#------------------------------------------------------------------------------
#$Date: 2025-03-21 01:39:27 +0200 (Fri, 21 Mar 2025) $
#$Revision: 298545 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/01/7250141.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_7250141
loop_
_publ_author_name
'Schöbinger, Matthias'
'Huber, Martin'
'Stöger, Berthold'
'Hametner, Christian'
'Weinberger, Peter'
_publ_section_title
;
 Structural Tuning of Tetrazole-BODIPY Ag(I) Coordination Compounds via
 Co-Ligand Addition and Counterion Variation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00197H
_journal_year                    2025
_chemical_formula_moiety         'C68 H80 Ag2 B4 F8 N28, 2(B F4)'
_chemical_formula_sum            'C68 H80 Ag2 B6 F16 N28'
_chemical_formula_weight         1874.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-02-05
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-12-11 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.810(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7076(3)
_cell_length_b                   15.1774(7)
_cell_length_c                   24.6897(8)
_cell_measurement_reflns_used    14925
_cell_measurement_temperature    100
_cell_measurement_theta_max      69.47
_cell_measurement_theta_min      14.10
_cell_volume                     3927.5(2)
_computing_cell_refinement
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_data_reduction
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.3, Darmstadt 2023
;
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
 2053 frames, detector distance = 50 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32631
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        69.500
_diffrn_reflns_theta_max         69.636
_diffrn_reflns_theta_min         3.439
_diffrn_source                   Axo_Cu
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.870
_exptl_absorpt_correction_T_max  0.2308
_exptl_absorpt_correction_T_min  0.1605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.14
_exptl_crystal_size_rad          0.100
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.835
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.00032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         7125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0339
_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)+(0.0613P)²+2.8548P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6578
_reflns_number_total             7125
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00197h2.cif
_cod_data_source_block           1
_cod_database_code               7250141
_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.
;
_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. Uiso/Uaniso restraints and constraints
Uanis(F6) = Uanis(F6')
Uanis(F7) = Uanis(F7')
Uanis(F8) = Uanis(F8')
3. Others
 Sof(F6')=Sof(F7')=Sof(F8')=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C29(H29A,H29B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C15(H15), C19(H19), C22(H22), C30(H30)
4.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '50.0 mm'
_stoe_detector_pixelsize_x       '0.075 mm'
_stoe_detector_pixelsize_y       '0.075 mm'
_stoe_detector_size_x            '8.0 cm'
_stoe_detector_size_y            '7.7 cm'
_stoe_evaluation_integration_a   15.4
_stoe_evaluation_integration_b   0.4
_stoe_evaluation_integration_ems 0.037
_stoe_evaluation_lana_bis_l_even_max 4
_stoe_evaluation_lana_bis_l_odd_max 1
_stoe_evaluation_lana_bos_l_even_max 4
_stoe_evaluation_lana_bos_l_odd_max 1
_stoe_evaluation_lana_completeness 96.2
_stoe_evaluation_lana_dxs_max_order -
_stoe_evaluation_lana_dys_max_order -
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 139.3
_stoe_evaluation_lana_max_2theta_desired 139.3
_stoe_evaluation_lana_mean_redundancy 4.5
_stoe_evaluation_lana_number_refls_after_or 33372
_stoe_evaluation_lana_number_refls_outliers 1081
_stoe_evaluation_lana_number_refls_total 34453
_stoe_evaluation_lana_number_refls_unique 7407
_stoe_evaluation_lana_number_refls_written 33372
_stoe_evaluation_lana_or_c1      0.100
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      2.0
_stoe_evaluation_lana_point_group 2/m
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta          12.5   27.5   42.5   57.5   72.5   87.5  102.5  117.5  132.5
#----------------------------------------------------------------------------
<Resolution>    5.72   3.12   2.08   1.59   1.30   1.11   0.99   0.91   0.85
N(total)         217    665   1363   2761   7411   7614   5655   5991   2776
<Redundancy>     3.5    2.9    2.8    3.5    7.0    5.9    4.2    4.3    2.8
Complet. [%%]    98.3   99.1   98.7   99.3  100.0   99.6   95.6   97.5   84.6
<I/sigma>      239.3  180.1   87.8   53.7   35.2   27.1   21.6   18.9   18.3
R(int)         0.060  0.057  0.054  0.036  0.040  0.041  0.042  0.052  0.069
#----------------------------------------------------------------------------
;
_stoe_measurement_max_exposure_per_frame '1.0 s'
_stoe_measurement_mean_exposure_per_frame '1.0 s'
_stoe_measurement_min_exposure_per_frame '1.0 s'
_stoe_measurement_total_exposure_time '34 min'
_stoe_measurement_total_frame_number 2053
_stoe_measurement_total_run_number 25
_stoe_measurement_tube_power     '50.0 W'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.62950(2) 0.46026(2) 0.48516(2) 0.02519(9) Uani 1 1 d . . . . .
F1 F 0.80855(13) 0.66382(9) 0.13225(6) 0.0256(3) Uani 1 1 d . . . . .
F2 F 0.66064(14) 0.77228(10) 0.10982(6) 0.0281(3) Uani 1 1 d . . . . .
F3 F 0.73410(13) 0.61390(9) 0.85833(6) 0.0237(3) Uani 1 1 d . . . . .
F4 F 0.88138(12) 0.72305(9) 0.87923(5) 0.0206(3) Uani 1 1 d . . . . .
N1 N 0.78487(17) 0.76940(12) 0.20279(7) 0.0164(4) Uani 1 1 d . . . . .
N2 N 0.61966(18) 0.65573(12) 0.17029(7) 0.0177(4) Uani 1 1 d . . . . .
N3 N 0.65196(18) 0.65451(12) 0.35815(7) 0.0171(4) Uani 1 1 d . . . . .
N4 N 0.75993(19) 0.60857(14) 0.35897(9) 0.0249(4) Uani 1 1 d . . . . .
N5 N 0.7693(2) 0.55215(14) 0.39887(8) 0.0236(4) Uani 1 1 d . . . . .
N6 N 0.66913(18) 0.56164(13) 0.42473(8) 0.0188(4) Uani 1 1 d . . . . .
N7 N 0.73863(17) 0.72813(12) 0.79050(7) 0.0166(4) Uani 1 1 d . . . . .
N8 N 0.90926(17) 0.61575(12) 0.81049(7) 0.0162(4) Uani 1 1 d . . . . .
N9 N 0.76017(18) 0.61270(12) 0.62646(7) 0.0172(4) Uani 1 1 d . . . . .
N10 N 0.74034(19) 0.53319(12) 0.64853(8) 0.0185(4) Uani 1 1 d . . . . .
N11 N 0.65632(18) 0.49302(13) 0.61194(7) 0.0195(4) Uani 1 1 d . . . . .
N12 N 0.6202(2) 0.54456(13) 0.56593(8) 0.0204(4) Uani 1 1 d . . . . .
N13 N 0.6338(2) 0.31736(16) 0.49563(9) 0.0325(5) Uani 1 1 d . . . . .
C1 C 0.6535(2) 0.71352(15) 0.26396(9) 0.0174(4) Uani 1 1 d . . . . .
C2 C 0.7550(2) 0.76570(15) 0.25527(9) 0.0177(4) Uani 1 1 d . . . . .
C3 C 0.8399(2) 0.82457(15) 0.29065(9) 0.0201(5) Uani 1 1 d . . . . .
C4 C 0.9149(2) 0.86204(15) 0.25783(10) 0.0218(5) Uani 1 1 d . . . . .
H4 H 0.980730 0.903918 0.269712 0.026 Uiso 1 1 calc R U . . .
C5 C 0.8785(2) 0.82857(15) 0.20412(9) 0.0189(4) Uani 1 1 d . . . . .
C6 C 0.5422(2) 0.59771(15) 0.13808(10) 0.0208(5) Uani 1 1 d . . . . .
C7 C 0.4581(2) 0.56171(16) 0.16850(10) 0.0227(5) Uani 1 1 d . . . . .
H7 H 0.393933 0.519238 0.155262 0.027 Uiso 1 1 calc R U . . .
C8 C 0.4833(2) 0.59785(15) 0.22090(10) 0.0209(5) Uani 1 1 d . . . . .
C9 C 0.5866(2) 0.65878(15) 0.22268(9) 0.0181(4) Uani 1 1 d . . . . .
C10 C 0.8539(3) 0.84234(17) 0.35118(10) 0.0260(5) Uani 1 1 d . . . . .
H10A H 0.783749 0.880167 0.357162 0.039 Uiso 1 1 calc R U . . .
H10B H 0.935426 0.871973 0.365131 0.039 Uiso 1 1 calc R U . . .
H10C H 0.851550 0.786532 0.370914 0.039 Uiso 1 1 calc R U . . .
C11 C 0.9263(2) 0.85417(16) 0.15371(10) 0.0235(5) Uani 1 1 d . . . . .
H11A H 0.930469 0.801885 0.130856 0.035 Uiso 1 1 calc R U . . .
H11B H 1.011693 0.879959 0.164693 0.035 Uiso 1 1 calc R U . . .
H11C H 0.868311 0.897495 0.132462 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5521(2) 0.57668(17) 0.07995(10) 0.0256(5) Uani 1 1 d . . . . .
H12A H 0.559726 0.631493 0.059907 0.038 Uiso 1 1 calc R U . . .
H12B H 0.475432 0.544842 0.061565 0.038 Uiso 1 1 calc R U . . .
H12C H 0.627459 0.539927 0.080281 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4179(2) 0.57043(17) 0.26650(11) 0.0253(5) Uani 1 1 d . . . . .
H13A H 0.350567 0.527789 0.252136 0.038 Uiso 1 1 calc R U . . .
H13B H 0.380329 0.622263 0.280641 0.038 Uiso 1 1 calc R U . . .
H13C H 0.480253 0.543349 0.296496 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6078(2) 0.72439(15) 0.31764(9) 0.0208(5) Uani 1 1 d . . . . .
H14A H 0.637950 0.781906 0.334244 0.025 Uiso 1 1 calc R U . . .
H14B H 0.513387 0.725363 0.309456 0.025 Uiso 1 1 calc R U . . .
C15 C 0.5980(2) 0.62550(15) 0.39886(9) 0.0185(4) Uani 1 1 d . . . . .
H15 H 0.521377 0.647220 0.407674 0.022 Uiso 1 1 calc R U . . .
C16 C 0.8416(2) 0.67554(14) 0.71799(9) 0.0159(4) Uani 1 1 d . . . . .
C17 C 0.7513(2) 0.72953(14) 0.73494(9) 0.0168(4) Uani 1 1 d . . . . .
C18 C 0.6629(2) 0.79349(15) 0.70662(9) 0.0193(4) Uani 1 1 d . . . . .
C19 C 0.6010(2) 0.82756(16) 0.74576(10) 0.0229(5) Uani 1 1 d . . . . .
H19 H 0.535980 0.871165 0.739069 0.027 Uiso 1 1 calc R U . . .
C20 C 0.6490(2) 0.78772(15) 0.79686(10) 0.0208(5) Uani 1 1 d . . . . .
C21 C 0.9986(2) 0.55999(15) 0.83766(9) 0.0195(5) Uani 1 1 d . . . . .
C22 C 1.0693(2) 0.52657(15) 0.80066(10) 0.0213(5) Uani 1 1 d . . . . .
H22 H 1.138056 0.486036 0.809671 0.026 Uiso 1 1 calc R U . . .
C23 C 1.0233(2) 0.56195(15) 0.74871(9) 0.0191(4) Uani 1 1 d . . . . .
C24 C 0.9213(2) 0.61976(14) 0.75499(9) 0.0164(4) Uani 1 1 d . . . . .
C25 C 0.6388(2) 0.82391(17) 0.64751(10) 0.0248(5) Uani 1 1 d . . . . .
H25A H 0.714132 0.855219 0.640651 0.037 Uiso 1 1 calc R U . . .
H25B H 0.565046 0.863562 0.640444 0.037 Uiso 1 1 calc R U . . .
H25C H 0.621620 0.772798 0.622849 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6143(2) 0.80643(17) 0.85112(10) 0.0256(5) Uani 1 1 d . . . . .
H26A H 0.609082 0.750948 0.870845 0.038 Uiso 1 1 calc R U . . .
H26B H 0.531434 0.836312 0.844947 0.038 Uiso 1 1 calc R U . . .
H26C H 0.679424 0.844327 0.873262 0.038 Uiso 1 1 calc R U . . .
C27 C 1.0159(3) 0.54119(16) 0.89818(10) 0.0258(5) Uani 1 1 d . . . . .
H27A H 1.035971 0.596041 0.919091 0.039 Uiso 1 1 calc R U . . .
H27B H 1.085984 0.499174 0.909219 0.039 Uiso 1 1 calc R U . . .
H27C H 0.937072 0.516027 0.905900 0.039 Uiso 1 1 calc R U . . .
C28 C 1.0739(2) 0.53876(16) 0.69847(11) 0.0247(5) Uani 1 1 d . . . . .
H28A H 1.112260 0.591080 0.685257 0.037 Uiso 1 1 calc R U . . .
H28B H 1.004026 0.517401 0.669410 0.037 Uiso 1 1 calc R U . . .
H28C H 1.138727 0.492566 0.707797 0.037 Uiso 1 1 calc R U . . .
C29 C 0.8523(2) 0.67609(15) 0.65779(9) 0.0180(4) Uani 1 1 d . . . . .
H29A H 0.834368 0.735964 0.642230 0.022 Uiso 1 1 calc R U . . .
H29B H 0.940085 0.659692 0.654694 0.022 Uiso 1 1 calc R U . . .
C30 C 0.6867(2) 0.61801(16) 0.57588(9) 0.0206(5) Uani 1 1 d . . . . .
H30 H 0.682982 0.666477 0.551253 0.025 Uiso 1 1 calc R U . . .
C31 C 0.6416(3) 0.24242(18) 0.49786(10) 0.0288(6) Uani 1 1 d . . . . .
C32 C 0.6520(3) 0.14724(18) 0.49943(12) 0.0362(6) Uani 1 1 d . . . . .
H32A H 0.693344 0.127213 0.469681 0.054 Uiso 1 1 calc R U . . .
H32B H 0.566649 0.121247 0.494426 0.054 Uiso 1 1 calc R U . . .
H32C H 0.703126 0.128871 0.535226 0.054 Uiso 1 1 calc R U . . .
B1 B 0.7194(2) 0.71525(18) 0.15162(10) 0.0183(5) Uani 1 1 d . . . . .
B2 B 0.8146(2) 0.66957(17) 0.83655(10) 0.0171(5) Uani 1 1 d . . . . .
F5 F 0.82006(14) 0.79044(10) 0.55072(6) 0.0316(3) Uani 1 1 d . . . . .
B3 B 0.7382(3) 0.8330(2) 0.50644(12) 0.0279(6) Uani 1 1 d . . . . .
F6 F 0.8085(2) 0.8621(2) 0.46966(9) 0.0670(8) Uani 0.868(3) 1 d . . P A 1
F7 F 0.6839(3) 0.90546(16) 0.52603(9) 0.0536(6) Uani 0.868(3) 1 d . . P A 1
F8 F 0.6455(3) 0.77492(17) 0.48375(13) 0.0752(11) Uani 0.868(3) 1 d . . P A 1
F6' F 0.6158(17) 0.8163(17) 0.5131(7) 0.0670(8) Uani 0.132(3) 1 d . . P A 2
F7' F 0.7476(18) 0.8009(11) 0.4540(6) 0.0536(6) Uani 0.132(3) 1 d . . P A 2
F8' F 0.747(2) 0.9124(11) 0.5032(10) 0.0752(11) Uani 0.132(3) 1 d . . P A 2
N14 N 0.8835(3) 0.4684(2) 0.54502(14) 0.0567(9) Uani 1 1 d . . . . .
C33 C 0.9396(3) 0.4132(2) 0.52774(13) 0.0425(7) Uani 1 1 d . . . . .
C34 C 1.0084(3) 0.3443(2) 0.50582(13) 0.0449(7) Uani 1 1 d . . . . .
H34A H 0.949711 0.312066 0.476900 0.067 Uiso 1 1 calc R U . . .
H34B H 1.045455 0.303616 0.535623 0.067 Uiso 1 1 calc R U . . .
H34C H 1.076732 0.370498 0.490080 0.067 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 0.0181 0.0091 '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 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
N6 Ag1 Ag1 100.49(5) . 3_666 ?
N6 Ag1 N12 103.52(7) . . ?
N12 Ag1 Ag1 55.13(5) . 3_666 ?
N13 Ag1 Ag1 109.95(6) . 3_666 ?
N13 Ag1 N6 139.26(8) . . ?
N13 Ag1 N12 115.90(8) . . ?
C2 N1 B1 125.68(18) . . ?
C5 N1 C2 108.40(18) . . ?
C5 N1 B1 125.92(18) . . ?
C6 N2 C9 108.82(19) . . ?
C6 N2 B1 125.86(19) . . ?
C9 N2 B1 125.10(18) . . ?
N4 N3 C14 122.67(18) . . ?
C15 N3 N4 108.73(18) . . ?
C15 N3 C14 128.60(19) . . ?
N5 N4 N3 106.65(18) . . ?
N4 N5 N6 109.93(18) . . ?
N5 N6 Ag1 120.85(14) . . ?
C15 N6 Ag1 131.24(16) . . ?
C15 N6 N5 106.47(18) . . ?
C17 N7 B2 126.01(18) . . ?
C20 N7 C17 108.41(18) . . ?
C20 N7 B2 125.58(19) . . ?
C21 N8 C24 108.39(19) . . ?
C21 N8 B2 125.81(19) . . ?
C24 N8 B2 125.73(18) . . ?
N10 N9 C29 120.70(17) . . ?
C30 N9 N10 108.56(18) . . ?
C30 N9 C29 130.73(19) . . ?
N11 N10 N9 106.42(18) . . ?
N10 N11 N12 110.44(18) . . ?
N11 N12 Ag1 109.50(13) . . ?
C30 N12 Ag1 119.69(16) . . ?
C30 N12 N11 106.17(18) . . ?
C31 N13 Ag1 174.5(2) . . ?
C2 C1 C14 118.3(2) . . ?
C9 C1 C2 121.7(2) . . ?
C9 C1 C14 119.7(2) . . ?
N1 C2 C3 107.61(19) . . ?
C1 C2 N1 119.9(2) . . ?
C1 C2 C3 132.4(2) . . ?
C2 C3 C10 129.9(2) . . ?
C4 C3 C2 105.8(2) . . ?
C4 C3 C10 124.3(2) . . ?
C3 C4 H4 125.5 . . ?
C3 C4 C5 109.0(2) . . ?
C5 C4 H4 125.5 . . ?
N1 C5 C4 109.1(2) . . ?
N1 C5 C11 122.5(2) . . ?
C4 C5 C11 128.3(2) . . ?
N2 C6 C7 108.9(2) . . ?
N2 C6 C12 123.3(2) . . ?
C7 C6 C12 127.8(2) . . ?
C6 C7 H7 125.5 . . ?
C8 C7 C6 109.0(2) . . ?
C8 C7 H7 125.5 . . ?
C7 C8 C9 106.6(2) . . ?
C7 C8 C13 124.1(2) . . ?
C9 C8 C13 129.1(2) . . ?
N2 C9 C8 106.70(19) . . ?
C1 C9 N2 120.2(2) . . ?
C1 C9 C8 133.1(2) . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C1 113.68(18) . . ?
N3 C14 H14A 108.8 . . ?
N3 C14 H14B 108.8 . . ?
C1 C14 H14A 108.8 . . ?
C1 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N3 C15 H15 125.9 . . ?
N6 C15 N3 108.22(19) . . ?
N6 C15 H15 125.9 . . ?
C17 C16 C24 121.8(2) . . ?
C17 C16 C29 119.18(19) . . ?
C24 C16 C29 119.1(2) . . ?
N7 C17 C18 107.47(19) . . ?
C16 C17 N7 119.65(19) . . ?
C16 C17 C18 132.8(2) . . ?
C17 C18 C25 130.3(2) . . ?
C19 C18 C17 106.0(2) . . ?
C19 C18 C25 123.6(2) . . ?
C18 C19 H19 125.4 . . ?
C18 C19 C20 109.2(2) . . ?
C20 C19 H19 125.4 . . ?
N7 C20 C19 108.9(2) . . ?
N7 C20 C26 123.1(2) . . ?
C19 C20 C26 128.0(2) . . ?
N8 C21 C22 109.1(2) . . ?
N8 C21 C27 123.2(2) . . ?
C22 C21 C27 127.7(2) . . ?
C21 C22 H22 125.4 . . ?
C23 C22 C21 109.1(2) . . ?
C23 C22 H22 125.4 . . ?
C22 C23 C24 105.8(2) . . ?
C22 C23 C28 123.8(2) . . ?
C24 C23 C28 130.4(2) . . ?
N8 C24 C23 107.64(18) . . ?
C16 C24 N8 119.9(2) . . ?
C16 C24 C23 132.5(2) . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N9 C29 C16 109.48(17) . . ?
N9 C29 H29A 109.8 . . ?
N9 C29 H29B 109.8 . . ?
C16 C29 H29A 109.8 . . ?
C16 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
N9 C30 H30 125.8 . . ?
N12 C30 N9 108.4(2) . . ?
N12 C30 H30 125.8 . . ?
N13 C31 C32 178.7(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
F1 B1 F2 109.33(19) . . ?
F1 B1 N1 110.46(18) . . ?
F1 B1 N2 109.90(19) . . ?
F2 B1 N1 109.54(19) . . ?
F2 B1 N2 110.53(19) . . ?
N2 B1 N1 107.05(17) . . ?
F3 B2 F4 108.75(18) . . ?
F3 B2 N7 111.13(18) . . ?
F3 B2 N8 110.60(19) . . ?
F4 B2 N7 109.38(19) . . ?
F4 B2 N8 110.03(18) . . ?
N7 B2 N8 106.94(18) . . ?
F6 B3 F5 108.9(2) . . ?
F6 B3 F7 107.8(3) . . ?
F7 B3 F5 109.5(2) . . ?
F8 B3 F5 107.9(2) . . ?
F8 B3 F6 113.0(3) . . ?
F8 B3 F7 109.7(3) . . ?
F6' B3 F5 106.2(6) . . ?
F6' B3 F7' 107.2(12) . . ?
F7' B3 F5 113.8(6) . . ?
F8' B3 F5 117.5(8) . . ?
F8' B3 F6' 106.3(16) . . ?
F8' B3 F7' 105.2(15) . . ?
N14 C33 C34 179.4(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 Ag1 3.2428(4) 3_666 ?
Ag1 N6 2.2436(19) . ?
Ag1 N12 2.3884(19) . ?
Ag1 N13 2.184(2) . ?
F1 B1 1.392(3) . ?
F2 B1 1.394(3) . ?
F3 B2 1.392(3) . ?
F4 B2 1.404(3) . ?
N1 C2 1.398(3) . ?
N1 C5 1.342(3) . ?
N1 B1 1.549(3) . ?
N2 C6 1.351(3) . ?
N2 C9 1.410(3) . ?
N2 B1 1.539(3) . ?
N3 N4 1.347(3) . ?
N3 C14 1.468(3) . ?
N3 C15 1.332(3) . ?
N4 N5 1.294(3) . ?
N5 N6 1.363(3) . ?
N6 C15 1.314(3) . ?
N7 C17 1.406(3) . ?
N7 C20 1.351(3) . ?
N7 B2 1.538(3) . ?
N8 C21 1.349(3) . ?
N8 C24 1.404(3) . ?
N8 B2 1.541(3) . ?
N9 N10 1.358(3) . ?
N9 C29 1.478(3) . ?
N9 C30 1.335(3) . ?
N10 N11 1.290(3) . ?
N11 N12 1.368(3) . ?
N12 C30 1.319(3) . ?
N13 C31 1.141(4) . ?
C1 C2 1.397(3) . ?
C1 C9 1.394(3) . ?
C1 C14 1.512(3) . ?
C2 C3 1.436(3) . ?
C3 C4 1.375(3) . ?
C3 C10 1.496(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.399(3) . ?
C5 C11 1.491(3) . ?
C6 C7 1.397(3) . ?
C6 C12 1.495(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(4) . ?
C8 C9 1.436(3) . ?
C8 C13 1.501(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
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 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 0.9500 . ?
C16 C17 1.396(3) . ?
C16 C24 1.400(3) . ?
C16 C29 1.514(3) . ?
C17 C18 1.434(3) . ?
C18 C19 1.380(3) . ?
C18 C25 1.502(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.399(3) . ?
C20 C26 1.489(3) . ?
C21 C22 1.396(3) . ?
C21 C27 1.495(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(3) . ?
C23 C24 1.434(3) . ?
C23 C28 1.494(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 0.9500 . ?
C31 C32 1.449(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
F5 B3 1.411(3) . ?
B3 F6 1.366(4) . ?
B3 F7 1.377(4) . ?
B3 F8 1.360(4) . ?
B3 F6' 1.377(18) . ?
B3 F7' 1.406(14) . ?
B3 F8' 1.212(16) . ?
N14 C33 1.161(5) . ?
C33 C34 1.447(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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 N6 C15 N3 -165.79(15) . . . . ?
Ag1 N12 C30 N9 -125.17(17) . . . . ?
N1 C2 C3 C4 1.1(2) . . . . ?
N1 C2 C3 C10 -176.5(2) . . . . ?
N2 C6 C7 C8 0.0(3) . . . . ?
N3 N4 N5 N6 -0.9(3) . . . . ?
N4 N3 C14 C1 26.4(3) . . . . ?
N4 N3 C15 N6 -0.7(3) . . . . ?
N4 N5 N6 Ag1 168.19(16) . . . . ?
N4 N5 N6 C15 0.4(3) . . . . ?
N5 N6 C15 N3 0.2(3) . . . . ?
N7 C17 C18 C19 -0.1(2) . . . . ?
N7 C17 C18 C25 177.9(2) . . . . ?
N8 C21 C22 C23 -0.2(3) . . . . ?
N9 N10 N11 N12 0.1(2) . . . . ?
N10 N9 C29 C16 -40.3(3) . . . . ?
N10 N9 C30 N12 0.8(3) . . . . ?
N10 N11 N12 Ag1 130.95(15) . . . . ?
N10 N11 N12 C30 0.4(2) . . . . ?
N11 N12 C30 N9 -0.7(3) . . . . ?
C1 C2 C3 C4 -175.8(2) . . . . ?
C1 C2 C3 C10 6.6(4) . . . . ?
C2 N1 C5 C4 2.3(2) . . . . ?
C2 N1 C5 C11 -175.0(2) . . . . ?
C2 N1 B1 F1 -121.3(2) . . . . ?
C2 N1 B1 F2 118.2(2) . . . . ?
C2 N1 B1 N2 -1.7(3) . . . . ?
C2 C1 C9 N2 -0.8(3) . . . . ?
C2 C1 C9 C8 178.0(2) . . . . ?
C2 C1 C14 N3 -102.3(2) . . . . ?
C2 C3 C4 C5 0.2(3) . . . . ?
C3 C4 C5 N1 -1.6(3) . . . . ?
C3 C4 C5 C11 175.5(2) . . . . ?
C5 N1 C2 C1 175.3(2) . . . . ?
C5 N1 C2 C3 -2.1(2) . . . . ?
C5 N1 B1 F1 59.7(3) . . . . ?
C5 N1 B1 F2 -60.8(3) . . . . ?
C5 N1 B1 N2 179.30(19) . . . . ?
C6 N2 C9 C1 179.5(2) . . . . ?
C6 N2 C9 C8 0.4(2) . . . . ?
C6 N2 B1 F1 -59.6(3) . . . . ?
C6 N2 B1 F2 61.2(3) . . . . ?
C6 N2 B1 N1 -179.58(19) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C6 C7 C8 C13 -175.6(2) . . . . ?
C7 C8 C9 N2 -0.4(2) . . . . ?
C7 C8 C9 C1 -179.3(2) . . . . ?
C9 N2 C6 C7 -0.2(3) . . . . ?
C9 N2 C6 C12 -178.9(2) . . . . ?
C9 N2 B1 F1 126.4(2) . . . . ?
C9 N2 B1 F2 -112.8(2) . . . . ?
C9 N2 B1 N1 6.4(3) . . . . ?
C9 C1 C2 N1 5.3(3) . . . . ?
C9 C1 C2 C3 -178.0(2) . . . . ?
C9 C1 C14 N3 83.8(3) . . . . ?
C10 C3 C4 C5 178.0(2) . . . . ?
C12 C6 C7 C8 178.5(2) . . . . ?
C13 C8 C9 N2 175.2(2) . . . . ?
C13 C8 C9 C1 -3.7(4) . . . . ?
C14 N3 N4 N5 -179.2(2) . . . . ?
C14 N3 C15 N6 179.4(2) . . . . ?
C14 C1 C2 N1 -168.43(19) . . . . ?
C14 C1 C2 C3 8.2(4) . . . . ?
C14 C1 C9 N2 172.92(19) . . . . ?
C14 C1 C9 C8 -8.3(4) . . . . ?
C15 N3 N4 N5 1.0(3) . . . . ?
C15 N3 C14 C1 -153.8(2) . . . . ?
C16 C17 C18 C19 -178.2(2) . . . . ?
C16 C17 C18 C25 -0.1(4) . . . . ?
C17 N7 C20 C19 0.9(3) . . . . ?
C17 N7 C20 C26 -177.6(2) . . . . ?
C17 N7 B2 F3 -119.0(2) . . . . ?
C17 N7 B2 F4 121.0(2) . . . . ?
C17 N7 B2 N8 1.8(3) . . . . ?
C17 C16 C24 N8 1.5(3) . . . . ?
C17 C16 C24 C23 -176.9(2) . . . . ?
C17 C16 C29 N9 -86.3(2) . . . . ?
C17 C18 C19 C20 0.7(3) . . . . ?
C18 C19 C20 N7 -1.0(3) . . . . ?
C18 C19 C20 C26 177.4(2) . . . . ?
C20 N7 C17 C16 177.9(2) . . . . ?
C20 N7 C17 C18 -0.5(2) . . . . ?
C20 N7 B2 F3 61.7(3) . . . . ?
C20 N7 B2 F4 -58.3(3) . . . . ?
C20 N7 B2 N8 -177.45(19) . . . . ?
C21 N8 C24 C16 -178.04(19) . . . . ?
C21 N8 C24 C23 0.7(2) . . . . ?
C21 N8 B2 F3 -62.8(3) . . . . ?
C21 N8 B2 F4 57.3(3) . . . . ?
C21 N8 B2 N7 176.03(19) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C21 C22 C23 C28 -178.1(2) . . . . ?
C22 C23 C24 N8 -0.7(2) . . . . ?
C22 C23 C24 C16 177.7(2) . . . . ?
C24 N8 C21 C22 -0.3(2) . . . . ?
C24 N8 C21 C27 178.6(2) . . . . ?
C24 N8 B2 F3 120.5(2) . . . . ?
C24 N8 B2 F4 -119.3(2) . . . . ?
C24 N8 B2 N7 -0.6(3) . . . . ?
C24 C16 C17 N7 -0.3(3) . . . . ?
C24 C16 C17 C18 177.5(2) . . . . ?
C24 C16 C29 N9 92.7(2) . . . . ?
C25 C18 C19 C20 -177.5(2) . . . . ?
C27 C21 C22 C23 -179.0(2) . . . . ?
C28 C23 C24 N8 177.8(2) . . . . ?
C28 C23 C24 C16 -3.7(4) . . . . ?
C29 N9 N10 N11 -179.79(19) . . . . ?
C29 N9 C30 N12 180.0(2) . . . . ?
C29 C16 C17 N7 178.63(19) . . . . ?
C29 C16 C17 C18 -3.5(4) . . . . ?
C29 C16 C24 N8 -177.48(18) . . . . ?
C29 C16 C24 C23 4.2(4) . . . . ?
C30 N9 N10 N11 -0.5(2) . . . . ?
C30 N9 C29 C16 140.6(2) . . . . ?
B1 N1 C2 C1 -3.9(3) . . . . ?
B1 N1 C2 C3 178.7(2) . . . . ?
B1 N1 C5 C4 -178.6(2) . . . . ?
B1 N1 C5 C11 4.2(3) . . . . ?
B1 N2 C6 C7 -175.0(2) . . . . ?
B1 N2 C6 C12 6.3(3) . . . . ?
B1 N2 C9 C1 -5.7(3) . . . . ?
B1 N2 C9 C8 175.2(2) . . . . ?
B2 N7 C17 C16 -1.5(3) . . . . ?
B2 N7 C17 C18 -179.86(19) . . . . ?
B2 N7 C20 C19 -179.7(2) . . . . ?
B2 N7 C20 C26 1.8(3) . . . . ?
B2 N8 C21 C22 -177.5(2) . . . . ?
B2 N8 C21 C27 1.4(3) . . . . ?
B2 N8 C24 C16 -0.9(3) . . . . ?
B2 N8 C24 C23 177.80(19) . . . . ?
