# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_108-l5
_database_code_depnum_ccdc_archive 'CCDC 1569518'
_audit_update_record             
;
2018-01-08 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
2,4-Di(pyrazol-1-yl)-6H-1,3,5-triazine
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H7 N7'
_chemical_formula_sum            'C9 H7 N7'
_chemical_formula_weight         213.22

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   14.3972(8)
_cell_length_b                   4.1060(2)
_cell_length_c                   16.4295(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.275(7)
_cell_angle_gamma                90.00
_cell_volume                     945.28(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1422
_cell_measurement_theta_min      4.60
_cell_measurement_theta_max      73.36

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             440
_exptl_absorpt_coefficient_mu    0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            3204
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.69
_diffrn_reflns_theta_max         73.57
_reflns_number_total             1814
_reflns_number_gt                1530
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'local program'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 No disorder is present in the model, and no restraints were applied to the
 refinement. All non-H atoms were refined anisotropically, while H atoms
 were located in the Fourier map and refined with Uiso constrained to
 1.2xUeq of the corresponding C atom.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0610P)²+0.2324P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1814
_refine_ls_number_parameters     166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1161
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.55602(9) 0.5037(3) 0.31373(8) 0.0228(3) Uani 1 1 d . . .
C2 C 0.58291(11) 0.3019(4) 0.37810(10) 0.0226(3) Uani 1 1 d . . .
N3 N 0.53036(9) 0.1921(4) 0.42919(8) 0.0256(3) Uani 1 1 d . . .
C4 C 0.44037(11) 0.3011(4) 0.40944(10) 0.0259(4) Uani 1 1 d . . .
H4 H 0.4010(14) 0.229(5) 0.4451(13) 0.031 Uiso 1 1 d . . .
N5 N 0.40248(9) 0.4965(4) 0.34579(8) 0.0251(3) Uani 1 1 d . . .
C6 C 0.46477(11) 0.5873(4) 0.30097(10) 0.0228(3) Uani 1 1 d . . .
N7 N 0.67704(9) 0.1920(3) 0.39175(8) 0.0225(3) Uani 1 1 d . . .
N8 N 0.71528(9) -0.0092(4) 0.45757(8) 0.0271(3) Uani 1 1 d . . .
C9 C 0.80259(12) -0.0636(5) 0.44805(11) 0.0290(4) Uani 1 1 d . . .
H9 H 0.8432(14) -0.202(5) 0.4858(13) 0.035 Uiso 1 1 d . . .
C10 C 0.82197(12) 0.0959(5) 0.37768(11) 0.0297(4) Uani 1 1 d . . .
H10 H 0.8784(15) 0.099(5) 0.3587(14) 0.036 Uiso 1 1 d . . .
C11 C 0.74021(11) 0.2568(4) 0.34338(11) 0.0269(4) Uani 1 1 d . . .
H11 H 0.7216(14) 0.394(5) 0.2967(13) 0.032 Uiso 1 1 d . . .
N12 N 0.42858(9) 0.7931(3) 0.23326(8) 0.0238(3) Uani 1 1 d . . .
N13 N 0.48539(9) 0.9098(4) 0.18348(9) 0.0272(3) Uani 1 1 d . . .
C14 C 0.42640(12) 1.0845(4) 0.12643(10) 0.0286(4) Uani 1 1 d . . .
H14 H 0.4538(14) 1.193(5) 0.0832(13) 0.034 Uiso 1 1 d . . .
C15 C 0.33206(12) 1.0795(4) 0.13720(11) 0.0285(4) Uani 1 1 d . . .
H15 H 0.2787(14) 1.184(6) 0.1031(13) 0.034 Uiso 1 1 d . . .
C16 C 0.33567(11) 0.8922(4) 0.20587(10) 0.0263(4) Uani 1 1 d . . .
H16 H 0.2881(14) 0.834(5) 0.2323(13) 0.032 Uiso 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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
N1 C6 1.327(2) . ?
N1 C2 1.329(2) . ?
C2 N3 1.331(2) . ?
C2 N7 1.397(2) . ?
N3 C4 1.338(2) . ?
C4 N5 1.331(2) . ?
C4 H4 0.95(2) . ?
N5 C6 1.338(2) . ?
C6 N12 1.399(2) . ?
N7 C11 1.364(2) . ?
N7 N8 1.3717(19) . ?
N8 C9 1.321(2) . ?
C9 C10 1.411(2) . ?
C9 H9 0.94(2) . ?
C10 C11 1.355(2) . ?
C10 H10 0.93(2) . ?
C11 H11 0.94(2) . ?
N12 N13 1.3692(19) . ?
N12 C16 1.372(2) . ?
N13 C14 1.323(2) . ?
C14 C15 1.410(2) . ?
C14 H14 0.99(2) . ?
C15 C16 1.356(2) . ?
C15 H15 0.94(2) . ?
C16 H16 0.92(2) . ?

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
C6 N1 C2 112.58(13) . . ?
N1 C2 N3 127.52(15) . . ?
N1 C2 N7 115.07(13) . . ?
N3 C2 N7 117.40(15) . . ?
C2 N3 C4 113.11(15) . . ?
N5 C4 N3 126.24(14) . . ?
N5 C4 H4 118.5(12) . . ?
N3 C4 H4 115.2(12) . . ?
C4 N5 C6 113.26(13) . . ?
N1 C6 N5 127.26(15) . . ?
N1 C6 N12 117.16(14) . . ?
N5 C6 N12 115.59(13) . . ?
C11 N7 N8 112.10(13) . . ?
C11 N7 C2 126.54(14) . . ?
N8 N7 C2 121.34(13) . . ?
C9 N8 N7 103.24(13) . . ?
N8 C9 C10 113.02(15) . . ?
N8 C9 H9 119.3(13) . . ?
C10 C9 H9 127.7(13) . . ?
C11 C10 C9 104.52(14) . . ?
C11 C10 H10 126.4(13) . . ?
C9 C10 H10 129.1(13) . . ?
C10 C11 N7 107.12(15) . . ?
C10 C11 H11 133.6(12) . . ?
N7 C11 H11 119.3(12) . . ?
N13 N12 C16 111.82(13) . . ?
N13 N12 C6 121.45(13) . . ?
C16 N12 C6 126.68(14) . . ?
C14 N13 N12 103.81(13) . . ?
N13 C14 C15 112.56(15) . . ?
N13 C14 H14 117.0(12) . . ?
C15 C14 H14 130.5(12) . . ?
C16 C15 C14 104.99(15) . . ?
C16 C15 H15 128.4(13) . . ?
C14 C15 H15 126.6(13) . . ?
C15 C16 N12 106.82(14) . . ?
C15 C16 H16 130.4(13) . . ?
N12 C16 H16 122.8(13) . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        72.00
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.059
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Nitromethane/diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic66meoh
_database_code_depnum_ccdc_archive 'CCDC 1569525'
_audit_update_record             
;
2018-01-08 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'catena-[2,4,6-tri(pyrazol-1-yl)-1,3,5-triazine](methanol)silver(I) tetrafluoroborate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H13 Ag N9 O, B F4'
_chemical_formula_sum            'C13 H13 Ag B F4 N9 O'
_chemical_formula_weight         506.00

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'
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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4505(4)
_cell_length_b                   13.9523(4)
_cell_length_c                   16.3341(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3521.14(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8383
_cell_measurement_theta_min      5.03
_cell_measurement_theta_max      73.61

_exptl_crystal_description       lath
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_absorpt_coefficient_mu    9.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20146
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         5.06
_diffrn_reflns_theta_max         73.71
_reflns_number_total             3515
_reflns_number_gt                3105
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'local program'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 No disorder is present in the model, and no restraints were applied to the
 refinement. All non-H atoms were refined anisotropically, and C-bound 
 H atoms were placed in calculated positions and refined using a riding 
 model. The O-bound H atom was located in the Fourier map and allowed to 
 refine, with Uiso constrained to 1.5xUeq of the corresponding O atom. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0310P)²+3.6971P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3515
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0656
_refine_ls_wR_factor_gt          0.0629
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.712207(12) 0.481172(14) 0.762393(11) 0.02238(7) Uani 1 1 d . . .
N2 N 0.56613(14) 0.50323(14) 0.70580(13) 0.0168(4) Uani 1 1 d . . .
C3 C 0.55995(16) 0.54943(18) 0.63492(15) 0.0168(5) Uani 1 1 d . . .
N4 N 0.48782(14) 0.57250(15) 0.59589(13) 0.0176(4) Uani 1 1 d . . .
C5 C 0.41670(16) 0.54580(17) 0.63564(15) 0.0163(5) Uani 1 1 d . . .
N6 N 0.41164(14) 0.49889(14) 0.70624(13) 0.0165(4) Uani 1 1 d . . .
C7 C 0.48981(16) 0.47935(17) 0.73755(14) 0.0158(5) Uani 1 1 d . . .
N8 N 0.63680(13) 0.57541(15) 0.59659(13) 0.0169(4) Uani 1 1 d . . .
N9 N 0.71536(14) 0.55861(16) 0.63253(13) 0.0196(4) Uani 1 1 d . . .
C10 C 0.77260(17) 0.5911(2) 0.57912(17) 0.0228(5) Uani 1 1 d . . .
H10 H 0.8335 0.5895 0.5872 0.027 Uiso 1 1 calc R . .
C11 C 0.73180(17) 0.62879(18) 0.50823(16) 0.0209(5) Uani 1 1 d . . .
H11 H 0.7591 0.6558 0.4615 0.025 Uiso 1 1 calc R . .
C12 C 0.64561(17) 0.61812(18) 0.52121(15) 0.0189(5) Uani 1 1 d . . .
H12 H 0.6002 0.6366 0.4853 0.023 Uiso 1 1 calc R . .
N13 N 0.49193(13) 0.42839(15) 0.81013(12) 0.0171(4) Uani 1 1 d . . .
N14 N 0.56925(14) 0.41237(17) 0.84948(14) 0.0228(5) Uani 1 1 d . . .
C15 C 0.54662(18) 0.3636(2) 0.91530(17) 0.0249(6) Uani 1 1 d . . .
H15 H 0.5865 0.3422 0.9556 0.030 Uiso 1 1 calc R . .
C16 C 0.45676(17) 0.3466(2) 0.91932(16) 0.0225(5) Uani 1 1 d . . .
H16 H 0.4260 0.3131 0.9607 0.027 Uiso 1 1 calc R . .
C17 C 0.42380(17) 0.38868(19) 0.85131(16) 0.0201(5) Uani 1 1 d . . .
H17 H 0.3647 0.3902 0.8353 0.024 Uiso 1 1 calc R . .
N18 N 0.34027(14) 0.57145(15) 0.59545(12) 0.0169(4) Uani 1 1 d . . .
N19 N 0.25927(14) 0.55017(15) 0.62373(12) 0.0170(4) Uani 1 1 d . . .
C20 C 0.20600(17) 0.58528(19) 0.56787(16) 0.0206(5) Uani 1 1 d . . .
H20 H 0.1447 0.5815 0.5710 0.025 Uiso 1 1 calc R . .
C21 C 0.25173(17) 0.62915(18) 0.50299(15) 0.0204(5) Uani 1 1 d . . .
H21 H 0.2279 0.6591 0.4558 0.024 Uiso 1 1 calc R . .
C22 C 0.33693(17) 0.61959(18) 0.52221(15) 0.0197(5) Uani 1 1 d . . .
H22 H 0.3848 0.6419 0.4910 0.024 Uiso 1 1 calc R . .
O23 O 0.73309(14) 0.32202(14) 0.71246(12) 0.0256(4) Uani 1 1 d . . .
H23 H 0.687(3) 0.308(3) 0.693(2) 0.038 Uiso 1 1 d . . .
C24 C 0.7528(3) 0.2541(2) 0.7745(2) 0.0422(8) Uani 1 1 d . . .
H24A H 0.8078 0.2713 0.8006 0.063 Uiso 1 1 calc R . .
H24B H 0.7577 0.1902 0.7500 0.063 Uiso 1 1 calc R . .
H24C H 0.7066 0.2540 0.8156 0.063 Uiso 1 1 calc R . .
B25 B 0.5151(2) 0.2228(2) 0.65246(19) 0.0238(6) Uani 1 1 d . . .
F26 F 0.50719(14) 0.13373(14) 0.61748(12) 0.0456(5) Uani 1 1 d . . .
F27 F 0.44970(18) 0.2820(2) 0.62689(17) 0.0795(9) Uani 1 1 d . . .
F28 F 0.59380(14) 0.26185(16) 0.62378(13) 0.0526(6) Uani 1 1 d . . .
F29 F 0.51742(17) 0.21567(15) 0.73571(11) 0.0507(5) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N19 2.217(2) 6_657 ?
Ag1 N9 2.381(2) . ?
Ag1 O23 2.387(2) . ?
Ag1 N2 2.458(2) . ?
Ag1 N14 2.797(2) . ?
N2 C3 1.328(3) . ?
N2 C7 1.331(3) . ?
C3 N4 1.324(3) . ?
C3 N8 1.390(3) . ?
N4 C5 1.330(3) . ?
C5 N6 1.328(3) . ?
C5 N18 1.398(3) . ?
N6 C7 1.340(3) . ?
C7 N13 1.383(3) . ?
N8 N9 1.368(3) . ?
N8 C12 1.375(3) . ?
N9 C10 1.323(3) . ?
C10 C11 1.419(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.357(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
N13 C17 1.367(3) . ?
N13 N14 1.375(3) . ?
N14 C15 1.320(4) . ?
C15 C16 1.410(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.356(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
N18 N19 1.367(3) . ?
N18 C22 1.373(3) . ?
N19 C20 1.323(3) . ?
N19 Ag1 2.217(2) 6_557 ?
C20 C21 1.413(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.360(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
O23 C24 1.420(4) . ?
O23 H23 0.80(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
B25 F29 1.364(4) . ?
B25 F27 1.370(4) . ?
B25 F26 1.374(4) . ?
B25 F28 1.412(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
N19 Ag1 N9 122.93(8) 6_657 . ?
N19 Ag1 O23 130.25(7) 6_657 . ?
N9 Ag1 O23 96.60(7) . . ?
N19 Ag1 N2 124.21(7) 6_657 . ?
N9 Ag1 N2 68.10(7) . . ?
O23 Ag1 N2 96.43(7) . . ?
N19 Ag1 N14 88.93(7) 6_657 . ?
N9 Ag1 N14 128.68(7) . . ?
O23 Ag1 N14 87.78(7) . . ?
N2 Ag1 N14 60.61(7) . . ?
C3 N2 C7 113.4(2) . . ?
C3 N2 Ag1 117.03(16) . . ?
C7 N2 Ag1 129.47(16) . . ?
N4 C3 N2 126.7(2) . . ?
N4 C3 N8 116.0(2) . . ?
N2 C3 N8 117.2(2) . . ?
C3 N4 C5 113.1(2) . . ?
N6 C5 N4 127.6(2) . . ?
N6 C5 N18 119.0(2) . . ?
N4 C5 N18 113.4(2) . . ?
C5 N6 C7 112.2(2) . . ?
N2 C7 N6 126.8(2) . . ?
N2 C7 N13 116.2(2) . . ?
N6 C7 N13 117.0(2) . . ?
N9 N8 C12 111.8(2) . . ?
N9 N8 C3 121.3(2) . . ?
C12 N8 C3 126.9(2) . . ?
C10 N9 N8 104.6(2) . . ?
C10 N9 Ag1 139.20(18) . . ?
N8 N9 Ag1 116.21(15) . . ?
N9 C10 C11 111.6(2) . . ?
N9 C10 H10 124.2 . . ?
C11 C10 H10 124.2 . . ?
C12 C11 C10 105.5(2) . . ?
C12 C11 H11 127.2 . . ?
C10 C11 H11 127.2 . . ?
C11 C12 N8 106.5(2) . . ?
C11 C12 H12 126.7 . . ?
N8 C12 H12 126.7 . . ?
C17 N13 N14 111.9(2) . . ?
C17 N13 C7 127.7(2) . . ?
N14 N13 C7 120.3(2) . . ?
C15 N14 N13 103.6(2) . . ?
C15 N14 Ag1 143.18(18) . . ?
N13 N14 Ag1 113.12(15) . . ?
N14 C15 C16 112.7(2) . . ?
N14 C15 H15 123.7 . . ?
C16 C15 H15 123.7 . . ?
C17 C16 C15 105.0(2) . . ?
C17 C16 H16 127.5 . . ?
C15 C16 H16 127.5 . . ?
C16 C17 N13 106.8(2) . . ?
C16 C17 H17 126.6 . . ?
N13 C17 H17 126.6 . . ?
N19 N18 C22 111.5(2) . . ?
N19 N18 C5 124.0(2) . . ?
C22 N18 C5 124.5(2) . . ?
C20 N19 N18 104.8(2) . . ?
C20 N19 Ag1 122.37(17) . 6_557 ?
N18 N19 Ag1 132.70(16) . 6_557 ?
N19 C20 C21 111.5(2) . . ?
N19 C20 H20 124.2 . . ?
C21 C20 H20 124.2 . . ?
C22 C21 C20 105.6(2) . . ?
C22 C21 H21 127.2 . . ?
C20 C21 H21 127.2 . . ?
C21 C22 N18 106.6(2) . . ?
C21 C22 H22 126.7 . . ?
N18 C22 H22 126.7 . . ?
C24 O23 Ag1 113.95(18) . . ?
C24 O23 H23 109(3) . . ?
Ag1 O23 H23 104(3) . . ?
O23 C24 H24A 109.5 . . ?
O23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F29 B25 F27 111.6(3) . . ?
F29 B25 F26 110.5(3) . . ?
F27 B25 F26 110.7(3) . . ?
F29 B25 F28 109.6(3) . . ?
F27 B25 F28 107.6(3) . . ?
F26 B25 F28 106.7(3) . . ?

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
O23 H23 F28 0.80(4) 1.94(4) 2.727(3) 166(4) .

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        72.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.074
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol/diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic1-643b
_database_code_depnum_ccdc_archive 'CCDC 1569519'
_audit_update_record             
;
2018-01-08 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'Bis[2,4,6-tri(pyrazolyl-1-yl)pyridine]bis(acetonitrile)disilver(I) ditetrafluoroborate bis-acetonitrile solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H28 Ag2 N16, 2(B F4), 2(C2 H3 N)'
_chemical_formula_sum            'C36 H34 Ag2 B2 F8 N18'
_chemical_formula_weight         1108.17

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'
N N 0.0311 0.0180 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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'

_cell_length_a                   12.0945(3)
_cell_length_b                   6.8744(2)
_cell_length_c                   26.4084(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.926(2)
_cell_angle_gamma                90.00
_cell_volume                     2190.51(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4310
_cell_measurement_theta_min      4.74
_cell_measurement_theta_max      73.6

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
_exptl_absorpt_coefficient_mu    7.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.274
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8334
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         73.88
_reflns_number_total             4291
_reflns_number_gt                3686
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'local program'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The asymmetric unit contains half a formula unit, with the dimeric 
 molecule spanning a crystallographic inversion centre. The unique BF₄⁻
 ion is disordered about three equally populated sites, which were modelled 
 using the refined restraints B---F = 1.38(2) and F---F = 2.25(2) Å. The
 unique acetonitrile molecule is also disordered and was refined over two 
 orientations, whose occupancy ratio refined to 0.64:0.36. These were 
 refined using fixed restraints C---C = 1.48(2), C---N = 1.15(2) and 
 1,3-C...C = 2.6(2) Å. The minor solvent disorder site deviates 
 significantly from linearity. 

 All fully occupied non-H atoms were refined anisotropically, and H atoms
 were placed in calculated positions and refined using a riding molecule.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0922P)²+2.3992P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4291
_refine_ls_number_parameters     315
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1615
_refine_ls_wR_factor_gt          0.1534
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.38168(3) 0.18084(6) 0.401437(13) 0.06174(18) Uani 1 1 d . . .
N2 N 0.4331(3) 0.2318(5) 0.49163(13) 0.0373(7) Uani 1 1 d . . .
C3 C 0.3559(3) 0.2532(6) 0.52446(16) 0.0382(8) Uani 1 1 d . . .
C4 C 0.3774(4) 0.3030(6) 0.57521(17) 0.0400(9) Uani 1 1 d . . .
H4 H 0.3201 0.3136 0.5979 0.048 Uiso 1 1 calc R . .
C5 C 0.4886(4) 0.3367(6) 0.59067(16) 0.0387(8) Uani 1 1 d . . .
C6 C 0.5716(4) 0.3129(6) 0.55740(16) 0.0382(8) Uani 1 1 d . . .
H6 H 0.6476 0.3309 0.5679 0.046 Uiso 1 1 calc R . .
C7 C 0.5373(3) 0.2613(6) 0.50812(16) 0.0371(8) Uani 1 1 d . . .
N8 N 0.2463(3) 0.2258(6) 0.50452(14) 0.0431(8) Uani 1 1 d . . .
N9 N 0.2259(4) 0.1571(6) 0.45639(16) 0.0530(10) Uani 1 1 d . . .
C10 C 0.1174(5) 0.1449(9) 0.4504(2) 0.0618(14) Uani 1 1 d . . .
H10 H 0.0783 0.1010 0.4202 0.074 Uiso 1 1 calc R . .
C11 C 0.0664(4) 0.2035(9) 0.4934(2) 0.0634(14) Uani 1 1 d . . .
H11 H -0.0109 0.2072 0.4977 0.076 Uiso 1 1 calc R . .
C12 C 0.1499(4) 0.2547(8) 0.5280(2) 0.0520(11) Uani 1 1 d . . .
H12 H 0.1429 0.3008 0.5615 0.062 Uiso 1 1 calc R . .
N13 N 0.6156(3) 0.2377(5) 0.47087(13) 0.0390(7) Uani 1 1 d . . .
N14 N 0.5789(3) 0.2006(6) 0.42193(15) 0.0458(8) Uani 1 1 d . . .
C15 C 0.6701(5) 0.1959(7) 0.3969(2) 0.0542(12) Uani 1 1 d . . .
H15 H 0.6709 0.1726 0.3615 0.065 Uiso 1 1 calc R . .
C16 C 0.7652(4) 0.2293(9) 0.4291(2) 0.0579(12) Uani 1 1 d . . .
H16 H 0.8399 0.2329 0.4202 0.069 Uiso 1 1 calc R . .
C17 C 0.7273(4) 0.2555(8) 0.47560(19) 0.0499(10) Uani 1 1 d . . .
H17 H 0.7712 0.2816 0.5061 0.060 Uiso 1 1 calc R . .
N18 N 0.5161(3) 0.3944(6) 0.64095(14) 0.0436(8) Uani 1 1 d . . .
N19 N 0.6054(3) 0.5095(6) 0.65211(15) 0.0500(9) Uani 1 1 d . . .
C20 C 0.6085(5) 0.5322(8) 0.70162(18) 0.0574(12) Uani 1 1 d . . .
H20 H 0.6635 0.6057 0.7205 0.069 Uiso 1 1 calc R . .
C21 C 0.5220(5) 0.4364(9) 0.72308(19) 0.0641(14) Uani 1 1 d . . .
H21 H 0.5069 0.4327 0.7579 0.077 Uiso 1 1 calc R . .
C22 C 0.4636(5) 0.3487(8) 0.68347(19) 0.0562(12) Uani 1 1 d . . .
H22 H 0.3990 0.2711 0.6851 0.067 Uiso 1 1 calc R . .
N23 N 0.3118(5) 0.0055(8) 0.3348(2) 0.0756(14) Uani 1 1 d . . .
C24 C 0.2584(5) -0.0524(9) 0.3025(2) 0.0644(14) Uani 1 1 d . . .
C25 C 0.1894(8) -0.1281(12) 0.2585(3) 0.098(3) Uani 1 1 d . . .
H25A H 0.2090 -0.0613 0.2276 0.147 Uiso 1 1 calc R . .
H25B H 0.1110 -0.1053 0.2637 0.147 Uiso 1 1 calc R . .
H25C H 0.2024 -0.2681 0.2551 0.147 Uiso 1 1 calc R . .
B26A B 0.8538(13) 0.608(3) 0.8185(6) 0.045(12) Uiso 0.34 1 d PD A 1
F27A F 0.8519(11) 0.7663(19) 0.8510(5) 0.073(3) Uiso 0.34 1 d PD A 1
F28A F 0.7431(7) 0.5475(15) 0.8072(4) 0.046(2) Uiso 0.34 1 d PD A 1
F29A F 0.8984(12) 0.656(2) 0.7735(4) 0.067(3) Uiso 0.34 1 d PD A 1
F30A F 0.9104(10) 0.4548(18) 0.8397(5) 0.081(3) Uiso 0.34 1 d PD A 1
B26B B 0.8603(13) 0.652(3) 0.8194(6) 0.049(9) Uiso 0.33 1 d PD B 2
F27B F 0.8294(10) 0.8229(16) 0.8431(4) 0.056(3) Uiso 0.33 1 d PD B 2
F28B F 0.7634(12) 0.572(3) 0.7974(6) 0.098(6) Uiso 0.33 1 d PD B 2
F29B F 0.9327(10) 0.6985(18) 0.7839(4) 0.067(3) Uiso 0.33 1 d PD B 2
F30B F 0.9129(10) 0.5215(19) 0.8541(5) 0.070(3) Uiso 0.33 1 d PD B 2
B26C B 0.8570(16) 0.625(3) 0.8164(7) 0.06(2) Uiso 0.33 1 d PD C 3
F27C F 0.8084(13) 0.764(2) 0.8453(5) 0.081(4) Uiso 0.33 1 d PD C 3
F28C F 0.7786(13) 0.480(2) 0.8054(6) 0.104(5) Uiso 0.33 1 d PD C 3
F29C F 0.8807(12) 0.713(2) 0.7710(5) 0.078(4) Uiso 0.33 1 d PD C 3
F30C F 0.9478(12) 0.546(2) 0.8422(6) 0.105(5) Uiso 0.33 1 d PD C 3
C31A C 0.9231(10) 0.5539(17) 0.6639(4) 0.072(3) Uiso 0.64 1 d PD D 1
H31A H 0.8680 0.5331 0.6889 0.108 Uiso 0.64 1 calc PR D 1
H31B H 0.9231 0.6912 0.6540 0.108 Uiso 0.64 1 calc PR D 1
H31C H 0.9967 0.5180 0.6788 0.108 Uiso 0.64 1 calc PR D 1
C32A C 0.8961(12) 0.436(2) 0.6201(5) 0.066(4) Uiso 0.64 1 d PD D 1
N33A N 0.8671(10) 0.3543(16) 0.5847(4) 0.088(3) Uiso 0.64 1 d PD D 1
C31B C 0.964(2) 0.575(4) 0.6569(9) 0.094(7) Uiso 0.36 1 d PD E 2
H31D H 0.9168 0.6888 0.6610 0.141 Uiso 0.36 1 calc PR E 2
H31E H 1.0384 0.6190 0.6489 0.141 Uiso 0.36 1 calc PR E 2
H31F H 0.9701 0.5000 0.6885 0.141 Uiso 0.36 1 calc PR E 2
C32B C 0.9152(19) 0.450(3) 0.6143(8) 0.064(7) Uiso 0.36 1 d PD E 2
N33B N 0.8429(18) 0.326(3) 0.6082(10) 0.103(6) Uiso 0.36 1 d PD E 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N23 2.250(5) . ?
Ag1 N14 2.414(4) . ?
Ag1 N2 2.445(3) . ?
Ag1 N9 2.461(5) . ?
Ag1 N19 2.566(4) 3_666 ?
N2 C7 1.320(5) . ?
N2 C3 1.325(6) . ?
C3 C4 1.391(6) . ?
C3 N8 1.404(6) . ?
C4 C5 1.398(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(6) . ?
C5 N18 1.404(5) . ?
C6 C7 1.385(6) . ?
C6 H6 0.9500 . ?
C7 N13 1.421(5) . ?
N8 N9 1.363(6) . ?
N8 C12 1.372(6) . ?
N9 C10 1.314(7) . ?
C10 C11 1.387(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.362(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
N13 C17 1.355(6) . ?
N13 N14 1.361(5) . ?
N14 C15 1.324(7) . ?
C15 C16 1.403(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.350(7) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
N18 N19 1.355(6) . ?
N18 C22 1.364(6) . ?
N19 C20 1.315(6) . ?
N19 Ag1 2.566(4) 3_666 ?
C20 C21 1.389(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.362(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
N23 C24 1.107(7) . ?
C24 C25 1.477(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
B26A F30A 1.354(16) . ?
B26A F29A 1.378(16) . ?
B26A F27A 1.389(15) . ?
B26A F28A 1.414(15) . ?
B26B F29B 1.363(16) . ?
B26B F28B 1.385(16) . ?
B26B F27B 1.392(17) . ?
B26B F30B 1.405(15) . ?
B26C F30C 1.365(17) . ?
B26C F27C 1.380(17) . ?
B26C F29C 1.388(17) . ?
B26C F28C 1.393(18) . ?
C31A C32A 1.431(12) . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A N33A 1.128(12) . ?
C31B C32B 1.510(16) . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B N33B 1.220(17) . ?

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
N23 Ag1 N14 121.21(19) . . ?
N23 Ag1 N2 153.60(18) . . ?
N14 Ag1 N2 65.92(12) . . ?
N23 Ag1 N9 99.44(19) . . ?
N14 Ag1 N9 131.02(13) . . ?
N2 Ag1 N9 65.74(12) . . ?
N23 Ag1 N19 92.70(18) . 3_666 ?
N14 Ag1 N19 88.88(13) . 3_666 ?
N2 Ag1 N19 113.38(12) . 3_666 ?
N9 Ag1 N19 117.25(14) . 3_666 ?
C7 N2 C3 117.8(4) . . ?
C7 N2 Ag1 121.1(3) . . ?
C3 N2 Ag1 120.6(3) . . ?
N2 C3 C4 124.4(4) . . ?
N2 C3 N8 115.4(4) . . ?
C4 C3 N8 120.2(4) . . ?
C3 C4 C5 115.8(4) . . ?
C3 C4 H4 122.1 . . ?
C5 C4 H4 122.1 . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 N18 119.8(4) . . ?
C4 C5 N18 118.9(4) . . ?
C7 C6 C5 116.2(4) . . ?
C7 C6 H6 121.9 . . ?
C5 C6 H6 121.9 . . ?
N2 C7 C6 124.5(4) . . ?
N2 C7 N13 114.8(4) . . ?
C6 C7 N13 120.6(4) . . ?
N9 N8 C12 111.5(4) . . ?
N9 N8 C3 120.2(4) . . ?
C12 N8 C3 128.3(4) . . ?
C10 N9 N8 104.5(5) . . ?
C10 N9 Ag1 137.1(4) . . ?
N8 N9 Ag1 115.4(3) . . ?
N9 C10 C11 112.3(5) . . ?
N9 C10 H10 123.8 . . ?
C11 C10 H10 123.8 . . ?
C12 C11 C10 105.9(5) . . ?
C12 C11 H11 127.1 . . ?
C10 C11 H11 127.1 . . ?
C11 C12 N8 105.9(5) . . ?
C11 C12 H12 127.1 . . ?
N8 C12 H12 127.1 . . ?
C17 N13 N14 111.3(4) . . ?
C17 N13 C7 129.3(4) . . ?
N14 N13 C7 119.3(4) . . ?
C15 N14 N13 104.5(4) . . ?
C15 N14 Ag1 137.0(4) . . ?
N13 N14 Ag1 118.4(3) . . ?
N14 C15 C16 111.7(5) . . ?
N14 C15 H15 124.2 . . ?
C16 C15 H15 124.2 . . ?
C17 C16 C15 105.0(4) . . ?
C17 C16 H16 127.5 . . ?
C15 C16 H16 127.5 . . ?
C16 C17 N13 107.6(5) . . ?
C16 C17 H17 126.2 . . ?
N13 C17 H17 126.2 . . ?
N19 N18 C22 111.4(4) . . ?
N19 N18 C5 120.3(4) . . ?
C22 N18 C5 128.3(4) . . ?
C20 N19 N18 104.7(4) . . ?
C20 N19 Ag1 116.8(3) . 3_666 ?
N18 N19 Ag1 116.2(3) . 3_666 ?
N19 C20 C21 112.3(5) . . ?
N19 C20 H20 123.9 . . ?
C21 C20 H20 123.9 . . ?
C22 C21 C20 105.2(5) . . ?
C22 C21 H21 127.4 . . ?
C20 C21 H21 127.4 . . ?
C21 C22 N18 106.5(5) . . ?
C21 C22 H22 126.7 . . ?
N18 C22 H22 126.7 . . ?
C24 N23 Ag1 164.3(6) . . ?
N23 C24 C25 178.5(8) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
F30A B26A F29A 109.0(12) . . ?
F30A B26A F27A 112.5(13) . . ?
F29A B26A F27A 111.6(14) . . ?
F30A B26A F28A 107.8(13) . . ?
F29A B26A F28A 108.0(12) . . ?
F27A B26A F28A 107.7(12) . . ?
F29B B26B F28B 111.7(14) . . ?
F29B B26B F27B 108.6(13) . . ?
F28B B26B F27B 106.1(13) . . ?
F29B B26B F30B 108.3(12) . . ?
F28B B26B F30B 110.5(14) . . ?
F27B B26B F30B 111.6(13) . . ?
F30C B26C F27C 110.9(15) . . ?
F30C B26C F29C 113.4(15) . . ?
F27C B26C F29C 107.3(14) . . ?
F30C B26C F28C 109.4(15) . . ?
F27C B26C F28C 107.6(15) . . ?
F29C B26C F28C 108.0(15) . . ?
N33A C32A C31A 173.9(16) . . ?
C32B C31B H31D 109.5 . . ?
C32B C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C32B C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
N33B C32B C31B 138(2) . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        72.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.135
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic65agnm
_database_code_depnum_ccdc_archive 'CCDC 1569521'
_audit_update_record             
;
2018-01-08 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'Bis[2,4,6-tri(pyrazolyl-1-yl)pyridine]disilver(I) ditetrafluoroborate nitromethane (0.5/0.3) solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H22 Ag2 N14, 2(B F4), 0.3(C H3 N O2)'
_chemical_formula_sum            'C28.30 H22.90 Ag2 B2 F8 N14.30 O0.60'
_chemical_formula_weight         962.27

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'
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'
Ag Ag 0.1306 4.2820 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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'

_cell_length_a                   25.2916(6)
_cell_length_b                   11.6686(3)
_cell_length_c                   23.1019(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.719(2)
_cell_angle_gamma                90.00
_cell_volume                     6814.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9502
_cell_measurement_theta_min      4.14
_cell_measurement_theta_max      73.55

_exptl_crystal_description       'rectangular prism'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3789
_exptl_absorpt_coefficient_mu    10.059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            29229
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.83
_diffrn_reflns_theta_max         73.82
_reflns_number_total             13111
_reflns_number_gt                10345
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'local program'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The asymmetric unit contains two formula units. That is two dimeric 
 cations; four BF₄⁻ ions and one partial nitromethane molecule all lying 
 on general crystallographic sites. The complex molecules associate into 1D 
 chains parallel to the unit cell b direction, through unsupported Ag...Ag
 interactions.

 Three uncoordinated pyrazolyl groups are disordered over two orientations.
 Rings N42-C46 and N63-C67 were modelled over equally occupied sites, with 
 the former sharing a common wholly occupied atom N43; while ring N84-C88 
 was refined over two orientations whose occupancies refined to 0.60:0.40. 
 The latter disorder may be connected to the partial occupancy of the 
 nitromethane molecule, which is next to the disordered pyrazolyl ring 
 in the lattice. The solvent molecule also refined with occupancy 0.6 in 
 the final least squares cycles. No restraints were applied to any of the 
 disordered residues in the model, except for an anti-bumping restraint 
 between a pair of H atoms on two of the disordered pyrazole groups.

 All crystallographically ordered non-H atoms in the model were refined
 anisotropically, and H atoms were placed in calculated positions and
 refined using a riding model. There are nine residual Fourier peaks
 of between 1.0-2.0 e.Å⁻³, all except one of them 0.8-0.9 Å 
 from an Ag atom.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0663P)²+28.9255P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13111
_refine_ls_number_parameters     976
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0540
_refine_ls_wR_factor_ref         0.1513
_refine_ls_wR_factor_gt          0.1409
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.757565(17) 0.12804(3) 0.67584(2) 0.03379(12) Uani 1 1 d . . .
Ag2 Ag 0.751617(19) 0.37410(3) 0.694754(18) 0.03489(12) Uani 1 1 d . . .
Ag3 Ag 0.782133(19) 0.61951(4) 0.666538(18) 0.03435(12) Uani 1 1 d . . .
Ag4 Ag 0.772303(17) 0.86722(3) 0.676447(19) 0.03328(12) Uani 1 1 d . . .
N5 N 0.69293(19) 0.2412(4) 0.7567(2) 0.0300(10) Uani 1 1 d . . .
C6 C 0.6454(2) 0.1965(5) 0.7441(2) 0.0314(12) Uani 1 1 d . . .
C7 C 0.6062(2) 0.1787(5) 0.7832(3) 0.0330(13) Uani 1 1 d . . .
H7 H 0.5735 0.1437 0.7722 0.040 Uiso 1 1 calc R . .
C8 C 0.6171(2) 0.2148(5) 0.8399(3) 0.0327(13) Uani 1 1 d . . .
C9 C 0.6659(2) 0.2629(5) 0.8549(3) 0.0331(13) Uani 1 1 d . . .
H9 H 0.6738 0.2895 0.8930 0.040 Uiso 1 1 calc R . .
C10 C 0.7024(2) 0.2703(5) 0.8115(2) 0.0290(12) Uani 1 1 d . . .
N11 N 0.6354(2) 0.1675(5) 0.6852(2) 0.0361(11) Uani 1 1 d . . .
N12 N 0.6749(2) 0.1318(4) 0.6507(2) 0.0362(11) Uani 1 1 d . . .
C13 C 0.6514(3) 0.1067(7) 0.6002(3) 0.0481(17) Uani 1 1 d . . .
H13 H 0.6692 0.0786 0.5674 0.058 Uiso 1 1 calc R . .
C14 C 0.5970(3) 0.1270(8) 0.6016(3) 0.060(2) Uani 1 1 d . . .
H14 H 0.5716 0.1167 0.5709 0.072 Uiso 1 1 calc R . .
C15 C 0.5882(3) 0.1650(8) 0.6566(3) 0.0532(19) Uani 1 1 d . . .
H15 H 0.5550 0.1856 0.6718 0.064 Uiso 1 1 calc R . .
N16 N 0.7540(2) 0.3116(4) 0.8247(2) 0.0312(10) Uani 1 1 d . . .
N17 N 0.7847(2) 0.3557(4) 0.7823(2) 0.0320(10) Uani 1 1 d . . .
C18 C 0.8316(2) 0.3759(5) 0.8083(3) 0.0378(14) Uani 1 1 d . . .
H18 H 0.8611 0.4072 0.7894 0.045 Uiso 1 1 calc R . .
C19 C 0.8317(3) 0.3455(6) 0.8666(3) 0.0437(15) Uani 1 1 d . . .
H19 H 0.8601 0.3515 0.8942 0.052 Uiso 1 1 calc R . .
C20 C 0.7820(3) 0.3055(6) 0.8752(3) 0.0403(14) Uani 1 1 d . . .
H20 H 0.7692 0.2778 0.9108 0.048 Uiso 1 1 calc R . .
N21 N 0.5779(2) 0.2030(5) 0.8810(2) 0.0381(12) Uani 1 1 d . . .
N22 N 0.5286(3) 0.1559(8) 0.8735(4) 0.080(3) Uani 1 1 d . . .
C23 C 0.5057(3) 0.1613(8) 0.9267(4) 0.060(2) Uani 1 1 d . . .
H23 H 0.4720 0.1330 0.9367 0.072 Uiso 1 1 calc R . .
C24 C 0.5420(3) 0.2162(9) 0.9622(3) 0.065(2) Uani 1 1 d . . .
H24 H 0.5363 0.2335 1.0017 0.078 Uiso 1 1 calc R . .
C25 C 0.5859(3) 0.2423(8) 0.9354(3) 0.054(2) Uani 1 1 d . . .
H25 H 0.6163 0.2804 0.9510 0.065 Uiso 1 1 calc R . .
N26 N 0.8042(2) 0.2966(4) 0.6110(2) 0.0298(10) Uani 1 1 d . . .
C27 C 0.8558(3) 0.2712(5) 0.6140(3) 0.0362(13) Uani 1 1 d . . .
C28 C 0.8905(3) 0.2970(7) 0.5707(3) 0.0513(19) Uani 1 1 d . A .
H28 H 0.9271 0.2801 0.5752 0.062 Uiso 1 1 calc R . .
C29 C 0.8703(3) 0.3478(7) 0.5211(3) 0.0515(19) Uani 1 1 d . . .
C30 C 0.8168(3) 0.3746(5) 0.5154(3) 0.0357(13) Uani 1 1 d . A .
H30 H 0.8019 0.4090 0.4814 0.043 Uiso 1 1 calc R . .
C31 C 0.7866(2) 0.3480(5) 0.5623(3) 0.0302(12) Uani 1 1 d . . .
N32 N 0.8737(2) 0.2142(4) 0.6647(2) 0.0332(11) Uani 1 1 d . . .
N33 N 0.8396(2) 0.1565(4) 0.6990(2) 0.0336(11) Uani 1 1 d . . .
C34 C 0.8692(3) 0.1198(5) 0.7439(3) 0.0362(13) Uani 1 1 d . . .
H34 H 0.8561 0.0768 0.7753 0.043 Uiso 1 1 calc R . .
C35 C 0.9219(3) 0.1524(6) 0.7390(3) 0.0425(15) Uani 1 1 d . . .
H35 H 0.9505 0.1362 0.7653 0.051 Uiso 1 1 calc R . .
C36 C 0.9236(3) 0.2120(6) 0.6888(3) 0.0425(15) Uani 1 1 d . . .
H36 H 0.9541 0.2462 0.6731 0.051 Uiso 1 1 calc R . .
N37 N 0.7324(2) 0.3785(4) 0.5616(2) 0.0334(11) Uani 1 1 d . A .
N38 N 0.7088(2) 0.4069(4) 0.6121(2) 0.0354(11) Uani 1 1 d . . .
C39 C 0.6593(3) 0.4327(6) 0.5965(3) 0.0408(15) Uani 1 1 d . A .
H39 H 0.6330 0.4553 0.6227 0.049 Uiso 1 1 calc R . .
C40 C 0.6507(3) 0.4227(6) 0.5370(3) 0.0454(16) Uani 1 1 d . . .
H40 H 0.6188 0.4370 0.5154 0.055 Uiso 1 1 calc R A .
C41 C 0.6980(3) 0.3878(6) 0.5163(3) 0.0414(15) Uani 1 1 d . A .
H41 H 0.7053 0.3728 0.4769 0.050 Uiso 1 1 calc R . .
N42A N 0.9086(5) 0.3975(11) 0.4836(5) 0.039(3) Uiso 0.50 1 d P A 1
N43 N 0.8929(4) 0.4222(7) 0.4237(3) 0.070(2) Uani 1 1 d . . .
C44A C 0.9423(7) 0.4649(16) 0.4033(8) 0.054(4) Uiso 0.50 1 d P A 1
H44A H 0.9486 0.4929 0.3655 0.065 Uiso 0.50 1 calc PR A 1
C45A C 0.9798(7) 0.4574(14) 0.4500(7) 0.054(4) Uiso 0.50 1 d P A 1
H45A H 1.0158 0.4797 0.4473 0.064 Uiso 0.50 1 calc PR A 1
C46A C 0.9598(5) 0.4170(12) 0.4967(6) 0.040(3) Uiso 0.50 1 d P A 1
H46A H 0.9777 0.4039 0.5328 0.049 Uiso 0.50 1 calc PR A 1
N42B N 0.8999(4) 0.3581(10) 0.4699(5) 0.033(2) Uiso 0.50 1 d P A 2
C44B C 0.9349(6) 0.4236(14) 0.3913(7) 0.041(3) Uiso 0.50 1 d P A 2
H44B H 0.9404 0.4668 0.3572 0.049 Uiso 0.50 1 calc PR A 2
C45B C 0.9699(9) 0.3454(18) 0.4195(9) 0.077(5) Uiso 0.50 1 d P A 2
H45B H 1.0027 0.3182 0.4060 0.092 Uiso 0.50 1 calc PR A 2
C46B C 0.9481(8) 0.3189(15) 0.4674(8) 0.069(5) Uiso 0.50 1 d P A 2
H46B H 0.9651 0.2758 0.4974 0.082 Uiso 0.50 1 calc PRD A 2
N47 N 0.8257(2) 0.7312(4) 0.7562(2) 0.0290(10) Uani 1 1 d . . .
C48 C 0.8080(2) 0.6715(5) 0.8009(2) 0.0308(12) Uani 1 1 d . . .
C49 C 0.8371(3) 0.6462(5) 0.8503(3) 0.0340(13) Uani 1 1 d . B .
H49 H 0.8229 0.6016 0.8806 0.041 Uiso 1 1 calc R . .
C50 C 0.8880(3) 0.6890(5) 0.8537(3) 0.0345(13) Uani 1 1 d . . .
C51 C 0.9076(2) 0.7558(5) 0.8099(3) 0.0350(13) Uani 1 1 d . B .
H51 H 0.9420 0.7884 0.8127 0.042 Uiso 1 1 calc R . .
C52 C 0.8747(2) 0.7731(5) 0.7617(2) 0.0304(12) Uani 1 1 d . . .
N53 N 0.7556(2) 0.6298(4) 0.7947(2) 0.0321(11) Uani 1 1 d . . .
N54 N 0.7325(2) 0.6116(4) 0.7418(2) 0.0317(10) Uani 1 1 d . . .
C55 C 0.6838(3) 0.5762(5) 0.7517(3) 0.0391(14) Uani 1 1 d . . .
H55 H 0.6583 0.5572 0.7223 0.047 Uiso 1 1 calc R . .
C56 C 0.6749(3) 0.5704(6) 0.8111(3) 0.0451(16) Uani 1 1 d . . .
H56 H 0.6435 0.5470 0.8291 0.054 Uiso 1 1 calc R . .
C57 C 0.7215(3) 0.6058(6) 0.8378(3) 0.0420(15) Uani 1 1 d . . .
H57 H 0.7285 0.6122 0.8783 0.050 Uiso 1 1 calc R . .
N58 N 0.8919(2) 0.8374(4) 0.7138(2) 0.0325(11) Uani 1 1 d . B .
N59 N 0.8573(2) 0.8776(4) 0.6720(2) 0.0326(11) Uani 1 1 d . . .
C60 C 0.8865(3) 0.9287(6) 0.6335(3) 0.0385(14) Uani 1 1 d . B .
H60 H 0.8729 0.9647 0.5993 0.046 Uiso 1 1 calc R . .
C61 C 0.9404(3) 0.9231(6) 0.6497(3) 0.0432(15) Uani 1 1 d . . .
H61 H 0.9693 0.9534 0.6293 0.052 Uiso 1 1 calc R B .
C62 C 0.9426(3) 0.8652(5) 0.7008(3) 0.0380(14) Uani 1 1 d . B .
H62 H 0.9736 0.8474 0.7233 0.046 Uiso 1 1 calc R . .
N63A N 0.9224(7) 0.6706(15) 0.9041(7) 0.035(5) Uiso 0.50 1 d P B 1
N64A N 0.9688(6) 0.7172(15) 0.9133(7) 0.046(4) Uiso 0.50 1 d P B 1
C65A C 0.9870(4) 0.6659(10) 0.9620(5) 0.023(2) Uiso 0.50 1 d P B 1
H65A H 1.0226 0.6727 0.9758 0.027 Uiso 0.50 1 calc PR B 1
C66A C 0.9513(6) 0.6054(15) 0.9890(7) 0.043(4) Uiso 0.50 1 d P B 1
H66A H 0.9544 0.5711 1.0262 0.052 Uiso 0.50 1 calc PR B 1
C67A C 0.9092(7) 0.6035(16) 0.9514(8) 0.038(4) Uiso 0.50 1 d P B 1
H67A H 0.8768 0.5639 0.9563 0.046 Uiso 0.50 1 calc PR B 1
N63B N 0.9171(6) 0.6510(15) 0.9017(7) 0.031(5) Uiso 0.50 1 d P B 2
N64B N 0.9699(6) 0.6858(13) 0.9076(6) 0.037(4) Uiso 0.50 1 d P B 2
C65B C 0.9856(9) 0.6177(16) 0.9521(9) 0.072(5) Uiso 0.50 1 d P B 2
H65B H 1.0217 0.6045 0.9623 0.086 Uiso 0.50 1 calc PR B 2
C66B C 0.9455(6) 0.5702(14) 0.9807(7) 0.038(3) Uiso 0.50 1 d P B 2
H66B H 0.9466 0.5375 1.0184 0.045 Uiso 0.50 1 calc PR B 2
C67B C 0.9028(6) 0.5797(15) 0.9432(7) 0.033(4) Uiso 0.50 1 d P B 2
H67B H 0.8695 0.5426 0.9462 0.040 Uiso 0.50 1 calc PR B 2
N68 N 0.7231(2) 0.7404(4) 0.5879(2) 0.0311(10) Uani 1 1 d . . .
C69 C 0.7402(2) 0.6991(5) 0.5378(2) 0.0283(11) Uani 1 1 d . B .
C70 C 0.7082(2) 0.6794(6) 0.4888(3) 0.0355(13) Uani 1 1 d . . .
H70 H 0.7221 0.6491 0.4542 0.043 Uiso 1 1 calc R B .
C71 C 0.6548(3) 0.7065(6) 0.4929(2) 0.0352(13) Uani 1 1 d . B .
C72 C 0.6365(3) 0.7555(6) 0.5430(3) 0.0389(14) Uani 1 1 d . . .
H72 H 0.6008 0.7798 0.5456 0.047 Uiso 1 1 calc R B .
C73 C 0.6724(3) 0.7678(5) 0.5894(3) 0.0352(13) Uani 1 1 d . B .
N74 N 0.79458(19) 0.6723(4) 0.5370(2) 0.0295(10) Uani 1 1 d . . .
N75 N 0.8216(2) 0.6370(4) 0.58601(19) 0.0298(10) Uani 1 1 d . . .
C76 C 0.8714(2) 0.6245(5) 0.5703(3) 0.0358(13) Uani 1 1 d . . .
H76 H 0.8995 0.6006 0.5957 0.043 Uiso 1 1 calc R B .
C77 C 0.8773(2) 0.6510(6) 0.5118(3) 0.0371(13) Uani 1 1 d . B .
H77 H 0.9089 0.6489 0.4906 0.045 Uiso 1 1 calc R . .
C78 C 0.8276(3) 0.6805(6) 0.4917(3) 0.0363(13) Uani 1 1 d . B .
H78 H 0.8180 0.7027 0.4533 0.044 Uiso 1 1 calc R . .
N79 N 0.6542(2) 0.8103(6) 0.6423(2) 0.0459(14) Uani 1 1 d . . .
N80 N 0.6874(2) 0.8571(4) 0.6833(2) 0.0349(11) Uani 1 1 d . . .
C81 C 0.6573(3) 0.8887(7) 0.7262(3) 0.0509(18) Uani 1 1 d . . .
H81 H 0.6699 0.9239 0.7610 0.061 Uiso 1 1 calc R B .
C82 C 0.6047(3) 0.8635(11) 0.7133(4) 0.086(4) Uani 1 1 d . B .
H82 H 0.5751 0.8787 0.7365 0.103 Uiso 1 1 calc R . .
C83 C 0.6043(3) 0.8124(11) 0.6604(4) 0.083(4) Uani 1 1 d . B .
H83 H 0.5740 0.7833 0.6399 0.099 Uiso 1 1 calc R . .
N84A N 0.6209(4) 0.6666(11) 0.4482(5) 0.034(3) Uiso 0.60 1 d P B 1
N85A N 0.5661(4) 0.6783(10) 0.4569(4) 0.032(2) Uiso 0.60 1 d P B 1
C86A C 0.5453(5) 0.6426(12) 0.4078(5) 0.040(3) Uiso 0.60 1 d P B 1
H86A H 0.5084 0.6452 0.3987 0.048 Uiso 0.60 1 calc PR B 1
C87A C 0.5818(4) 0.6011(10) 0.3708(5) 0.038(2) Uiso 0.60 1 d P B 1
H87A H 0.5751 0.5674 0.3339 0.046 Uiso 0.60 1 calc PR B 1
C88A C 0.6293(5) 0.6178(10) 0.3975(5) 0.040(2) Uiso 0.60 1 d P B 1
H88A H 0.6627 0.5982 0.3826 0.048 Uiso 0.60 1 calc PR B 1
N84B N 0.6175(5) 0.6998(14) 0.4458(6) 0.023(3) Uiso 0.40 1 d P B 2
N85B N 0.5673(7) 0.7186(18) 0.4508(8) 0.047(5) Uiso 0.40 1 d P B 2
C86B C 0.5426(7) 0.6866(18) 0.4026(8) 0.040(4) Uiso 0.40 1 d P B 2
H86B H 0.5055 0.6762 0.3978 0.048 Uiso 0.40 1 calc PR B 2
C87B C 0.5786(7) 0.6709(17) 0.3605(8) 0.047(4) Uiso 0.40 1 d P B 2
H87B H 0.5719 0.6543 0.3207 0.056 Uiso 0.40 1 calc PR B 2
C88B C 0.6276(7) 0.6847(17) 0.3892(8) 0.045(4) Uiso 0.40 1 d P B 2
H88B H 0.6614 0.6837 0.3723 0.054 Uiso 0.40 1 calc PR B 2
B89 B 0.5402(3) 0.4508(8) 0.7314(4) 0.0466(19) Uani 1 1 d . . .
F90 F 0.51550(19) 0.3445(5) 0.7227(3) 0.0796(17) Uani 1 1 d . . .
F91 F 0.50171(18) 0.5277(4) 0.7473(2) 0.0602(12) Uani 1 1 d . . .
F92 F 0.5623(2) 0.4902(7) 0.6809(3) 0.097(2) Uani 1 1 d . . .
F93 F 0.5781(2) 0.4391(4) 0.7737(2) 0.0717(15) Uani 1 1 d . . .
B94 B 0.7677(3) 0.5340(6) 0.3461(3) 0.0348(15) Uani 1 1 d . . .
F95 F 0.75810(16) 0.4691(4) 0.39528(17) 0.0479(9) Uani 1 1 d . . .
F96 F 0.75030(18) 0.4767(4) 0.29756(18) 0.0544(10) Uani 1 1 d . . .
F97 F 0.82224(16) 0.5527(4) 0.34237(19) 0.0510(10) Uani 1 1 d . . .
F98 F 0.74320(18) 0.6388(3) 0.3511(2) 0.0555(12) Uani 1 1 d . . .
B99 B 0.7771(3) 1.0319(7) 0.5112(3) 0.0427(17) Uani 1 1 d . . .
F100 F 0.77464(18) 0.9451(4) 0.47115(18) 0.0515(10) Uani 1 1 d . . .
F101 F 0.74170(19) 1.1200(4) 0.49736(18) 0.0545(11) Uani 1 1 d . . .
F102 F 0.82833(18) 1.0762(4) 0.5142(2) 0.0574(11) Uani 1 1 d . . .
F103 F 0.7653(2) 0.9902(4) 0.56621(17) 0.0563(11) Uani 1 1 d . . .
B104 B 0.9414(3) 0.5080(6) 0.7123(3) 0.0382(16) Uani 1 1 d . . .
F105 F 0.88949(17) 0.4840(4) 0.69220(18) 0.0538(10) Uani 1 1 d . . .
F106 F 0.95355(19) 0.6202(3) 0.6978(2) 0.0575(11) Uani 1 1 d . . .
F107 F 0.94415(16) 0.4934(4) 0.77139(18) 0.0558(11) Uani 1 1 d . . .
F108 F 0.97783(18) 0.4364(4) 0.6867(2) 0.0603(12) Uani 1 1 d . . .
C109 C 0.5415(6) 0.5093(13) 0.9013(6) 0.061(3) Uiso 0.60 1 d P . .
H10A H 0.5054 0.5055 0.9155 0.092 Uiso 0.60 1 calc PR . .
H10B H 0.5501 0.4370 0.8822 0.092 Uiso 0.60 1 calc PR . .
H10C H 0.5441 0.5725 0.8736 0.092 Uiso 0.60 1 calc PR . .
N110 N 0.5781(4) 0.5283(10) 0.9493(5) 0.053(3) Uiso 0.60 1 d P . .
O111 O 0.6249(5) 0.5351(10) 0.9422(5) 0.073(3) Uiso 0.60 1 d P . .
O112 O 0.5579(5) 0.5363(11) 0.9963(6) 0.087(3) Uiso 0.60 1 d P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N33 2.153(5) . ?
Ag1 N12 2.154(6) . ?
Ag1 N26 2.759(5) . ?
Ag1 N5 2.845(5) . ?
Ag1 Ag2 2.9089(6) . ?
Ag1 Ag4 3.0660(6) 1_545 ?
Ag2 N17 2.175(5) . ?
Ag2 N38 2.200(5) . ?
Ag2 N26 2.547(5) . ?
Ag2 N5 2.605(5) . ?
Ag2 Ag3 3.0415(6) . ?
Ag3 N75 2.147(5) . ?
Ag3 N54 2.176(5) . ?
Ag3 N47 2.658(5) . ?
Ag3 N68 2.712(5) . ?
Ag3 Ag4 2.9108(6) . ?
Ag4 N59 2.159(5) . ?
Ag4 N80 2.162(5) . ?
Ag4 N47 2.755(5) . ?
Ag4 N68 2.787(5) . ?
N5 C10 1.325(8) . ?
N5 C6 1.334(8) . ?
C6 C7 1.377(8) . ?
C6 N11 1.417(8) . ?
C7 C8 1.395(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.388(9) . ?
C8 N21 1.402(7) . ?
C9 C10 1.386(8) . ?
C9 H9 0.9500 . ?
C10 N16 1.416(8) . ?
N11 C15 1.348(9) . ?
N11 N12 1.363(7) . ?
N12 C13 1.326(9) . ?
C13 C14 1.398(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(10) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N16 C20 1.348(9) . ?
N16 N17 1.368(7) . ?
N17 C18 1.334(8) . ?
C18 C19 1.393(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.359(10) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
N21 C25 1.347(9) . ?
N21 N22 1.368(9) . ?
N22 C23 1.375(10) . ?
C23 C24 1.372(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.323(10) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
N26 C27 1.337(8) . ?
N26 C31 1.337(8) . ?
C27 C28 1.384(9) . ?
C27 N32 1.409(8) . ?
C28 C29 1.376(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(10) . ?
C29 N42B 1.423(13) . ?
C29 N42A 1.441(14) . ?
C30 C31 1.379(8) . ?
C30 H30 0.9500 . ?
C31 N37 1.417(8) . ?
N32 C36 1.363(9) . ?
N32 N33 1.367(7) . ?
N33 C34 1.331(8) . ?
C34 C35 1.394(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.355(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N37 C41 1.346(9) . ?
N37 N38 1.367(7) . ?
N38 C39 1.328(9) . ?
C39 C40 1.389(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.364(10) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
N42A C46A 1.341(19) . ?
N42A N43 1.457(14) . ?
N43 N42B 1.312(13) . ?
N43 C44B 1.317(17) . ?
N43 C44A 1.44(2) . ?
C44A C45A 1.42(2) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.29(2) . ?
C45A H45A 0.9500 . ?
C46A H46A 0.9500 . ?
N42B C46B 1.31(2) . ?
C44B C45B 1.42(3) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.29(3) . ?
C45B H45B 0.9500 . ?
C46B H46B 0.9500 . ?
N47 C52 1.333(8) . ?
N47 C48 1.333(7) . ?
C48 C49 1.372(9) . ?
C48 N53 1.415(8) . ?
C49 C50 1.383(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(9) . ?
C50 N63B 1.385(17) . ?
C50 N63A 1.448(18) . ?
C51 C52 1.386(9) . ?
C51 H51 0.9500 . ?
C52 N58 1.416(8) . ?
N53 N54 1.357(7) . ?
N53 C57 1.366(8) . ?
N54 C55 1.325(8) . ?
C55 C56 1.398(10) . ?
C55 H55 0.9500 . ?
C56 C57 1.377(10) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
N58 C62 1.366(8) . ?
N58 N59 1.366(7) . ?
N59 C60 1.316(8) . ?
C60 C61 1.405(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.360(10) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
N63A N64A 1.31(2) . ?
N63A C67A 1.39(2) . ?
N64A C65A 1.344(19) . ?
C65A C66A 1.32(2) . ?
C65A H65A 0.9500 . ?
C66A C67A 1.36(2) . ?
C66A H66A 0.9500 . ?
C67A H67A 0.9500 . ?
N63B C67B 1.33(2) . ?
N63B N64B 1.40(2) . ?
N64B C65B 1.35(3) . ?
C65B C66B 1.35(3) . ?
C65B H65B 0.9500 . ?
C66B C67B 1.37(2) . ?
C66B H66B 0.9500 . ?
C67B H67B 0.9500 . ?
N68 C73 1.324(8) . ?
N68 C69 1.336(7) . ?
C69 C70 1.391(8) . ?
C69 N74 1.412(8) . ?
C70 C71 1.395(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.382(9) . ?
C71 N84A 1.401(12) . ?
C71 N84B 1.421(14) . ?
C72 C73 1.391(9) . ?
C72 H72 0.9500 . ?
C73 N79 1.409(8) . ?
N74 C78 1.362(8) . ?
N74 N75 1.367(7) . ?
N75 C76 1.330(8) . ?
C76 C77 1.399(9) . ?
C76 H76 0.9500 . ?
C77 C78 1.369(9) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
N79 C83 1.342(10) . ?
N79 N80 1.362(7) . ?
N80 C81 1.320(9) . ?
C81 C82 1.386(12) . ?
C81 H81 0.9500 . ?
C82 C83 1.359(11) . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
N84A C88A 1.326(16) . ?
N84A N85A 1.414(15) . ?
N85A C86A 1.303(15) . ?
C86A C87A 1.367(17) . ?
C86A H86A 0.9500 . ?
C87A C88A 1.347(16) . ?
C87A H87A 0.9500 . ?
C88A H88A 0.9500 . ?
N84B N85B 1.30(2) . ?
N84B C88B 1.35(2) . ?
N85B C86B 1.31(3) . ?
C86B C87B 1.36(3) . ?
C86B H86B 0.9500 . ?
C87B C88B 1.40(3) . ?
C87B H87B 0.9500 . ?
C88B H88B 0.9500 . ?
B89 F93 1.355(9) . ?
B89 F91 1.382(9) . ?
B89 F92 1.387(10) . ?
B89 F90 1.401(10) . ?
B94 F96 1.367(8) . ?
B94 F98 1.377(8) . ?
B94 F95 1.393(8) . ?
B94 F97 1.402(8) . ?
B99 F100 1.371(9) . ?
B99 F101 1.395(9) . ?
B99 F102 1.395(10) . ?
B99 F103 1.402(8) . ?
B104 F107 1.376(9) . ?
B104 F106 1.389(8) . ?
B104 F108 1.389(8) . ?
B104 F105 1.406(9) . ?
C109 N110 1.438(17) . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
N110 O111 1.203(15) . ?
N110 O112 1.217(16) . ?

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
N33 Ag1 N12 169.90(19) . . ?
N33 Ag1 N26 66.48(17) . . ?
N12 Ag1 N26 105.42(17) . . ?
N33 Ag1 N5 109.47(17) . . ?
N12 Ag1 N5 66.16(17) . . ?
N26 Ag1 N5 106.82(14) . . ?
N17 Ag2 N38 171.60(18) . . ?
N17 Ag2 N26 118.45(17) . . ?
N38 Ag2 N26 69.93(17) . . ?
N17 Ag2 N5 68.89(17) . . ?
N38 Ag2 N5 107.88(17) . . ?
N26 Ag2 N5 121.70(15) . . ?
N75 Ag3 N54 171.97(19) . . ?
N75 Ag3 N47 115.86(17) . . ?
N54 Ag3 N47 68.55(17) . . ?
N75 Ag3 N68 68.31(17) . . ?
N54 Ag3 N68 103.77(17) . . ?
N47 Ag3 N68 118.29(15) . . ?
N59 Ag4 N80 178.51(18) . . ?
N59 Ag4 N47 66.11(17) . . ?
N80 Ag4 N47 112.82(17) . . ?
N59 Ag4 N68 114.70(17) . . ?
N80 Ag4 N68 66.59(16) . . ?
N47 Ag4 N68 112.59(14) . . ?
C10 N5 C6 116.5(5) . . ?
C10 N5 Ag2 106.4(4) . . ?
C6 N5 Ag2 129.5(4) . . ?
C10 N5 Ag1 130.9(4) . . ?
C6 N5 Ag1 101.8(4) . . ?
Ag2 N5 Ag1 64.34(11) . . ?
N5 C6 C7 125.2(6) . . ?
N5 C6 N11 116.0(5) . . ?
C7 C6 N11 118.8(6) . . ?
C6 C7 C8 116.4(6) . . ?
C6 C7 H7 121.8 . . ?
C8 C7 H7 121.8 . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 N21 120.8(6) . . ?
C7 C8 N21 118.8(6) . . ?
C10 C9 C8 116.8(6) . . ?
C10 C9 H9 121.6 . . ?
C8 C9 H9 121.6 . . ?
N5 C10 C9 124.6(6) . . ?
N5 C10 N16 115.6(5) . . ?
C9 C10 N16 119.8(5) . . ?
C15 N11 N12 111.2(5) . . ?
C15 N11 C6 127.3(6) . . ?
N12 N11 C6 121.4(5) . . ?
C13 N12 N11 105.4(6) . . ?
C13 N12 Ag1 129.7(5) . . ?
N11 N12 Ag1 124.8(4) . . ?
N12 C13 C14 110.9(6) . . ?
N12 C13 H13 124.5 . . ?
C14 C13 H13 124.5 . . ?
C15 C14 C13 105.3(7) . . ?
C15 C14 H14 127.3 . . ?
C13 C14 H14 127.3 . . ?
N11 C15 C14 107.1(7) . . ?
N11 C15 H15 126.4 . . ?
C14 C15 H15 126.4 . . ?
C20 N16 N17 110.2(5) . . ?
C20 N16 C10 128.7(5) . . ?
N17 N16 C10 120.8(5) . . ?
C18 N17 N16 105.0(5) . . ?
C18 N17 Ag2 135.5(4) . . ?
N16 N17 Ag2 119.5(4) . . ?
N17 C18 C19 111.5(6) . . ?
N17 C18 H18 124.2 . . ?
C19 C18 H18 124.2 . . ?
C20 C19 C18 104.7(6) . . ?
C20 C19 H19 127.7 . . ?
C18 C19 H19 127.7 . . ?
N16 C20 C19 108.6(6) . . ?
N16 C20 H20 125.7 . . ?
C19 C20 H20 125.7 . . ?
C25 N21 N22 111.5(6) . . ?
C25 N21 C8 120.5(6) . . ?
N22 N21 C8 128.0(6) . . ?
N21 N22 C23 106.0(7) . . ?
C24 C23 N22 105.3(7) . . ?
C24 C23 H23 127.4 . . ?
N22 C23 H23 127.4 . . ?
C25 C24 C23 112.6(7) . . ?
C25 C24 H24 123.7 . . ?
C23 C24 H24 123.7 . . ?
C24 C25 N21 104.6(7) . . ?
C24 C25 H25 127.7 . . ?
N21 C25 H25 127.7 . . ?
C27 N26 C31 116.3(5) . . ?
C27 N26 Ag2 124.7(4) . . ?
C31 N26 Ag2 108.1(4) . . ?
C27 N26 Ag1 104.2(4) . . ?
C31 N26 Ag1 129.8(4) . . ?
Ag2 N26 Ag1 66.35(11) . . ?
N26 C27 C28 123.5(6) . . ?
N26 C27 N32 116.0(5) . . ?
C28 C27 N32 120.4(6) . . ?
C29 C28 C27 117.9(7) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
C28 C29 C30 120.8(6) . . ?
C28 C29 N42B 122.5(8) . . ?
C30 C29 N42B 115.9(7) . . ?
C28 C29 N42A 115.8(8) . . ?
C30 C29 N42A 121.5(7) . . ?
C31 C30 C29 115.7(6) . . ?
C31 C30 H30 122.2 . . ?
C29 C30 H30 122.2 . . ?
N26 C31 C30 125.8(6) . . ?
N26 C31 N37 114.8(5) . . ?
C30 C31 N37 119.4(6) . . ?
C36 N32 N33 110.2(5) . . ?
C36 N32 C27 128.3(5) . . ?
N33 N32 C27 121.4(5) . . ?
C34 N33 N32 105.1(5) . . ?
C34 N33 Ag1 131.2(4) . . ?
N32 N33 Ag1 123.5(4) . . ?
N33 C34 C35 111.4(6) . . ?
N33 C34 H34 124.3 . . ?
C35 C34 H34 124.3 . . ?
C36 C35 C34 105.3(6) . . ?
C36 C35 H35 127.3 . . ?
C34 C35 H35 127.3 . . ?
C35 C36 N32 107.9(6) . . ?
C35 C36 H36 126.1 . . ?
N32 C36 H36 126.1 . . ?
C41 N37 N38 110.8(5) . . ?
C41 N37 C31 129.3(5) . . ?
N38 N37 C31 119.8(5) . . ?
C39 N38 N37 104.8(5) . . ?
C39 N38 Ag2 135.4(4) . . ?
N37 N38 Ag2 118.8(4) . . ?
N38 C39 C40 111.6(6) . . ?
N38 C39 H39 124.2 . . ?
C40 C39 H39 124.2 . . ?
C41 C40 C39 105.0(6) . . ?
C41 C40 H40 127.5 . . ?
C39 C40 H40 127.5 . . ?
N37 C41 C40 107.8(6) . . ?
N37 C41 H41 126.1 . . ?
C40 C41 H41 126.1 . . ?
C46A N42A C29 126.5(11) . . ?
C46A N42A N43 114.5(11) . . ?
C29 N42A N43 118.8(10) . . ?
N42B N43 C44B 112.2(10) . . ?
N42B N43 C44A 111.6(11) . . ?
C44B N43 N42A 109.9(10) . . ?
C44A N43 N42A 99.5(10) . . ?
C45A C44A N43 107.3(14) . . ?
C45A C44A H44A 126.3 . . ?
N43 C44A H44A 126.3 . . ?
C46A C45A C44A 112.8(16) . . ?
C46A C45A H45A 123.6 . . ?
C44A C45A H45A 123.6 . . ?
C45A C46A N42A 105.8(13) . . ?
C45A C46A H46A 127.1 . . ?
N42A C46A H46A 127.1 . . ?
C46B N42B N43 105.4(12) . . ?
C46B N42B C29 121.5(12) . . ?
N43 N42B C29 131.6(10) . . ?
N43 C44B C45B 103.6(14) . . ?
N43 C44B H44B 128.2 . . ?
C45B C44B H44B 128.2 . . ?
C46B C45B C44B 105.7(19) . . ?
C46B C45B H45B 127.1 . . ?
C44B C45B H45B 127.1 . . ?
C45B C46B N42B 112.3(17) . . ?
C45B C46B H46B 123.8 . . ?
N42B C46B H46B 123.8 . . ?
C52 N47 C48 116.8(5) . . ?
C52 N47 Ag3 128.0(4) . . ?
C48 N47 Ag3 101.9(4) . . ?
C52 N47 Ag4 106.7(4) . . ?
C48 N47 Ag4 130.5(4) . . ?
Ag3 N47 Ag4 65.02(11) . . ?
N47 C48 C49 125.0(6) . . ?
N47 C48 N53 116.0(5) . . ?
C49 C48 N53 119.0(5) . . ?
C48 C49 C50 116.4(6) . . ?
C48 C49 H49 121.8 . . ?
C50 C49 H49 121.8 . . ?
C51 C50 C49 121.1(6) . . ?
C51 C50 N63B 125.0(9) . . ?
C49 C50 N63B 113.7(9) . . ?
C51 C50 N63A 116.9(9) . . ?
C49 C50 N63A 121.9(9) . . ?
C50 C51 C52 116.8(6) . . ?
C50 C51 H51 121.6 . . ?
C52 C51 H51 121.6 . . ?
N47 C52 C51 123.8(5) . . ?
N47 C52 N58 115.3(5) . . ?
C51 C52 N58 120.9(5) . . ?
N54 N53 C57 111.2(5) . . ?
N54 N53 C48 121.4(5) . . ?
C57 N53 C48 127.5(5) . . ?
C55 N54 N53 105.6(5) . . ?
C55 N54 Ag3 135.5(4) . . ?
N53 N54 Ag3 118.1(4) . . ?
N54 C55 C56 111.3(6) . . ?
N54 C55 H55 124.4 . . ?
C56 C55 H55 124.4 . . ?
C57 C56 C55 105.4(6) . . ?
C57 C56 H56 127.3 . . ?
C55 C56 H56 127.3 . . ?
N53 C57 C56 106.6(6) . . ?
N53 C57 H57 126.7 . . ?
C56 C57 H57 126.7 . . ?
C62 N58 N59 110.4(5) . . ?
C62 N58 C52 127.6(5) . . ?
N59 N58 C52 121.9(5) . . ?
C60 N59 N58 105.9(5) . . ?
C60 N59 Ag4 129.6(5) . . ?
N58 N59 Ag4 124.4(4) . . ?
N59 C60 C61 111.0(6) . . ?
N59 C60 H60 124.5 . . ?
C61 C60 H60 124.5 . . ?
C62 C61 C60 105.6(6) . . ?
C62 C61 H61 127.2 . . ?
C60 C61 H61 127.2 . . ?
C61 C62 N58 107.1(6) . . ?
C61 C62 H62 126.5 . . ?
N58 C62 H62 126.5 . . ?
N64A N63A C67A 110.1(16) . . ?
N64A N63A C50 125.7(15) . . ?
C67A N63A C50 124.1(15) . . ?
N63A N64A C65A 103.5(15) . . ?
C66A C65A N64A 114.4(13) . . ?
C66A C65A H65A 122.8 . . ?
N64A C65A H65A 122.8 . . ?
C65A C66A C67A 104.0(14) . . ?
C65A C66A H66A 128.0 . . ?
C67A C66A H66A 128.0 . . ?
C66A C67A N63A 106.9(16) . . ?
C66A C67A H67A 126.6 . . ?
N63A C67A H67A 126.6 . . ?
C67B N63B C50 128.9(15) . . ?
C67B N63B N64B 113.2(15) . . ?
C50 N63B N64B 117.8(14) . . ?
C65B N64B N63B 99.3(15) . . ?
C66B C65B N64B 114.1(18) . . ?
C66B C65B H65B 123.0 . . ?
N64B C65B H65B 123.0 . . ?
C65B C66B C67B 104.3(15) . . ?
C65B C66B H66B 127.8 . . ?
C67B C66B H66B 127.8 . . ?
N63B C67B C66B 106.2(15) . . ?
N63B C67B H67B 126.9 . . ?
C66B C67B H67B 126.9 . . ?
C73 N68 C69 116.6(5) . . ?
C73 N68 Ag3 128.5(4) . . ?
C69 N68 Ag3 102.0(4) . . ?
C73 N68 Ag4 105.3(4) . . ?
C69 N68 Ag4 132.7(4) . . ?
Ag3 N68 Ag4 63.90(11) . . ?
N68 C69 C70 124.8(6) . . ?
N68 C69 N74 115.5(5) . . ?
C70 C69 N74 119.6(5) . . ?
C69 C70 C71 116.5(5) . . ?
C69 C70 H70 121.7 . . ?
C71 C70 H70 121.7 . . ?
C72 C71 C70 120.0(6) . . ?
C72 C71 N84A 122.9(7) . . ?
C70 C71 N84A 116.5(7) . . ?
C72 C71 N84B 115.7(8) . . ?
C70 C71 N84B 123.9(8) . . ?
C71 C72 C73 117.5(6) . . ?
C71 C72 H72 121.3 . . ?
C73 C72 H72 121.3 . . ?
N68 C73 C72 124.4(6) . . ?
N68 C73 N79 116.8(5) . . ?
C72 C73 N79 118.8(6) . . ?
C78 N74 N75 110.8(5) . . ?
C78 N74 C69 128.0(5) . . ?
N75 N74 C69 121.2(5) . . ?
C76 N75 N74 105.1(5) . . ?
C76 N75 Ag3 134.0(4) . . ?
N74 N75 Ag3 120.8(4) . . ?
N75 C76 C77 111.6(5) . . ?
N75 C76 H76 124.2 . . ?
C77 C76 H76 124.2 . . ?
C78 C77 C76 105.1(5) . . ?
C78 C77 H77 127.5 . . ?
C76 C77 H77 127.5 . . ?
N74 C78 C77 107.4(5) . . ?
N74 C78 H78 126.3 . . ?
C77 C78 H78 126.3 . . ?
C83 N79 N80 110.0(6) . . ?
C83 N79 C73 127.7(6) . . ?
N80 N79 C73 122.2(5) . . ?
C81 N80 N79 106.0(6) . . ?
C81 N80 Ag4 129.6(5) . . ?
N79 N80 Ag4 124.4(4) . . ?
N80 C81 C82 110.5(6) . . ?
N80 C81 H81 124.7 . . ?
C82 C81 H81 124.7 . . ?
C83 C82 C81 105.6(7) . . ?
C83 C82 H82 127.2 . . ?
C81 C82 H82 127.2 . . ?
N79 C83 C82 107.8(7) . . ?
N79 C83 H83 126.1 . . ?
C82 C83 H83 126.1 . . ?
C88A N84A C71 133.2(10) . . ?
C88A N84A N85A 110.4(9) . . ?
C71 N84A N85A 116.4(9) . . ?
C86A N85A N84A 102.6(10) . . ?
N85A C86A C87A 113.2(11) . . ?
N85A C86A H86A 123.4 . . ?
C87A C86A H86A 123.4 . . ?
C88A C87A C86A 105.8(10) . . ?
C88A C87A H87A 127.1 . . ?
C86A C87A H87A 127.1 . . ?
N84A C88A C87A 107.6(11) . . ?
N84A C88A H88A 126.2 . . ?
C87A C88A H88A 126.2 . . ?
N85B N84B C88B 108.9(14) . . ?
N85B N84B C71 123.5(13) . . ?
C88B N84B C71 127.4(13) . . ?
N84B N85B C86B 108.5(17) . . ?
N85B C86B C87B 109.4(17) . . ?
N85B C86B H86B 125.3 . . ?
C87B C86B H86B 125.3 . . ?
C86B C87B C88B 104.3(17) . . ?
C86B C87B H87B 127.8 . . ?
C88B C87B H87B 127.8 . . ?
N84B C88B C87B 106.5(16) . . ?
N84B C88B H88B 126.8 . . ?
C87B C88B H88B 126.8 . . ?
F93 B89 F91 111.2(7) . . ?
F93 B89 F92 110.3(7) . . ?
F91 B89 F92 108.3(7) . . ?
F93 B89 F90 108.5(7) . . ?
F91 B89 F90 107.3(6) . . ?
F92 B89 F90 111.2(7) . . ?
F96 B94 F98 111.7(6) . . ?
F96 B94 F95 110.1(6) . . ?
F98 B94 F95 108.9(5) . . ?
F96 B94 F97 108.6(5) . . ?
F98 B94 F97 108.2(5) . . ?
F95 B94 F97 109.3(6) . . ?
F100 B99 F101 112.0(7) . . ?
F100 B99 F102 109.4(6) . . ?
F101 B99 F102 109.1(6) . . ?
F100 B99 F103 110.4(6) . . ?
F101 B99 F103 108.1(6) . . ?
F102 B99 F103 107.8(6) . . ?
F107 B104 F106 110.5(6) . . ?
F107 B104 F108 109.4(6) . . ?
F106 B104 F108 108.0(5) . . ?
F107 B104 F105 108.8(5) . . ?
F106 B104 F105 108.7(6) . . ?
F108 B104 F105 111.4(6) . . ?
N110 C109 H10A 109.5 . . ?
N110 C109 H10B 109.5 . . ?
H10A C109 H10B 109.5 . . ?
N110 C109 H10C 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
O111 N110 O112 123.9(13) . . ?
O111 N110 C109 121.2(12) . . ?
O112 N110 C109 114.9(12) . . ?

_diffrn_measured_fraction_theta_max 0.949
_diffrn_reflns_theta_full        72.00
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         1.983
_refine_diff_density_min         -1.759
_refine_diff_density_rms         0.126
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Nitromethane/diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic65(2)
_database_code_depnum_ccdc_archive 'CCDC 1569520'
_audit_update_record             
;
2018-01-08 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'Catena-bis[2,4,6-tri(pyrazolyl-1-yl)pyridine]disilver(I) ditetrafluoroborate nitromethane solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H22 Ag2 N14, 2(B F4), C H3 N O2'
_chemical_formula_sum            'C29 H25 Ag2 B2 F8 N15 O2'
_chemical_formula_weight         1005.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1548(7)
_cell_length_b                   12.6789(8)
_cell_length_c                   13.5860(8)
_cell_angle_alpha                66.821(6)
_cell_angle_beta                 65.231(5)
_cell_angle_gamma                72.775(5)
_cell_volume                     1725.93(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8744
_cell_measurement_theta_min      3.33
_cell_measurement_theta_max      29.28

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            18262
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.77
_diffrn_reflns_theta_max         29.65
_reflns_number_total             8207
_reflns_number_gt                6747
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'local program'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The asymmetric unit contains one dimeric complex moiety; two BF₄⁻
 ions and one nitromethane molecule all lying on general crystallographic 
 sites. The nitromethane molecule is disordered over two sites with
 refined occupancies of 0.80 and 0.20, which refined successfully without 
 restraints. All crystallographically ordered non-H atoms were refined
 anisotropically, while H atoms were placed in calculated positions and 
 refined using a riding model.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0238P)²+1.4921P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8207
_refine_ls_number_parameters     520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0752
_refine_ls_wR_factor_gt          0.0689
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.42833(2) 0.703815(19) 0.272623(17) 0.02623(7) Uani 1 1 d . . .
Ag2 Ag 0.27198(2) 0.56352(2) 0.235151(17) 0.02873(7) Uani 1 1 d . . .
N3 N 0.5107(2) 0.49893(19) 0.35986(17) 0.0160(5) Uani 1 1 d . . .
C4 C 0.4438(2) 0.4269(2) 0.4539(2) 0.0155(5) Uani 1 1 d . . .
C5 C 0.4934(3) 0.3196(2) 0.5140(2) 0.0179(6) Uani 1 1 d . . .
H5 H 0.4436 0.2703 0.5813 0.021 Uiso 1 1 calc R . .
C6 C 0.6192(3) 0.2886(2) 0.4705(2) 0.0184(6) Uani 1 1 d . . .
C7 C 0.6920(3) 0.3591(2) 0.3709(2) 0.0187(6) Uani 1 1 d . . .
H7 H 0.7781 0.3368 0.3397 0.022 Uiso 1 1 calc R . .
C8 C 0.6309(2) 0.4642(2) 0.3198(2) 0.0162(5) Uani 1 1 d . . .
N9 N 0.3168(2) 0.46874(19) 0.49076(17) 0.0165(5) Uani 1 1 d . . .
N10 N 0.2689(2) 0.57107(19) 0.42551(17) 0.0187(5) Uani 1 1 d . . .
C11 C 0.1513(3) 0.5886(2) 0.4887(2) 0.0209(6) Uani 1 1 d . . .
H11 H 0.0940 0.6538 0.4658 0.025 Uiso 1 1 calc R . .
C12 C 0.1215(3) 0.4999(2) 0.5930(2) 0.0230(6) Uani 1 1 d . . .
H12 H 0.0436 0.4938 0.6520 0.028 Uiso 1 1 calc R . .
C13 C 0.2281(3) 0.4242(2) 0.5917(2) 0.0198(6) Uani 1 1 d . . .
H13 H 0.2389 0.3537 0.6499 0.024 Uiso 1 1 calc R . .
N14 N 0.6977(2) 0.54466(19) 0.22154(18) 0.0180(5) Uani 1 1 d . . .
N15 N 0.6461(2) 0.6594(2) 0.19064(19) 0.0221(5) Uani 1 1 d . . .
C16 C 0.7347(3) 0.7106(3) 0.1006(2) 0.0253(6) Uani 1 1 d . . .
H16 H 0.7263 0.7912 0.0598 0.030 Uiso 1 1 calc R . .
C17 C 0.8420(3) 0.6312(3) 0.0729(2) 0.0263(7) Uani 1 1 d . . .
H17 H 0.9171 0.6469 0.0120 0.032 Uiso 1 1 calc R . .
C18 C 0.8159(3) 0.5271(3) 0.1518(2) 0.0230(6) Uani 1 1 d . . .
H18 H 0.8701 0.4552 0.1572 0.028 Uiso 1 1 calc R . .
N19 N 0.6776(2) 0.18320(19) 0.52981(18) 0.0202(5) Uani 1 1 d . . .
N20 N 0.6473(2) 0.15257(19) 0.64500(18) 0.0201(5) Uani 1 1 d . . .
C21 C 0.7203(3) 0.0518(2) 0.6711(2) 0.0230(6) Uani 1 1 d . . .
H21 H 0.7202 0.0083 0.7462 0.028 Uiso 1 1 calc R . .
C22 C 0.7967(3) 0.0181(3) 0.5749(3) 0.0286(7) Uani 1 1 d . . .
H22 H 0.8557 -0.0503 0.5720 0.034 Uiso 1 1 calc R . .
C23 C 0.7685(3) 0.1044(3) 0.4856(3) 0.0286(7) Uani 1 1 d . . .
H23 H 0.8054 0.1084 0.4075 0.034 Uiso 1 1 calc R . .
N24 N 0.4899(2) 0.48265(19) 0.14963(17) 0.0174(5) Uani 1 1 d . . .
C25 C 0.5233(3) 0.3684(2) 0.1876(2) 0.0182(6) Uani 1 1 d . . .
C26 C 0.6334(3) 0.3081(2) 0.1350(2) 0.0195(6) Uani 1 1 d . . .
H26 H 0.6541 0.2264 0.1651 0.023 Uiso 1 1 calc R . .
C27 C 0.7122(3) 0.3733(2) 0.0356(2) 0.0193(6) Uani 1 1 d . . .
C28 C 0.6831(3) 0.4933(2) -0.0052(2) 0.0192(6) Uani 1 1 d . . .
H28 H 0.7379 0.5389 -0.0714 0.023 Uiso 1 1 calc R . .
C29 C 0.5700(2) 0.5430(2) 0.0558(2) 0.0170(5) Uani 1 1 d . . .
N30 N 0.4348(2) 0.3088(2) 0.28564(17) 0.0194(5) Uani 1 1 d . . .
N31 N 0.3154(2) 0.3612(2) 0.31830(19) 0.0238(5) Uani 1 1 d . . .
C32 C 0.2568(3) 0.2812(3) 0.4093(2) 0.0274(7) Uani 1 1 d . . .
H32 H 0.1713 0.2925 0.4508 0.033 Uiso 1 1 calc R . .
C33 C 0.3372(3) 0.1779(3) 0.4362(2) 0.0286(7) Uani 1 1 d . . .
H33 H 0.3175 0.1088 0.4978 0.034 Uiso 1 1 calc R . .
C34 C 0.4494(3) 0.1974(2) 0.3558(2) 0.0238(6) Uani 1 1 d . . .
H34 H 0.5237 0.1437 0.3495 0.029 Uiso 1 1 calc R . .
N35 N 0.5299(2) 0.66412(19) 0.02044(17) 0.0172(5) Uani 1 1 d . . .
N36 N 0.4218(2) 0.7133(2) 0.08631(18) 0.0199(5) Uani 1 1 d . . .
C37 C 0.4092(3) 0.8249(3) 0.0252(2) 0.0233(6) Uani 1 1 d . . .
H37 H 0.3413 0.8813 0.0484 0.028 Uiso 1 1 calc R . .
C38 C 0.5083(3) 0.8491(3) -0.0778(2) 0.0253(6) Uani 1 1 d . . .
H38 H 0.5203 0.9222 -0.1351 0.030 Uiso 1 1 calc R . .
C39 C 0.5839(3) 0.7451(2) -0.0781(2) 0.0222(6) Uani 1 1 d . . .
H39 H 0.6597 0.7317 -0.1360 0.027 Uiso 1 1 calc R . .
N40 N 0.8223(2) 0.3149(2) -0.02498(18) 0.0208(5) Uani 1 1 d . . .
N41 N 0.8666(2) 0.3513(2) -0.14169(18) 0.0217(5) Uani 1 1 d . . .
C42 C 0.9689(3) 0.2769(2) -0.1687(2) 0.0217(6) Uani 1 1 d . . .
H42 H 1.0208 0.2802 -0.2447 0.026 Uiso 1 1 calc R . .
C43 C 0.9913(3) 0.1931(3) -0.0721(2) 0.0269(7) Uani 1 1 d . . .
H43 H 1.0585 0.1314 -0.0698 0.032 Uiso 1 1 calc R . .
C44 C 0.8952(3) 0.2193(3) 0.0182(2) 0.0258(6) Uani 1 1 d . . .
H44 H 0.8820 0.1781 0.0967 0.031 Uiso 1 1 calc R . .
B45 B 0.0552(3) 0.2670(3) 0.2457(3) 0.0254(7) Uani 1 1 d . . .
F46 F 0.08669(17) 0.37771(15) 0.19610(16) 0.0377(5) Uani 1 1 d . . .
F47 F 0.01241(18) 0.23846(17) 0.36306(15) 0.0402(5) Uani 1 1 d . . .
F48 F -0.03769(16) 0.26489(15) 0.21052(16) 0.0352(4) Uani 1 1 d . . .
F49 F 0.15641(16) 0.18701(15) 0.20964(14) 0.0324(4) Uani 1 1 d . . .
B50 B 0.7069(3) 0.9533(3) 0.2467(3) 0.0294(8) Uani 1 1 d . . .
F51 F 0.7402(2) 0.98526(18) 0.12924(16) 0.0516(6) Uani 1 1 d . . .
F52 F 0.77844(18) 0.84905(15) 0.28503(14) 0.0384(5) Uani 1 1 d . . .
F53 F 0.72754(18) 1.03971(16) 0.27439(17) 0.0409(5) Uani 1 1 d . . .
F54 F 0.58456(19) 0.94203(19) 0.29985(19) 0.0536(6) Uani 1 1 d . . .
C55A C 0.9678(5) 0.0076(4) -0.2062(4) 0.0469(12) Uiso 0.80 1 d P A 1
H55A H 1.0498 -0.0292 -0.2443 0.070 Uiso 0.80 1 calc PR A 1
H55B H 0.9076 -0.0423 -0.1831 0.070 Uiso 0.80 1 calc PR A 1
H55C H 0.9672 0.0191 -0.1387 0.070 Uiso 0.80 1 calc PR A 1
N56A N 0.9365(3) 0.1200(3) -0.2847(3) 0.0285(7) Uiso 0.80 1 d P A 1
O57A O 1.0134(3) 0.1529(3) -0.3799(3) 0.0488(8) Uiso 0.80 1 d P A 1
O58A O 0.8416(3) 0.1828(3) -0.2594(3) 0.0274(10) Uiso 0.80 1 d P A 1
N56B N 0.8971(10) 0.0851(9) -0.2326(9) 0.010(2) Uiso 0.20 1 d P B 2
O57B O 0.8726(9) 0.0202(8) -0.1362(8) 0.024(2) Uiso 0.20 1 d P B 2
C55B C 1.0069(14) 0.0462(13) -0.3242(12) 0.025(3) Uiso 0.20 1 d P B 2
H55D H 1.0490 -0.0295 -0.2896 0.037 Uiso 0.20 1 calc PR B 2
H55E H 1.0633 0.1032 -0.3627 0.037 Uiso 0.20 1 calc PR B 2
H55F H 0.9797 0.0398 -0.3798 0.037 Uiso 0.20 1 calc PR B 2
O58B O 0.8250(12) 0.1658(11) -0.2351(11) 0.016(3) Uiso 0.20 1 d P B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N20 2.272(2) 2_666 ?
Ag1 N15 2.389(2) . ?
Ag1 N3 2.487(2) . ?
Ag1 N36 2.520(2) . ?
Ag1 N10 2.590(2) . ?
Ag1 Ag2 3.2497(4) . ?
Ag2 N41 2.292(2) 2_665 ?
Ag2 N31 2.356(2) . ?
Ag2 N24 2.484(2) . ?
Ag2 N10 2.610(2) . ?
Ag2 N36 2.636(2) . ?
N3 C8 1.329(3) . ?
N3 C4 1.334(3) . ?
C4 C5 1.390(4) . ?
C4 N9 1.411(3) . ?
C5 C6 1.382(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(4) . ?
C6 N19 1.418(3) . ?
C7 C8 1.388(4) . ?
C7 H7 0.9500 . ?
C8 N14 1.412(3) . ?
N9 C13 1.369(3) . ?
N9 N10 1.374(3) . ?
N10 C11 1.328(3) . ?
C11 C12 1.400(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.364(4) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
N14 C18 1.359(3) . ?
N14 N15 1.373(3) . ?
N15 C16 1.327(4) . ?
C16 C17 1.402(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.357(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N19 C23 1.357(4) . ?
N19 N20 1.363(3) . ?
N20 C21 1.334(4) . ?
C21 C22 1.393(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.367(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
N24 C25 1.330(4) . ?
N24 C29 1.339(3) . ?
C25 C26 1.381(4) . ?
C25 N30 1.411(3) . ?
C26 C27 1.390(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(4) . ?
C27 N40 1.409(3) . ?
C28 C29 1.385(4) . ?
C28 H28 0.9500 . ?
C29 N35 1.413(3) . ?
N30 N31 1.366(3) . ?
N30 C34 1.367(3) . ?
N31 C32 1.329(4) . ?
C32 C33 1.404(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.361(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
N35 C39 1.363(3) . ?
N35 N36 1.373(3) . ?
N36 C37 1.330(4) . ?
C37 C38 1.405(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.366(4) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
N40 C44 1.357(4) . ?
N40 N41 1.368(3) . ?
N41 C42 1.329(4) . ?
C42 C43 1.398(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.368(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
B45 F47 1.381(4) . ?
B45 F49 1.389(4) . ?
B45 F46 1.389(4) . ?
B45 F48 1.409(4) . ?
B50 F54 1.378(4) . ?
B50 F51 1.387(4) . ?
B50 F52 1.389(4) . ?
B50 F53 1.404(4) . ?
C55A N56A 1.462(6) . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
N56A O58A 1.192(5) . ?
N56A O57A 1.231(4) . ?
N56B O58B 1.132(16) . ?
N56B O57B 1.205(14) . ?
N56B C55B 1.509(17) . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?

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
N20 Ag1 N15 117.44(8) 2_666 . ?
N20 Ag1 N3 126.47(7) 2_666 . ?
N15 Ag1 N3 67.08(7) . . ?
N20 Ag1 N36 126.92(8) 2_666 . ?
N15 Ag1 N36 86.31(8) . . ?
N3 Ag1 N36 106.23(7) . . ?
N20 Ag1 N10 94.94(8) 2_666 . ?
N15 Ag1 N10 130.36(7) . . ?
N3 Ag1 N10 63.39(7) . . ?
N36 Ag1 N10 103.95(7) . . ?
N41 Ag2 N31 123.23(8) 2_665 . ?
N41 Ag2 N24 125.51(7) 2_665 . ?
N31 Ag2 N24 67.32(8) . . ?
N41 Ag2 N10 131.09(8) 2_665 . ?
N31 Ag2 N10 83.61(7) . . ?
N24 Ag2 N10 101.71(7) . . ?
N41 Ag2 N36 91.57(7) 2_665 . ?
N31 Ag2 N36 129.86(8) . . ?
N24 Ag2 N36 62.93(7) . . ?
N10 Ag2 N36 100.25(7) . . ?
C8 N3 C4 117.9(2) . . ?
C8 N3 Ag1 118.10(17) . . ?
C4 N3 Ag1 123.41(18) . . ?
N3 C4 C5 123.6(3) . . ?
N3 C4 N9 114.8(2) . . ?
C5 C4 N9 121.5(2) . . ?
C6 C5 C4 116.3(2) . . ?
C6 C5 H5 121.9 . . ?
C4 C5 H5 121.9 . . ?
C5 C6 C7 122.1(2) . . ?
C5 C6 N19 119.8(2) . . ?
C7 C6 N19 118.1(3) . . ?
C6 C7 C8 115.7(3) . . ?
C6 C7 H7 122.2 . . ?
C8 C7 H7 122.2 . . ?
N3 C8 C7 124.4(2) . . ?
N3 C8 N14 115.6(2) . . ?
C7 C8 N14 120.0(2) . . ?
C13 N9 N10 111.0(2) . . ?
C13 N9 C4 128.5(2) . . ?
N10 N9 C4 120.4(2) . . ?
C11 N10 N9 104.4(2) . . ?
C11 N10 Ag1 135.09(18) . . ?
N9 N10 Ag1 114.72(16) . . ?
C11 N10 Ag2 105.89(17) . . ?
N9 N10 Ag2 114.86(15) . . ?
Ag1 N10 Ag2 77.35(6) . . ?
N10 C11 C12 112.2(2) . . ?
N10 C11 H11 123.9 . . ?
C12 C11 H11 123.9 . . ?
C13 C12 C11 105.2(2) . . ?
C13 C12 H12 127.4 . . ?
C11 C12 H12 127.4 . . ?
C12 C13 N9 107.2(2) . . ?
C12 C13 H13 126.4 . . ?
N9 C13 H13 126.4 . . ?
C18 N14 N15 111.2(2) . . ?
C18 N14 C8 128.6(2) . . ?
N15 N14 C8 120.1(2) . . ?
C16 N15 N14 104.3(2) . . ?
C16 N15 Ag1 136.6(2) . . ?
N14 N15 Ag1 116.91(17) . . ?
N15 C16 C17 111.8(3) . . ?
N15 C16 H16 124.1 . . ?
C17 C16 H16 124.1 . . ?
C18 C17 C16 105.3(3) . . ?
C18 C17 H17 127.4 . . ?
C16 C17 H17 127.4 . . ?
C17 C18 N14 107.3(3) . . ?
C17 C18 H18 126.3 . . ?
N14 C18 H18 126.3 . . ?
C23 N19 N20 111.7(2) . . ?
C23 N19 C6 127.9(2) . . ?
N20 N19 C6 120.4(2) . . ?
C21 N20 N19 104.2(2) . . ?
C21 N20 Ag1 129.99(18) . 2_666 ?
N19 N20 Ag1 118.22(16) . 2_666 ?
N20 C21 C22 111.9(2) . . ?
N20 C21 H21 124.0 . . ?
C22 C21 H21 124.0 . . ?
C23 C22 C21 105.2(3) . . ?
C23 C22 H22 127.4 . . ?
C21 C22 H22 127.4 . . ?
N19 C23 C22 106.9(3) . . ?
N19 C23 H23 126.5 . . ?
C22 C23 H23 126.5 . . ?
C25 N24 C29 117.5(2) . . ?
C25 N24 Ag2 117.62(17) . . ?
C29 N24 Ag2 123.93(18) . . ?
N24 C25 C26 124.3(2) . . ?
N24 C25 N30 115.1(2) . . ?
C26 C25 N30 120.5(2) . . ?
C25 C26 C27 116.5(3) . . ?
C25 C26 H26 121.8 . . ?
C27 C26 H26 121.8 . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 N40 120.2(2) . . ?
C26 C27 N40 118.6(3) . . ?
C29 C28 C27 116.5(2) . . ?
C29 C28 H28 121.8 . . ?
C27 C28 H28 121.8 . . ?
N24 C29 C28 124.0(3) . . ?
N24 C29 N35 114.8(2) . . ?
C28 C29 N35 121.2(2) . . ?
N31 N30 C34 111.2(2) . . ?
N31 N30 C25 120.3(2) . . ?
C34 N30 C25 128.5(2) . . ?
C32 N31 N30 104.9(2) . . ?
C32 N31 Ag2 135.7(2) . . ?
N30 N31 Ag2 117.82(17) . . ?
N31 C32 C33 111.4(3) . . ?
N31 C32 H32 124.3 . . ?
C33 C32 H32 124.3 . . ?
C34 C33 C32 105.5(3) . . ?
C34 C33 H33 127.2 . . ?
C32 C33 H33 127.2 . . ?
C33 C34 N30 107.0(3) . . ?
C33 C34 H34 126.5 . . ?
N30 C34 H34 126.5 . . ?
C39 N35 N36 111.4(2) . . ?
C39 N35 C29 128.1(2) . . ?
N36 N35 C29 120.5(2) . . ?
C37 N36 N35 104.5(2) . . ?
C37 N36 Ag1 107.11(17) . . ?
N35 N36 Ag1 113.21(15) . . ?
C37 N36 Ag2 135.78(19) . . ?
N35 N36 Ag2 113.66(16) . . ?
Ag1 N36 Ag2 78.09(6) . . ?
N36 C37 C38 111.8(3) . . ?
N36 C37 H37 124.1 . . ?
C38 C37 H37 124.1 . . ?
C39 C38 C37 105.2(3) . . ?
C39 C38 H38 127.4 . . ?
C37 C38 H38 127.4 . . ?
N35 C39 C38 107.1(3) . . ?
N35 C39 H39 126.5 . . ?
C38 C39 H39 126.5 . . ?
C44 N40 N41 111.4(2) . . ?
C44 N40 C27 127.8(2) . . ?
N41 N40 C27 120.8(2) . . ?
C42 N41 N40 104.3(2) . . ?
C42 N41 Ag2 127.78(18) . 2_665 ?
N40 N41 Ag2 118.02(17) . 2_665 ?
N41 C42 C43 112.1(2) . . ?
N41 C42 H42 123.9 . . ?
C43 C42 H42 123.9 . . ?
C44 C43 C42 104.8(3) . . ?
C44 C43 H43 127.6 . . ?
C42 C43 H43 127.6 . . ?
N40 C44 C43 107.3(2) . . ?
N40 C44 H44 126.4 . . ?
C43 C44 H44 126.4 . . ?
F47 B45 F49 110.4(3) . . ?
F47 B45 F46 110.1(3) . . ?
F49 B45 F46 109.8(3) . . ?
F47 B45 F48 109.2(3) . . ?
F49 B45 F48 108.4(3) . . ?
F46 B45 F48 108.9(3) . . ?
F54 B50 F51 111.0(3) . . ?
F54 B50 F52 109.9(3) . . ?
F51 B50 F52 109.7(3) . . ?
F54 B50 F53 108.7(3) . . ?
F51 B50 F53 108.7(3) . . ?
F52 B50 F53 108.9(3) . . ?
N56A C55A H55A 109.5 . . ?
N56A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
N56A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
O58A N56A O57A 118.6(4) . . ?
O58A N56A C55A 123.0(4) . . ?
O57A N56A C55A 118.3(4) . . ?
O58B N56B O57B 108.9(12) . . ?
O58B N56B C55B 132.6(12) . . ?
O57B N56B C55B 118.5(10) . . ?
N56B C55B H55D 109.5 . . ?
N56B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
N56B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.842
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.090
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Nitromethane/diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cicb66
_database_code_depnum_ccdc_archive 'CCDC 1569522'
_audit_update_record             
;
2018-01-08 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'catena-[2,4,6-tri(pyrazol-1-yl)-1,3,5-triazine]silver(I) tetrafluoroborate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H9 Ag N9, B F4'
_chemical_formula_sum            'C12 H9 Ag B F4 N9'
_chemical_formula_weight         473.96

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'
N N 0.0311 0.0180 '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'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   17.9041(8)
_cell_length_b                   10.1194(3)
_cell_length_c                   18.2383(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3304.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5230
_cell_measurement_theta_min      4.36
_cell_measurement_theta_max      73.66

_exptl_crystal_description       'rectangular prism'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    10.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13057
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0642
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.37
_diffrn_reflns_theta_max         73.96
_reflns_number_total             6138
_reflns_number_gt                5333
_reflns_threshold_expression     >2sigma(I)

__computing_data_collection      'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'local program'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The asymmetric unit contains two formula units of the coordination polymer.
 That is, two silver atoms, two organic ligands and two BF₄⁻ ions.
 Both anions are disordered, one over two orientations with a refined 
 0.75:0.25 occupancy ratio and the other over two equally occupied sites. 
 The refined restraints B---F = 1.39(2) and F...F = 2.27(2) Å were applied 
 to the disordered anions. All fully occupied non-H atoms were refined 
 anisotropically, and H atoms were placed in calculated positions and refined 
 using a riding model.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0547P)²+4.7770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(10)
_refine_ls_number_reflns         6138
_refine_ls_number_parameters     479
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1232
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.49989(4) 0.30035(5) 0.53480(4) 0.04382(15) Uani 1 1 d . . .
Ag2 Ag 0.32363(3) 0.07276(5) 0.79961(3) 0.03713(14) Uani 1 1 d . . .
N3 N 0.3731(3) 0.2643(6) 0.5720(3) 0.0283(12) Uani 1 1 d . . .
C4 C 0.3657(4) 0.1726(6) 0.6240(3) 0.0257(14) Uani 1 1 d . . .
N5 N 0.3148(3) 0.1668(6) 0.6752(3) 0.0268(12) Uani 1 1 d . . .
C6 C 0.2646(4) 0.2611(7) 0.6705(4) 0.0276(14) Uani 1 1 d . . .
N7 N 0.2607(4) 0.3565(6) 0.6198(3) 0.0315(13) Uani 1 1 d . . .
C8 C 0.3175(4) 0.3539(7) 0.5742(4) 0.0308(15) Uani 1 1 d . . .
N9 N 0.4228(4) 0.0783(6) 0.6247(3) 0.0294(12) Uani 1 1 d . A .
N10 N 0.4893(4) 0.1006(6) 0.5924(4) 0.0342(14) Uani 1 1 d . A .
C11 C 0.5279(5) -0.0073(8) 0.6034(4) 0.0371(16) Uani 1 1 d . . .
H11 H 0.5777 -0.0198 0.5866 0.045 Uiso 1 1 calc R A .
C12 C 0.4875(5) -0.1026(8) 0.6430(4) 0.0361(16) Uani 1 1 d . . .
H12 H 0.5037 -0.1881 0.6575 0.043 Uiso 1 1 calc R . .
C13 C 0.4201(4) -0.0457(7) 0.6561(4) 0.0321(15) Uani 1 1 d . . .
H13 H 0.3792 -0.0836 0.6818 0.039 Uiso 1 1 calc R A .
N14 N 0.3228(4) 0.4572(6) 0.5242(3) 0.0353(14) Uani 1 1 d . A .
N15 N 0.3764(4) 0.4559(7) 0.4713(3) 0.0392(15) Uani 1 1 d . A .
C16 C 0.3695(6) 0.5740(9) 0.4402(5) 0.046(2) Uani 1 1 d . . .
H16 H 0.3993 0.6033 0.4003 0.055 Uiso 1 1 calc R A .
C17 C 0.3132(6) 0.6505(8) 0.4728(5) 0.049(2) Uani 1 1 d . . .
H17 H 0.2988 0.7378 0.4600 0.058 Uiso 1 1 calc R . .
C18 C 0.2840(5) 0.5748(7) 0.5260(5) 0.0388(17) Uani 1 1 d . . .
H18 H 0.2445 0.5977 0.5583 0.047 Uiso 1 1 calc R A .
N19 N 0.2105(3) 0.2642(6) 0.7249(3) 0.0301(12) Uani 1 1 d . A .
N20 N 0.2224(3) 0.2026(6) 0.7907(4) 0.0316(13) Uani 1 1 d . A .
C21 C 0.1657(4) 0.2362(8) 0.8322(4) 0.0372(17) Uani 1 1 d . . .
H21 H 0.1598 0.2091 0.8817 0.045 Uiso 1 1 calc R B .
C22 C 0.1148(4) 0.3173(7) 0.7943(5) 0.0390(16) Uani 1 1 d . . .
H22 H 0.0690 0.3520 0.8122 0.047 Uiso 1 1 calc R . .
C23 C 0.1451(4) 0.3353(8) 0.7269(4) 0.0356(16) Uani 1 1 d . . .
H23 H 0.1249 0.3873 0.6884 0.043 Uiso 1 1 calc R A .
N24 N 0.5678(3) 0.2713(6) 0.4115(3) 0.0275(12) Uani 1 1 d . . .
C25 C 0.6161(4) 0.3690(7) 0.4020(4) 0.0291(14) Uani 1 1 d . . .
N26 N 0.6745(4) 0.3727(6) 0.3573(3) 0.0307(13) Uani 1 1 d . . .
C27 C 0.6825(4) 0.2602(7) 0.3202(4) 0.0309(15) Uani 1 1 d . . .
N28 N 0.6414(3) 0.1513(6) 0.3257(3) 0.0257(11) Uani 1 1 d . . .
C29 C 0.5852(4) 0.1649(7) 0.3709(4) 0.0262(13) Uani 1 1 d . . .
N30 N 0.6059(4) 0.4813(6) 0.4448(3) 0.0329(13) Uani 1 1 d . A .
N31 N 0.5602(4) 0.4803(6) 0.5033(3) 0.0351(14) Uani 1 1 d . A .
C32 C 0.5634(4) 0.6034(7) 0.5305(4) 0.0370(16) Uani 1 1 d . . .
H32 H 0.5371 0.6321 0.5729 0.044 Uiso 1 1 calc R A .
C33 C 0.6100(6) 0.6834(8) 0.4889(5) 0.047(2) Uani 1 1 d . . .
H33 H 0.6204 0.7745 0.4964 0.056 Uiso 1 1 calc R . .
C34 C 0.6377(5) 0.6033(7) 0.4348(4) 0.0374(17) Uani 1 1 d . . .
H34 H 0.6722 0.6276 0.3976 0.045 Uiso 1 1 calc R A .
N35 N 0.5381(3) 0.0547(5) 0.3778(3) 0.0252(11) Uani 1 1 d . A .
N36 N 0.5570(3) -0.0617(6) 0.3435(4) 0.0324(13) Uani 1 1 d . . .
C37 C 0.5003(5) -0.1417(7) 0.3577(5) 0.0383(17) Uani 1 1 d . . .
H37 H 0.4975 -0.2308 0.3416 0.046 Uiso 1 1 calc R . .
C38 C 0.4449(5) -0.0787(9) 0.3994(5) 0.044(2) Uani 1 1 d . . .
H38 H 0.3989 -0.1154 0.4156 0.053 Uiso 1 1 calc R A .
C39 C 0.4705(4) 0.0452(8) 0.4119(4) 0.0349(16) Uani 1 1 d . A .
H39 H 0.4461 0.1125 0.4391 0.042 Uiso 1 1 calc R . .
N40 N 0.7429(4) 0.2539(6) 0.2719(3) 0.0359(14) Uani 1 1 d . A .
N41 N 0.7529(5) 0.1457(8) 0.2285(4) 0.0498(19) Uani 1 1 d . . .
C42 C 0.8126(5) 0.1740(11) 0.1904(6) 0.056(3) Uani 1 1 d . . .
H42 H 0.8339 0.1163 0.1550 0.067 Uiso 1 1 calc R . .
C43 C 0.8419(6) 0.2991(11) 0.2075(5) 0.054(2) Uani 1 1 d . . .
H43 H 0.8849 0.3399 0.1870 0.065 Uiso 1 1 calc R A .
C44 C 0.7961(5) 0.3490(9) 0.2594(5) 0.047(2) Uani 1 1 d . A .
H44 H 0.7999 0.4329 0.2825 0.057 Uiso 1 1 calc R . .
B45A B 0.4500(8) 0.4881(13) 0.7327(6) 0.034(7) Uiso 0.75 1 d PD A 1
F46A F 0.3830(5) 0.4199(10) 0.7295(6) 0.062(3) Uiso 0.75 1 d PD A 1
F47A F 0.4377(6) 0.6239(8) 0.7284(6) 0.053(3) Uiso 0.75 1 d PD A 1
F48A F 0.4821(5) 0.4597(9) 0.7999(5) 0.047(3) Uiso 0.75 1 d PD A 1
F49A F 0.4955(5) 0.4513(9) 0.6745(5) 0.055(3) Uiso 0.75 1 d PD A 1
B45B B 0.4573(12) 0.495(2) 0.7304(12) 0.029(19) Uiso 0.25 1 d PD A 2
F46B F 0.3899(9) 0.4352(19) 0.7127(11) 0.032(5) Uiso 0.25 1 d PD A 2
F47B F 0.4907(12) 0.441(2) 0.7922(10) 0.032(7) Uiso 0.25 1 d PD A 2
F48B F 0.4443(11) 0.6292(14) 0.7435(11) 0.023(5) Uiso 0.25 1 d PD A 2
F49B F 0.5076(9) 0.4847(18) 0.6726(8) 0.023(4) Uiso 0.25 1 d PD A 2
B50A B 0.2669(9) -0.0053(18) 1.0061(9) 0.040(7) Uiso 0.50 1 d PD B 1
F51A F 0.2679(9) 0.0690(16) 0.9428(8) 0.080(5) Uiso 0.50 1 d PD B 1
F52A F 0.1968(6) -0.0409(12) 1.0292(7) 0.049(3) Uiso 0.50 1 d PD B 1
F53A F 0.3012(11) 0.071(2) 1.0617(10) 0.066(10) Uiso 0.50 1 d PD B 1
F54A F 0.3106(7) -0.1174(12) 0.9968(7) 0.052(3) Uiso 0.50 1 d PD B 1
B50B B 0.2657(9) 0.0179(17) 1.0003(9) 0.034(6) Uiso 0.50 1 d PD B 2
F51B F 0.2690(8) 0.1169(14) 0.9475(7) 0.063(4) Uiso 0.50 1 d PD B 2
F52B F 0.2946(9) 0.0697(14) 1.0658(7) 0.031(5) Uiso 0.50 1 d PD B 2
F53B F 0.1916(6) -0.0163(12) 1.0077(7) 0.050(3) Uiso 0.50 1 d PD B 2
F54B F 0.3080(8) -0.0889(13) 0.9796(8) 0.063(4) Uiso 0.50 1 d PD B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N31 2.193(6) . ?
Ag1 N10 2.286(6) . ?
Ag1 N3 2.398(6) . ?
Ag1 N24 2.573(6) . ?
Ag1 N15 2.951(7) . ?
Ag1 F49A 2.971(9) . ?
Ag1 F49B 3.133(16) . ?
Ag2 N20 2.245(5) . ?
Ag2 N36 2.286(6) 2_655 ?
Ag2 N28 2.400(6) 2_655 ?
Ag2 N5 2.466(6) . ?
Ag2 F51A 2.795(15) . ?
Ag2 F51B 2.904(13) . ?
Ag2 N41 2.906(8) 2_655 ?
N3 C4 1.333(9) . ?
N3 C8 1.346(10) . ?
C4 N5 1.307(9) . ?
C4 N9 1.398(9) . ?
N5 C6 1.313(9) . ?
C6 N7 1.338(9) . ?
C6 N19 1.386(10) . ?
N7 C8 1.314(10) . ?
C8 N14 1.391(9) . ?
N9 N10 1.349(9) . ?
N9 C13 1.380(9) . ?
N10 C11 1.307(11) . ?
C11 C12 1.407(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.358(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
N14 N15 1.361(10) . ?
N14 C18 1.378(10) . ?
N15 C16 1.329(11) . ?
C16 C17 1.404(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.341(12) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N19 N20 1.369(9) . ?
N19 C23 1.376(10) . ?
N20 C21 1.310(10) . ?
C21 C22 1.408(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.355(12) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
N24 C25 1.325(10) . ?
N24 C29 1.343(9) . ?
C25 N26 1.328(10) . ?
C25 N30 1.390(10) . ?
N26 C27 1.331(10) . ?
C27 N28 1.330(9) . ?
C27 N40 1.396(10) . ?
N28 C29 1.307(9) . ?
C29 N35 1.404(9) . ?
N30 N31 1.347(9) . ?
N30 C34 1.371(10) . ?
N31 C32 1.341(10) . ?
C32 C33 1.388(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.370(12) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
N35 C39 1.364(10) . ?
N35 N36 1.376(8) . ?
N36 C37 1.323(10) . ?
C37 C38 1.404(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.354(12) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
N40 N41 1.364(10) . ?
N40 C44 1.373(11) . ?
N41 C42 1.307(12) . ?
C42 C43 1.406(15) . ?
C42 H42 0.9500 . ?
C43 C44 1.350(13) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
B45A F48A 1.385(12) . ?
B45A F46A 1.385(15) . ?
B45A F49A 1.389(13) . ?
B45A F47A 1.395(12) . ?
B45B F46B 1.390(18) . ?
B45B F49B 1.390(18) . ?
B45B F47B 1.393(18) . ?
B45B F48B 1.394(18) . ?
B50A F52A 1.372(15) . ?
B50A F51A 1.378(16) . ?
B50A F54A 1.388(16) . ?
B50A F53A 1.414(16) . ?
B50B F54B 1.372(15) . ?
B50B F53B 1.378(15) . ?
B50B F51B 1.390(17) . ?
B50B F52B 1.403(14) . ?

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
N31 Ag1 N10 153.5(3) . . ?
N31 Ag1 N3 131.8(2) . . ?
N10 Ag1 N3 70.0(2) . . ?
N31 Ag1 N24 68.5(2) . . ?
N10 Ag1 N24 109.8(2) . . ?
N3 Ag1 N24 132.64(19) . . ?
N31 Ag1 N15 79.8(2) . . ?
N10 Ag1 N15 126.2(2) . . ?
N3 Ag1 N15 58.84(19) . . ?
N24 Ag1 N15 94.13(19) . . ?
N31 Ag1 F49A 79.1(2) . . ?
N10 Ag1 F49A 93.4(2) . . ?
N3 Ag1 F49A 79.1(2) . . ?
N24 Ag1 F49A 145.2(2) . . ?
N15 Ag1 F49A 92.4(2) . . ?
N31 Ag1 F49B 72.2(4) . . ?
N10 Ag1 F49B 99.3(4) . . ?
N3 Ag1 F49B 84.5(3) . . ?
N24 Ag1 F49B 138.5(3) . . ?
N15 Ag1 F49B 91.7(3) . . ?
N20 Ag2 N36 144.0(2) . 2_655 ?
N20 Ag2 N28 141.1(2) . 2_655 ?
N36 Ag2 N28 68.9(2) 2_655 2_655 ?
N20 Ag2 N5 69.8(2) . . ?
N36 Ag2 N5 113.7(2) 2_655 . ?
N28 Ag2 N5 124.35(19) 2_655 . ?
N20 Ag2 F51A 77.7(4) . . ?
N36 Ag2 F51A 90.4(4) 2_655 . ?
N28 Ag2 F51A 84.0(4) 2_655 . ?
N5 Ag2 F51A 147.3(4) . . ?
N20 Ag2 F51B 72.9(3) . . ?
N36 Ag2 F51B 89.8(3) 2_655 . ?
N28 Ag2 F51B 92.8(3) 2_655 . ?
N5 Ag2 F51B 140.7(3) . . ?
N20 Ag2 N41 91.8(2) . 2_655 ?
N36 Ag2 N41 124.1(2) 2_655 2_655 ?
N28 Ag2 N41 59.6(2) 2_655 2_655 ?
N5 Ag2 N41 81.5(2) . 2_655 ?
F51A Ag2 N41 103.8(4) . 2_655 ?
F51B Ag2 N41 111.9(3) . 2_655 ?
C4 N3 C8 112.0(6) . . ?
C4 N3 Ag1 113.6(5) . . ?
C8 N3 Ag1 127.3(5) . . ?
N5 C4 N3 127.4(6) . . ?
N5 C4 N9 118.2(6) . . ?
N3 C4 N9 114.2(6) . . ?
C4 N5 C6 113.5(6) . . ?
C4 N5 Ag2 129.0(4) . . ?
C6 N5 Ag2 112.6(5) . . ?
N5 C6 N7 127.3(7) . . ?
N5 C6 N19 116.5(6) . . ?
N7 C6 N19 116.2(7) . . ?
C8 N7 C6 112.4(6) . . ?
N7 C8 N3 127.2(7) . . ?
N7 C8 N14 116.9(7) . . ?
N3 C8 N14 115.9(7) . . ?
N10 N9 C13 111.4(6) . . ?
N10 N9 C4 121.8(6) . . ?
C13 N9 C4 126.8(6) . . ?
C11 N10 N9 105.1(6) . . ?
C11 N10 Ag1 139.9(6) . . ?
N9 N10 Ag1 114.9(4) . . ?
N10 C11 C12 112.3(7) . . ?
N10 C11 H11 123.9 . . ?
C12 C11 H11 123.9 . . ?
C13 C12 C11 104.9(7) . . ?
C13 C12 H12 127.6 . . ?
C11 C12 H12 127.6 . . ?
C12 C13 N9 106.4(7) . . ?
C12 C13 H13 126.8 . . ?
N9 C13 H13 126.8 . . ?
N15 N14 C18 112.3(6) . . ?
N15 N14 C8 120.4(6) . . ?
C18 N14 C8 126.9(7) . . ?
C16 N15 N14 103.2(7) . . ?
C16 N15 Ag1 135.8(6) . . ?
N14 N15 Ag1 104.8(4) . . ?
N15 C16 C17 112.4(8) . . ?
N15 C16 H16 123.8 . . ?
C17 C16 H16 123.8 . . ?
C18 C17 C16 105.7(7) . . ?
C18 C17 H17 127.1 . . ?
C16 C17 H17 127.1 . . ?
C17 C18 N14 106.3(8) . . ?
C17 C18 H18 126.8 . . ?
N14 C18 H18 126.8 . . ?
N20 N19 C23 110.3(6) . . ?
N20 N19 C6 120.6(6) . . ?
C23 N19 C6 128.7(6) . . ?
C21 N20 N19 105.5(6) . . ?
C21 N20 Ag2 137.3(6) . . ?
N19 N20 Ag2 117.1(4) . . ?
N20 C21 C22 111.7(7) . . ?
N20 C21 H21 124.2 . . ?
C22 C21 H21 124.2 . . ?
C23 C22 C21 105.3(7) . . ?
C23 C22 H22 127.4 . . ?
C21 C22 H22 127.4 . . ?
C22 C23 N19 107.2(7) . . ?
C22 C23 H23 126.4 . . ?
N19 C23 H23 126.4 . . ?
C25 N24 C29 112.0(6) . . ?
C25 N24 Ag1 109.7(4) . . ?
C29 N24 Ag1 133.1(5) . . ?
N24 C25 N26 128.0(7) . . ?
N24 C25 N30 116.9(7) . . ?
N26 C25 N30 115.1(6) . . ?
C25 N26 C27 111.9(6) . . ?
N28 C27 N26 127.6(7) . . ?
N28 C27 N40 116.1(6) . . ?
N26 C27 N40 116.3(6) . . ?
C29 N28 C27 112.7(6) . . ?
C29 N28 Ag2 115.2(5) . 2_654 ?
C27 N28 Ag2 128.6(5) . 2_654 ?
N28 C29 N24 127.6(7) . . ?
N28 C29 N35 115.8(6) . . ?
N24 C29 N35 116.6(6) . . ?
N31 N30 C34 111.3(6) . . ?
N31 N30 C25 121.2(6) . . ?
C34 N30 C25 127.4(7) . . ?
C32 N31 N30 105.1(6) . . ?
C32 N31 Ag1 134.1(5) . . ?
N30 N31 Ag1 120.9(5) . . ?
N31 C32 C33 111.5(7) . . ?
N31 C32 H32 124.3 . . ?
C33 C32 H32 124.3 . . ?
C34 C33 C32 105.4(7) . . ?
C34 C33 H33 127.3 . . ?
C32 C33 H33 127.3 . . ?
C33 C34 N30 106.7(7) . . ?
C33 C34 H34 126.6 . . ?
N30 C34 H34 126.6 . . ?
C39 N35 N36 111.4(6) . . ?
C39 N35 C29 129.1(6) . . ?
N36 N35 C29 119.5(5) . . ?
C37 N36 N35 104.2(6) . . ?
C37 N36 Ag2 139.1(5) . 2_654 ?
N35 N36 Ag2 115.5(4) . 2_654 ?
N36 C37 C38 111.8(7) . . ?
N36 C37 H37 124.1 . . ?
C38 C37 H37 124.1 . . ?
C39 C38 C37 105.7(7) . . ?
C39 C38 H38 127.1 . . ?
C37 C38 H38 127.1 . . ?
C38 C39 N35 106.9(7) . . ?
C38 C39 H39 126.6 . . ?
N35 C39 H39 126.6 . . ?
N41 N40 C44 112.0(7) . . ?
N41 N40 C27 120.3(6) . . ?
C44 N40 C27 127.6(7) . . ?
C42 N41 N40 103.9(8) . . ?
N41 C42 C43 112.6(8) . . ?
N41 C42 H42 123.7 . . ?
C43 C42 H42 123.7 . . ?
C44 C43 C42 105.4(8) . . ?
C44 C43 H43 127.3 . . ?
C42 C43 H43 127.3 . . ?
C43 C44 N40 106.0(8) . . ?
C43 C44 H44 127.0 . . ?
N40 C44 H44 127.0 . . ?
F48A B45A F46A 107.1(11) . . ?
F48A B45A F49A 112.2(10) . . ?
F46A B45A F49A 110.0(10) . . ?
F48A B45A F47A 108.6(10) . . ?
F46A B45A F47A 110.6(10) . . ?
F49A B45A F47A 108.3(11) . . ?
B45A F49A Ag1 144.0(8) . . ?
F46B B45B F49B 110.6(16) . . ?
F46B B45B F47B 112.6(16) . . ?
F49B B45B F47B 107.7(15) . . ?
F46B B45B F48B 108.7(15) . . ?
F49B B45B F48B 108.4(16) . . ?
F47B B45B F48B 108.7(15) . . ?
B45B F49B Ag1 128.8(12) . . ?
F52A B50A F51A 114.4(14) . . ?
F52A B50A F54A 109.8(13) . . ?
F51A B50A F54A 109.7(13) . . ?
F52A B50A F53A 108.7(13) . . ?
F51A B50A F53A 107.4(14) . . ?
F54A B50A F53A 106.6(14) . . ?
B50A F51A Ag2 142.6(12) . . ?
F54B B50B F53B 111.1(13) . . ?
F54B B50B F51B 110.8(13) . . ?
F53B B50B F51B 106.8(13) . . ?
F54B B50B F52B 109.0(13) . . ?
F53B B50B F52B 111.4(12) . . ?
F51B B50B F52B 107.7(12) . . ?
B50B F51B Ag2 123.1(10) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        72.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.107
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone/diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic1-66a
_database_code_depnum_ccdc_archive 'CCDC 1569524'
_audit_update_record             
;
2018-01-08 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'catena-[2,4,6-tri(pyrazol-1-yl)-1,3,5-triazine]silver(I)tetrafluoroborate nitromethane solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H9 Ag N9, B F4, C H3 N O2'
_chemical_formula_sum            'C13 H12 Ag B F4 N10 O2'
_chemical_formula_weight         535.01

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'
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'
Ag Ag 0.1306 4.2820 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.8501(6)
_cell_length_b                   12.4336(6)
_cell_length_c                   14.5101(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.445(7)
_cell_angle_gamma                90.00
_cell_volume                     1856.94(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5076
_cell_measurement_theta_min      4.45
_cell_measurement_theta_max      73.66

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    9.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.331
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8889
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0658
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.30
_diffrn_reflns_theta_max         73.85
_reflns_number_total             5181
_reflns_number_gt                4992
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'local program'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The crystal was refined as a racemic twin.

 The asymmetric contains two formula units, with monomer units from two
 different coordination polymer chains of the silver complex. No positional 
 disorder is present in the model, but DELU restraints were applied to 
 address non-positive-definite errors in atoms N6 and C17. All non-H
 atoms were refined anisotropically, and H atoms were placed in calculated
 positions and refined using a riding model. There are twelve residual
 Fourier peaks of between 2.0-5.1 e.Å⁻³, most of them close to one
 or the other of the two silver ions. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1781P)²+6.6582P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.150(17)
_refine_ls_number_reflns         5181
_refine_ls_number_parameters     562
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0864
_refine_ls_wR_factor_ref         0.2241
_refine_ls_wR_factor_gt          0.2219
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.93747(8) 0.56268(7) 0.58357(6) 0.0265(3) Uani 1 1 d . . .
N2 N 0.8773(11) 0.4185(9) 0.4693(8) 0.023(2) Uani 1 1 d U . .
C3 C 0.8422(11) 0.4463(10) 0.3752(9) 0.019(2) Uani 1 1 d . . .
N4 N 0.8330(11) 0.3817(9) 0.3008(8) 0.026(2) Uani 1 1 d U . .
C5 C 0.8690(11) 0.2799(10) 0.3287(9) 0.0195(19) Uani 1 1 d U . .
N6 N 0.8990(9) 0.2423(8) 0.4149(8) 0.0172(17) Uani 1 1 d U . .
C7 C 0.9042(12) 0.3167(10) 0.4845(9) 0.019(2) Uani 1 1 d U . .
N8 N 0.8041(9) 0.5534(8) 0.3536(7) 0.020(2) Uani 1 1 d . . .
N9 N 0.8125(10) 0.6258(9) 0.4278(8) 0.022(2) Uani 1 1 d . . .
C10 C 0.7657(13) 0.7164(10) 0.3824(10) 0.026(3) Uani 1 1 d . . .
H10 H 0.7601 0.7822 0.4141 0.031 Uiso 1 1 calc R . .
C11 C 0.7248(14) 0.7022(11) 0.2803(10) 0.031(3) Uani 1 1 d . . .
H11 H 0.6873 0.7555 0.2327 0.037 Uiso 1 1 calc R . .
C12 C 0.7499(14) 0.5960(12) 0.2627(11) 0.031(3) Uani 1 1 d . . .
H12 H 0.7334 0.5610 0.2017 0.037 Uiso 1 1 calc R . .
N13 N 0.9284(9) 0.2783(10) 0.5790(7) 0.021(2) Uani 1 1 d U . .
N14 N 0.9570(11) 0.3499(9) 0.6564(8) 0.026(2) Uani 1 1 d U . .
C15 C 0.9641(13) 0.2861(11) 0.7320(10) 0.025(2) Uani 1 1 d U . .
H15 H 0.9851 0.3107 0.7971 0.031 Uiso 1 1 calc R . .
C16 C 0.9359(14) 0.1744(12) 0.7030(9) 0.029(2) Uani 1 1 d U . .
H16 H 0.9333 0.1145 0.7430 0.034 Uiso 1 1 calc R . .
C17 C 0.9139(11) 0.1754(11) 0.6048(9) 0.025(2) Uani 1 1 d U . .
H17 H 0.8925 0.1151 0.5625 0.030 Uiso 1 1 calc R . .
N18 N 0.8704(11) 0.2112(10) 0.2538(8) 0.029(2) Uani 1 1 d . . .
N19 N 0.9278(13) 0.1128(11) 0.2725(9) 0.036(3) Uani 1 1 d . . .
C20 C 0.9154(17) 0.0704(16) 0.1891(11) 0.047(4) Uani 1 1 d . . .
H20 H 0.9464 0.0009 0.1804 0.057 Uiso 1 1 calc R . .
C21 C 0.851(3) 0.139(2) 0.1130(14) 0.075(8) Uani 1 1 d . . .
H21 H 0.8287 0.1249 0.0453 0.090 Uiso 1 1 calc R . .
C22 C 0.8259(18) 0.2307(16) 0.1563(12) 0.047(4) Uani 1 1 d . . .
H22 H 0.7859 0.2946 0.1249 0.057 Uiso 1 1 calc R . .
Ag23 Ag 0.63013(9) 0.18676(7) 0.58531(6) 0.0248(3) Uani 1 1 d . . .
N24 N 0.5337(9) 0.5082(8) 0.4240(7) 0.0154(19) Uani 1 1 d . . .
C25 C 0.4988(12) 0.4726(9) 0.3327(9) 0.019(2) Uani 1 1 d . . .
N26 N 0.5131(9) 0.3723(9) 0.3044(7) 0.0176(19) Uani 1 1 d . . .
C27 C 0.5638(10) 0.3063(10) 0.3782(8) 0.017(2) Uani 1 1 d . . .
N28 N 0.6005(9) 0.3306(8) 0.4726(7) 0.0147(18) Uani 1 1 d . . .
C29 C 0.5874(10) 0.4339(10) 0.4889(8) 0.016(2) Uani 1 1 d . . .
N30 N 0.4429(11) 0.5428(8) 0.2576(8) 0.022(2) Uani 1 1 d . . .
N31 N 0.4058(13) 0.6458(9) 0.2763(8) 0.030(3) Uani 1 1 d . . .
C32 C 0.3750(16) 0.6947(13) 0.1931(10) 0.036(3) Uani 1 1 d . . .
H32 H 0.3448 0.7668 0.1830 0.043 Uiso 1 1 calc R . .
C33 C 0.3922(17) 0.6267(14) 0.1185(11) 0.038(3) Uani 1 1 d . . .
H33 H 0.3753 0.6444 0.0519 0.046 Uiso 1 1 calc R . .
C34 C 0.4368(15) 0.5334(12) 0.1614(10) 0.032(3) Uani 1 1 d . . .
H34 H 0.4599 0.4720 0.1315 0.039 Uiso 1 1 calc R . .
N35 N 0.6369(8) 0.4690(9) 0.5847(6) 0.0121(19) Uani 1 1 d . . .
N36 N 0.6664(11) 0.4022(9) 0.6616(8) 0.026(2) Uani 1 1 d . . .
C37 C 0.7180(13) 0.4648(12) 0.7399(10) 0.030(3) Uani 1 1 d . . .
H38 H 0.7455 0.4405 0.8053 0.036 Uiso 1 1 calc R . .
C38 C 0.7253(10) 0.5721(11) 0.7101(8) 0.021(2) Uani 1 1 d . . .
H37 H 0.7602 0.6315 0.7512 0.025 Uiso 1 1 calc R . .
C39 C 0.6731(12) 0.5745(11) 0.6115(9) 0.022(2) Uani 1 1 d . . .
H39 H 0.6635 0.6352 0.5701 0.027 Uiso 1 1 calc R . .
N40 N 0.5839(9) 0.2007(9) 0.3568(6) 0.0184(19) Uani 1 1 d . . .
N41 N 0.6248(11) 0.1250(10) 0.4262(7) 0.022(2) Uani 1 1 d . . .
C42 C 0.6399(10) 0.0403(10) 0.3799(10) 0.022(3) Uani 1 1 d . . .
H42 H 0.6720 -0.0256 0.4116 0.027 Uiso 1 1 calc R . .
C43 C 0.6057(12) 0.0529(11) 0.2806(9) 0.024(2) Uani 1 1 d . . .
H43 H 0.6066 -0.0001 0.2336 0.029 Uiso 1 1 calc R . .
C44 C 0.5695(12) 0.1608(10) 0.2641(9) 0.021(2) Uani 1 1 d . . .
H44 H 0.5416 0.1982 0.2040 0.026 Uiso 1 1 calc R . .
B45 B 0.2069(12) 0.3749(11) 0.3852(9) 0.018(2) Uani 1 1 d . . .
F46 F 0.3245(7) 0.3365(7) 0.4478(6) 0.0328(18) Uani 1 1 d . . .
F47 F 0.1328(7) 0.4149(7) 0.4426(6) 0.0300(17) Uani 1 1 d . . .
F48 F 0.1382(8) 0.2940(8) 0.3282(6) 0.038(2) Uani 1 1 d . . .
F49 F 0.2308(8) 0.4580(8) 0.3290(6) 0.0343(18) Uani 1 1 d . . .
B50 B 0.538(3) 0.4034(17) -0.0296(15) 0.048(5) Uani 1 1 d . . .
F51 F 0.5443(15) 0.3445(12) 0.0538(8) 0.073(4) Uani 1 1 d . . .
F52 F 0.4873(18) 0.5059(12) -0.0302(10) 0.078(4) Uani 1 1 d . . .
F53 F 0.450(2) 0.3537(14) -0.1076(9) 0.093(5) Uani 1 1 d . . .
F54 F 0.657(2) 0.397(2) -0.0466(15) 0.118(7) Uani 1 1 d . . .
C55 C 0.692(3) 0.693(3) -0.022(2) 0.091(9) Uani 1 1 d . . .
H55A H 0.6285 0.6466 -0.0068 0.136 Uiso 1 1 calc R . .
H55B H 0.6638 0.7090 -0.0916 0.136 Uiso 1 1 calc R . .
H55C H 0.7007 0.7605 0.0148 0.136 Uiso 1 1 calc R . .
N56 N 0.8179(18) 0.639(2) 0.0050(12) 0.065(5) Uani 1 1 d . . .
O57 O 0.866(2) 0.608(2) 0.0873(11) 0.100(8) Uani 1 1 d . . .
O58 O 0.872(2) 0.628(2) -0.0572(13) 0.103(8) Uani 1 1 d . . .
C59 C 1.074(3) 0.399(3) 0.1145(19) 0.088(9) Uani 1 1 d . . .
H59A H 1.1690 0.3975 0.1424 0.132 Uiso 1 1 calc R . .
H59B H 1.0363 0.3437 0.1455 0.132 Uiso 1 1 calc R . .
H59C H 1.0418 0.4700 0.1256 0.132 Uiso 1 1 calc R . .
N60 N 1.037(2) 0.3785(18) 0.0110(12) 0.066(5) Uani 1 1 d . . .
O61 O 1.111(3) 0.3937(17) -0.0290(13) 0.098(7) Uani 1 1 d . . .
O62 O 0.921(2) 0.350(2) -0.0299(15) 0.100(7) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N19 2.226(12) 2_756 ?
Ag1 N9 2.372(11) . ?
Ag1 N2 2.388(11) . ?
Ag1 N14 2.832(11) . ?
Ag1 N6 2.849(10) 2_756 ?
N2 C7 1.302(17) . ?
N2 C3 1.341(17) . ?
C3 N4 1.324(16) . ?
C3 N8 1.401(16) . ?
N4 C5 1.349(17) . ?
C5 N6 1.277(17) . ?
C5 N18 1.386(17) . ?
N6 C7 1.357(15) . ?
C7 N13 1.396(16) . ?
N8 C12 1.370(18) . ?
N8 N9 1.384(15) . ?
N9 C10 1.322(17) . ?
C10 C11 1.42(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.39(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
N13 C17 1.356(19) . ?
N13 N14 1.389(16) . ?
N14 C15 1.336(18) . ?
C15 C16 1.455(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.367(18) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
N18 N19 1.361(17) . ?
N18 C22 1.36(2) . ?
N19 C20 1.29(2) . ?
C20 C21 1.40(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.37(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
Ag23 N31 2.223(12) 2_646 ?
Ag23 N28 2.376(10) . ?
Ag23 N41 2.416(11) . ?
Ag23 N24 2.821(10) 2_646 ?
Ag23 N36 2.877(12) . ?
N24 C29 1.316(16) . ?
N24 C25 1.334(16) . ?
C25 N26 1.337(16) . ?
C25 N30 1.378(17) . ?
N26 C27 1.323(16) . ?
C27 N28 1.334(15) . ?
C27 N40 1.383(17) . ?
N28 C29 1.322(16) . ?
C29 N35 1.392(14) . ?
N30 C34 1.381(18) . ?
N30 N31 1.394(15) . ?
N31 C32 1.297(19) . ?
C32 C33 1.43(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.33(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
N35 N36 1.347(15) . ?
N35 C39 1.388(17) . ?
N36 C37 1.344(18) . ?
C37 C38 1.41(2) . ?
C37 H38 0.9500 . ?
C38 C39 1.362(17) . ?
C38 H37 0.9500 . ?
C39 H39 0.9500 . ?
N40 N41 1.347(15) . ?
N40 C44 1.395(15) . ?
N41 C42 1.287(17) . ?
C42 C43 1.379(19) . ?
C42 H42 0.9500 . ?
C43 C44 1.396(18) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
B45 F48 1.364(16) . ?
B45 F49 1.391(16) . ?
B45 F46 1.396(14) . ?
B45 F47 1.418(16) . ?
B50 F53 1.38(3) . ?
B50 F54 1.39(3) . ?
B50 F52 1.39(3) . ?
B50 F51 1.40(2) . ?
C55 N56 1.46(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
N56 O57 1.20(2) . ?
N56 O58 1.23(3) . ?
C59 N60 1.45(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
N60 O61 1.14(3) . ?
N60 O62 1.26(3) . ?

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
N19 Ag1 N9 144.0(4) 2_756 . ?
N19 Ag1 N2 144.6(5) 2_756 . ?
N9 Ag1 N2 68.8(4) . . ?
N19 Ag1 N14 87.8(4) 2_756 . ?
N9 Ag1 N14 128.1(4) . . ?
N2 Ag1 N14 61.9(4) . . ?
N19 Ag1 N6 63.3(4) 2_756 2_756 ?
N9 Ag1 N6 85.1(3) . 2_756 ?
N2 Ag1 N6 128.8(3) . 2_756 ?
N14 Ag1 N6 139.2(3) . 2_756 ?
C7 N2 C3 113.5(11) . . ?
C7 N2 Ag1 127.9(9) . . ?
C3 N2 Ag1 116.1(8) . . ?
N4 C3 N2 126.7(12) . . ?
N4 C3 N8 116.9(11) . . ?
N2 C3 N8 116.2(11) . . ?
C3 N4 C5 112.6(11) . . ?
N6 C5 N4 126.7(11) . . ?
N6 C5 N18 118.7(11) . . ?
N4 C5 N18 114.6(11) . . ?
C5 N6 C7 114.7(10) . . ?
N2 C7 N6 125.6(12) . . ?
N2 C7 N13 117.5(11) . . ?
N6 C7 N13 116.6(11) . . ?
C12 N8 N9 113.6(11) . . ?
C12 N8 C3 126.1(11) . . ?
N9 N8 C3 120.2(10) . . ?
C10 N9 N8 104.2(10) . . ?
C10 N9 Ag1 140.4(9) . . ?
N8 N9 Ag1 113.8(8) . . ?
N9 C10 C11 111.0(12) . . ?
N9 C10 H10 124.5 . . ?
C11 C10 H10 124.5 . . ?
C12 C11 C10 107.2(12) . . ?
C12 C11 H11 126.4 . . ?
C10 C11 H11 126.4 . . ?
N8 C12 C11 103.9(12) . . ?
N8 C12 H12 128.1 . . ?
C11 C12 H12 128.1 . . ?
C17 N13 N14 113.4(10) . . ?
C17 N13 C7 126.3(11) . . ?
N14 N13 C7 119.9(11) . . ?
C15 N14 N13 102.9(11) . . ?
C15 N14 Ag1 147.1(9) . . ?
N13 N14 Ag1 109.0(7) . . ?
N14 C15 C16 112.2(12) . . ?
N14 C15 H15 123.9 . . ?
C16 C15 H15 123.9 . . ?
C17 C16 C15 104.1(12) . . ?
C17 C16 H16 127.9 . . ?
C15 C16 H16 127.9 . . ?
N13 C17 C16 107.4(12) . . ?
N13 C17 H17 126.3 . . ?
C16 C17 H17 126.3 . . ?
N19 N18 C22 110.9(12) . . ?
N19 N18 C5 121.0(11) . . ?
C22 N18 C5 128.0(13) . . ?
C20 N19 N18 106.0(12) . . ?
C20 N19 Ag1 127.6(11) . 2_746 ?
N18 N19 Ag1 124.2(9) . 2_746 ?
N19 C20 C21 111.8(17) . . ?
N19 C20 H20 124.1 . . ?
C21 C20 H20 124.1 . . ?
C22 C21 C20 105.5(15) . . ?
C22 C21 H21 127.2 . . ?
C20 C21 H21 127.2 . . ?
N18 C22 C21 105.8(16) . . ?
N18 C22 H22 127.1 . . ?
C21 C22 H22 127.1 . . ?
N31 Ag23 N28 140.4(4) 2_646 . ?
N31 Ag23 N41 146.4(4) 2_646 . ?
N28 Ag23 N41 67.9(4) . . ?
N31 Ag23 N24 64.8(4) 2_646 2_646 ?
N28 Ag23 N24 127.9(3) . 2_646 ?
N41 Ag23 N24 83.1(3) . 2_646 ?
N31 Ag23 N36 84.7(4) 2_646 . ?
N28 Ag23 N36 62.4(3) . . ?
N41 Ag23 N36 128.5(4) . . ?
N24 Ag23 N36 139.3(3) 2_646 . ?
C29 N24 C25 113.6(10) . . ?
N24 C25 N26 126.2(11) . . ?
N24 C25 N30 119.4(11) . . ?
N26 C25 N30 114.4(11) . . ?
C27 N26 C25 112.8(10) . . ?
N26 C27 N28 127.1(12) . . ?
N26 C27 N40 117.5(10) . . ?
N28 C27 N40 115.4(10) . . ?
C29 N28 C27 112.9(10) . . ?
C29 N28 Ag23 127.4(8) . . ?
C27 N28 Ag23 117.9(8) . . ?
N24 C29 N28 127.0(11) . . ?
N24 C29 N35 115.9(10) . . ?
N28 C29 N35 117.0(11) . . ?
C25 N30 C34 127.9(11) . . ?
C25 N30 N31 120.7(10) . . ?
C34 N30 N31 110.4(11) . . ?
C32 N31 N30 104.8(11) . . ?
C32 N31 Ag23 131.8(10) . 2_656 ?
N30 N31 Ag23 122.0(8) . 2_656 ?
N31 C32 C33 111.7(14) . . ?
N31 C32 H32 124.1 . . ?
C33 C32 H32 124.1 . . ?
C34 C33 C32 105.9(13) . . ?
C34 C33 H33 127.0 . . ?
C32 C33 H33 127.0 . . ?
C33 C34 N30 107.1(13) . . ?
C33 C34 H34 126.5 . . ?
N30 C34 H34 126.5 . . ?
N36 N35 C39 112.2(10) . . ?
N36 N35 C29 123.3(11) . . ?
C39 N35 C29 124.2(10) . . ?
C37 N36 N35 105.6(11) . . ?
C37 N36 Ag23 146.5(9) . . ?
N35 N36 Ag23 106.7(7) . . ?
N36 C37 C38 109.7(12) . . ?
N36 C37 H38 125.1 . . ?
C38 C37 H38 125.1 . . ?
C39 C38 C37 107.3(11) . . ?
C39 C38 H37 126.4 . . ?
C37 C38 H37 126.4 . . ?
C38 C39 N35 105.1(11) . . ?
C38 C39 H39 127.4 . . ?
N35 C39 H39 127.4 . . ?
N41 N40 C27 122.2(10) . . ?
N41 N40 C44 112.5(10) . . ?
C27 N40 C44 125.2(10) . . ?
C42 N41 N40 104.3(10) . . ?
C42 N41 Ag23 142.2(9) . . ?
N40 N41 Ag23 113.3(8) . . ?
N41 C42 C43 114.6(11) . . ?
N41 C42 H42 122.7 . . ?
C43 C42 H42 122.7 . . ?
C42 C43 C44 104.9(11) . . ?
C42 C43 H43 127.6 . . ?
C44 C43 H43 127.6 . . ?
N40 C44 C43 103.7(10) . . ?
N40 C44 H44 128.1 . . ?
C43 C44 H44 128.1 . . ?
F48 B45 F49 111.1(10) . . ?
F48 B45 F46 110.7(10) . . ?
F49 B45 F46 109.5(10) . . ?
F48 B45 F47 108.2(10) . . ?
F49 B45 F47 109.3(10) . . ?
F46 B45 F47 108.0(10) . . ?
F53 B50 F54 105.6(18) . . ?
F53 B50 F52 104(2) . . ?
F54 B50 F52 116(2) . . ?
F53 B50 F51 107.9(18) . . ?
F54 B50 F51 110(2) . . ?
F52 B50 F51 113.3(15) . . ?
N56 C55 H55A 109.5 . . ?
N56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O57 N56 O58 122(2) . . ?
O57 N56 C55 119(2) . . ?
O58 N56 C55 118(2) . . ?
N60 C59 H59A 109.5 . . ?
N60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O61 N60 O62 124(2) . . ?
O61 N60 C59 119(2) . . ?
O62 N60 C59 116(2) . . ?

_diffrn_measured_fraction_theta_max 0.936
_diffrn_reflns_theta_full        72.00
_diffrn_measured_fraction_theta_full 0.953
_refine_diff_density_max         5.127
_refine_diff_density_min         -1.653
_refine_diff_density_rms         0.304
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Nitromethane/diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ic66ClO4
_database_code_depnum_ccdc_archive 'CCDC 1569523'
_audit_update_record             
;
2018-01-08 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
catena-[2,4,6-tri(pyrazol-1-yl)-1,3,5-triazine]silver(I) perchlorate
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H9 Ag N9, Cl O4'
_chemical_formula_sum            'C12 H9 Ag Cl N9 O4'
_chemical_formula_weight         486.60

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'
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'
Ag Ag 0.1306 4.2820 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'

_cell_length_a                   18.3941(9)
_cell_length_b                   10.1003(3)
_cell_length_c                   18.0884(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3360.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    2944
_cell_measurement_theta_min      4.89
_cell_measurement_theta_max      73.46

_exptl_crystal_description       'rectangular prism'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.924
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920
_exptl_absorpt_coefficient_mu    11.498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8711
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.38
_diffrn_reflns_theta_max         73.57
_reflns_number_total             4890
_reflns_number_gt                4107
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'local program'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The crystal was refined as a racemic twin.

 The asymmetric unit contains two formula units of the coordination polymer.
 That is, two silver atoms, two organic ligands and two perchlorate ions.
 Both anions are disordered, one over two orientations with a refined 
 0.75:0.25 occupancy ratio and the other over three sites which were 
 modelled as equally occupied. The refined restraints Cl---O = 1.43(2) and
 O...O = 2.34(2) were applied to the disordered anions. All non-H atoms
 with occupancy >0.5 were refined anisotropically, and H atoms were 
 placed in calculated positions and refined using a riding model.

 The highest residual Fourier peak of +3.2 e.Å⁻³ is 1.0 Å from Ag1.
 There are no other residual Fourier peaks >+1.0 e.Å⁻³.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1151P)²+5.1244P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.522(17)
_refine_ls_number_reflns         4890
_refine_ls_number_parameters     524
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.1840
_refine_ls_wR_factor_gt          0.1698
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.50584(6) 0.29997(9) 0.53704(7) 0.0608(3) Uani 1 1 d . . .
Ag2 Ag 0.32501(5) 0.06918(9) 0.79803(7) 0.0519(3) Uani 1 1 d . . .
N3 N 0.3815(5) 0.2589(8) 0.5688(5) 0.0359(19) Uani 1 1 d . . .
C4 C 0.3742(6) 0.1679(9) 0.6209(6) 0.033(2) Uani 1 1 d . . .
N5 N 0.3215(5) 0.1583(8) 0.6710(5) 0.0336(19) Uani 1 1 d . . .
C6 C 0.2720(6) 0.2551(10) 0.6637(7) 0.035(2) Uani 1 1 d . . .
N7 N 0.2703(5) 0.3513(8) 0.6131(6) 0.038(2) Uani 1 1 d . . .
C8 C 0.3261(7) 0.3470(10) 0.5695(7) 0.040(3) Uani 1 1 d . . .
N9 N 0.4287(5) 0.0728(8) 0.6239(5) 0.0341(19) Uani 1 1 d . A .
N10 N 0.4960(5) 0.0987(9) 0.5938(5) 0.038(2) Uani 1 1 d . A .
C11 C 0.5340(7) -0.0133(12) 0.6063(8) 0.051(3) Uani 1 1 d . . .
H11 H 0.5828 -0.0271 0.5908 0.061 Uiso 1 1 calc R A .
C12 C 0.4926(7) -0.1062(12) 0.6447(8) 0.047(3) Uani 1 1 d . . .
H12 H 0.5078 -0.1918 0.6599 0.056 Uiso 1 1 calc R . .
C13 C 0.4259(6) -0.0504(9) 0.6563(6) 0.035(2) Uani 1 1 d . . .
H13 H 0.3859 -0.0887 0.6816 0.041 Uiso 1 1 calc R A .
N14 N 0.3347(6) 0.4503(8) 0.5183(6) 0.043(2) Uani 1 1 d . A .
N15 N 0.3861(7) 0.4490(10) 0.4657(7) 0.055(3) Uani 1 1 d . A .
C16 C 0.3808(10) 0.5598(14) 0.4312(9) 0.063(4) Uani 1 1 d . . .
H16 H 0.4105 0.5841 0.3904 0.075 Uiso 1 1 calc R A .
C17 C 0.3250(8) 0.6420(14) 0.4613(10) 0.063(4) Uani 1 1 d . . .
H17 H 0.3111 0.7283 0.4460 0.075 Uiso 1 1 calc R . .
C18 C 0.2963(8) 0.5680(11) 0.5172(10) 0.057(4) Uani 1 1 d . . .
H18 H 0.2575 0.5925 0.5490 0.068 Uiso 1 1 calc R A .
N19 N 0.2177(5) 0.2589(9) 0.7168(6) 0.040(2) Uani 1 1 d . A .
N20 N 0.2269(5) 0.1941(9) 0.7835(7) 0.048(3) Uani 1 1 d . A .
C21 C 0.1686(7) 0.2266(13) 0.8200(8) 0.050(3) Uani 1 1 d . . .
H21 H 0.1594 0.1969 0.8690 0.060 Uiso 1 1 calc R B .
C22 C 0.1199(7) 0.3096(12) 0.7811(10) 0.060(4) Uani 1 1 d . . .
H22 H 0.0743 0.3432 0.7971 0.072 Uiso 1 1 calc R . .
C23 C 0.1537(6) 0.3294(11) 0.7162(10) 0.052(4) Uani 1 1 d . . .
H23 H 0.1364 0.3827 0.6767 0.063 Uiso 1 1 calc R A .
N24 N 0.5731(5) 0.2726(8) 0.4124(5) 0.0311(18) Uani 1 1 d . . .
C25 C 0.6196(6) 0.3717(10) 0.4034(6) 0.036(2) Uani 1 1 d . . .
N26 N 0.6762(5) 0.3735(8) 0.3585(5) 0.036(2) Uani 1 1 d . . .
C27 C 0.6840(6) 0.2645(10) 0.3192(7) 0.041(3) Uani 1 1 d . . .
N28 N 0.6405(4) 0.1582(7) 0.3224(5) 0.0293(17) Uani 1 1 d . . .
C29 C 0.5873(5) 0.1700(9) 0.3706(6) 0.0279(19) Uani 1 1 d . . .
N30 N 0.6096(6) 0.4835(8) 0.4476(5) 0.037(2) Uani 1 1 d . A .
N31 N 0.5638(7) 0.4831(9) 0.5055(6) 0.051(3) Uani 1 1 d . A .
C32 C 0.5653(9) 0.6036(13) 0.5322(10) 0.063(4) Uani 1 1 d . . .
H32 H 0.5379 0.6333 0.5735 0.075 Uiso 1 1 calc R A .
C33 C 0.6146(9) 0.6849(13) 0.4899(8) 0.058(4) Uani 1 1 d . . .
H33 H 0.6255 0.7758 0.4974 0.070 Uiso 1 1 calc R . .
C34 C 0.6412(9) 0.6063(13) 0.4387(8) 0.058(4) Uani 1 1 d . . .
H34 H 0.6759 0.6298 0.4022 0.070 Uiso 1 1 calc R A .
N35 N 0.5409(5) 0.0595(7) 0.3770(5) 0.0320(18) Uani 1 1 d . A .
N36 N 0.5592(5) -0.0578(8) 0.3457(6) 0.039(2) Uani 1 1 d . . .
C37 C 0.5037(6) -0.1368(11) 0.3576(10) 0.053(4) Uani 1 1 d . . .
H37 H 0.5008 -0.2260 0.3412 0.063 Uiso 1 1 calc R . .
C38 C 0.4491(7) -0.0707(14) 0.3979(11) 0.063(4) Uani 1 1 d . . .
H38 H 0.4037 -0.1051 0.4140 0.076 Uiso 1 1 calc R A .
C39 C 0.4757(6) 0.0525(11) 0.4086(8) 0.043(3) Uani 1 1 d . A .
H39 H 0.4520 0.1222 0.4343 0.051 Uiso 1 1 calc R . .
N40 N 0.7395(6) 0.2610(9) 0.2701(6) 0.046(2) Uani 1 1 d . A .
N41 N 0.7495(7) 0.1527(12) 0.2239(10) 0.071(4) Uani 1 1 d . . .
C42 C 0.8069(11) 0.181(2) 0.1862(14) 0.086(6) Uani 1 1 d . . .
H42 H 0.8269 0.1236 0.1497 0.104 Uiso 1 1 calc R . .
C43 C 0.8365(9) 0.3024(19) 0.2045(13) 0.081(5) Uani 1 1 d . . .
H43 H 0.8784 0.3426 0.1836 0.097 Uiso 1 1 calc R A .
C44 C 0.7929(8) 0.3527(16) 0.2588(9) 0.065(4) Uani 1 1 d . A .
H44 H 0.7986 0.4350 0.2836 0.077 Uiso 1 1 calc R . .
Cl5A Cl 0.4534(6) 0.4835(9) 0.7317(5) 0.035(2) Uani 0.75 1 d PD A 1
O46A O 0.3858(8) 0.4143(16) 0.7287(11) 0.077(5) Uani 0.75 1 d PD A 1
O47A O 0.4384(8) 0.6241(10) 0.7279(9) 0.070(4) Uani 0.75 1 d PD A 1
O48A O 0.4865(6) 0.4632(12) 0.8023(7) 0.050(3) Uani 0.75 1 d PD A 1
O49A O 0.5004(10) 0.451(2) 0.6730(8) 0.071(11) Uani 0.75 1 d PD A 1
Cl5B Cl 0.4438(16) 0.487(3) 0.7262(17) 0.037(8) Uiso 0.25 1 d PD A 2
O46B O 0.404(3) 0.368(3) 0.739(3) 0.073(18) Uiso 0.25 1 d PD A 2
O47B O 0.393(2) 0.585(4) 0.701(3) 0.087(15) Uiso 0.25 1 d PD A 2
O48B O 0.4759(18) 0.528(4) 0.7939(19) 0.047(8) Uiso 0.25 1 d PD A 2
O49B O 0.498(3) 0.466(7) 0.671(3) 0.09(4) Uiso 0.25 1 d PD A 2
Cl0A Cl 0.2611(5) -0.0339(10) 1.0058(5) 0.039(2) Uiso 0.34 1 d PD B 1
O51A O 0.2457(18) 0.014(3) 0.9336(13) 0.093(12) Uiso 0.34 1 d PD B 1
O52A O 0.1926(10) -0.072(2) 1.0385(14) 0.040(5) Uiso 0.34 1 d PD B 1
O53A O 0.2938(19) 0.066(3) 1.050(2) 0.10(2) Uiso 0.34 1 d PD B 1
O54A O 0.3065(15) -0.148(3) 1.003(2) 0.083(12) Uiso 0.34 1 d PD B 1
Cl0B Cl 0.2520(5) 0.0083(8) 0.9748(5) 0.0324(18) Uiso 0.33 1 d PD B 2
O51B O 0.2319(10) -0.0519(17) 0.9077(9) 0.027(4) Uiso 0.33 1 d PD B 2
O52B O 0.2060(17) -0.040(3) 1.0336(15) 0.100(18) Uiso 0.33 1 d PD B 2
O53B O 0.2458(15) 0.1482(15) 0.9710(15) 0.060(7) Uiso 0.33 1 d PD B 2
O54B O 0.3260(10) -0.029(2) 0.9923(15) 0.057(7) Uiso 0.33 1 d PD B 2
Cl0C Cl 0.2654(6) 0.0066(12) 0.9981(7) 0.042(3) Uiso 0.33 1 d PD B 3
O51C O 0.2711(15) 0.088(3) 0.9362(12) 0.071(9) Uiso 0.33 1 d PD B 3
O52C O 0.2960(10) 0.0688(19) 1.0630(11) 0.025(5) Uiso 0.33 1 d PD B 3
O53C O 0.1896(9) -0.022(2) 1.0142(13) 0.036(5) Uiso 0.33 1 d PD B 3
O54C O 0.3033(13) -0.115(2) 0.9871(16) 0.053(7) Uiso 0.33 1 d PD B 3


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N31 2.210(10) . ?
Ag1 N10 2.285(10) . ?
Ag1 N3 2.395(10) . ?
Ag1 N24 2.586(9) . ?
Ag1 O49A 2.897(15) . ?
Ag1 O49B 2.95(5) . ?
Ag1 N15 2.964(12) . ?
Ag2 N20 2.218(9) . ?
Ag2 N36 2.300(9) 2_655 ?
Ag2 N28 2.423(8) 2_655 ?
Ag2 N5 2.469(9) . ?
Ag2 O51C 2.70(2) . ?
Ag2 O51B 2.892(19) . ?
Ag2 O51A 2.91(3) . ?
Ag2 N41 2.950(13) 2_655 ?
N3 C4 1.322(14) . ?
N3 C8 1.352(15) . ?
C4 N5 1.331(15) . ?
C4 N9 1.389(13) . ?
N5 C6 1.342(13) . ?
C6 N7 1.335(15) . ?
C6 N19 1.386(15) . ?
N7 C8 1.296(17) . ?
C8 N14 1.403(15) . ?
N9 C13 1.376(12) . ?
N9 N10 1.377(13) . ?
N10 C11 1.349(16) . ?
C11 C12 1.39(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.366(16) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
N14 N15 1.342(18) . ?
N14 C18 1.383(15) . ?
N15 C16 1.284(17) . ?
C16 C17 1.43(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.36(2) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N19 C23 1.376(14) . ?
N19 N20 1.382(16) . ?
N20 C21 1.302(16) . ?
C21 C22 1.41(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.34(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
N24 C29 1.309(14) . ?
N24 C25 1.327(13) . ?
C25 N26 1.321(16) . ?
C25 N30 1.395(15) . ?
N26 C27 1.319(15) . ?
C27 N28 1.340(13) . ?
C27 N40 1.354(16) . ?
N28 C29 1.317(13) . ?
C29 N35 1.409(12) . ?
N30 N31 1.346(15) . ?
N30 C34 1.378(15) . ?
N31 C32 1.310(17) . ?
C32 C33 1.44(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.31(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
N35 C39 1.330(15) . ?
N35 N36 1.355(12) . ?
N36 C37 1.313(15) . ?
C37 C38 1.410(19) . ?
C37 H37 0.9500 . ?
C38 C39 1.351(17) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
N40 C44 1.366(16) . ?
N40 N41 1.389(17) . ?
N41 C42 1.29(2) . ?
C42 C43 1.39(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.37(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
Cl5A O49A 1.409(11) . ?
Cl5A O46A 1.427(12) . ?
Cl5A O48A 1.429(13) . ?
Cl5A O47A 1.448(12) . ?
Cl5B O49B 1.419(19) . ?
Cl5B O48B 1.421(19) . ?
Cl5B O47B 1.433(19) . ?
Cl5B O46B 1.435(19) . ?
Cl0A O53A 1.418(17) . ?
Cl0A O51A 1.423(17) . ?
Cl0A O54A 1.426(17) . ?
Cl0A O52A 1.441(16) . ?
Cl0B O51B 1.408(15) . ?
Cl0B O53B 1.419(15) . ?
Cl0B O52B 1.443(16) . ?
Cl0B O54B 1.448(15) . ?
Cl0C O51C 1.391(16) . ?
Cl0C O54C 1.427(16) . ?
Cl0C O52C 1.446(16) . ?
Cl0C O53C 1.452(15) . ?

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
N31 Ag1 N10 154.0(4) . . ?
N31 Ag1 N3 131.9(4) . . ?
N10 Ag1 N3 70.2(3) . . ?
N31 Ag1 N24 68.5(3) . . ?
N10 Ag1 N24 109.5(3) . . ?
N3 Ag1 N24 130.4(3) . . ?
N31 Ag1 O49A 78.1(5) . . ?
N10 Ag1 O49A 94.9(6) . . ?
N3 Ag1 O49A 81.6(4) . . ?
N24 Ag1 O49A 144.4(5) . . ?
N31 Ag1 O49B 76.2(12) . . ?
N10 Ag1 O49B 97.6(13) . . ?
N3 Ag1 O49B 81.5(10) . . ?
N24 Ag1 O49B 143.2(11) . . ?
N31 Ag1 N15 79.7(4) . . ?
N10 Ag1 N15 126.1(3) . . ?
N3 Ag1 N15 58.9(3) . . ?
N24 Ag1 N15 91.7(3) . . ?
O49A Ag1 N15 94.4(5) . . ?
O49B Ag1 N15 91.8(12) . . ?
N20 Ag2 N36 145.7(4) . 2_655 ?
N20 Ag2 N28 140.7(3) . 2_655 ?
N36 Ag2 N28 69.0(3) 2_655 2_655 ?
N20 Ag2 N5 70.2(4) . . ?
N36 Ag2 N5 113.0(3) 2_655 . ?
N28 Ag2 N5 121.4(3) 2_655 . ?
N20 Ag2 O51C 76.8(6) . . ?
N36 Ag2 O51C 89.8(7) 2_655 . ?
N28 Ag2 O51C 89.6(6) 2_655 . ?
N5 Ag2 O51C 145.9(6) . . ?
N20 Ag2 O51B 80.8(4) . . ?
N36 Ag2 O51B 105.7(4) 2_655 . ?
N28 Ag2 O51B 68.3(4) 2_655 . ?
N5 Ag2 O51B 141.0(4) . . ?
N20 Ag2 O51A 78.5(7) . . ?
N36 Ag2 O51A 98.0(7) 2_655 . ?
N28 Ag2 O51A 78.3(7) 2_655 . ?
N5 Ag2 O51A 147.3(6) . . ?
N20 Ag2 N41 90.0(4) . 2_655 ?
N36 Ag2 N41 124.2(3) 2_655 2_655 ?
N28 Ag2 N41 58.9(3) 2_655 2_655 ?
N5 Ag2 N41 80.9(4) . 2_655 ?
O51C Ag2 N41 107.7(7) . 2_655 ?
O51B Ag2 N41 73.4(4) . 2_655 ?
O51A Ag2 N41 90.3(8) . 2_655 ?
C4 N3 C8 112.1(10) . . ?
C4 N3 Ag1 112.8(7) . . ?
C8 N3 Ag1 127.4(7) . . ?
N3 C4 N5 127.5(9) . . ?
N3 C4 N9 115.9(10) . . ?
N5 C4 N9 116.6(9) . . ?
C4 N5 C6 112.0(9) . . ?
C4 N5 Ag2 129.9(6) . . ?
C6 N5 Ag2 112.0(8) . . ?
N7 C6 N5 127.8(11) . . ?
N7 C6 N19 116.0(9) . . ?
N5 C6 N19 116.2(10) . . ?
C8 N7 C6 112.0(9) . . ?
N7 C8 N3 128.6(10) . . ?
N7 C8 N14 117.8(10) . . ?
N3 C8 N14 113.5(12) . . ?
C13 N9 N10 111.9(9) . . ?
C13 N9 C4 128.0(10) . . ?
N10 N9 C4 120.0(9) . . ?
C11 N10 N9 103.9(9) . . ?
C11 N10 Ag1 141.2(8) . . ?
N9 N10 Ag1 114.7(6) . . ?
N10 C11 C12 111.3(11) . . ?
N10 C11 H11 124.3 . . ?
C12 C11 H11 124.3 . . ?
C13 C12 C11 106.9(11) . . ?
C13 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
C12 C13 N9 105.9(10) . . ?
C12 C13 H13 127.0 . . ?
N9 C13 H13 127.0 . . ?
N15 N14 C18 110.9(11) . . ?
N15 N14 C8 122.7(10) . . ?
C18 N14 C8 126.3(13) . . ?
C16 N15 N14 106.5(13) . . ?
C16 N15 Ag1 135.2(11) . . ?
N14 N15 Ag1 102.7(7) . . ?
N15 C16 C17 112.0(15) . . ?
N15 C16 H16 124.0 . . ?
C17 C16 H16 124.0 . . ?
C18 C17 C16 104.0(11) . . ?
C18 C17 H17 128.0 . . ?
C16 C17 H17 128.0 . . ?
C17 C18 N14 106.5(14) . . ?
C17 C18 H18 126.7 . . ?
N14 C18 H18 126.7 . . ?
C23 N19 N20 110.9(11) . . ?
C23 N19 C6 128.7(11) . . ?
N20 N19 C6 120.2(8) . . ?
C21 N20 N19 102.9(10) . . ?
C21 N20 Ag2 138.9(10) . . ?
N19 N20 Ag2 118.2(7) . . ?
N20 C21 C22 114.7(13) . . ?
N20 C21 H21 122.6 . . ?
C22 C21 H21 122.6 . . ?
C23 C22 C21 103.3(11) . . ?
C23 C22 H22 128.3 . . ?
C21 C22 H22 128.3 . . ?
C22 C23 N19 108.1(13) . . ?
C22 C23 H23 125.9 . . ?
N19 C23 H23 125.9 . . ?
C29 N24 C25 113.4(9) . . ?
C29 N24 Ag1 133.1(6) . . ?
C25 N24 Ag1 109.6(7) . . ?
N26 C25 N24 126.5(10) . . ?
N26 C25 N30 116.3(9) . . ?
N24 C25 N30 117.1(11) . . ?
C27 N26 C25 113.9(9) . . ?
N26 C27 N28 125.5(11) . . ?
N26 C27 N40 117.2(9) . . ?
N28 C27 N40 117.2(10) . . ?
C29 N28 C27 113.6(9) . . ?
C29 N28 Ag2 113.6(6) . 2_654 ?
C27 N28 Ag2 126.5(7) . 2_654 ?
N24 C29 N28 127.1(9) . . ?
N24 C29 N35 117.3(9) . . ?
N28 C29 N35 115.6(9) . . ?
N31 N30 C34 110.9(11) . . ?
N31 N30 C25 121.7(9) . . ?
C34 N30 C25 127.4(11) . . ?
C32 N31 N30 105.7(11) . . ?
C32 N31 Ag1 133.9(11) . . ?
N30 N31 Ag1 120.4(7) . . ?
N31 C32 C33 110.3(14) . . ?
N31 C32 H32 124.9 . . ?
C33 C32 H32 124.9 . . ?
C34 C33 C32 105.3(11) . . ?
C34 C33 H33 127.3 . . ?
C32 C33 H33 127.3 . . ?
C33 C34 N30 107.8(14) . . ?
C33 C34 H34 126.1 . . ?
N30 C34 H34 126.1 . . ?
C39 N35 N36 110.9(8) . . ?
C39 N35 C29 128.5(9) . . ?
N36 N35 C29 120.5(9) . . ?
C37 N36 N35 105.7(9) . . ?
C37 N36 Ag2 138.6(8) . 2_654 ?
N35 N36 Ag2 115.5(6) . 2_654 ?
N36 C37 C38 110.5(10) . . ?
N36 C37 H37 124.7 . . ?
C38 C37 H37 124.7 . . ?
C39 C38 C37 104.6(10) . . ?
C39 C38 H38 127.7 . . ?
C37 C38 H38 127.7 . . ?
N35 C39 C38 108.3(10) . . ?
N35 C39 H39 125.8 . . ?
C38 C39 H39 125.8 . . ?
C27 N40 C44 128.6(11) . . ?
C27 N40 N41 121.0(10) . . ?
C44 N40 N41 110.4(11) . . ?
C42 N41 N40 104.8(13) . . ?
N41 C42 C43 112.9(18) . . ?
N41 C42 H42 123.5 . . ?
C43 C42 H42 123.5 . . ?
C44 C43 C42 105.8(14) . . ?
C44 C43 H43 127.1 . . ?
C42 C43 H43 127.1 . . ?
C43 C44 N40 106.1(13) . . ?
C43 C44 H44 126.9 . . ?
N40 C44 H44 126.9 . . ?
O49A Cl5A O46A 113.1(10) . . ?
O49A Cl5A O48A 112.2(10) . . ?
O46A Cl5A O48A 109.6(10) . . ?
O49A Cl5A O47A 108.0(11) . . ?
O46A Cl5A O47A 108.2(11) . . ?
O48A Cl5A O47A 105.4(9) . . ?
Cl5A O49A Ag1 141.6(12) . . ?
O49B Cl5B O48B 111.0(17) . . ?
O49B Cl5B O47B 109.4(17) . . ?
O48B Cl5B O47B 110.2(17) . . ?
O49B Cl5B O46B 110.5(17) . . ?
O48B Cl5B O46B 108.3(16) . . ?
O47B Cl5B O46B 107.4(16) . . ?
Cl5B O49B Ag1 134(3) . . ?
O53A Cl0A O51A 110.6(15) . . ?
O53A Cl0A O54A 110.5(15) . . ?
O51A Cl0A O54A 111.0(15) . . ?
O53A Cl0A O52A 109.3(15) . . ?
O51A Cl0A O52A 107.1(13) . . ?
O54A Cl0A O52A 108.3(14) . . ?
Cl0A O51A Ag2 137.8(19) . . ?
O51B Cl0B O53B 111.6(12) . . ?
O51B Cl0B O52B 109.6(14) . . ?
O53B Cl0B O52B 108.9(14) . . ?
O51B Cl0B O54B 108.9(12) . . ?
O53B Cl0B O54B 110.2(13) . . ?
O52B Cl0B O54B 107.6(14) . . ?
Cl0B O51B Ag2 104.6(9) . . ?
O51C Cl0C O54C 111.0(14) . . ?
O51C Cl0C O52C 111.6(13) . . ?
O54C Cl0C O52C 107.3(12) . . ?
O51C Cl0C O53C 110.5(14) . . ?
O54C Cl0C O53C 109.2(13) . . ?
O52C Cl0C O53C 107.2(11) . . ?
Cl0C O51C Ag2 137.2(17) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        72.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         3.223
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.173
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 2,2,2-Trifluoroethanol/diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_icb-81
_database_code_depnum_ccdc_archive 'CCDC 1569526'
_audit_update_record             
;
2018-01-08 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'Pentakis-[2,4,6-tri(pyrazol-1-yl)pyrimidine]-pentasilver(I)penta-tetrafluoroborate dinitromethane solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H40 Ag5 N32, 5(B F4), 2(C H3 N O2)'
_chemical_formula_sum            'C54 H46 Ag5 B5 F20 N34 O4'
_chemical_formula_weight         2208.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.8766(6)
_cell_length_b                   10.9444(2)
_cell_length_c                   25.5649(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.208(2)
_cell_angle_gamma                90.00
_cell_volume                     7563.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3810

_cell_measurement_theta_min      1.94
_cell_measurement_theta_max      23.74

_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4320
_exptl_absorpt_coefficient_mu    1.391
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.992
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
SADABS (Sheldrick, 2002).  University of Gottingen, Germany.
;

_exptl_special_details           
; 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.69980
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Diamond Light Source station I19'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device       'Fixed χ 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'

_diffrn_detector                 'Photon counting pixel array'

_diffrn_measurement_method       'shutterless scans'

_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15662
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         25.07
_reflns_number_total             5480
_reflns_number_gt                3105
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_data_reduction        'XIA2 0.4.0.438-g4431aaa (Winter, 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'local program'

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The asymmetric unit contains half a complex molecule with Ag(1), Ag(2) and 
 Ag(3) all lying on the same crystallographic C₂ axis; and, one BF₄^?^ 
 ion that is disordered over three equally occupied sites by rotation around 
 one B--?F bond. The remaining unit cell contents, including the three extra 
 BF₄^?^ ions expected for charge balance, are contained in large rectangular 
 channels running parallel to the unit cell b axis. These have a volume per 
 unit cell of 1972.4 /%A³, or 26.1 % of the total cell volume. A SQUEEZE 
 analysis showed these contain 745 electrons per unit cell, or 186 electrons 
 per formula unit. That corresponds perfectly to three BF₄^?^ ions (41 
 electrons each) + two nitromethane molecules (32 electrons each), which 
 were included in the molecular formula and density calculation. 

 The SQUEEZEd dataset was used in the final least squares refinement cycles. 
 The disordered BF₄⁻ ion was treated with the refined restraints 
 B---F = 1.38(2) and F...F = 2.25(2) Å. All crystallographically ordered 
 non-H atoms were refined anisotropically, and H atoms were placed in 
 calculated positions and refined using a riding model. The highest residual 
 Fourier peak of +3.0 e./%A^?3^ lies within one of the coordinated ligands, and 
 could not be obviously included in the model.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5480
_refine_ls_number_parameters     458
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0870
_refine_ls_wR_factor_ref         0.2701
_refine_ls_wR_factor_gt          0.2568
_refine_ls_goodness_of_fit_ref   1.607
_refine_ls_restrained_S_all      1.627
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.5000 0.50042(10) 0.7500 0.0618(4) Uani 1 2 d S . .
Ag2 Ag 0.5000 0.15830(11) 0.7500 0.0673(4) Uani 1 2 d S . .
Ag3 Ag 0.5000 0.84137(10) 0.7500 0.0644(4) Uani 1 2 d S . .
Ag4 Ag 0.28413(3) 0.49949(8) 0.64103(4) 0.0745(4) Uani 1 1 d . A .
C5 C 0.3949(4) 0.3350(9) 0.6776(6) 0.069(4) Uani 1 1 d . . .
N6 N 0.4330(4) 0.2816(9) 0.6755(4) 0.078(3) Uani 1 1 d . . .
C7 C 0.4268(5) 0.2544(11) 0.6220(6) 0.079(3) Uani 1 1 d . . .
C8 C 0.3835(5) 0.2824(11) 0.5732(6) 0.081(4) Uani 1 1 d . . .
H8 H 0.3784 0.2624 0.5349 0.098 Uiso 1 1 calc R . .
C9 C 0.3511(5) 0.3381(9) 0.5854(6) 0.076(4) Uani 1 1 d . . .
N10 N 0.3521(4) 0.3624(8) 0.6355(6) 0.087(3) Uani 1 1 d . . .
N11 N 0.4690(4) 0.1982(10) 0.6190(5) 0.083(3) Uani 1 1 d . . .
N12 N 0.5039(4) 0.1526(7) 0.6645(4) 0.064(2) Uani 1 1 d . . .
C13 C 0.5395(5) 0.1255(13) 0.6488(7) 0.093(4) Uani 1 1 d . . .
H13 H 0.5709 0.0932 0.6739 0.111 Uiso 1 1 calc R . .
C14 C 0.5255(6) 0.1495(16) 0.5935(7) 0.106(5) Uani 1 1 d . . .
H14 H 0.5442 0.1362 0.5719 0.127 Uiso 1 1 calc R . .
C15 C 0.4816(6) 0.1941(14) 0.5743(7) 0.096(4) Uani 1 1 d . . .
H15 H 0.4618 0.2196 0.5358 0.116 Uiso 1 1 calc R . .
N16 N 0.3034(5) 0.3734(10) 0.5390(6) 0.109(4) Uani 1 1 d . . .
N17 N 0.2686(4) 0.4394(12) 0.5494(5) 0.097(3) Uani 1 1 d . A .
C18 C 0.2311(6) 0.4638(17) 0.4995(7) 0.113(6) Uani 1 1 d . . .
H18 H 0.2021 0.5089 0.4933 0.135 Uiso 1 1 calc R A .
C19 C 0.2437(7) 0.4063(16) 0.4554(7) 0.128(6) Uani 1 1 d . A .
H19 H 0.2231 0.4085 0.4151 0.154 Uiso 1 1 calc R . .
C20 C 0.2874(6) 0.3509(14) 0.4793(7) 0.106(5) Uani 1 1 d . A .
H20 H 0.3040 0.3068 0.4607 0.127 Uiso 1 1 calc R . .
N21 N 0.3974(4) 0.3558(8) 0.7330(5) 0.071(3) Uani 1 1 d . . .
N22 N 0.4417(4) 0.4063(9) 0.7776(5) 0.088(3) Uani 1 1 d . . .
C23 C 0.4316(5) 0.4189(11) 0.8233(5) 0.086(4) Uani 1 1 d . . .
H23 H 0.4533 0.4476 0.8606 0.103 Uiso 1 1 calc R A .
C24 C 0.3799(7) 0.3793(14) 0.8042(10) 0.129(7) Uani 1 1 d . A .
H24 H 0.3630 0.3817 0.8284 0.155 Uiso 1 1 calc R . .
C25 C 0.3597(6) 0.3406(11) 0.7510(8) 0.098(6) Uani 1 1 d . A .
H25 H 0.3272 0.3097 0.7296 0.118 Uiso 1 1 calc R . .
C26 C 0.3945(4) 0.6653(9) 0.7159(7) 0.071(4) Uani 1 1 d . . .
N27 N 0.4314(4) 0.7187(9) 0.7550(5) 0.080(3) Uani 1 1 d . . .
C28 C 0.4246(5) 0.7468(10) 0.8018(6) 0.077(3) Uani 1 1 d . . .
C29 C 0.3817(5) 0.7171(12) 0.8076(6) 0.083(4) Uani 1 1 d . . .
H29 H 0.3765 0.7335 0.8411 0.100 Uiso 1 1 calc R . .
C30 C 0.3492(6) 0.6630(9) 0.7606(7) 0.078(4) Uani 1 1 d . . .
N31 N 0.3517(4) 0.6397(9) 0.7113(5) 0.088(3) Uani 1 1 d . A .
N32 N 0.4670(4) 0.8019(9) 0.8484(5) 0.077(3) Uani 1 1 d . A .
N33 N 0.5031(4) 0.8483(7) 0.8391(4) 0.062(2) Uani 1 1 d . A .
C34 C 0.5352(6) 0.8718(17) 0.8875(8) 0.113(6) Uani 1 1 d . . .
H34 H 0.5664 0.9041 0.8930 0.136 Uiso 1 1 calc R A .
C35 C 0.5247(7) 0.8509(15) 0.9298(8) 0.116(6) Uani 1 1 d . . .
H35 H 0.5456 0.8625 0.9697 0.139 Uiso 1 1 calc R . .
C36 C 0.4782(7) 0.8093(14) 0.9069(6) 0.101(5) Uani 1 1 d . . .
H36 H 0.4578 0.7898 0.9259 0.121 Uiso 1 1 calc R A .
N37 N 0.3020(4) 0.6254(10) 0.7619(5) 0.097(3) Uani 1 1 d . A .
N38 N 0.2667(4) 0.5601(13) 0.7130(6) 0.114(4) Uani 1 1 d . . .
C39 C 0.2298(6) 0.5304(19) 0.7249(8) 0.132(8) Uani 1 1 d . . .
H39 H 0.2026 0.4794 0.7025 0.159 Uiso 1 1 calc R . .
C40 C 0.2376(7) 0.5863(18) 0.7758(12) 0.160(8) Uani 1 1 d . . .
H40 H 0.2152 0.5830 0.7933 0.192 Uiso 1 1 calc R A .
C41 C 0.2834(7) 0.6502(16) 0.7994(7) 0.126(6) Uani 1 1 d . A .
H41 H 0.2972 0.6985 0.8335 0.151 Uiso 1 1 calc R . .
N42 N 0.3992(4) 0.6441(9) 0.6632(6) 0.081(3) Uani 1 1 d . A .
N43 N 0.4429(4) 0.5950(9) 0.6643(5) 0.085(3) Uani 1 1 d . . .
C44 C 0.4339(6) 0.5768(13) 0.6092(6) 0.089(4) Uani 1 1 d . . .
H44 H 0.4557 0.5370 0.5964 0.107 Uiso 1 1 calc R . .
C45 C 0.3885(7) 0.6238(17) 0.5736(10) 0.155(9) Uani 1 1 d . . .
H45 H 0.3766 0.6303 0.5328 0.186 Uiso 1 1 calc R A .
C46 C 0.3615(7) 0.6613(10) 0.6048(8) 0.097(5) Uani 1 1 d . A .
H46 H 0.3284 0.6896 0.5914 0.116 Uiso 1 1 calc R . .
B47 B 0.6309(3) 0.9973(9) 0.8157(4) 0.050(3) Uani 1 1 d D . .
F48 F 0.6542(2) 1.1075(5) 0.8269(3) 0.0742(17) Uani 1 1 d D A .
F49A F 0.6550(8) 0.9147(18) 0.8600(9) 0.113(11) Uiso 0.34 1 d PD A 1
F50A F 0.6408(10) 0.948(2) 0.7681(10) 0.114(8) Uiso 0.34 1 d PD A 1
F51A F 0.5803(4) 0.9981(13) 0.7950(11) 0.047(4) Uiso 0.34 1 d PD A 1
F49B F 0.6216(12) 0.986(2) 0.8682(10) 0.157(13) Uiso 0.33 1 d PD A 2
F50B F 0.6581(5) 0.9003(11) 0.8161(9) 0.047(6) Uiso 0.33 1 d PD A 2
F51B F 0.5840(5) 0.9998(14) 0.7718(9) 0.068(6) Uiso 0.33 1 d PD A 2
F51C F 0.5865(7) 0.9985(16) 0.8198(13) 0.083(8) Uiso 0.33 1 d PD A 3
F50C F 0.6159(12) 0.989(2) 0.7527(7) 0.132(11) Uiso 0.33 1 d PD A 3
F49C F 0.6577(5) 0.8963(11) 0.8380(11) 0.047(5) Uiso 0.33 1 d PD A 3


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N43 2.366(10) . ?
Ag1 N22 2.374(11) . ?
Ag2 N12 2.238(10) . ?
Ag2 N6 2.491(10) . ?
Ag3 N33 2.240(10) . ?
Ag3 N27 2.498(10) . ?
Ag3 F51A 2.771(13) . ?
Ag3 F51B 2.902(17) . ?
Ag3 F51C 2.98(2) . ?
Ag4 N38 2.216(14) . ?
Ag4 N17 2.282(13) . ?
Ag4 N31 2.563(11) . ?
Ag4 N10 2.578(11) . ?
Ag1 Ag3 3.7315(16) . ?
Ag1 Ag2 3.7443(16) . ?
Ag1 Ag4 5.8354(9) . ?
Ag2 Ag4 6.9279(11) . ?
Ag2 Ag3 7.4758(16) . ?
Ag3 Ag4 6.9319(11) . ?
C5 N6 1.300(15) . ?
C5 N10 1.309(14) . ?
C5 N21 1.405(17) . ?
N6 C7 1.333(14) . ?
C7 C8 1.397(16) . ?
C7 N11 1.435(15) . ?
C8 C9 1.289(17) . ?
C8 H8 0.9500 . ?
C9 N10 1.296(15) . ?
C9 N16 1.465(17) . ?
N11 N12 1.288(13) . ?
N11 C15 1.347(17) . ?
N12 C13 1.321(16) . ?
C13 C14 1.319(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.28(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
N16 N17 1.382(16) . ?
N16 C20 1.413(16) . ?
N17 C18 1.318(16) . ?
C18 C19 1.47(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.33(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
N21 C25 1.397(19) . ?
N21 N22 1.440(14) . ?
N22 C23 1.332(13) . ?
C23 C24 1.474(19) . ?
C23 H23 0.9500 . ?
C24 C25 1.30(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 N31 1.265(14) . ?
C26 N27 1.271(14) . ?
C26 N42 1.433(18) . ?
N27 C28 1.332(14) . ?
C28 C29 1.390(16) . ?
C28 N32 1.450(15) . ?
C29 C30 1.320(17) . ?
C29 H29 0.9500 . ?
C30 N31 1.319(16) . ?
C30 N37 1.482(17) . ?
N32 N33 1.303(13) . ?
N32 C36 1.389(16) . ?
N33 C34 1.227(18) . ?
C34 C35 1.27(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.34(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N37 C41 1.327(16) . ?
N37 N38 1.436(15) . ?
N38 C39 1.305(18) . ?
C39 C40 1.36(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.42(2) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
N42 N43 1.401(14) . ?
N42 C46 1.45(2) . ?
N43 C44 1.332(14) . ?
C44 C45 1.371(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.41(3) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
B47 F48 1.360(10) . ?
B47 F51A 1.370(13) . ?
B47 F49A 1.386(14) . ?
B47 F50A 1.473(15) . ?
B47 F50B 1.336(12) . ?
B47 F51B 1.372(14) . ?
B47 F49B 1.485(15) . ?
B47 F49C 1.341(12) . ?
B47 F51C 1.374(14) . ?
B47 F50C 1.480(16) . ?

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
N43 Ag1 N43 128.1(5) 2_656 . ?
N43 Ag1 N22 104.2(4) . 2_656 ?
N43 Ag1 N22 97.7(3) . . ?
N22 Ag1 N22 128.6(5) 2_656 . ?
N12 Ag2 N12 176.8(4) . 2_656 ?
N12 Ag2 N6 68.2(4) . . ?
N12 Ag2 N6 113.7(3) . 2_656 ?
N6 Ag2 N6 114.4(5) . 2_656 ?
N33 Ag3 N33 176.1(4) . 2_656 ?
N33 Ag3 N27 113.0(3) . 2_656 ?
N33 Ag3 N27 69.3(4) . . ?
N27 Ag3 N27 115.0(5) 2_656 . ?
N33 Ag3 F51A 84.4(6) . . ?
N27 Ag3 F51A 153.6(6) . . ?
N33 Ag3 F51A 93.1(6) . 2_656 ?
N27 Ag3 F51A 76.7(4) . 2_656 ?
F51A Ag3 F51A 103.5(6) . 2_656 ?
N33 Ag3 F51B 97.3(5) . . ?
N27 Ag3 F51B 166.5(5) . . ?
N33 Ag3 F51B 80.4(5) . 2_656 ?
N27 Ag3 F51B 70.7(4) . 2_656 ?
F51A Ag3 F51B 103.6(4) . 2_656 ?
F51B Ag3 F51B 106.6(6) . 2_656 ?
N33 Ag3 F51C 73.8(5) . . ?
N27 Ag3 F51C 143.1(5) . . ?
N33 Ag3 F51C 103.9(5) . 2_656 ?
N27 Ag3 F51C 79.6(4) . 2_656 ?
F51A Ag3 F51C 105.6(4) . 2_656 ?
F51B Ag3 F51C 103.2(5) . 2_656 ?
F51C Ag3 F51C 109.6(7) . 2_656 ?
N38 Ag4 N17 157.1(4) . . ?
N38 Ag4 N31 68.4(4) . . ?
N17 Ag4 N31 130.3(4) . . ?
N38 Ag4 N10 133.6(4) . . ?
N17 Ag4 N10 66.2(4) . . ?
N31 Ag4 N10 89.0(4) . . ?
N6 C5 N10 129.4(14) . . ?
N6 C5 N21 116.3(11) . . ?
N10 C5 N21 113.9(12) . . ?
C5 N6 C7 113.6(11) . . ?
C5 N6 Ag2 130.1(9) . . ?
C7 N6 Ag2 112.2(8) . . ?
N6 C7 C8 122.6(12) . . ?
N6 C7 N11 114.2(11) . . ?
C8 C7 N11 123.2(12) . . ?
C9 C8 C7 113.2(13) . . ?
C9 C8 H8 123.4 . . ?
C7 C8 H8 123.4 . . ?
C8 C9 N10 129.1(14) . . ?
C8 C9 N16 120.0(13) . . ?
N10 C9 N16 110.6(13) . . ?
C9 N10 C5 111.8(12) . . ?
C9 N10 Ag4 119.1(9) . . ?
C5 N10 Ag4 127.2(10) . . ?
N12 N11 C15 110.1(11) . . ?
N12 N11 C7 120.5(11) . . ?
C15 N11 C7 129.1(13) . . ?
N11 N12 C13 105.0(11) . . ?
N11 N12 Ag2 120.9(8) . . ?
C13 N12 Ag2 133.4(10) . . ?
C14 C13 N12 110.6(14) . . ?
C14 C13 H13 124.7 . . ?
N12 C13 H13 124.7 . . ?
C15 C14 C13 107.0(14) . . ?
C15 C14 H14 126.5 . . ?
C13 C14 H14 126.5 . . ?
C14 C15 N11 107.3(14) . . ?
C14 C15 H15 126.4 . . ?
N11 C15 H15 126.4 . . ?
N17 N16 C20 111.4(12) . . ?
N17 N16 C9 122.2(13) . . ?
C20 N16 C9 126.3(15) . . ?
C18 N17 N16 108.5(14) . . ?
C18 N17 Ag4 130.7(13) . . ?
N16 N17 Ag4 120.6(9) . . ?
N17 C18 C19 105.4(16) . . ?
N17 C18 H18 127.3 . . ?
C19 C18 H18 127.3 . . ?
C20 C19 C18 111.4(15) . . ?
C20 C19 H19 124.3 . . ?
C18 C19 H19 124.3 . . ?
C19 C20 N16 103.2(15) . . ?
C19 C20 H20 128.4 . . ?
N16 C20 H20 128.4 . . ?
C25 N21 C5 127.6(12) . . ?
C25 N21 N22 112.6(11) . . ?
C5 N21 N22 119.7(10) . . ?
C23 N22 N21 104.9(11) . . ?
C23 N22 Ag1 133.2(9) . . ?
N21 N22 Ag1 118.4(7) . . ?
N22 C23 C24 106.1(13) . . ?
N22 C23 H23 126.9 . . ?
C24 C23 H23 126.9 . . ?
C25 C24 C23 113.2(16) . . ?
C25 C24 H24 123.4 . . ?
C23 C24 H24 123.4 . . ?
C24 C25 N21 103.0(13) . . ?
C24 C25 H25 128.5 . . ?
N21 C25 H25 128.5 . . ?
N31 C26 N27 132.7(14) . . ?
N31 C26 N42 112.2(11) . . ?
N27 C26 N42 114.5(10) . . ?
C26 N27 C28 113.6(12) . . ?
C26 N27 Ag3 131.5(9) . . ?
C28 N27 Ag3 111.4(8) . . ?
N27 C28 C29 122.8(13) . . ?
N27 C28 N32 114.9(11) . . ?
C29 C28 N32 122.1(12) . . ?
C30 C29 C28 111.2(13) . . ?
C30 C29 H29 124.4 . . ?
C28 C29 H29 124.4 . . ?
N31 C30 C29 129.6(14) . . ?
N31 C30 N37 114.0(13) . . ?
C29 C30 N37 116.3(13) . . ?
C26 N31 C30 109.6(12) . . ?
C26 N31 Ag4 131.4(10) . . ?
C30 N31 Ag4 116.0(9) . . ?
N33 N32 C36 109.8(11) . . ?
N33 N32 C28 120.8(11) . . ?
C36 N32 C28 129.3(12) . . ?
C34 N33 N32 104.4(11) . . ?
C34 N33 Ag3 135.2(10) . . ?
N32 N33 Ag3 119.6(8) . . ?
N33 C34 C35 116.8(16) . . ?
N33 C34 H34 121.6 . . ?
C35 C34 H34 121.6 . . ?
C34 C35 C36 106.0(16) . . ?
C34 C35 H35 127.0 . . ?
C36 C35 H35 127.0 . . ?
C35 C36 N32 102.6(14) . . ?
C35 C36 H36 128.7 . . ?
N32 C36 H36 128.7 . . ?
C41 N37 N38 110.6(13) . . ?
C41 N37 C30 130.9(14) . . ?
N38 N37 C30 118.3(12) . . ?
C39 N38 N37 107.6(14) . . ?
C39 N38 Ag4 129.8(13) . . ?
N37 N38 Ag4 121.7(9) . . ?
N38 C39 C40 107.0(17) . . ?
N38 C39 H39 126.5 . . ?
C40 C39 H39 126.5 . . ?
C39 C40 C41 111.7(16) . . ?
C39 C40 H40 124.2 . . ?
C41 C40 H40 124.2 . . ?
N37 C41 C40 102.5(16) . . ?
N37 C41 H41 128.8 . . ?
C40 C41 H41 128.8 . . ?
N43 N42 C26 120.5(10) . . ?
N43 N42 C46 112.3(12) . . ?
C26 N42 C46 127.1(11) . . ?
C44 N43 N42 105.6(11) . . ?
C44 N43 Ag1 131.0(10) . . ?
N42 N43 Ag1 119.0(8) . . ?
N43 C44 C45 110.0(16) . . ?
N43 C44 H44 125.0 . . ?
C45 C44 H44 125.0 . . ?
C44 C45 C46 112(2) . . ?
C44 C45 H45 124.0 . . ?
C46 C45 H45 124.0 . . ?
C45 C46 N42 99.3(15) . . ?
C45 C46 H46 130.3 . . ?
N42 C46 H46 130.3 . . ?
F48 B47 F51A 117.1(9) . . ?
F48 B47 F49A 111.4(11) . . ?
F51A B47 F49A 115.1(12) . . ?
F48 B47 F50A 103.6(10) . . ?
F51A B47 F50A 105.0(12) . . ?
F49A B47 F50A 102.5(12) . . ?
F50B B47 F48 116.5(9) . . ?
F50B B47 F51B 115.3(11) . . ?
F48 B47 F51B 114.0(9) . . ?
F50B B47 F49B 106.1(12) . . ?
F48 B47 F49B 99.1(10) . . ?
F51B B47 F49B 102.9(12) . . ?
F49C B47 F48 118.7(9) . . ?
F49C B47 F51C 113.5(12) . . ?
F48 B47 F51C 113.6(10) . . ?
F49C B47 F50C 105.2(12) . . ?
F48 B47 F50C 99.8(10) . . ?
F51C B47 F50C 103.2(12) . . ?
B47 F51A Ag3 140.6(10) . . ?
B47 F51B Ag3 130.0(12) . . ?
B47 F51C Ag3 124.6(13) . . ?

_diffrn_measured_fraction_theta_max 0.741
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.741
_refine_diff_density_max         2.985
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.174
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Nitromethane/diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_108-ag
_database_code_depnum_ccdc_archive 'CCDC 1569527'
_audit_update_record             
;
2018-01-08 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
Catena-[2,4-di(pyrazol-1-yl)-1,3,5-triazine]silver(I)tetrafluoroborate
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C9 H7 Ag N7, B F4'
_chemical_formula_sum            'C9 H7 Ag B F4 N7'
_chemical_formula_weight         407.90

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'
N N 0.0311 0.0180 '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'
F F 0.0727 0.0534 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/m'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   5.6623(1)
_cell_length_b                   14.2076(3)
_cell_length_c                   7.7351(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.837(2)
_cell_angle_gamma                90.00
_cell_volume                     621.95(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    1759
_cell_measurement_theta_min      6.51
_cell_measurement_theta_max      73.65

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             396
_exptl_absorpt_coefficient_mu    13.589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            2286
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         6.52
_diffrn_reflns_theta_max         73.80
_reflns_number_total             1240
_reflns_number_gt                1175
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'local program'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The asymmetric unit contains half an empirical formula unit of the 
 compound, with Ag1 lying on the crystallographic inversion centre 1, 1/2, 0;
 N2 and C5 on the mirror plane x, 3/4, y; and B11, F13 and F14 on the same
 mirror plane. No disorder is present in the model, and no restraints were
 applied to the refinement. All non-H atoms were refined anisotropically, and
 H atoms were placed in calculated positions and refined using a riding model.
 The highest residual Fourier peak (+1.5 e.Å⁻³) and hole (-1.6 e.Å⁻³)
 are both 0.9 Å from Ag1. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0516P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1240
_refine_ls_number_parameters     109
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.0000 0.5000 0.0000 0.0283(2) Uani 1 2 d S . .
N2 N 0.5589(5) 0.7500 0.1887(4) 0.0115(6) Uani 1 2 d S . .
C3 C 0.6752(4) 0.67219(17) 0.1493(3) 0.0123(5) Uani 1 1 d . . .
N4 N 0.8780(4) 0.66657(14) 0.0666(3) 0.0131(5) Uani 1 1 d . . .
C5 C 0.9674(7) 0.7500 0.0279(5) 0.0140(7) Uani 1 2 d S . .
H5 H 1.1098 0.7500 -0.0337 0.017 Uiso 1 2 calc SR . .
N6 N 0.5707(4) 0.58793(15) 0.1987(3) 0.0118(5) Uani 1 1 d . . .
N7 N 0.6758(6) 0.50281(12) 0.1693(4) 0.0141(7) Uani 1 1 d . . .
C8 C 0.5347(5) 0.44045(19) 0.2387(3) 0.0168(6) Uani 1 1 d . . .
H8 H 0.5629 0.3745 0.2390 0.020 Uiso 1 1 calc R . .
C9 C 0.3369(6) 0.4832(2) 0.3125(4) 0.0169(6) Uani 1 1 d . . .
H9 H 0.2108 0.4528 0.3683 0.020 Uiso 1 1 calc R . .
C10 C 0.3651(4) 0.57770(19) 0.2869(3) 0.0134(5) Uani 1 1 d . . .
H10 H 0.2632 0.6265 0.3229 0.016 Uiso 1 1 calc R . .
B11 B 0.9512(7) 0.7500 0.5703(5) 0.0141(8) Uani 1 2 d S . .
F12 F 0.9398(3) 0.67026(11) 0.4649(2) 0.0219(4) Uani 1 1 d . . .
F13 F 0.7648(4) 0.7500 0.6820(3) 0.0202(5) Uani 1 2 d S . .
F14 F 1.1657(4) 0.7500 0.6657(3) 0.0236(5) Uani 1 2 d S . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N7 2.289(4) . ?
Ag1 N4 2.523(2) . ?
N2 C3 1.327(3) . ?
C3 N4 1.335(3) . ?
C3 N6 1.394(3) . ?
N4 C5 1.327(3) . ?
C5 H5 0.9500 . ?
N6 N7 1.370(3) . ?
N6 C10 1.376(3) . ?
N7 C8 1.319(4) . ?
C8 C9 1.411(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.367(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
B11 F13 1.385(4) . ?
B11 F12 1.396(3) . ?
B11 F14 1.400(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
N7 Ag1 N7 180.00 . 3_765 ?
N7 Ag1 N4 111.29(7) . 3_765 ?
N7 Ag1 N4 68.71(7) . . ?
N4 Ag1 N4 180.00 3_765 . ?
C3 N2 C3 112.8(3) 4_575 . ?
N2 C3 N4 126.9(2) . . ?
N2 C3 N6 115.8(2) . . ?
N4 C3 N6 117.3(2) . . ?
C5 N4 C3 113.3(2) . . ?
C5 N4 Ag1 133.1(2) . . ?
C3 N4 Ag1 113.54(15) . . ?
N4 C5 N4 126.6(4) . 4_575 ?
N4 C5 H5 116.7 . . ?
N4 C5 H5 116.7 4_575 . ?
N7 N6 C10 111.6(2) . . ?
N7 N6 C3 121.5(2) . . ?
C10 N6 C3 126.8(2) . . ?
C8 N7 N6 104.7(3) . . ?
C8 N7 Ag1 136.77(18) . . ?
N6 N7 Ag1 118.09(18) . . ?
N7 C8 C9 112.0(2) . . ?
N7 C8 H8 124.0 . . ?
C9 C8 H8 124.0 . . ?
C10 C9 C8 105.4(3) . . ?
C10 C9 H9 127.3 . . ?
C8 C9 H9 127.3 . . ?
C9 C10 N6 106.3(3) . . ?
C9 C10 H10 126.9 . . ?
N6 C10 H10 126.9 . . ?
F13 B11 F12 110.0(2) . . ?
F12 B11 F12 108.5(3) 4_575 . ?
F13 B11 F14 109.7(3) . . ?
F12 B11 F14 109.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.948
_diffrn_reflns_theta_full        72.00
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         1.522
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.138
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Nitromethane/diethyl ether'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_81-acn2
_database_code_depnum_ccdc_archive 'CCDC 1815532'
_audit_update_record             
;
2018-01-08 deposited with the CCDC.
2018-03-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'Bis[2,4,6-tri(pyrazolyl-1-yl)pyrimidine]bis(acetonitrile)disilver(I) ditetrafluoroborate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H26 Ag2 N18, 2(B F4)'
_chemical_formula_sum            'C30 H26 Ag2 B2 F8 N18'
_chemical_formula_weight         1028.05

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'
N N 0.0311 0.0180 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.3714(3)
_cell_length_b                   6.8555(2)
_cell_length_c                   23.7996(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.420(2)
_cell_angle_gamma                90.00
_cell_volume                     1855.29(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    5977
_cell_measurement_theta_min      4.32
_cell_measurement_theta_max      73.68

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    9.303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.3095
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            8140
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.71
_diffrn_reflns_theta_max         73.94
_reflns_number_total             5174
_reflns_number_gt                5062
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'local program'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The asymmetric unit contains one formula unit of the dimeric complex. One
 BF₄⁻ ion is disordered over two sites, whose occupancies refined to 
 0.62 and 0.38. The refined restraints B---F = 1.37(2) and F...F = 
 2.24(2) Å were applied to that residue. All crystallographically 
 ordered non-H atoms were refined anisotropically, and H atoms were placed 
 in calculated positions and refined using a riding model.

 The N3 and C5 pyrimidinyl ring atom sites in ligand 1 (N5/C7 and N26/C28 in 
 the model) were clearly identified on the basis of their displacement 
 parameters. 

 The maximum (+1.5 e.Å⁻³) residual Fourier peak is 1.2 Å from Ag1 while 
 the minimum (-1.3 e.Å⁻³) Fourier trough is near C47, which may indicate 
 a small degree of unresolved disorder in that MeCN ligand.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0460P)²+12.5470P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.045(13)
_refine_ls_number_reflns         5174
_refine_ls_number_parameters     539
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1339
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_restrained_S_all      1.142
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.26056(6) 0.47830(10) 0.86938(3) 0.03013(17) Uani 1 1 d . . .
Ag2 Ag 0.31214(6) -0.17528(10) 0.63025(3) 0.03383(18) Uani 1 1 d . . .
N3 N 0.2995(6) 0.4296(9) 0.7693(3) 0.0192(14) Uani 1 1 d . . .
C4 C 0.4071(7) 0.4383(12) 0.7475(4) 0.0236(19) Uani 1 1 d . . .
N5 N 0.4370(6) 0.3938(11) 0.6949(3) 0.0242(15) Uani 1 1 d . . .
C6 C 0.3495(7) 0.3296(13) 0.6625(3) 0.0199(15) Uani 1 1 d . . .
C7 C 0.2334(7) 0.3134(13) 0.6791(3) 0.0207(16) Uani 1 1 d . . .
H7 H 0.1724 0.2689 0.6549 0.025 Uiso 1 1 calc R . .
C8 C 0.2142(7) 0.3686(12) 0.7350(4) 0.0208(17) Uani 1 1 d . . .
N9 N 0.4955(6) 0.5008(12) 0.7836(3) 0.0232(14) Uani 1 1 d . . .
N10 N 0.4726(7) 0.5400(11) 0.8391(3) 0.0255(15) Uani 1 1 d . . .
C11 C 0.5759(8) 0.5875(14) 0.8602(4) 0.0281(19) Uani 1 1 d . . .
H11 H 0.5874 0.6290 0.8979 0.034 Uiso 1 1 calc R . .
C12 C 0.6676(8) 0.5707(15) 0.8213(4) 0.030(2) Uani 1 1 d . . .
H12 H 0.7491 0.5933 0.8276 0.036 Uiso 1 1 calc R . .
C13 C 0.6137(7) 0.5145(14) 0.7722(4) 0.0281(19) Uani 1 1 d . . .
H13 H 0.6506 0.4900 0.7372 0.034 Uiso 1 1 calc R . .
N14 N 0.1040(6) 0.3511(12) 0.7597(3) 0.0237(15) Uani 1 1 d . . .
N15 N 0.0934(6) 0.3727(12) 0.8166(3) 0.0284(17) Uani 1 1 d . . .
C16 C -0.0220(7) 0.3404(16) 0.8259(4) 0.033(2) Uani 1 1 d . . .
H16 H -0.0578 0.3456 0.8618 0.039 Uiso 1 1 calc R . .
C17 C -0.0830(7) 0.2978(16) 0.7751(4) 0.031(2) Uani 1 1 d . . .
H17 H -0.1645 0.2708 0.7709 0.038 Uiso 1 1 calc R . .
C18 C -0.0021(8) 0.3032(15) 0.7340(4) 0.030(2) Uani 1 1 d . . .
H18 H -0.0152 0.2790 0.6951 0.036 Uiso 1 1 calc R . .
N19 N 0.3809(6) 0.2724(10) 0.6089(3) 0.0230(15) Uani 1 1 d . . .
N20 N 0.3052(7) 0.1594(12) 0.5771(3) 0.0282(17) Uani 1 1 d . . .
C21 C 0.3644(9) 0.1283(16) 0.5296(4) 0.034(2) Uani 1 1 d . . .
H21 H 0.3338 0.0565 0.4987 0.041 Uiso 1 1 calc R . .
C22 C 0.4778(9) 0.2142(16) 0.5306(4) 0.034(2) Uani 1 1 d . . .
H22 H 0.5358 0.2092 0.5022 0.040 Uiso 1 1 calc R . .
C23 C 0.4852(7) 0.3059(15) 0.5816(4) 0.0265(19) Uani 1 1 d . . .
H23 H 0.5501 0.3789 0.5955 0.032 Uiso 1 1 calc R . .
N24 N 0.3462(6) -0.1107(11) 0.7293(3) 0.0247(16) Uani 1 1 d . . .
C25 C 0.2602(8) -0.0865(12) 0.7666(4) 0.0237(17) Uani 1 1 d . . .
C26 C 0.2805(7) -0.0204(14) 0.8208(4) 0.0238(16) Uani 1 1 d . . .
H26 H 0.2194 -0.0079 0.8476 0.029 Uiso 1 1 calc R . .
C27 C 0.3948(8) 0.0256(13) 0.8330(4) 0.0282(19) Uani 1 1 d . . .
N28 N 0.4843(6) 0.0081(13) 0.7971(3) 0.0304(17) Uani 1 1 d . . .
C29 C 0.4527(8) -0.0565(13) 0.7471(4) 0.0262(19) Uani 1 1 d . . .
N30 N 0.1491(6) -0.1392(12) 0.7480(3) 0.0265(17) Uani 1 1 d . . .
N31 N 0.1313(6) -0.1771(13) 0.6916(3) 0.0269(15) Uani 1 1 d . . .
C32 C 0.0169(8) -0.2225(16) 0.6885(5) 0.036(2) Uani 1 1 d . . .
H32 H -0.0228 -0.2562 0.6546 0.044 Uiso 1 1 calc R . .
C33 C -0.0374(8) -0.2143(16) 0.7412(5) 0.038(3) Uani 1 1 d . . .
H33 H -0.1178 -0.2392 0.7491 0.046 Uiso 1 1 calc R . .
C34 C 0.0461(8) -0.1649(18) 0.7778(5) 0.037(2) Uani 1 1 d . . .
H34 H 0.0369 -0.1498 0.8172 0.044 Uiso 1 1 calc R . .
N35 N 0.5420(6) -0.0718(11) 0.7063(3) 0.0265(16) Uani 1 1 d . . .
N36 N 0.5162(7) -0.1250(12) 0.6523(3) 0.0301(17) Uani 1 1 d . . .
C37 C 0.6169(8) -0.1146(14) 0.6278(5) 0.032(2) Uani 1 1 d . . .
H37 H 0.6278 -0.1453 0.5893 0.039 Uiso 1 1 calc R . .
C38 C 0.7086(9) -0.0542(17) 0.6631(5) 0.043(3) Uani 1 1 d . . .
H38 H 0.7889 -0.0367 0.6537 0.052 Uiso 1 1 calc R . .
C39 C 0.6575(8) -0.0259(18) 0.7137(4) 0.036(2) Uani 1 1 d . . .
H39 H 0.6946 0.0170 0.7473 0.043 Uiso 1 1 calc R . .
N40 N 0.4252(7) 0.1016(10) 0.8863(3) 0.0275(16) Uani 1 1 d . . .
N41 N 0.3408(7) 0.1852(11) 0.9188(3) 0.0279(16) Uani 1 1 d . . .
C42 C 0.3994(10) 0.2371(15) 0.9656(4) 0.033(2) Uani 1 1 d . . .
H42 H 0.3640 0.2964 0.9974 0.039 Uiso 1 1 calc R . .
C43 C 0.5198(11) 0.1924(17) 0.9617(5) 0.045(3) Uani 1 1 d . . .
H43 H 0.5789 0.2182 0.9891 0.054 Uiso 1 1 calc R . .
C44 C 0.5348(9) 0.1049(16) 0.9109(5) 0.041(3) Uani 1 1 d . . .
H44 H 0.6060 0.0562 0.8958 0.049 Uiso 1 1 calc R . .
N45 N 0.2146(8) 0.7002(12) 0.9327(4) 0.0342(19) Uani 1 1 d . . .
C46 C 0.1740(9) 0.7966(15) 0.9649(4) 0.037(2) Uani 1 1 d . . .
C47 C 0.1246(14) 0.927(3) 1.0071(7) 0.074(5) Uani 1 1 d . . .
H47A H 0.1657 0.9082 1.0430 0.111 Uiso 1 1 calc R . .
H47B H 0.0408 0.8990 1.0117 0.111 Uiso 1 1 calc R . .
H47C H 0.1343 1.0630 0.9949 0.111 Uiso 1 1 calc R . .
N48 N 0.2291(8) -0.3545(14) 0.5647(4) 0.038(2) Uani 1 1 d . . .
C49 C 0.1680(10) -0.4284(15) 0.5338(5) 0.037(2) Uani 1 1 d . . .
C50 C 0.0909(9) -0.5299(19) 0.4942(4) 0.038(2) Uani 1 1 d . . .
H50A H 0.1240 -0.6584 0.4856 0.057 Uiso 1 1 calc R . .
H50B H 0.0840 -0.4535 0.4595 0.057 Uiso 1 1 calc R . .
H50C H 0.0129 -0.5460 0.5108 0.057 Uiso 1 1 calc R . .
B51 B 0.8264(9) 0.4203(16) 0.6024(4) 0.027(2) Uani 1 1 d . . .
F52 F 0.8535(7) 0.6029(11) 0.5828(3) 0.0545(18) Uani 1 1 d . . .
F53 F 0.7754(6) 0.4368(10) 0.6552(3) 0.0445(16) Uani 1 1 d . . .
F54 F 0.9312(5) 0.3113(12) 0.6074(2) 0.0452(15) Uani 1 1 d . . .
F55 F 0.7519(5) 0.3253(12) 0.5653(2) 0.0421(13) Uani 1 1 d . . .
B56A B 0.8624(15) 0.914(2) 0.9017(7) 0.037(6) Uiso 0.62 1 d PD A 1
F57A F 0.9678(9) 1.0144(19) 0.9050(5) 0.062(3) Uiso 0.62 1 d PD A 1
F58A F 0.7995(11) 0.927(2) 0.9493(5) 0.071(4) Uiso 0.62 1 d PD A 1
F59A F 0.8936(9) 0.7233(15) 0.8900(5) 0.046(3) Uiso 0.62 1 d PD A 1
F60A F 0.7960(15) 0.995(3) 0.8585(6) 0.067(7) Uiso 0.62 1 d PD A 1
B56B B 0.8384(18) 0.924(3) 0.9016(8) 0.022(7) Uiso 0.38 1 d PD B 2
F57B F 0.878(2) 1.083(3) 0.9305(9) 0.083(7) Uiso 0.38 1 d PD B 2
F58B F 0.7576(12) 0.830(3) 0.9341(6) 0.043(4) Uiso 0.38 1 d PD B 2
F59B F 0.9334(17) 0.799(4) 0.8926(10) 0.090(8) Uiso 0.38 1 d PD B 2
F60B F 0.7920(13) 0.972(3) 0.8503(7) 0.021(4) Uiso 0.38 1 d PD B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N45 2.207(8) . ?
Ag1 N15 2.384(8) . ?
Ag1 N3 2.449(7) . ?
Ag1 N41 2.497(8) . ?
Ag1 N10 2.557(8) . ?
Ag2 N48 2.194(9) . ?
Ag2 N36 2.400(7) . ?
Ag2 N24 2.428(8) . ?
Ag2 N31 2.531(7) . ?
Ag2 N20 2.621(9) . ?
N3 C8 1.330(11) . ?
N3 C4 1.334(11) . ?
C4 N5 1.335(12) . ?
C4 N9 1.386(11) . ?
N5 C6 1.328(11) . ?
C6 N19 1.384(11) . ?
C6 C7 1.385(11) . ?
C7 C8 1.401(12) . ?
C7 H7 0.9500 . ?
C8 N14 1.394(10) . ?
N9 N10 1.375(11) . ?
N9 C13 1.376(11) . ?
N10 C11 1.315(12) . ?
C11 C12 1.404(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(14) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
N14 N15 1.367(11) . ?
N14 C18 1.388(11) . ?
N15 C16 1.351(11) . ?
C16 C17 1.419(14) . ?
C16 H16 0.9500 . ?
C17 C18 1.348(13) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
N19 C23 1.376(11) . ?
N19 N20 1.381(11) . ?
N20 C21 1.336(12) . ?
C21 C22 1.418(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.368(14) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
N24 C29 1.332(12) . ?
N24 C25 1.336(11) . ?
C25 N30 1.384(12) . ?
C25 C26 1.385(13) . ?
C26 C27 1.366(13) . ?
C26 H26 0.9500 . ?
C27 N28 1.339(12) . ?
C27 N40 1.412(12) . ?
N28 C29 1.316(12) . ?
C29 N35 1.414(12) . ?
N30 N31 1.381(11) . ?
N30 C34 1.385(11) . ?
N31 C32 1.339(12) . ?
C32 C33 1.404(16) . ?
C32 H32 0.9500 . ?
C33 C34 1.328(16) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
N35 C39 1.360(12) . ?
N35 N36 1.366(11) . ?
N36 C37 1.291(12) . ?
C37 C38 1.396(16) . ?
C37 H37 0.9500 . ?
C38 C39 1.354(16) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
N40 N41 1.363(12) . ?
N40 C44 1.374(12) . ?
N41 C42 1.343(12) . ?
C42 C43 1.407(17) . ?
C42 H42 0.9500 . ?
C43 C44 1.362(17) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
N45 C46 1.115(14) . ?
C46 C47 1.462(17) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
N48 C49 1.127(15) . ?
C49 C50 1.460(15) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
B51 F52 1.373(13) . ?
B51 F55 1.382(12) . ?
B51 F53 1.391(12) . ?
B51 F54 1.411(13) . ?
B56A F58A 1.348(16) . ?
B56A F57A 1.382(17) . ?
B56A F60A 1.385(17) . ?
B56A F59A 1.386(16) . ?
B56B F58B 1.366(18) . ?
B56B F57B 1.366(18) . ?
B56B F60B 1.369(17) . ?
B56B F59B 1.395(18) . ?

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
N45 Ag1 N15 112.2(3) . . ?
N45 Ag1 N3 143.5(3) . . ?
N15 Ag1 N3 66.1(2) . . ?
N45 Ag1 N41 108.7(3) . . ?
N15 Ag1 N41 106.9(3) . . ?
N3 Ag1 N41 106.3(2) . . ?
N45 Ag1 N10 107.9(3) . . ?
N15 Ag1 N10 130.7(2) . . ?
N3 Ag1 N10 64.6(2) . . ?
N41 Ag1 N10 85.6(3) . . ?
N48 Ag2 N36 130.3(3) . . ?
N48 Ag2 N24 149.1(3) . . ?
N36 Ag2 N24 67.3(3) . . ?
N48 Ag2 N31 93.5(3) . . ?
N36 Ag2 N31 131.5(3) . . ?
N24 Ag2 N31 64.2(2) . . ?
N48 Ag2 N20 97.8(3) . . ?
N36 Ag2 N20 90.3(3) . . ?
N24 Ag2 N20 108.2(2) . . ?
N31 Ag2 N20 105.1(3) . . ?
C8 N3 C4 116.2(8) . . ?
C8 N3 Ag1 120.3(5) . . ?
C4 N3 Ag1 123.1(6) . . ?
N3 C4 N5 126.5(8) . . ?
N3 C4 N9 115.8(8) . . ?
N5 C4 N9 117.6(7) . . ?
C6 N5 C4 115.1(7) . . ?
N5 C6 N19 115.5(7) . . ?
N5 C6 C7 124.9(8) . . ?
N19 C6 C7 119.5(8) . . ?
C6 C7 C8 113.9(7) . . ?
C6 C7 H7 123.1 . . ?
C8 C7 H7 123.1 . . ?
N3 C8 N14 115.0(8) . . ?
N3 C8 C7 123.3(7) . . ?
N14 C8 C7 121.6(8) . . ?
N10 N9 C13 111.6(7) . . ?
N10 N9 C4 120.9(7) . . ?
C13 N9 C4 127.2(8) . . ?
C11 N10 N9 103.9(7) . . ?
C11 N10 Ag1 140.8(6) . . ?
N9 N10 Ag1 115.1(5) . . ?
N10 C11 C12 113.2(8) . . ?
N10 C11 H11 123.4 . . ?
C12 C11 H11 123.4 . . ?
C13 C12 C11 104.8(8) . . ?
C13 C12 H12 127.6 . . ?
C11 C12 H12 127.6 . . ?
C12 C13 N9 106.4(8) . . ?
C12 C13 H13 126.8 . . ?
N9 C13 H13 126.8 . . ?
N15 N14 C18 112.3(7) . . ?
N15 N14 C8 119.6(7) . . ?
C18 N14 C8 128.0(8) . . ?
C16 N15 N14 103.7(7) . . ?
C16 N15 Ag1 137.3(7) . . ?
N14 N15 Ag1 118.7(5) . . ?
N15 C16 C17 111.3(8) . . ?
N15 C16 H16 124.4 . . ?
C17 C16 H16 124.4 . . ?
C18 C17 C16 106.3(8) . . ?
C18 C17 H17 126.9 . . ?
C16 C17 H17 126.9 . . ?
C17 C18 N14 106.4(8) . . ?
C17 C18 H18 126.8 . . ?
N14 C18 H18 126.8 . . ?
C23 N19 N20 111.8(7) . . ?
C23 N19 C6 128.1(8) . . ?
N20 N19 C6 120.0(7) . . ?
C21 N20 N19 103.7(7) . . ?
C21 N20 Ag2 104.7(6) . . ?
N19 N20 Ag2 102.1(5) . . ?
N20 C21 C22 112.5(9) . . ?
N20 C21 H21 123.7 . . ?
C22 C21 H21 123.7 . . ?
C23 C22 C21 104.8(8) . . ?
C23 C22 H22 127.6 . . ?
C21 C22 H22 127.6 . . ?
C22 C23 N19 107.1(8) . . ?
C22 C23 H23 126.4 . . ?
N19 C23 H23 126.4 . . ?
C29 N24 C25 115.0(8) . . ?
C29 N24 Ag2 119.9(6) . . ?
C25 N24 Ag2 123.7(6) . . ?
N24 C25 N30 115.2(8) . . ?
N24 C25 C26 122.7(8) . . ?
N30 C25 C26 122.0(8) . . ?
C27 C26 C25 115.1(8) . . ?
C27 C26 H26 122.4 . . ?
C25 C26 H26 122.4 . . ?
N28 C27 C26 124.8(9) . . ?
N28 C27 N40 115.1(8) . . ?
C26 C27 N40 120.1(8) . . ?
C29 N28 C27 113.7(8) . . ?
N28 C29 N24 128.5(9) . . ?
N28 C29 N35 116.9(8) . . ?
N24 C29 N35 114.6(8) . . ?
N31 N30 C25 119.2(7) . . ?
N31 N30 C34 110.8(8) . . ?
C25 N30 C34 130.0(9) . . ?
C32 N31 N30 103.5(7) . . ?
C32 N31 Ag2 139.6(7) . . ?
N30 N31 Ag2 116.5(5) . . ?
N31 C32 C33 112.0(9) . . ?
N31 C32 H32 124.0 . . ?
C33 C32 H32 124.0 . . ?
C34 C33 C32 106.3(9) . . ?
C34 C33 H33 126.9 . . ?
C32 C33 H33 126.9 . . ?
C33 C34 N30 107.4(10) . . ?
C33 C34 H34 126.3 . . ?
N30 C34 H34 126.3 . . ?
C39 N35 N36 112.5(8) . . ?
C39 N35 C29 126.3(8) . . ?
N36 N35 C29 121.0(7) . . ?
C37 N36 N35 103.0(8) . . ?
C37 N36 Ag2 140.2(7) . . ?
N35 N36 Ag2 116.4(5) . . ?
N36 C37 C38 113.9(10) . . ?
N36 C37 H37 123.0 . . ?
C38 C37 H37 123.0 . . ?
C39 C38 C37 104.7(9) . . ?
C39 C38 H38 127.6 . . ?
C37 C38 H38 127.6 . . ?
C38 C39 N35 105.8(9) . . ?
C38 C39 H39 127.1 . . ?
N35 C39 H39 127.1 . . ?
N41 N40 C44 113.1(8) . . ?
N41 N40 C27 119.7(7) . . ?
C44 N40 C27 127.2(9) . . ?
C42 N41 N40 103.6(8) . . ?
C42 N41 Ag1 110.8(6) . . ?
N40 N41 Ag1 109.1(5) . . ?
N41 C42 C43 111.4(9) . . ?
N41 C42 H42 124.3 . . ?
C43 C42 H42 124.3 . . ?
C44 C43 C42 106.4(9) . . ?
C44 C43 H43 126.8 . . ?
C42 C43 H43 126.8 . . ?
C43 C44 N40 105.5(10) . . ?
C43 C44 H44 127.3 . . ?
N40 C44 H44 127.3 . . ?
C46 N45 Ag1 168.4(9) . . ?
N45 C46 C47 177.9(13) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 N48 Ag2 167.1(10) . . ?
N48 C49 C50 178.2(12) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
F52 B51 F55 110.5(9) . . ?
F52 B51 F53 109.2(8) . . ?
F55 B51 F53 111.0(8) . . ?
F52 B51 F54 108.6(9) . . ?
F55 B51 F54 108.5(9) . . ?
F53 B51 F54 109.0(8) . . ?
F58A B56A F57A 112.7(13) . . ?
F58A B56A F60A 108.0(14) . . ?
F57A B56A F60A 108.3(13) . . ?
F58A B56A F59A 111.6(13) . . ?
F57A B56A F59A 104.9(13) . . ?
F60A B56A F59A 111.4(14) . . ?
F58B B56B F57B 108.2(15) . . ?
F58B B56B F60B 111.3(15) . . ?
F57B B56B F60B 112.2(15) . . ?
F58B B56B F59B 108.9(15) . . ?
F57B B56B F59B 108.5(16) . . ?
F60B B56B F59B 107.7(15) . . ?

_diffrn_measured_fraction_theta_max 0.942
_diffrn_reflns_theta_full        72.00
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         1.463
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.136
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile/diethyl ether'
