#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:59:56 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300693 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/01/7250149.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_7250149
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_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2689
_journal_page_last               2697
_journal_paper_doi               10.1039/d5ce00197h
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C64 H74 Ag2 B4 F8 N26, 2(C2 H3 N), 2(Cl O4)'
_chemical_formula_sum            'C68 H80 Ag2 B4 Cl2 F8 N28 O8'
_chemical_formula_weight         1899.48
_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                 101.452(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7497(4)
_cell_length_b                   15.1327(4)
_cell_length_c                   24.7495(7)
_cell_measurement_reflns_used    44984
_cell_measurement_temperature    100
_cell_measurement_theta_max      69.50
_cell_measurement_theta_min      3.44
_cell_volume                     3945.9(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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
 2045 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  0.0454
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            34236
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        69.019
_diffrn_reflns_theta_max         69.019
_diffrn_reflns_theta_min         3.442
_diffrn_source                   Axo_Cu
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    5.397
_exptl_absorpt_correction_T_max  0.1879
_exptl_absorpt_correction_T_min  0.1340
_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    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.08
_exptl_crystal_size_rad          0.100
_refine_diff_density_max         1.140
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00031(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   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0345
_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)+(0.0644P)²+2.0873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6554
_reflns_number_total             7194
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00197h2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7250141--7250151.cif.'
_cod_database_code               7250149
_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.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C15(H15), C19(H19), C22(H22), C30(H30)
2.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 6
_stoe_evaluation_lana_bis_l_odd_max 3
_stoe_evaluation_lana_bos_l_even_max 6
_stoe_evaluation_lana_bos_l_odd_max 3
_stoe_evaluation_lana_completeness 98.0
_stoe_evaluation_lana_dxs_max_order -
_stoe_evaluation_lana_dys_max_order -
_stoe_evaluation_lana_fs_max_order 4
_stoe_evaluation_lana_max_2theta_available 138.1
_stoe_evaluation_lana_max_2theta_desired 138.1
_stoe_evaluation_lana_mean_redundancy 4.8
_stoe_evaluation_lana_number_refls_after_or 34236
_stoe_evaluation_lana_number_refls_outliers 909
_stoe_evaluation_lana_number_refls_total 35145
_stoe_evaluation_lana_number_refls_unique 7194
_stoe_evaluation_lana_number_refls_written 34236
_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          12.7   27.5   42.3   57.1   71.9   86.7  101.5  116.3  131.1
#----------------------------------------------------------------------------
<Resolution>    5.76   3.10   2.08   1.60   1.31   1.12   1.00   0.91   0.85
N(total)         192    666   1546   3321   7595   7404   5894   5946   2581
<Redundancy>     3.6    3.2    3.4    4.5    7.6    6.1    4.5    4.3    2.5
Complet. [%%]   100.0   98.0   99.8  100.0  100.0  100.0   98.6  100.0   89.4
<I/sigma>      250.0  158.2   78.0   47.8   30.2   22.7   18.8   15.8   15.0
R(int)         0.088  0.051  0.048  0.038  0.040  0.041  0.044  0.057  0.067
#----------------------------------------------------------------------------
;
_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 2045
_stoe_measurement_total_run_number 26
_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 0.62895(2) 0.46184(2) 0.48509(2) 0.02566(9) Uani 1 1 d . . . . .
F1 F 0.80973(13) 0.66289(10) 0.13195(6) 0.0253(3) Uani 1 1 d . . . . .
F2 F 0.66105(14) 0.77036(10) 0.10931(6) 0.0282(3) Uani 1 1 d . . . . .
F3 F 0.73420(13) 0.61350(9) 0.85920(6) 0.0237(3) Uani 1 1 d . . . . .
F4 F 0.88083(12) 0.72321(9) 0.87847(5) 0.0207(3) Uani 1 1 d . . . . .
N1 N 0.78312(17) 0.76868(13) 0.20178(8) 0.0163(4) Uani 1 1 d . . . . .
N2 N 0.62086(18) 0.65388(13) 0.17006(8) 0.0178(4) Uani 1 1 d . . . . .
N3 N 0.64944(18) 0.65493(13) 0.35704(8) 0.0173(4) Uani 1 1 d . . . . .
N4 N 0.7588(2) 0.60982(14) 0.35841(9) 0.0254(5) Uani 1 1 d . . . . .
N5 N 0.7684(2) 0.55413(14) 0.39873(9) 0.0240(4) Uani 1 1 d . . . . .
N6 N 0.66758(18) 0.56272(13) 0.42426(8) 0.0181(4) Uani 1 1 d . . . . .
N7 N 0.73714(18) 0.72719(13) 0.79092(8) 0.0167(4) Uani 1 1 d . . . . .
N8 N 0.90754(18) 0.61494(12) 0.81024(7) 0.0163(4) Uani 1 1 d . . . . .
N9 N 0.75921(18) 0.61208(13) 0.62701(8) 0.0170(4) Uani 1 1 d . . . . .
N10 N 0.73975(19) 0.53223(12) 0.64853(8) 0.0184(4) Uani 1 1 d . . . . .
N11 N 0.65679(18) 0.49189(14) 0.61216(8) 0.0190(4) Uani 1 1 d . . . . .
N12 N 0.6208(2) 0.54370(13) 0.56670(8) 0.0196(4) Uani 1 1 d . . . . .
N13 N 0.6326(2) 0.31831(16) 0.49563(9) 0.0306(5) Uani 1 1 d . . . . .
N14 N 0.8818(3) 0.4695(2) 0.54447(14) 0.0542(8) Uani 1 1 d . . . . .
C1 C 0.6516(2) 0.71292(15) 0.26278(9) 0.0178(5) Uani 1 1 d . . . . .
C2 C 0.7529(2) 0.76517(15) 0.25419(9) 0.0168(4) Uani 1 1 d . . . . .
C3 C 0.8368(2) 0.82406(16) 0.28920(9) 0.0205(5) Uani 1 1 d . . . . .
C4 C 0.9118(2) 0.86248(16) 0.25638(10) 0.0218(5) Uani 1 1 d . . . . .
H4 H 0.976484 0.905001 0.268129 0.026 Uiso 1 1 calc R U . . .
C5 C 0.8767(2) 0.82854(15) 0.20308(10) 0.0189(5) Uani 1 1 d . . . . .
C6 C 0.5454(2) 0.59496(16) 0.13789(10) 0.0198(5) Uani 1 1 d . . . . .
C7 C 0.4596(2) 0.55941(17) 0.16814(11) 0.0228(5) Uani 1 1 d . . . . .
H7 H 0.396003 0.516705 0.154955 0.027 Uiso 1 1 calc R U . . .
C8 C 0.4826(2) 0.59655(16) 0.22002(10) 0.0202(5) Uani 1 1 d . . . . .
C9 C 0.5854(2) 0.65752(15) 0.22164(9) 0.0180(5) Uani 1 1 d . . . . .
C10 C 0.8493(3) 0.84215(18) 0.34956(10) 0.0267(5) Uani 1 1 d . . . . .
H10A H 0.778282 0.879161 0.355395 0.040 Uiso 1 1 calc R U . . .
H10B H 0.929455 0.872960 0.363396 0.040 Uiso 1 1 calc R U . . .
H10C H 0.848188 0.786179 0.369378 0.040 Uiso 1 1 calc R U . . .
C11 C 0.9249(2) 0.85443(17) 0.15297(10) 0.0229(5) Uani 1 1 d . . . . .
H11A H 0.927489 0.802341 0.129695 0.034 Uiso 1 1 calc R U . . .
H11B H 1.010469 0.879090 0.163891 0.034 Uiso 1 1 calc R U . . .
H11C H 0.868339 0.898926 0.132313 0.034 Uiso 1 1 calc R U . . .
C12 C 0.5588(2) 0.57213(18) 0.08098(10) 0.0244(5) Uani 1 1 d . . . . .
H12A H 0.561804 0.626477 0.059739 0.037 Uiso 1 1 calc R U . . .
H12B H 0.486127 0.536281 0.063307 0.037 Uiso 1 1 calc R U . . .
H12C H 0.637337 0.538573 0.082328 0.037 Uiso 1 1 calc R U . . .
C13 C 0.4158(2) 0.56991(17) 0.26528(11) 0.0251(5) Uani 1 1 d . . . . .
H13A H 0.349291 0.526833 0.251042 0.038 Uiso 1 1 calc R U . . .
H13B H 0.377551 0.622136 0.278792 0.038 Uiso 1 1 calc R U . . .
H13C H 0.477015 0.543341 0.295567 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6047(2) 0.72400(16) 0.31631(10) 0.0205(5) Uani 1 1 d . . . . .
H14A H 0.633115 0.782160 0.332518 0.025 Uiso 1 1 calc R U . . .
H14B H 0.510753 0.723944 0.308096 0.025 Uiso 1 1 calc R U . . .
C15 C 0.5957(2) 0.62568(15) 0.39769(9) 0.0182(5) Uani 1 1 d . . . . .
H15 H 0.518522 0.646699 0.406125 0.022 Uiso 1 1 calc R U . . .
C16 C 0.8396(2) 0.67478(15) 0.71805(9) 0.0162(4) Uani 1 1 d . . . . .
C17 C 0.7493(2) 0.72886(15) 0.73537(9) 0.0164(4) Uani 1 1 d . . . . .
C18 C 0.6612(2) 0.79277(16) 0.70750(10) 0.0199(5) Uani 1 1 d . . . . .
C19 C 0.5994(2) 0.82661(17) 0.74680(10) 0.0230(5) Uani 1 1 d . . . . .
H19 H 0.534591 0.870233 0.740350 0.028 Uiso 1 1 calc R U . . .
C20 C 0.6472(2) 0.78658(16) 0.79755(10) 0.0202(5) Uani 1 1 d . . . . .
C21 C 0.9968(2) 0.55900(16) 0.83701(10) 0.0196(5) Uani 1 1 d . . . . .
C22 C 1.0674(2) 0.52596(16) 0.79988(10) 0.0206(5) Uani 1 1 d . . . . .
H22 H 1.136106 0.485544 0.808580 0.025 Uiso 1 1 calc R U . . .
C23 C 1.0212(2) 0.56161(16) 0.74838(10) 0.0189(5) Uani 1 1 d . . . . .
C24 C 0.9198(2) 0.61920(15) 0.75477(9) 0.0162(4) Uani 1 1 d . . . . .
C25 C 0.6379(2) 0.82398(17) 0.64891(10) 0.0244(5) Uani 1 1 d . . . . .
H25A H 0.712380 0.856451 0.642344 0.037 Uiso 1 1 calc R U . . .
H25B H 0.563618 0.862943 0.641965 0.037 Uiso 1 1 calc R U . . .
H25C H 0.622465 0.772965 0.624089 0.037 Uiso 1 1 calc R U . . .
C26 C 0.6128(2) 0.80523(18) 0.85178(10) 0.0256(5) Uani 1 1 d . . . . .
H26A H 0.605758 0.749463 0.871080 0.038 Uiso 1 1 calc R U . . .
H26B H 0.531309 0.836409 0.845938 0.038 Uiso 1 1 calc R U . . .
H26C H 0.678618 0.842095 0.874025 0.038 Uiso 1 1 calc R U . . .
C27 C 1.0134(3) 0.53993(16) 0.89706(10) 0.0247(5) Uani 1 1 d . . . . .
H27A H 1.030793 0.595109 0.917929 0.037 Uiso 1 1 calc R U . . .
H27B H 1.084686 0.499100 0.908132 0.037 Uiso 1 1 calc R U . . .
H27C H 0.935729 0.513048 0.904642 0.037 Uiso 1 1 calc R U . . .
C28 C 1.0724(2) 0.53862(16) 0.69801(11) 0.0239(5) Uani 1 1 d . . . . .
H28A H 1.110242 0.591299 0.684813 0.036 Uiso 1 1 calc R U . . .
H28B H 1.003226 0.517000 0.669109 0.036 Uiso 1 1 calc R U . . .
H28C H 1.137205 0.492534 0.707204 0.036 Uiso 1 1 calc R U . . .
C29 C 0.8501(2) 0.67558(15) 0.65811(9) 0.0178(5) Uani 1 1 d . . . . .
H29A H 0.831923 0.735648 0.642716 0.021 Uiso 1 1 calc R U . . .
H29B H 0.937543 0.659461 0.654774 0.021 Uiso 1 1 calc R U . . .
C30 C 0.6864(2) 0.61736(16) 0.57664(10) 0.0204(5) Uani 1 1 d . . . . .
H30 H 0.682658 0.666050 0.552139 0.024 Uiso 1 1 calc R U . . .
C31 C 0.6413(3) 0.24359(19) 0.49779(10) 0.0279(6) Uani 1 1 d . . . . .
C32 C 0.6518(3) 0.14765(19) 0.49967(12) 0.0338(6) Uani 1 1 d . . . . .
H32A H 0.693174 0.127286 0.470041 0.051 Uiso 1 1 calc R U . . .
H32B H 0.566827 0.121575 0.494867 0.051 Uiso 1 1 calc R U . . .
H32C H 0.702336 0.129521 0.535360 0.051 Uiso 1 1 calc R U . . .
C33 C 0.9387(3) 0.4137(2) 0.52801(13) 0.0421(7) Uani 1 1 d . . . . .
C34 C 1.0054(3) 0.3442(2) 0.50627(13) 0.0423(7) Uani 1 1 d . . . . .
H34A H 0.945117 0.309256 0.479764 0.063 Uiso 1 1 calc R U . . .
H34B H 1.047019 0.305955 0.536461 0.063 Uiso 1 1 calc R U . . .
H34C H 1.069428 0.369865 0.487767 0.063 Uiso 1 1 calc R U . . .
B1 B 0.7192(2) 0.71389(18) 0.15119(10) 0.0179(5) Uani 1 1 d . . . . .
B2 B 0.8139(2) 0.66922(18) 0.83658(10) 0.0172(5) Uani 1 1 d . . . . .
Cl1 Cl 0.74244(6) 0.83860(4) 0.50784(2) 0.02410(14) Uani 1 1 d . . . . .
O1 O 0.6875(3) 0.91402(16) 0.52765(9) 0.0508(6) Uani 1 1 d . . . . .
O2 O 0.82604(17) 0.79425(13) 0.55270(7) 0.0282(4) Uani 1 1 d . . . . .
O3 O 0.6457(3) 0.77855(17) 0.48398(11) 0.0688(9) Uani 1 1 d . . . . .
O4 O 0.8132(3) 0.8663(2) 0.46819(10) 0.0638(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 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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 101.10(5) . 3_666 ?
N6 Ag1 N12 104.96(7) . . ?
N12 Ag1 Ag1 56.07(5) . 3_666 ?
N13 Ag1 Ag1 108.93(6) . 3_666 ?
N13 Ag1 N6 139.09(8) . . ?
N13 Ag1 N12 114.67(8) . . ?
C2 N1 B1 125.68(19) . . ?
C5 N1 C2 108.23(19) . . ?
C5 N1 B1 126.08(19) . . ?
C6 N2 C9 108.77(19) . . ?
C6 N2 B1 125.41(19) . . ?
C9 N2 B1 125.53(19) . . ?
N4 N3 C14 122.79(18) . . ?
C15 N3 N4 108.54(19) . . ?
C15 N3 C14 128.67(19) . . ?
N5 N4 N3 106.49(19) . . ?
N4 N5 N6 110.22(19) . . ?
N5 N6 Ag1 121.10(15) . . ?
C15 N6 Ag1 131.30(16) . . ?
C15 N6 N5 106.16(18) . . ?
C17 N7 B2 126.07(19) . . ?
C20 N7 C17 108.29(19) . . ?
C20 N7 B2 125.6(2) . . ?
C21 N8 C24 108.22(19) . . ?
C21 N8 B2 125.93(19) . . ?
C24 N8 B2 125.76(19) . . ?
N10 N9 C29 121.00(18) . . ?
C30 N9 N10 108.22(19) . . ?
C30 N9 C29 130.8(2) . . ?
N11 N10 N9 106.73(18) . . ?
N10 N11 N12 110.37(19) . . ?
N11 N12 Ag1 110.36(14) . . ?
C30 N12 Ag1 119.30(16) . . ?
C30 N12 N11 106.20(19) . . ?
C31 N13 Ag1 173.9(2) . . ?
C2 C1 C9 121.9(2) . . ?
C2 C1 C14 118.3(2) . . ?
C9 C1 C14 119.5(2) . . ?
N1 C2 C3 107.6(2) . . ?
C1 C2 N1 119.6(2) . . ?
C1 C2 C3 132.7(2) . . ?
C2 C3 C10 129.6(2) . . ?
C4 C3 C2 106.1(2) . . ?
C4 C3 C10 124.2(2) . . ?
C3 C4 H4 125.6 . . ?
C3 C4 C5 108.8(2) . . ?
C5 C4 H4 125.6 . . ?
N1 C5 C4 109.2(2) . . ?
N1 C5 C11 122.6(2) . . ?
C4 C5 C11 128.1(2) . . ?
N2 C6 C7 108.6(2) . . ?
N2 C6 C12 123.5(2) . . ?
C7 C6 C12 127.9(2) . . ?
C6 C7 H7 125.5 . . ?
C8 C7 C6 109.0(2) . . ?
C8 C7 H7 125.5 . . ?
C7 C8 C9 106.4(2) . . ?
C7 C8 C13 124.2(2) . . ?
C9 C8 C13 129.2(2) . . ?
N2 C9 C8 107.2(2) . . ?
C1 C9 N2 119.6(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 113.67(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 125.7 . . ?
N6 C15 N3 108.6(2) . . ?
N6 C15 H15 125.7 . . ?
C17 C16 C24 121.8(2) . . ?
C17 C16 C29 119.2(2) . . ?
C24 C16 C29 119.0(2) . . ?
N7 C17 C18 107.56(19) . . ?
C16 C17 N7 119.6(2) . . ?
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 109.3(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 122.9(2) . . ?
C22 C21 C27 127.9(2) . . ?
C21 C22 H22 125.5 . . ?
C23 C22 C21 108.9(2) . . ?
C23 C22 H22 125.5 . . ?
C22 C23 C24 106.2(2) . . ?
C22 C23 C28 123.5(2) . . ?
C24 C23 C28 130.3(2) . . ?
N8 C24 C23 107.54(19) . . ?
C16 C24 N8 119.7(2) . . ?
C16 C24 C23 132.8(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 109.66(18) . . ?
N9 C29 H29A 109.7 . . ?
N9 C29 H29B 109.7 . . ?
C16 C29 H29A 109.7 . . ?
C16 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
N9 C30 H30 125.8 . . ?
N12 C30 N9 108.5(2) . . ?
N12 C30 H30 125.8 . . ?
N13 C31 C32 179.1(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 . . ?
N14 C33 C34 178.1(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 . . ?
F1 B1 N1 110.20(19) . . ?
F1 B1 N2 110.2(2) . . ?
F2 B1 F1 108.99(19) . . ?
F2 B1 N1 109.6(2) . . ?
F2 B1 N2 110.77(19) . . ?
N2 B1 N1 107.04(18) . . ?
F3 B2 F4 108.74(19) . . ?
F3 B2 N7 110.96(19) . . ?
F3 B2 N8 110.6(2) . . ?
F4 B2 N7 109.47(19) . . ?
F4 B2 N8 109.93(19) . . ?
N7 B2 N8 107.10(18) . . ?
O1 Cl1 O2 110.25(12) . . ?
O1 Cl1 O3 109.79(18) . . ?
O1 Cl1 O4 108.60(17) . . ?
O3 Cl1 O2 108.34(13) . . ?
O3 Cl1 O4 110.52(19) . . ?
O4 Cl1 O2 109.33(13) . . ?
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 3.2214(4) 3_666 ?
Ag1 N6 2.2398(19) . ?
Ag1 N12 2.386(2) . ?
Ag1 N13 2.187(2) . ?
F1 B1 1.397(3) . ?
F2 B1 1.392(3) . ?
F3 B2 1.396(3) . ?
F4 B2 1.402(3) . ?
N1 C2 1.399(3) . ?
N1 C5 1.349(3) . ?
N1 B1 1.544(3) . ?
N2 C6 1.353(3) . ?
N2 C9 1.404(3) . ?
N2 B1 1.535(3) . ?
N3 N4 1.354(3) . ?
N3 C14 1.465(3) . ?
N3 C15 1.331(3) . ?
N4 N5 1.295(3) . ?
N5 N6 1.365(3) . ?
N6 C15 1.317(3) . ?
N7 C17 1.407(3) . ?
N7 C20 1.353(3) . ?
N7 B2 1.535(3) . ?
N8 C21 1.350(3) . ?
N8 C24 1.406(3) . ?
N8 B2 1.541(3) . ?
N9 N10 1.353(3) . ?
N9 C29 1.474(3) . ?
N9 C30 1.336(3) . ?
N10 N11 1.288(3) . ?
N11 N12 1.363(3) . ?
N12 C30 1.316(3) . ?
N13 C31 1.135(4) . ?
N14 C33 1.162(5) . ?
C1 C2 1.395(3) . ?
C1 C9 1.399(3) . ?
C1 C14 1.517(3) . ?
C2 C3 1.431(3) . ?
C3 C4 1.381(4) . ?
C3 C10 1.499(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.396(3) . ?
C5 C11 1.488(3) . ?
C6 C7 1.406(4) . ?
C6 C12 1.485(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.378(4) . ?
C8 C9 1.434(3) . ?
C8 C13 1.500(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 1.400(3) . ?
C16 C24 1.402(3) . ?
C16 C29 1.510(3) . ?
C17 C18 1.431(3) . ?
C18 C19 1.381(3) . ?
C18 C25 1.498(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.397(4) . ?
C20 C26 1.488(3) . ?
C21 C22 1.396(4) . ?
C21 C27 1.490(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(3) . ?
C23 C24 1.428(3) . ?
C23 C28 1.500(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 1.456(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.437(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Cl1 O1 1.416(2) . ?
Cl1 O2 1.4471(18) . ?
Cl1 O3 1.419(2) . ?
Cl1 O4 1.419(2) . ?
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 -165.80(16) . . . . ?
Ag1 N12 C30 N9 -126.37(17) . . . . ?
N1 C2 C3 C4 1.6(3) . . . . ?
N1 C2 C3 C10 -176.8(2) . . . . ?
N2 C6 C7 C8 -0.3(3) . . . . ?
N3 N4 N5 N6 -0.7(3) . . . . ?
N4 N3 C14 C1 26.6(3) . . . . ?
N4 N3 C15 N6 -0.7(3) . . . . ?
N4 N5 N6 Ag1 168.06(16) . . . . ?
N4 N5 N6 C15 0.3(3) . . . . ?
N5 N6 C15 N3 0.2(3) . . . . ?
N7 C17 C18 C19 -0.3(3) . . . . ?
N7 C17 C18 C25 177.2(2) . . . . ?
N8 C21 C22 C23 -0.3(3) . . . . ?
N9 N10 N11 N12 0.0(2) . . . . ?
N10 N9 C29 C16 -40.4(3) . . . . ?
N10 N9 C30 N12 1.1(3) . . . . ?
N10 N11 N12 Ag1 131.26(16) . . . . ?
N10 N11 N12 C30 0.6(3) . . . . ?
N11 N12 C30 N9 -1.0(3) . . . . ?
C1 C2 C3 C4 -175.3(2) . . . . ?
C1 C2 C3 C10 6.3(4) . . . . ?
C2 N1 C5 C4 2.0(3) . . . . ?
C2 N1 C5 C11 -174.9(2) . . . . ?
C2 N1 B1 F1 -121.6(2) . . . . ?
C2 N1 B1 F2 118.5(2) . . . . ?
C2 N1 B1 N2 -1.7(3) . . . . ?
C2 C1 C9 N2 -0.1(3) . . . . ?
C2 C1 C9 C8 178.0(2) . . . . ?
C2 C1 C14 N3 -101.4(2) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 N1 -1.0(3) . . . . ?
C3 C4 C5 C11 175.7(2) . . . . ?
C5 N1 C2 C1 175.1(2) . . . . ?
C5 N1 C2 C3 -2.3(2) . . . . ?
C5 N1 B1 F1 59.0(3) . . . . ?
C5 N1 B1 F2 -61.0(3) . . . . ?
C5 N1 B1 N2 178.8(2) . . . . ?
C6 N2 C9 C1 178.8(2) . . . . ?
C6 N2 C9 C8 0.2(2) . . . . ?
C6 N2 B1 F1 -59.5(3) . . . . ?
C6 N2 B1 F2 61.2(3) . . . . ?
C6 N2 B1 N1 -179.3(2) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
C6 C7 C8 C13 -175.4(2) . . . . ?
C7 C8 C9 N2 -0.4(3) . . . . ?
C7 C8 C9 C1 -178.7(2) . . . . ?
C9 N2 C6 C7 0.1(3) . . . . ?
C9 N2 C6 C12 -178.0(2) . . . . ?
C9 N2 B1 F1 127.4(2) . . . . ?
C9 N2 B1 F2 -111.9(2) . . . . ?
C9 N2 B1 N1 7.6(3) . . . . ?
C9 C1 C2 N1 5.6(3) . . . . ?
C9 C1 C2 C3 -177.8(2) . . . . ?
C9 C1 C14 N3 84.6(3) . . . . ?
C10 C3 C4 C5 178.2(2) . . . . ?
C12 C6 C7 C8 177.6(2) . . . . ?
C13 C8 C9 N2 175.1(2) . . . . ?
C13 C8 C9 C1 -3.2(4) . . . . ?
C14 N3 N4 N5 -179.5(2) . . . . ?
C14 N3 C15 N6 179.7(2) . . . . ?
C14 C1 C2 N1 -168.23(19) . . . . ?
C14 C1 C2 C3 8.4(4) . . . . ?
C14 C1 C9 N2 173.7(2) . . . . ?
C14 C1 C9 C8 -8.2(4) . . . . ?
C15 N3 N4 N5 0.8(3) . . . . ?
C15 N3 C14 C1 -153.8(2) . . . . ?
C16 C17 C18 C19 -178.3(2) . . . . ?
C16 C17 C18 C25 -0.9(4) . . . . ?
C17 N7 C20 C19 0.6(3) . . . . ?
C17 N7 C20 C26 -177.5(2) . . . . ?
C17 N7 B2 F3 -119.9(2) . . . . ?
C17 N7 B2 F4 120.1(2) . . . . ?
C17 N7 B2 N8 1.0(3) . . . . ?
C17 C16 C24 N8 2.1(3) . . . . ?
C17 C16 C24 C23 -176.9(2) . . . . ?
C17 C16 C29 N9 -86.4(2) . . . . ?
C17 C18 C19 C20 0.6(3) . . . . ?
C18 C19 C20 N7 -0.8(3) . . . . ?
C18 C19 C20 C26 177.2(2) . . . . ?
C20 N7 C17 C16 178.2(2) . . . . ?
C20 N7 C17 C18 -0.2(2) . . . . ?
C20 N7 B2 F3 61.2(3) . . . . ?
C20 N7 B2 F4 -58.8(3) . . . . ?
C20 N7 B2 N8 -178.0(2) . . . . ?
C21 N8 C24 C16 -178.5(2) . . . . ?
C21 N8 C24 C23 0.7(2) . . . . ?
C21 N8 B2 F3 -62.5(3) . . . . ?
C21 N8 B2 F4 57.6(3) . . . . ?
C21 N8 B2 N7 176.4(2) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C21 C22 C23 C28 -178.2(2) . . . . ?
C22 C23 C24 N8 -0.9(2) . . . . ?
C22 C23 C24 C16 178.2(2) . . . . ?
C24 N8 C21 C22 -0.3(3) . . . . ?
C24 N8 C21 C27 178.7(2) . . . . ?
C24 N8 B2 F3 121.5(2) . . . . ?
C24 N8 B2 F4 -118.3(2) . . . . ?
C24 N8 B2 N7 0.5(3) . . . . ?
C24 C16 C17 N7 -0.7(3) . . . . ?
C24 C16 C17 C18 177.2(2) . . . . ?
C24 C16 C29 N9 93.0(2) . . . . ?
C25 C18 C19 C20 -177.0(2) . . . . ?
C27 C21 C22 C23 -179.2(2) . . . . ?
C28 C23 C24 N8 178.0(2) . . . . ?
C28 C23 C24 C16 -2.9(4) . . . . ?
C29 N9 N10 N11 -179.67(19) . . . . ?
C29 N9 C30 N12 179.9(2) . . . . ?
C29 C16 C17 N7 178.73(19) . . . . ?
C29 C16 C17 C18 -3.4(4) . . . . ?
C29 C16 C24 N8 -177.35(19) . . . . ?
C29 C16 C24 C23 3.6(4) . . . . ?
C30 N9 N10 N11 -0.7(2) . . . . ?
C30 N9 C29 C16 140.8(2) . . . . ?
B1 N1 C2 C1 -4.4(3) . . . . ?
B1 N1 C2 C3 178.2(2) . . . . ?
B1 N1 C5 C4 -178.4(2) . . . . ?
B1 N1 C5 C11 4.6(4) . . . . ?
B1 N2 C6 C7 -174.0(2) . . . . ?
B1 N2 C6 C12 7.9(4) . . . . ?
B1 N2 C9 C1 -7.2(3) . . . . ?
B1 N2 C9 C8 174.3(2) . . . . ?
B2 N7 C17 C16 -0.9(3) . . . . ?
B2 N7 C17 C18 -179.3(2) . . . . ?
B2 N7 C20 C19 179.7(2) . . . . ?
B2 N7 C20 C26 1.6(4) . . . . ?
B2 N8 C21 C22 -176.8(2) . . . . ?
B2 N8 C21 C27 2.2(4) . . . . ?
B2 N8 C24 C16 -2.0(3) . . . . ?
B2 N8 C24 C23 177.3(2) . . . . ?
