H H39 0.7516 -0.0227 -0.0520 0.031 Uiso calc R 1 A .
C C40 0.66676(11) 0.08999(9) -0.07412(6) 0.0257(3) Uani d . 1 A .
H H40 0.6321 0.0749 -0.1171 0.031 Uiso calc R 1 . .
C C41 0.64692(10) 0.16987(9) -0.04885(6) 0.0235(2) Uani d . 1 . .
H H41 0.5986 0.2104 -0.0742 0.028 Uiso calc R 1 A .
C C42 0.69887(10) 0.18943(8) 0.01403(6) 0.0206(2) Uani d . 1 A .
C C43 0.67639(10) 0.27201(9) 0.04304(6) 0.0231(2) Uani d . 1 A .
H H43 0.6279 0.3125 0.0178 0.028 Uiso calc R 1 . .
C C44 0.69530(11) 0.37288(9) 0.12804(7) 0.0270(3) Uani d D 1 A .
H H44A 0.6708 0.4165 0.0927 0.032 Uiso calc PR 0.873(2) A 1
H H44B 0.6503 0.3977 0.0872 0.032 Uiso calc PR 0.127(2) A 2
C C45 0.60658(11) 0.35548(9) 0.15949(7) 0.0278(3) Uani d . 1 . .
H H54A 0.5455 0.3316 0.1268 0.033 Uiso calc PR 0.873(2) A 1
H H54B 0.6300 0.3100 0.1929 0.033 Uiso calc PR 0.873(2) A 1
H H54C 0.5455 0.3316 0.1268 0.033 Uiso calc PR 0.127(2) A 2
H H54D 0.6300 0.3100 0.1929 0.033 Uiso calc PR 0.127(2) A 2
C C46 0.57134(13) 0.43643(10) 0.18983(8) 0.0349(3) Uani d . 1 A .
H H46A 0.5014 0.4247 0.1967 0.042 Uiso calc R 1 . .
H H46B 0.5639 0.4864 0.1597 0.042 Uiso calc R 1 . .
C C47 0.64702(17) 0.46260(11) 0.25355(8) 0.0444(4) Uani d D 1 . .
H H47A 0.6729 0.4082 0.2777 0.053 Uiso calc PR 0.873(2) A 1
H H47B 0.6071 0.4960 0.2785 0.053 Uiso calc PR 0.873(2) A 1
H H47C 0.6133 0.5117 0.2706 0.053 Uiso d PR 0.127(2) A 2
H H47D 0.6499 0.4124 0.2830 0.053 Uiso d PR 0.127(2) A 2
C C48 0.74320(17) 0.51826(15) 0.24986(9) 0.0389(4) Uani d PD 0.873(2) A 1
H H48A 0.7222 0.5809 0.2480 0.047 Uiso calc PR 0.873(2) A 1
H H48B 0.7985 0.5098 0.2904 0.047 Uiso calc PR 0.873(2) A 1
C C49 0.79177(14) 0.50138(11) 0.19561(10) 0.0345(4) Uani d PD 0.873(2) A 1
H H49A 0.8639 0.5258 0.2079 0.041 Uiso calc PR 0.873(2) A 1
H H49B 0.7514 0.5352 0.1581 0.041 Uiso calc PR 0.873(2) A 1
C C50 0.79858(12) 0.40667(10) 0.17443(8) 0.0262(3) Uani d PD 0.873(2) A 1
H H50A 0.8167 0.3684 0.2127 0.031 Uiso calc PR 0.873(2) A 1
H H50B 0.8560 0.4019 0.1531 0.031 Uiso calc PR 0.873(2) A 1
C C50A 0.7656(8) 0.4468(6) 0.1444(5) 0.0262(3) Uani d PD 0.127(2) A 2
H H50C 0.7273 0.5025 0.1308 0.031 Uiso calc PR 0.127(2) A 2
H H50D 0.8231 0.4419 0.1232 0.031 Uiso calc PR 0.127(2) A 2
C C49A 0.8086(9) 0.4445(8) 0.2158(5) 0.0345(4) Uani d PD 0.127(2) A 2
H H49C 0.8170 0.3817 0.2281 0.041 Uiso calc PR 0.127(2) A 2
H H49D 0.8802 0.4697 0.2254 0.041 Uiso calc PR 0.127(2) A 2
C C48A 0.7548(8) 0.4876(10) 0.2607(7) 0.0389(4) Uani d PD 0.127(2) A 2
H H48C 0.7954 0.4743 0.3050 0.047 Uiso calc PR 0.127(2) A 2
H H48D 0.7573 0.5520 0.2549 0.047 Uiso calc PR 0.127(2) 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'
B B 0.0013 0.0007 '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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C1 B1 C13 110.00(10) ?
C1 B1 C19 109.19(10) ?
C13 B1 C19 108.13(10) ?
C1 B1 C7 111.61(10) ?
C13 B1 C7 108.54(10) ?
C19 B1 C7 109.31(10) ?
C2 C1 C6 114.91(11) ?
C2 C1 B1 123.51(11) ?
C6 C1 B1 121.52(11) ?
C3 C2 C1 122.90(12) ?
C3 C2 H2 118.6 ?
C1 C2 H2 118.6 ?
C4 C3 C2 120.28(12) ?
C4 C3 H3 119.9 ?
C2 C3 H3 119.9 ?
C3 C4 C5 118.75(12) ?
C3 C4 H4 120.6 ?
C5 C4 H4 120.6 ?
C4 C5 C6 120.20(12) ?
C4 C5 H5 119.9 ?
C6 C5 H5 119.9 ?
C5 C6 C1 122.96(12) ?
C5 C6 H6 118.5 ?
C1 C6 H6 118.5 ?
C8 C7 C12 114.75(11) ?
C8 C7 B1 125.52(11) ?
C12 C7 B1 119.69(11) ?
C9 C8 C7 122.90(12) ?
C9 C8 H8 118.5 ?
C7 C8 H8 118.5 ?
C10 C9 C8 120.30(13) ?
C10 C9 H9 119.9 ?
C8 C9 H9 119.9 ?
C9 C10 C11 118.74(12) ?
C9 C10 H10 120.6 ?
C11 C10 H10 120.6 ?
C10 C11 C12 120.17(13) ?
C10 C11 H11 119.9 ?
C12 C11 H11 119.9 ?
C11 C12 C7 123.14(13) ?
C11 C12 H12 118.4 ?
C7 C12 H12 118.4 ?
C14 C13 C18 115.21(12) ?
C14 C13 B1 123.28(11) ?
C18 C13 B1 121.50(11) ?
C15 C14 C13 122.65(12) ?
C15 C14 H14 118.7 ?
C13 C14 H14 118.7 ?
C16 C15 C14 120.31(13) ?
C16 C15 H15 119.8 ?
C14 C15 H15 119.8 ?
C15 C16 C17 118.90(13) ?
C15 C16 H16 120.5 ?
C17 C16 H16 120.5 ?
C16 C17 C18 120.05(13) ?
C16 C17 H17 120.0 ?
C18 C17 H17 120.0 ?
C17 C18 C13 122.88(13) ?
C17 C18 H18 118.6 ?
C13 C18 H18 118.6 ?
C24 C19 C20 114.93(12) ?
C24 C19 B1 124.76(11) ?
C20 C19 B1 120.31(11) ?
C21 C20 C19 123.25(12) ?
C21 C20 H20 118.4 ?
C19 C20 H20 118.4 ?
C20 C21 C22 119.85(13) ?
C20 C21 H21 120.1 ?
C22 C21 H21 120.1 ?
C23 C22 C21 118.86(12) ?
C23 C22 H22 120.6 ?
C21 C22 H22 120.6 ?
C22 C23 C24 120.40(12) ?
C22 C23 H23 119.8 ?
C24 C23 H23 119.8 ?
C23 C24 C19 122.70(12) ?
C23 C24 H24 118.7 ?
C19 C24 H24 118.7 ?
N2 Ag1 N3 148.72(5) y
N2 Ag1 N4 137.23(5) y
N3 Ag1 N4 73.05(4) y
N2 Ag1 N1 72.93(4) y
N3 Ag1 N1 111.61(4) y
N4 Ag1 N1 105.16(4) y
N4 Ag1A N2 152.8(2) y
N4 Ag1A N1 116.27(16) y
N2 Ag1A N1 71.57(9) y
N4 Ag1A N3 74.82(10) y
N2 Ag1A N3 129.94(19) y
N1 Ag1A N3 106.54(14) y
C25 N1 C29 117.62(12) ?
C25 N1 Ag1A 130.14(12) ?
C29 N1 Ag1A 111.44(11) ?
C25 N1 Ag1 133.29(10) ?
C29 N1 Ag1 109.08(8) ?
Ag1A N1 Ag1 9.44(9) ?
C30 N2 C31 117.15(11) ?
C30 N2 Ag1 117.79(9) ?
C31 N2 Ag1 124.98(8) ?
C30 N2 Ag1A 115.85(12) ?
C31 N2 Ag1A 125.32(11) ?
Ag1 N2 Ag1A 9.92(9) ?
C38 N3 C42 117.76(11) ?
C38 N3 Ag1 127.51(9) ?
C42 N3 Ag1 114.56(9) ?
C38 N3 Ag1A 136.31(13) ?
C42 N3 Ag1A 105.70(12) ?
Ag1 N3 Ag1A 8.87(9) ?
C43 N4 C44 119.47(12) ?
C43 N4 Ag1A 119.45(14) ?
C44 N4 Ag1A 120.19(14) ?
C43 N4 Ag1 112.89(9) ?
C44 N4 Ag1 127.14(9) ?
Ag1A N4 Ag1 7.17(11) ?
N1 C25 C26 123.44(13) ?
N1 C25 H25 118.3 ?
C26 C25 H25 118.3 ?
C27 C26 C25 118.38(12) ?
C27 C26 H26 120.8 ?
C25 C26 H26 120.8 ?
C26 C27 C28 119.16(12) ?
C26 C27 H27 120.4 ?
C28 C27 H27 120.4 ?
C27 C28 C29 118.46(12) ?
C27 C28 H28 120.8 ?
C29 C28 H28 120.8 ?
N1 C29 C28 122.91(12) ?
N1 C29 C30 117.64(11) ?
C28 C29 C30 119.44(12) ?
N2 C30 C29 122.45(12) ?
N2 C30 H30 118.8 ?
C29 C30 H30 118.8 ?
N2 C31 C37 106.57(11) ?
N2 C31 C32 109.93(11) ?
C37 C31 C32 115.82(11) ?
N2 C31 H31 108.1 ?
C37 C31 H31 108.1 ?
C32 C31 H31 108.1 ?
C31 C32 C33 116.64(11) ?
C31 C32 H32A 108.1 ?
C33 C32 H32A 108.1 ?
C31 C32 H32B 108.1 ?
C33 C32 H32B 108.1 ?
H32A C32 H32B 107.3 ?
C34 C33 C32 113.54(12) ?
C34 C33 H33A 108.9 ?
C32 C33 H33A 108.9 ?
C34 C33 H33B 108.9 ?
C32 C33 H33B 108.9 ?
H33A C33 H33B 107.7 ?
C35 C34 C33 116.15(11) ?
C35 C34 H34A 108.2 ?
C33 C34 H34A 108.2 ?
C35 C34 H34B 108.2 ?
C33 C34 H34B 108.2 ?
H34A C34 H34B 107.4 ?
C34 C35 C36 115.36(12) ?
C34 C35 H35A 108.4 ?
C36 C35 H35A 108.4 ?
C34 C35 H35B 108.4 ?
C36 C35 H35B 108.4 ?
H35A C35 H35B 107.5 ?
C35 C36 C37 112.94(12) ?
C35 C36 H36A 109.0 ?
C37 C36 H36A 109.0 ?
C35 C36 H36B 109.0 ?
C37 C36 H36B 109.0 ?
H36A C36 H36B 107.8 ?
C31 C37 C36 115.48(11) ?
C31 C37 H37A 108.4 ?
C36 C37 H37A 108.4 ?
C31 C37 H37B 108.4 ?
C36 C37 H37B 108.4 ?
H37A C37 H37B 107.5 ?
N3 C38 C39 122.99(12) ?
N3 C38 H38 118.5 ?
C39 C38 H38 118.5 ?
C40 C39 C38 118.75(12) ?
C40 C39 H39 120.6 ?
C38 C39 H39 120.6 ?
C39 C40 C41 119.04(12) ?
C39 C40 H40 120.5 ?
C41 C40 H40 120.5 ?
C42 C41 C40 118.75(12) ?
C42 C41 H41 120.6 ?
C40 C41 H41 120.6 ?
N3 C42 C41 122.71(12) ?
N3 C42 C43 117.21(11) ?
C41 C42 C43 120.07(12) ?
N4 C43 C42 121.34(12) ?
N4 C43 H43 119.3 ?
C42 C43 H43 119.3 ?
C50A C44 N4 124.7(4) ?
C50A C44 C45 123.1(4) ?
N4 C44 C45 108.20(11) ?
C50A C44 C50 35.3(4) ?
N4 C44 C50 106.86(12) ?
C45 C44 C50 114.51(12) ?
C50A C44 H44A 74.2 ?
N4 C44 H44A 109.1 ?
C45 C44 H44A 109.1 ?
C50 C44 H44A 109.1 ?
C50A C44 H44B 96.6 ?
N4 C44 H44B 96.6 ?
C45 C44 H44B 96.6 ?
C50 C44 H44B 131.4 ?
H44A C44 H44B 22.5 ?
C46 C45 C44 114.26(12) ?
C46 C45 H54A 108.7 ?
C44 C45 H54A 108.7 ?
C46 C45 H54B 108.7 ?
C44 C45 H54B 108.7 ?
H54A C45 H54B 107.6 ?
C46 C45 H54C 108.7 ?
C44 C45 H54C 108.7 ?
H54A C45 H54C 0.0 ?
H54B C45 H54C 107.6 ?
C46 C45 H54D 108.7 ?
C44 C45 H54D 108.7 ?
H54A C45 H54D 107.6 ?
H54B C45 H54D 0.0 ?
H54C C45 H54D 107.6 ?
C45 C46 C47 113.53(14) ?
C45 C46 H46A 108.9 ?
C47 C46 H46A 108.9 ?
C45 C46 H46B 108.9 ?
C47 C46 H46B 108.9 ?
H46A C46 H46B 107.7 ?
C48A C47 C46 123.7(6) ?
C48A C47 C48 19.9(6) ?
C46 C47 C48 116.40(14) ?
C48A C47 H47A 88.4 ?
C46 C47 H47A 108.2 ?
C48 C47 H47A 108.2 ?
C48A C47 H47B 117.5 ?
C46 C47 H47B 108.2 ?
C48 C47 H47B 108.2 ?
H47A C47 H47B 107.3 ?
C48A C47 H47C 106.9 ?
C46 C47 H47C 106.5 ?
C48 C47 H47C 93.6 ?
H47A C47 H47C 124.0 ?
H47B C47 H47C 18.5 ?
C48A C47 H47D 105.5 ?
C46 C47 H47D 106.7 ?
C48 C47 H47D 124.4 ?
H47A C47 H47D 20.8 ?
H47B C47 H47D 88.7 ?
H47C C47 H47D 106.5 ?
C49 C48 C47 118.32(16) ?
C49 C48 H48A 107.7 ?
C47 C48 H48A 107.7 ?
C49 C48 H48B 107.7 ?
C47 C48 H48B 107.7 ?
H48A C48 H48B 107.1 ?
C48 C49 C50 117.99(16) ?
C48 C49 H49A 107.8 ?
C50 C49 H49A 107.8 ?
C48 C49 H49B 107.8 ?
C50 C49 H49B 107.8 ?
H49A C49 H49B 107.1 ?
C49 C50 C44 113.38(13) ?
C49 C50 H50A 108.9 ?
C44 C50 H50A 108.9 ?
C49 C50 H50B 108.9 ?
C44 C50 H50B 108.9 ?
H50A C50 H50B 107.7 ?
C44 C50A C49A 106.1(7) ?
C44 C50A H50C 110.5 ?
C49A C50A H50C 110.5 ?
C44 C50A H50D 110.5 ?
C49A C50A H50D 110.5 ?
H50C C50A H50D 108.7 ?
C48A C49A C50A 123.0(10) ?
C48A C49A H49C 106.6 ?
C50A C49A H49C 106.6 ?
C48A C49A H49D 106.6 ?
C50A C49A H49D 106.6 ?
H49C C49A H49D 106.6 ?
C47 C48A C49A 116.1(9) ?
C47 C48A H48C 108.3 ?
C49A C48A H48C 108.3 ?
C47 C48A H48D 108.3 ?
C49A C48A H48D 108.3 ?
H48C C48A H48D 107.4 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
B1 C1 1.6463(18) ?
B1 C13 1.6483(18) ?
B1 C19 1.6550(19) ?
B1 C7 1.6558(19) ?
C1 C2 1.4009(17) ?
C1 C6 1.4086(17) ?
C2 C3 1.4002(18) ?
C2 H2 0.9500 ?
C3 C4 1.3839(19) ?
C3 H3 0.9500 ?
C4 C5 1.3902(18) ?
C4 H4 0.9500 ?
C5 C6 1.3934(17) ?
C5 H5 0.9500 ?
C6 H6 0.9500 ?
C7 C8 1.4006(18) ?
C7 C12 1.4081(17) ?
C8 C9 1.3972(18) ?
C8 H8 0.9500 ?
C9 C10 1.384(2) ?
C9 H9 0.9500 ?
C10 C11 1.388(2) ?
C10 H10 0.9500 ?
C11 C12 1.3891(18) ?
C11 H11 0.9500 ?
C12 H12 0.9500 ?
C13 C14 1.4006(17) ?
C13 C18 1.4049(18) ?
C14 C15 1.3961(18) ?
C14 H14 0.9500 ?
C15 C16 1.382(2) ?
C15 H15 0.9500 ?
C16 C17 1.390(2) ?
C16 H16 0.9500 ?
C17 C18 1.3904(19) ?
C17 H17 0.9500 ?
C18 H18 0.9500 ?
C19 C24 1.3995(17) ?
C19 C20 1.4082(18) ?
C20 C21 1.3876(19) ?
C20 H20 0.9500 ?
C21 C22 1.390(2) ?
C21 H21 0.9500 ?
C22 C23 1.384(2) ?
C22 H22 0.9500 ?
C23 C24 1.3951(18) ?
C23 H23 0.9500 ?
C24 H24 0.9500 ?
Ag1 N2 2.2025(12) y
Ag1 N3 2.2757(12) y
Ag1 N4 2.3426(13) y
Ag1 N1 2.4646(12) y
Ag1A N4 2.045(4) y
Ag1A N2 2.310(3) y
Ag1A N1 2.444(3) y
Ag1A N3 2.449(4) y
N1 C25 1.3327(18) ?
N1 C29 1.3444(17) ?
N2 C30 1.2728(17) ?
N2 C31 1.4746(16) ?
N3 C38 1.3386(17) ?
N3 C42 1.3472(16) ?
N4 C43 1.2695(17) ?
N4 C44 1.4606(17) ?
C25 C26 1.389(2) ?
C25 H25 0.9500 ?
C26 C27 1.381(2) ?
C26 H26 0.9500 ?
C27 C28 1.3866(18) ?
C27 H27 0.9500 ?
C28 C29 1.3890(17) ?
C28 H28 0.9500 ?
C29 C30 1.4728(17) ?
C30 H30 0.9500 ?
C31 C37 1.5281(19) ?
C31 C32 1.5296(18) ?
C31 H31 1.0000 ?
C32 C33 1.5314(19) ?
C32 H32A 0.9900 ?
C32 H32B 0.9900 ?
C33 C34 1.5305(19) ?
C33 H33A 0.9900 ?
C33 H33B 0.9900 ?
C34 C35 1.523(2) ?
C34 H34A 0.9900 ?
C34 H34B 0.9900 ?
C35 C36 1.528(2) ?
C35 H35A 0.9900 ?
C35 H35B 0.9900 ?
C36 C37 1.5309(19) ?
C36 H36A 0.9900 ?
C36 H36B 0.9900 ?
C37 H37A 0.9900 ?
C37 H37B 0.9900 ?
C38 C39 1.3885(19) ?
C38 H38 0.9500 ?
C39 C40 1.3786(19) ?
C39 H39 0.9500 ?
C40 C41 1.3866(19) ?
C40 H40 0.9500 ?
C41 C42 1.3854(18) ?
C41 H41 0.9500 ?
C42 C43 1.4705(18) ?
C43 H43 0.9500 ?
C44 C50A 1.441(7) ?
C44 C45 1.5279(18) ?
C44 C50 1.551(2) ?
C44 H44A 1.0000 ?
C44 H44B 1.0000 ?
C45 C46 1.526(2) ?
C45 H54A 0.9900 ?
C45 H54B 0.9900 ?
C45 H54C 0.9900 ?
C45 H54D 0.9900 ?
C46 C47 1.527(3) ?
C46 H46A 0.9900 ?
C46 H46B 0.9900 ?
C47 C48A 1.441(9) ?
C47 C48 1.547(3) ?
C47 H47A 0.9900 ?
C47 H47B 0.9900 ?
C47 H47C 0.9899 ?
C47 H47D 0.9899 ?
C48 C49 1.505(3) ?
C48 H48A 0.9900 ?
C48 H48B 0.9900 ?
C49 C50 1.522(2) ?
C49 H49A 0.9900 ?
C49 H49B 0.9900 ?
C50 H50A 0.9900 ?
C50 H50B 0.9900 ?
C50A C49A 1.501(9) ?
C50A H50C 0.9900 ?
C50A H50D 0.9900 ?
C49A C48A 1.500(9) ?
C49A H49C 0.9900 ?
C49A H49D 0.9900 ?
C48A H48C 0.9900 ?
C48A H48D 0.9900 ?
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
C13 B1 C1 C2 -10.75(16)
C19 B1 C1 C2 107.76(13)
C7 B1 C1 C2 -131.28(12)
C13 B1 C1 C6 172.15(11)
C19 B1 C1 C6 -69.35(14)
C7 B1 C1 C6 51.61(15)
C6 C1 C2 C3 0.23(18)
B1 C1 C2 C3 -177.05(12)
C1 C2 C3 C4 0.3(2)
C2 C3 C4 C5 -0.37(19)
C3 C4 C5 C6 0.00(19)
C4 C5 C6 C1 0.52(19)
C2 C1 C6 C5 -0.61(18)
B1 C1 C6 C5 176.73(11)
C1 B1 C7 C8 7.04(17)
C13 B1 C7 C8 -114.34(13)
C19 B1 C7 C8 127.93(13)
C1 B1 C7 C12 -175.64(11)
C13 B1 C7 C12 62.98(14)
C19 B1 C7 C12 -54.75(14)
C12 C7 C8 C9 1.03(18)
B1 C7 C8 C9 178.47(12)
C7 C8 C9 C10 -0.5(2)
C8 C9 C10 C11 -0.4(2)
C9 C10 C11 C12 0.6(2)
C10 C11 C12 C7 0.0(2)
C8 C7 C12 C11 -0.77(19)
B1 C7 C12 C11 -178.37(12)
C1 B1 C13 C14 -103.12(13)
C19 B1 C13 C14 137.73(12)
C7 B1 C13 C14 19.25(16)
C1 B1 C13 C18 75.83(14)
C19 B1 C13 C18 -43.33(15)
C7 B1 C13 C18 -161.80(11)
C18 C13 C14 C15 -0.65(19)
B1 C13 C14 C15 178.36(12)
C13 C14 C15 C16 0.9(2)
C14 C15 C16 C17 -0.5(2)
C15 C16 C17 C18 -0.1(2)
C16 C17 C18 C13 0.4(2)
C14 C13 C18 C17 0.00(19)
B1 C13 C18 C17 -179.03(12)
C1 B1 C19 C24 20.96(16)
C13 B1 C19 C24 140.62(12)
C7 B1 C19 C24 -101.40(14)
C1 B1 C19 C20 -159.69(11)
C13 B1 C19 C20 -40.03(15)
C7 B1 C19 C20 77.95(14)
C24 C19 C20 C21 1.25(19)
B1 C19 C20 C21 -178.16(12)
C19 C20 C21 C22 -1.7(2)
C20 C21 C22 C23 0.8(2)
C21 C22 C23 C24 0.4(2)
C22 C23 C24 C19 -0.8(2)
C20 C19 C24 C23 -0.01(19)
B1 C19 C24 C23 179.37(12)
N4 Ag1A N1 C25 -25.6(3)
N2 Ag1A N1 C25 -177.30(14)
N3 Ag1A N1 C25 55.3(2)
N4 Ag1A N1 C29 143.70(16)
N2 Ag1A N1 C29 -8.02(15)
N3 Ag1A N1 C29 -135.39(13)
N4 Ag1A N1 Ag1 -139.0(6)
N2 Ag1A N1 Ag1 69.3(5)
N3 Ag1A N1 Ag1 -58.1(5)
N2 Ag1 N1 C25 -177.82(15)
N3 Ag1 N1 C25 35.04(15)
N4 Ag1 N1 C25 -42.39(14)
N2 Ag1 N1 C29 2.80(9)
N3 Ag1 N1 C29 -144.33(9)
N4 Ag1 N1 C29 138.23(9)
N2 Ag1 N1 Ag1A -103.3(5)
N3 Ag1 N1 Ag1A 109.6(5)
N4 Ag1 N1 Ag1A 32.1(5)
N3 Ag1 N2 C30 101.11(13)
N4 Ag1 N2 C30 -96.63(11)
N1 Ag1 N2 C30 -2.57(10)
N3 Ag1 N2 C31 -82.18(13)
N4 Ag1 N2 C31 80.08(12)
N1 Ag1 N2 C31 174.14(11)
N3 Ag1 N2 Ag1A -177.6(6)
N4 Ag1 N2 Ag1A -15.4(5)
N1 Ag1 N2 Ag1A 78.7(5)
N4 Ag1A N2 C30 -103.1(4)
N1 Ag1A N2 C30 8.72(15)
N3 Ag1A N2 C30 105.17(19)
N4 Ag1A N2 C31 61.6(4)
N1 Ag1A N2 C31 173.49(11)
N3 Ag1A N2 C31 -90.1(2)
N4 Ag1A N2 Ag1 153.2(8)
N1 Ag1A N2 Ag1 -95.0(5)
N3 Ag1A N2 Ag1 1.5(4)
N2 Ag1 N3 C38 -9.59(16)
N4 Ag1 N3 C38 -177.09(11)
N1 Ag1 N3 C38 82.93(11)
N2 Ag1 N3 C42 175.25(9)
N4 Ag1 N3 C42 7.75(9)
N1 Ag1 N3 C42 -92.23(9)
N2 Ag1 N3 Ag1A 177.5(6)
N4 Ag1 N3 Ag1A 10.0(5)
N1 Ag1 N3 Ag1A -90.0(6)
N4 Ag1A N3 C38 -176.78(13)
N2 Ag1A N3 C38 -9.8(3)
N1 Ag1A N3 C38 69.8(2)
N4 Ag1A N3 C42 9.25(12)
N2 Ag1A N3 C42 176.26(16)
N1 Ag1A N3 C42 -104.20(15)
N4 Ag1A N3 Ag1 -168.6(6)
N2 Ag1A N3 Ag1 -1.6(4)
N1 Ag1A N3 Ag1 77.9(5)
N2 Ag1A N4 C43 -168.7(3)
N1 Ag1A N4 C43 90.4(2)
N3 Ag1A N4 C43 -10.82(14)
N2 Ag1A N4 C44 22.2(4)
N1 Ag1A N4 C44 -78.70(19)
N3 Ag1A N4 C44 -179.94(10)
N2 Ag1A N4 Ag1 -144.2(11)
N1 Ag1A N4 Ag1 115.0(9)
N3 Ag1A N4 Ag1 13.7(8)
N2 Ag1 N4 C43 -178.67(9)
N3 Ag1 N4 C43 -8.19(9)
N1 Ag1 N4 C43 100.25(10)
N2 Ag1 N4 C44 9.61(14)
N3 Ag1 N4 C44 -179.92(11)
N1 Ag1 N4 C44 -71.48(11)
N2 Ag1 N4 Ag1A 24.4(8)
N3 Ag1 N4 Ag1A -165.1(8)
N1 Ag1 N4 Ag1A -56.6(8)
C29 N1 C25 C26 0.1(2)
Ag1A N1 C25 C26 168.83(17)
Ag1 N1 C25 C26 -179.24(10)
N1 C25 C26 C27 0.9(2)
C25 C26 C27 C28 -0.8(2)
C26 C27 C28 C29 -0.1(2)
C25 N1 C29 C28 -1.1(2)
Ag1A N1 C29 C28 -171.90(15)
Ag1 N1 C29 C28 178.35(11)
C25 N1 C29 C30 177.69(12)
Ag1A N1 C29 C30 6.92(18)
Ag1 N1 C29 C30 -2.82(14)
C27 C28 C29 N1 1.2(2)
C27 C28 C29 C30 -177.64(12)
C31 N2 C30 C29 -174.87(12)
Ag1 N2 C30 C29 2.10(17)
Ag1A N2 C30 C29 -8.8(2)
N1 C29 C30 N2 0.8(2)
C28 C29 C30 N2 179.70(13)
C30 N2 C31 C37 92.35(14)
Ag1 N2 C31 C37 -84.38(12)
Ag1A N2 C31 C37 -72.25(18)
C30 N2 C31 C32 -141.41(12)
Ag1 N2 C31 C32 41.87(14)
Ag1A N2 C31 C32 54.00(19)
N2 C31 C32 C33 -87.85(14)
C37 C31 C32 C33 32.98(17)
C31 C32 C33 C34 -84.03(15)
C32 C33 C34 C35 72.20(16)
C33 C34 C35 C36 -54.07(18)
C34 C35 C36 C37 69.82(16)
N2 C31 C37 C36 167.12(11)
C32 C31 C37 C36 44.50(17)
C35 C36 C37 C31 -88.65(15)
C42 N3 C38 C39 0.16(19)
Ag1 N3 C38 C39 -174.86(10)
Ag1A N3 C38 C39 -173.28(14)
N3 C38 C39 C40 0.9(2)
C38 C39 C40 C41 -0.9(2)
C39 C40 C41 C42 -0.08(19)
C38 N3 C42 C41 -1.19(18)
Ag1 N3 C42 C41 174.47(10)
Ag1A N3 C42 C41 174.10(13)
C38 N3 C42 C43 177.52(11)
Ag1 N3 C42 C43 -6.81(14)
Ag1A N3 C42 C43 -7.18(15)
C40 C41 C42 N3 1.2(2)
C40 C41 C42 C43 -177.52(12)
C44 N4 C43 C42 -179.68(11)
Ag1A N4 C43 C42 11.1(2)
Ag1 N4 C43 C42 7.90(16)
N3 C42 C43 N4 -0.98(18)
C41 C42 C43 N4 177.77(12)
C43 N4 C44 C50A -108.7(5)
Ag1A N4 C44 C50A 60.4(5)
Ag1 N4 C44 C50A 62.5(5)
C43 N4 C44 C45 93.33(15)
Ag1A N4 C44 C45 -97.55(16)
Ag1 N4 C44 C45 -95.43(13)
C43 N4 C44 C50 -142.90(13)
Ag1A N4 C44 C50 26.22(17)
Ag1 N4 C44 C50 28.34(15)
C50A C44 C45 C46 21.7(5)
N4 C44 C45 C46 -179.86(13)
C50 C44 C45 C46 61.11(17)
C44 C45 C46 C47 -76.13(17)
C45 C46 C47 C48A 61.1(8)
C45 C46 C47 C48 82.50(18)
C48A C47 C48 C49 82.3(16)
C46 C47 C48 C49 -34.4(2)
C47 C48 C49 C50 -38.3(3)
C48 C49 C50 C44 82.40(19)
C50A C44 C50 C49 40.5(7)
N4 C44 C50 C49 167.58(13)
C45 C44 C50 C49 -72.63(17)
N4 C44 C50A C49A -102.4(7)
C45 C44 C50A C49A 52.4(9)
C50 C44 C50A C49A -34.0(5)
C44 C50A C49A C48A -87.5(12)
C46 C47 C48A C49A -31.6(15)
C48 C47 C48A C49A -106(2)
C50A C49A C48A C47 54.7(17)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168309234
