#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:06:45 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230047 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/56/7045619.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_7045619
loop_
_publ_author_name
'Zhang, Le'
'Han, Ying-Feng'
_publ_section_title
;
 A macrocyclic silver polycarbene complex based on 1,2,4-triazole units:
 synthesis and postsynthetic modification.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4267
_journal_page_last               4272
_journal_paper_doi               10.1039/c8dt00169c
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C68 H64 Ag2 B2 Cl8 F8 N12 O8'
_chemical_formula_weight         1850.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1yzfs4
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-13 deposited with the CCDC.
2018-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                94.863(2)
_cell_angle_beta                 93.285(2)
_cell_angle_gamma                106.354(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0041(14)
_cell_length_b                   10.5386(16)
_cell_length_c                   20.971(3)
_cell_measurement_reflns_used    9031
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.34
_cell_volume                     1895.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0332
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32149
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.956
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.968
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0364
_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)+(0.0461P)²+5.2166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5914
_reflns_number_total             6594
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00169c2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7045619.cif.'
_cod_database_code               7045619
_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   0.894
_shelx_estimated_absorpt_t_max   0.902
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
Ag1 Ag 0.56088(3) 0.70182(2) 0.30840(2) 0.01543(9) Uani 1 1 d . .
O1 O 1.3197(3) 1.0971(3) -0.04046(12) 0.0283(6) Uani 1 1 d . .
O2 O 1.2897(4) 0.8818(3) -0.02995(14) 0.0370(7) Uani 1 1 d . .
O3 O 0.1394(4) 0.5845(3) 1.09433(14) 0.0352(7) Uani 1 1 d . .
O4 O 0.0427(3) 0.3616(3) 1.08240(13) 0.0298(6) Uani 1 1 d . .
N1 N 0.8372(3) 0.9673(3) 0.31013(13) 0.0150(6) Uani 1 1 d . .
N2 N 0.9159(3) 1.0825(3) 0.34920(14) 0.0191(6) Uani 1 1 d . .
N3 N 0.7243(3) 0.9546(3) 0.39599(13) 0.0155(6) Uani 1 1 d . .
N4 N 0.6983(3) 0.5483(3) 0.66728(13) 0.0158(6) Uani 1 1 d . .
N5 N 0.7590(3) 0.6862(3) 0.75596(14) 0.0216(6) Uani 1 1 d . .
N6 N 0.6412(3) 0.5727(3) 0.76306(13) 0.0166(6) Uani 1 1 d . .
C1 C 1.4135(5) 1.0874(4) -0.09366(19) 0.0305(9) Uani 1 1 d . .
H1A H 1.3476 1.0396 -0.1307 0.046 Uiso 1 1 calc R U
H1B H 1.4873 1.0411 -0.0822 0.046 Uiso 1 1 calc R U
H1C H 1.4677 1.1750 -0.1033 0.046 Uiso 1 1 calc R U
C2 C 1.2651(4) 0.9855(3) -0.01268(16) 0.0210(7) Uani 1 1 d . .
C3 C 1.1743(4) 1.0080(3) 0.04158(16) 0.0200(7) Uani 1 1 d . .
H3 H 1.1626 1.0920 0.0518 0.024 Uiso 1 1 calc R U
C4 C 1.1089(4) 0.9095(3) 0.07605(16) 0.0208(7) Uani 1 1 d . .
H4 H 1.1181 0.8256 0.0632 0.025 Uiso 1 1 calc R U
C5 C 1.0233(4) 0.9227(3) 0.13291(16) 0.0181(7) Uani 1 1 d . .
C6 C 1.0006(4) 1.0434(3) 0.15644(16) 0.0194(7) Uani 1 1 d . .
H6 H 1.0308 1.1165 0.1332 0.023 Uiso 1 1 calc R U
C7 C 0.9346(4) 1.0564(3) 0.21322(16) 0.0182(7) Uani 1 1 d . .
H7 H 0.9193 1.1371 0.2280 0.022 Uiso 1 1 calc R U
C8 C 0.8909(4) 0.9475(3) 0.24842(16) 0.0152(7) Uani 1 1 d . .
C9 C 0.9061(4) 0.8248(3) 0.22524(16) 0.0186(7) Uani 1 1 d . .
H9 H 0.8727 0.7516 0.2482 0.022 Uiso 1 1 calc R U
C10 C 0.9713(4) 0.8123(3) 0.16780(17) 0.0205(7) Uani 1 1 d . .
H10 H 0.9809 0.7301 0.1520 0.025 Uiso 1 1 calc R U
C11 C 0.8424(4) 1.0693(3) 0.40086(16) 0.0179(7) Uani 1 1 d . .
H11 H 0.8676 1.1312 0.4370 0.022 Uiso 1 1 calc R U
C12 C 0.7200(4) 0.8865(3) 0.33733(16) 0.0150(7) Uani 1 1 d . .
C13 C 0.6131(4) 0.9146(3) 0.44406(16) 0.0184(7) Uani 1 1 d . .
H13A H 0.5091 0.8858 0.4226 0.022 Uiso 1 1 calc R U
H13B H 0.6199 0.9915 0.4741 0.022 Uiso 1 1 calc R U
C14 C 0.6375(4) 0.8042(3) 0.48131(15) 0.0162(7) Uani 1 1 d . .
C15 C 0.7676(4) 0.7606(3) 0.47880(16) 0.0185(7) Uani 1 1 d . .
H15 H 0.8431 0.7967 0.4518 0.022 Uiso 1 1 calc R U
C16 C 0.7872(4) 0.6624(3) 0.51653(16) 0.0187(7) Uani 1 1 d . .
H16 H 0.8756 0.6336 0.5144 0.022 Uiso 1 1 calc R U
C17 C 0.6756(4) 0.6076(3) 0.55710(16) 0.0166(7) Uani 1 1 d . .
C18 C 0.5432(4) 0.6510(3) 0.55910(17) 0.0202(7) Uani 1 1 d . .
H18 H 0.4674 0.6145 0.5860 0.024 Uiso 1 1 calc R U
C19 C 0.5231(4) 0.7481(3) 0.52146(17) 0.0206(7) Uani 1 1 d . .
H19 H 0.4338 0.7757 0.5229 0.025 Uiso 1 1 calc R U
C20 C 0.6961(4) 0.5028(3) 0.59856(16) 0.0186(7) Uani 1 1 d . .
H20A H 0.6117 0.4218 0.5874 0.022 Uiso 1 1 calc R U
H20B H 0.7927 0.4829 0.5907 0.022 Uiso 1 1 calc R U
C21 C 0.7896(4) 0.6674(3) 0.69716(17) 0.0202(7) Uani 1 1 d . .
H21 H 0.8647 0.7276 0.6775 0.024 Uiso 1 1 calc R U
C22 C 0.6003(4) 0.4859(3) 0.70936(16) 0.0154(7) Uani 1 1 d . .
C23 C 0.5638(4) 0.5659(3) 0.82116(16) 0.0174(7) Uani 1 1 d . .
C24 C 0.5585(4) 0.6841(3) 0.85462(18) 0.0239(8) Uani 1 1 d . .
H24 H 0.6102 0.7654 0.8410 0.029 Uiso 1 1 calc R U
C25 C 0.4761(4) 0.6798(3) 0.90809(18) 0.0241(8) Uani 1 1 d . .
H25 H 0.4728 0.7588 0.9305 0.029 Uiso 1 1 calc R U
C26 C 0.3970(4) 0.5580(3) 0.92929(16) 0.0195(7) Uani 1 1 d . .
C27 C 0.4077(4) 0.4409(3) 0.89557(16) 0.0207(7) Uani 1 1 d . .
H27 H 0.3572 0.3593 0.9092 0.025 Uiso 1 1 calc R U
C28 C 0.4918(4) 0.4442(3) 0.84249(16) 0.0205(7) Uani 1 1 d . .
H28 H 0.5002 0.3657 0.8212 0.025 Uiso 1 1 calc R U
C29 C 0.3048(4) 0.5600(4) 0.98482(17) 0.0224(8) Uani 1 1 d . .
H29 H 0.3080 0.6434 1.0043 0.027 Uiso 1 1 calc R U
C30 C 0.2178(4) 0.4566(4) 1.01022(17) 0.0229(8) Uani 1 1 d . .
H30 H 0.2104 0.3707 0.9927 0.028 Uiso 1 1 calc R U
C31 C 0.1327(4) 0.4776(4) 1.06625(17) 0.0243(8) Uani 1 1 d . .
C32 C -0.0493(5) 0.3727(4) 1.13559(19) 0.0315(9) Uani 1 1 d . .
H32A H -0.1007 0.4397 1.1295 0.047 Uiso 1 1 calc R U
H32B H 0.0170 0.3970 1.1748 0.047 Uiso 1 1 calc R U
H32C H -0.1254 0.2889 1.1378 0.047 Uiso 1 1 calc R U
Cl1 Cl 0.52459(15) 1.12644(13) 0.28594(8) 0.0585(4) Uani 1 1 d . .
Cl2 Cl 0.36203(14) 0.86641(13) 0.21642(5) 0.0437(3) Uani 1 1 d . .
C33 C 0.3474(5) 0.9998(5) 0.2701(2) 0.0389(10) Uani 1 1 d . .
H33A H 0.2692 1.0368 0.2521 0.047 Uiso 1 1 calc R U
H33B H 0.3136 0.9665 0.3102 0.047 Uiso 1 1 calc R U
Cl3 Cl 0.77663(14) 0.44851(12) 0.26913(5) 0.0438(3) Uani 1 1 d . .
Cl4 Cl 0.86548(12) 0.40335(10) 0.39977(6) 0.0384(3) Uani 1 1 d . .
C34 C 0.8703(6) 0.5214(4) 0.3445(2) 0.0384(10) Uani 1 1 d . .
H34A H 0.8208 0.5862 0.3616 0.046 Uiso 1 1 calc R U
H34B H 0.9776 0.5682 0.3393 0.046 Uiso 1 1 calc R U
F1 F 0.2642(3) 0.9450(2) 0.41863(13) 0.0405(6) Uani 1 1 d . .
F2 F 0.2378(3) 0.7456(2) 0.36248(10) 0.0284(5) Uani 1 1 d . .
F3 F 0.1384(3) 0.7537(2) 0.45967(10) 0.0349(5) Uani 1 1 d . .
F4 F 0.0273(2) 0.8216(2) 0.37334(10) 0.0272(5) Uani 1 1 d . .
B1 B 0.1657(5) 0.8169(4) 0.40375(19) 0.0198(8) 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'
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'
Cl Cl 0.1484 0.1585 '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'
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_3
C12 Ag1 C22 173.40(12) 2_666
C2 O1 C1 115.8(3) .
C31 O4 C32 115.2(3) .
C12 N1 N2 113.9(3) .
C12 N1 C8 128.5(3) .
N2 N1 C8 117.6(3) .
C11 N2 N1 102.4(3) .
C11 N3 C12 108.9(3) .
C11 N3 C13 125.7(3) .
C12 N3 C13 125.4(3) .
C22 N4 C21 108.9(3) .
C22 N4 C20 125.9(3) .
C21 N4 C20 124.9(3) .
C21 N5 N6 103.1(3) .
C22 N6 N5 113.7(3) .
C22 N6 C23 127.0(3) .
N5 N6 C23 118.8(3) .
O1 C1 H1A 109.5 .
O1 C1 H1B 109.5 .
H1A C1 H1B 109.5 .
O1 C1 H1C 109.5 .
H1A C1 H1C 109.5 .
H1B C1 H1C 109.5 .
O2 C2 O1 123.5(3) .
O2 C2 C3 125.5(3) .
O1 C2 C3 111.0(3) .
C4 C3 C2 121.0(3) .
C4 C3 H3 119.5 .
C2 C3 H3 119.5 .
C3 C4 C5 125.3(3) .
C3 C4 H4 117.3 .
C5 C4 H4 117.3 .
C6 C5 C10 118.2(3) .
C6 C5 C4 122.5(3) .
C10 C5 C4 119.1(3) .
C7 C6 C5 121.4(3) .
C7 C6 H6 119.3 .
C5 C6 H6 119.3 .
C6 C7 C8 119.3(3) .
C6 C7 H7 120.3 .
C8 C7 H7 120.3 .
C9 C8 C7 120.8(3) .
C9 C8 N1 121.1(3) .
C7 C8 N1 118.1(3) .
C10 C9 C8 119.4(3) .
C10 C9 H9 120.3 .
C8 C9 H9 120.3 .
C9 C10 C5 120.8(3) .
C9 C10 H10 119.6 .
C5 C10 H10 119.6 .
N2 C11 N3 112.2(3) .
N2 C11 H11 123.9 .
N3 C11 H11 123.9 .
N1 C12 N3 102.6(3) .
N1 C12 Ag1 134.5(2) .
N3 C12 Ag1 123.0(2) .
N3 C13 C14 114.4(3) .
N3 C13 H13A 108.7 .
C14 C13 H13A 108.7 .
N3 C13 H13B 108.7 .
C14 C13 H13B 108.7 .
H13A C13 H13B 107.6 .
C15 C14 C19 119.4(3) .
C15 C14 C13 123.1(3) .
C19 C14 C13 117.5(3) .
C14 C15 C16 120.6(3) .
C14 C15 H15 119.7 .
C16 C15 H15 119.7 .
C17 C16 C15 120.4(3) .
C17 C16 H16 119.8 .
C15 C16 H16 119.8 .
C16 C17 C18 118.9(3) .
C16 C17 C20 120.9(3) .
C18 C17 C20 120.2(3) .
C19 C18 C17 120.8(3) .
C19 C18 H18 119.6 .
C17 C18 H18 119.6 .
C18 C19 C14 119.8(3) .
C18 C19 H19 120.1 .
C14 C19 H19 120.1 .
N4 C20 C17 110.8(3) .
N4 C20 H20A 109.5 .
C17 C20 H20A 109.5 .
N4 C20 H20B 109.5 .
C17 C20 H20B 109.5 .
H20A C20 H20B 108.1 .
N5 C21 N4 111.8(3) .
N5 C21 H21 124.1 .
N4 C21 H21 124.1 .
N6 C22 N4 102.4(3) .
N6 C22 Ag1 131.4(2) 2_666
N4 C22 Ag1 126.1(2) 2_666
C28 C23 C24 120.7(3) .
C28 C23 N6 120.9(3) .
C24 C23 N6 118.4(3) .
C25 C24 C23 119.5(3) .
C25 C24 H24 120.3 .
C23 C24 H24 120.3 .
C24 C25 C26 121.1(3) .
C24 C25 H25 119.5 .
C26 C25 H25 119.5 .
C27 C26 C25 118.1(3) .
C27 C26 C29 123.5(3) .
C25 C26 C29 118.4(3) .
C28 C27 C26 121.3(3) .
C28 C27 H27 119.4 .
C26 C27 H27 119.4 .
C27 C28 C23 119.3(3) .
C27 C28 H28 120.4 .
C23 C28 H28 120.4 .
C30 C29 C26 127.4(3) .
C30 C29 H29 116.3 .
C26 C29 H29 116.3 .
C29 C30 C31 119.9(3) .
C29 C30 H30 120.0 .
C31 C30 H30 120.0 .
O3 C31 O4 123.3(3) .
O3 C31 C30 125.4(4) .
O4 C31 C30 111.3(3) .
O4 C32 H32A 109.5 .
O4 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
O4 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
Cl1 C33 Cl2 112.5(2) .
Cl1 C33 H33A 109.1 .
Cl2 C33 H33A 109.1 .
Cl1 C33 H33B 109.1 .
Cl2 C33 H33B 109.1 .
H33A C33 H33B 107.8 .
Cl3 C34 Cl4 112.5(2) .
Cl3 C34 H34A 109.1 .
Cl4 C34 H34A 109.1 .
Cl3 C34 H34B 109.1 .
Cl4 C34 H34B 109.1 .
H34A C34 H34B 107.8 .
F4 B1 F1 109.8(3) .
F4 B1 F3 110.3(3) .
F1 B1 F3 110.0(3) .
F4 B1 F2 109.4(3) .
F1 B1 F2 108.5(3) .
F3 B1 F2 108.9(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C12 2.083(3) .
Ag1 C22 2.087(3) 2_666
O1 C2 1.337(4) .
O1 C1 1.451(4) .
O2 C2 1.205(5) .
O3 C31 1.210(5) .
O4 C31 1.346(5) .
O4 C32 1.443(5) .
N1 C12 1.345(4) .
N1 N2 1.388(4) .
N1 C8 1.427(4) .
N2 C11 1.299(5) .
N3 C11 1.358(4) .
N3 C12 1.364(4) .
N3 C13 1.465(4) .
N4 C22 1.360(4) .
N4 C21 1.368(4) .
N4 C20 1.477(4) .
N5 C21 1.290(5) .
N5 N6 1.383(4) .
N6 C22 1.352(4) .
N6 C23 1.435(4) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.480(5) .
C3 C4 1.334(5) .
C3 H3 0.9300 .
C4 C5 1.474(5) .
C4 H4 0.9300 .
C5 C6 1.399(5) .
C5 C10 1.409(5) .
C6 C7 1.374(5) .
C6 H6 0.9300 .
C7 C8 1.393(5) .
C7 H7 0.9300 .
C8 C9 1.388(5) .
C9 C10 1.382(5) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 H11 0.9300 .
C13 C14 1.513(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.375(5) .
C14 C19 1.400(5) .
C15 C16 1.398(5) .
C15 H15 0.9300 .
C16 C17 1.386(5) .
C16 H16 0.9300 .
C17 C18 1.394(5) .
C17 C20 1.506(5) .
C18 C19 1.388(5) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 H21 0.9300 .
C22 Ag1 2.087(3) 2_666
C23 C28 1.388(5) .
C23 C24 1.391(5) .
C24 C25 1.376(5) .
C24 H24 0.9300 .
C25 C26 1.404(5) .
C25 H25 0.9300 .
C26 C27 1.400(5) .
C26 C29 1.470(5) .
C27 C28 1.379(5) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.323(5) .
C29 H29 0.9300 .
C30 C31 1.474(5) .
C30 H30 0.9300 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
Cl1 C33 1.761(5) .
Cl2 C33 1.764(5) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
Cl3 C34 1.753(4) .
Cl4 C34 1.765(4) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
F1 B1 1.389(5) .
F2 B1 1.402(4) .
F3 B1 1.398(5) .
F4 B1 1.382(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11 F3 0.93 2.40 3.302(4) 162.4 2_676
C13 H13A F1 0.97 2.45 3.265(4) 141.1 .
C13 H13B F1 0.97 2.38 3.114(4) 131.8 2_676
C20 H20B Cl4 0.97 2.96 3.787(4) 143.9 2_766
C21 H21 N2 0.93 2.51 3.423(4) 166.4 2_776
C33 H33B F1 0.97 2.36 3.305(5) 164.7 .
C33 H33B F2 0.97 2.59 3.393(5) 140.2 .
C34 H34B F2 0.97 2.54 3.461(5) 157.8 1_655
C11 H11 F3 0.93 2.40 3.302(4) 162.4 2_676
C13 H13A F1 0.97 2.45 3.265(4) 141.1 .
C13 H13B F1 0.97 2.38 3.114(4) 131.8 2_676
C20 H20B Cl4 0.97 2.96 3.787(4) 143.9 2_766
C21 H21 N2 0.93 2.51 3.423(4) 166.4 2_776
C33 H33B F1 0.97 2.36 3.305(5) 164.7 .
C33 H33B F2 0.97 2.59 3.393(5) 140.2 .
C34 H34B F2 0.97 2.54 3.461(5) 157.8 1_655
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_4
C12 N1 N2 C11 -0.3(4) .
C8 N1 N2 C11 -178.7(3) .
C21 N5 N6 C22 -0.1(4) .
C21 N5 N6 C23 -172.5(3) .
C1 O1 C2 O2 -0.5(5) .
C1 O1 C2 C3 178.8(3) .
O2 C2 C3 C4 -0.8(6) .
O1 C2 C3 C4 179.9(3) .
C2 C3 C4 C5 176.6(3) .
C3 C4 C5 C6 0.6(6) .
C3 C4 C5 C10 -174.8(4) .
C10 C5 C6 C7 2.3(5) .
C4 C5 C6 C7 -173.2(3) .
C5 C6 C7 C8 0.7(5) .
C6 C7 C8 C9 -3.3(5) .
C6 C7 C8 N1 173.8(3) .
C12 N1 C8 C9 -42.6(5) .
N2 N1 C8 C9 135.6(3) .
C12 N1 C8 C7 140.3(3) .
N2 N1 C8 C7 -41.5(4) .
C7 C8 C9 C10 2.7(5) .
N1 C8 C9 C10 -174.3(3) .
C8 C9 C10 C5 0.5(5) .
C6 C5 C10 C9 -2.9(5) .
C4 C5 C10 C9 172.8(3) .
N1 N2 C11 N3 -0.2(4) .
C12 N3 C11 N2 0.6(4) .
C13 N3 C11 N2 -175.7(3) .
N2 N1 C12 N3 0.6(4) .
C8 N1 C12 N3 178.8(3) .
N2 N1 C12 Ag1 -178.6(2) .
C8 N1 C12 Ag1 -0.3(5) .
C11 N3 C12 N1 -0.7(3) .
C13 N3 C12 N1 175.6(3) .
C11 N3 C12 Ag1 178.6(2) .
C13 N3 C12 Ag1 -5.1(4) .
C11 N3 C13 C14 -106.9(4) .
C12 N3 C13 C14 77.4(4) .
N3 C13 C14 C15 10.8(5) .
N3 C13 C14 C19 -171.2(3) .
C19 C14 C15 C16 -0.9(5) .
C13 C14 C15 C16 177.1(3) .
C14 C15 C16 C17 0.0(5) .
C15 C16 C17 C18 0.7(5) .
C15 C16 C17 C20 -179.3(3) .
C16 C17 C18 C19 -0.4(5) .
C20 C17 C18 C19 179.6(3) .
C17 C18 C19 C14 -0.6(5) .
C15 C14 C19 C18 1.2(5) .
C13 C14 C19 C18 -176.9(3) .
C22 N4 C20 C17 122.3(3) .
C21 N4 C20 C17 -50.7(4) .
C16 C17 C20 N4 119.6(3) .
C18 C17 C20 N4 -60.3(4) .
N6 N5 C21 N4 -0.4(4) .
C22 N4 C21 N5 0.7(4) .
C20 N4 C21 N5 174.7(3) .
N5 N6 C22 N4 0.5(4) .
C23 N6 C22 N4 172.2(3) .
N5 N6 C22 Ag1 177.5(2) 2_666
C23 N6 C22 Ag1 -10.8(5) 2_666
C21 N4 C22 N6 -0.7(4) .
C20 N4 C22 N6 -174.6(3) .
C21 N4 C22 Ag1 -177.9(2) 2_666
C20 N4 C22 Ag1 8.2(5) 2_666
C22 N6 C23 C28 33.8(5) .
N5 N6 C23 C28 -154.8(3) .
C22 N6 C23 C24 -144.2(4) .
N5 N6 C23 C24 27.1(5) .
C28 C23 C24 C25 -2.4(6) .
N6 C23 C24 C25 175.7(3) .
C23 C24 C25 C26 -0.2(6) .
C24 C25 C26 C27 1.8(6) .
C24 C25 C26 C29 -177.0(3) .
C25 C26 C27 C28 -0.8(5) .
C29 C26 C27 C28 177.9(3) .
C26 C27 C28 C23 -1.7(5) .
C24 C23 C28 C27 3.3(5) .
N6 C23 C28 C27 -174.7(3) .
C27 C26 C29 C30 -1.6(6) .
C25 C26 C29 C30 177.2(4) .
C26 C29 C30 C31 -179.9(3) .
C32 O4 C31 O3 1.1(5) .
C32 O4 C31 C30 -178.0(3) .
C29 C30 C31 O3 -3.3(6) .
C29 C30 C31 O4 175.7(3) .
