# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_bip488_twin_I2_m_a
_database_code_depnum_ccdc_archive 'CCDC 2025018'
loop_
_audit_author_name
_audit_author_address
'Julia Beerhues'
;Universitaet Stuttgart
Germany
;
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H15 B F4 N6'
_chemical_formula_weight         294.08

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'I 2/m'
_space_group_name_Hall           '-I 2y'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.5350(8)
_cell_length_b                   6.4885(5)
_cell_length_c                   18.7172(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.323(2)
_cell_angle_gamma                90
_cell_volume                     1278.39(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1193
_cell_measurement_theta_min      3.323
_cell_measurement_theta_max      25.366?

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.139
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.671603
_exptl_absorpt_correction_T_max  0.745210
_exptl_absorpt_process_details   'twinabs (Sheldrick, 2009)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1452
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.323
_diffrn_reflns_theta_max         25.366
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1452
_reflns_number_gt                1193
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_cell_refinement       
'APEX3 (Bruker, 2015), CELL_NOW (Sheldrick, 2008)'
_computing_data_reduction        'SAINT+ (Bruker, 2009)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Diamond 3D, Version 4.0 (Brandenburg, 2014)'
_computing_publication_material  shelxle
_refine_special_details          
;
 The crystal under investigation was found to be non-merohedrally twinned. 
 The orientation matrices for the two components were identified using the program Cell_Now, with the domain 2 being related by a 179.6 degree rotation about real axis -0.495, 0.010 1.000.
 The two components were integrated using Saint,  resulting in the following statistics:     
 The exact twin matrix identified by the integration program was program was found to be (-0.00225 -0.01002 -2.00520 / 0.00007 -0.99999 0.00237 /  -0.49870 0.00148 0.00225).  
 The data were corrected for absorption using twinabs, and  the structure was solved using direct methods with only the non-overlapping reflections of component 1. 
 The structure was  refined using the hklf 5 routine with all reflections of component  1 (including the overlapping ones). 
 The Rint value given is for all reflections and is based on  agreement between observed single and composite intensities  and those calculated from refined unique intensities and twin  fractions (TWINABS (Sheldrick, 2009)). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0529P)²+1.5635P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1452
_refine_ls_number_parameters     119
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1506
_refine_ls_goodness_of_fit_ref   1.574
_refine_ls_restrained_S_all      1.574
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F001 F 0.4178(2) 0.500000 0.69591(12) 0.0239(6) Uani 1 2 d S T P . .
N1 N 0.9911(3) 0.500000 0.69637(17) 0.0140(7) Uani 1 2 d S T P . .
C1 C 0.8123(4) 0.500000 0.5355(2) 0.0193(9) Uani 1 2 d S T P . .
H1A H 0.884829 0.500000 0.504317 0.029 Uiso 1 2 calc . U P . .
H1B H 0.760601 0.623321 0.526012 0.029 Uiso 0.5 1 calc . U P . .
H1C H 0.760601 0.376679 0.526012 0.029 Uiso 0.5 1 calc . U P . .
F002 F 0.33238(18) 0.3253(3) 0.60095(10) 0.0319(6) Uani 1 1 d . . . . .
N2 N 0.9834(3) 0.500000 0.62400(17) 0.0164(8) Uani 1 2 d S T P . .
C2 C 1.1154(4) 0.500000 0.7324(2) 0.0196(9) Uani 1 2 d S T P . .
H2A H 1.181095 0.500000 0.696854 0.029 Uiso 1 2 calc . U P . .
H2B H 1.124547 0.376679 0.762432 0.029 Uiso 0.5 1 calc . U P . .
H2C H 1.124547 0.623321 0.762433 0.029 Uiso 0.5 1 calc . U P . .
N6 N 0.5559(3) 0.500000 0.87381(17) 0.0137(8) Uani 1 2 d S T P . .
F003 F 0.5179(2) 0.500000 0.59080(14) 0.0345(8) Uani 1 2 d S T P . .
N3 N 0.8584(3) 0.500000 0.61045(17) 0.0140(7) Uani 1 2 d S T P . .
C3 C 0.7890(4) 0.500000 0.6691(2) 0.0135(8) Uani 1 2 d S T P . .
H3 H 0.698931 0.500000 0.670530 0.016 Uiso 1 2 calc R U P . .
C4 C 0.8758(4) 0.500000 0.7278(2) 0.0125(8) Uani 1 2 d S T P . .
N4 N 0.7453(3) 0.500000 0.90994(17) 0.0142(7) Uani 1 2 d S T P . .
C5 C 0.8659(4) 0.500000 0.8024(2) 0.0151(9) Uani 1 2 d S T P . .
H5 H 0.942400 0.500000 0.831123 0.018 Uiso 1 2 calc R U P . .
N5 N 0.6262(3) 0.500000 0.93361(17) 0.0150(8) Uani 1 2 d S T P . .
C11 C 0.4166(4) 0.500000 0.8781(2) 0.0178(9) Uani 1 2 d S T P . .
H11A H 0.394102 0.500000 0.928403 0.027 Uiso 1 2 calc . U P . .
H11B H 0.381582 0.376679 0.854407 0.027 Uiso 0.5 1 calc . U P . .
H11C H 0.381582 0.623321 0.854407 0.027 Uiso 0.5 1 calc . U P . .
C12 C 0.8542(4) 0.500000 0.9610(2) 0.0192(9) Uani 1 2 d S T P . .
H12A H 0.823940 0.500000 1.009810 0.029 Uiso 1 2 calc . U P . .
H12B H 0.905761 0.623321 0.953665 0.029 Uiso 0.5 1 calc . U P . .
H12C H 0.905760 0.376679 0.953665 0.029 Uiso 0.5 1 calc . U P . .
C13 C 0.6229(4) 0.500000 0.8141(2) 0.0126(8) Uani 1 2 d S T P . .
H13 H 0.589749 0.500000 0.766116 0.015 Uiso 1 2 calc R U P . .
C14 C 0.7518(4) 0.500000 0.8369(2) 0.0127(8) Uani 1 2 d S T P . .
B00J B 0.4005(4) 0.500000 0.6211(2) 0.0164(10) Uani 1 2 d S T 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
F001 B00J 1.406(5) . ?
N1 N2 1.354(4) . ?
N1 C4 1.372(5) . ?
N1 C2 1.448(5) . ?
C1 N3 1.466(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
F002 B00J 1.386(3) . ?
N2 N3 1.330(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N6 N5 1.317(4) . ?
N6 C13 1.346(5) . ?
N6 C11 1.472(5) . ?
F003 B00J 1.381(5) . ?
N3 C3 1.344(5) . ?
C3 C4 1.401(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(5) . ?
N4 N5 1.348(5) . ?
N4 C14 1.372(5) . ?
N4 C12 1.462(5) . ?
C5 C14 1.388(6) . ?
C5 H5 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.407(5) . ?
C13 H13 0.9500 . ?

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
N2 N1 C4 114.3(3) . . ?
N2 N1 C2 118.9(3) . . ?
C4 N1 C2 126.8(3) . . ?
N3 C1 H1A 109.5 . . ?
N3 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N3 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 N2 N1 102.1(3) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N5 N6 C13 114.2(3) . . ?
N5 N6 C11 118.7(3) . . ?
C13 N6 C11 127.1(3) . . ?
N2 N3 C3 114.3(3) . . ?
N2 N3 C1 118.0(3) . . ?
C3 N3 C1 127.7(3) . . ?
N3 C3 C4 106.3(3) . . ?
N3 C3 H3 126.8 . . ?
C4 C3 H3 126.8 . . ?
N1 C4 C3 103.0(3) . . ?
N1 C4 C5 122.0(3) . . ?
C3 C4 C5 135.1(4) . . ?
N5 N4 C14 114.3(3) . . ?
N5 N4 C12 120.1(3) . . ?
C14 N4 C12 125.6(3) . . ?
C14 C5 C4 124.2(4) . . ?
C14 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
N6 N5 N4 102.7(3) . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 H12A 109.5 . . ?
N4 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N4 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N6 C13 C14 106.3(3) . . ?
N6 C13 H13 126.9 . . ?
C14 C13 H13 126.9 . . ?
N4 C14 C5 122.9(3) . . ?
N4 C14 C13 102.5(3) . . ?
C5 C14 C13 134.6(4) . . ?
F003 B00J F002 110.6(2) . 6_565 ?
F003 B00J F002 110.6(2) . . ?
F002 B00J F002 109.8(3) 6_565 . ?
F003 B00J F001 109.1(3) . . ?
F002 B00J F001 108.4(2) 6_565 . ?
F002 B00J F001 108.4(2) . . ?

_refine_diff_density_max         0.650
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.083



####################################################################### 
# 
# 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_bip489_a
_database_code_depnum_ccdc_archive 'CCDC 2025037'
loop_
_audit_author_name
_audit_author_address
'Julia Beerhues'
;Universitaet Stuttgart
Germany
;
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C9 H16 B2 F8 N6'
_chemical_formula_weight         381.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1669(8)
_cell_length_b                   9.7427(14)
_cell_length_c                   11.6885(15)
_cell_angle_alpha                90.304(4)
_cell_angle_beta                 91.835(6)
_cell_angle_gamma                105.407(4)
_cell_volume                     786.33(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2720
_cell_measurement_theta_min      2.763
_cell_measurement_theta_max      26.414

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_F_000             388
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.167
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7062
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'omega + phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13141
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.763
_diffrn_reflns_theta_max         26.414
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3208
_reflns_number_gt                2720
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_cell_refinement       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'Saint + (Bruker, 2009)'
_computing_structure_solution    'intrinsic phasing'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Diamond 3D, Version 4.0 (Brandenburg, 2014)'
_computing_publication_material  shelxle
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+0.4117P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3208
_refine_ls_number_parameters     230
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0827
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.79565(12) 0.39838(9) 0.95758(8) 0.0202(2) Uani 1 1 d . . . . .
C1 C 0.58835(19) 0.32985(14) 0.66854(12) 0.0115(3) Uani 1 1 d . . . . .
H1 H 0.6557 0.4251 0.6517 0.014 Uiso 1 1 calc R U . . .
N1 N 0.39941(16) 0.14176(12) 0.74041(10) 0.0103(2) Uani 1 1 d . . . . .
B1 B 0.8170(2) 0.25999(16) 0.95757(14) 0.0129(3) Uani 1 1 d . . . . .
B2 B 0.2060(2) 0.28778(18) 0.45076(14) 0.0160(3) Uani 1 1 d . . . . .
C2 C 0.45485(19) 0.28553(14) 0.75059(11) 0.0099(3) Uani 1 1 d . . . . .
F2 F 0.63622(11) 0.16491(8) 0.97459(7) 0.01631(19) Uani 1 1 d . . . . .
N2 N 0.49005(17) 0.09354(12) 0.65880(10) 0.0128(2) Uani 1 1 d . . . . .
F3 F 0.88556(13) 0.22954(9) 0.85268(8) 0.0227(2) Uani 1 1 d . . . . .
C3 C 0.3781(2) 0.36388(14) 0.84034(12) 0.0120(3) Uani 1 1 d . . . . .
H3A H 0.2349 0.3321 0.8369 0.014 Uiso 1 1 calc R U . . .
H3AB H 0.4231 0.3398 0.9167 0.014 Uiso 1 1 calc R U . . .
N3 N 0.60434(16) 0.20978(12) 0.61644(10) 0.0114(2) Uani 1 1 d . . . . .
F4 F 0.94767(13) 0.24689(10) 1.04503(8) 0.0248(2) Uani 1 1 d . . . . .
C4 C 0.44144(19) 0.52166(14) 0.82618(11) 0.0101(3) Uani 1 1 d . . . . .
N4 N 0.32325(16) 0.59774(12) 0.78177(9) 0.0102(2) Uani 1 1 d . . . . .
F6 F 0.18067(14) 0.20817(11) 0.54923(9) 0.0331(3) Uani 1 1 d . . . . .
C6 C 0.2519(2) 0.04078(15) 0.80403(13) 0.0165(3) Uani 1 1 d . . . . .
H6A H 0.1394 0.0788 0.8127 0.025 Uiso 1 1 calc R U . . .
H6B H 0.3054 0.0263 0.8798 0.025 Uiso 1 1 calc R U . . .
H6C H 0.2121 -0.0503 0.7622 0.025 Uiso 1 1 calc R U . . .
N6 N 0.58234(16) 0.74800(12) 0.82452(10) 0.0107(2) Uani 1 1 d . . . . .
F5 F 0.39814(13) 0.31929(11) 0.41836(8) 0.0284(2) Uani 1 1 d . . . . .
C5 C 0.6124(2) 0.62084(14) 0.85345(11) 0.0109(3) Uani 1 1 d . . . . .
H5 H 0.7275 0.6040 0.8858 0.013 Uiso 1 1 calc R U . . .
N5 N 0.40722(16) 0.73566(12) 0.78076(10) 0.0118(2) Uani 1 1 d . . . . .
F8 F 0.08338(14) 0.21446(10) 0.36274(8) 0.0270(2) Uani 1 1 d . . . . .
C8 C 0.1223(2) 0.54521(15) 0.73782(13) 0.0163(3) Uani 1 1 d . . . . .
H8A H 0.0734 0.6260 0.7142 0.024 Uiso 1 1 calc R U . . .
H8B H 0.0419 0.4930 0.7980 0.024 Uiso 1 1 calc R U . . .
H8C H 0.1176 0.4816 0.6719 0.024 Uiso 1 1 calc R U . . .
C9 C 0.7170(2) 0.88982(14) 0.83732(13) 0.0157(3) Uani 1 1 d . . . . .
H9A H 0.7442 0.9319 0.7617 0.024 Uiso 1 1 calc R U . . .
H9B H 0.8380 0.8821 0.8748 0.024 Uiso 1 1 calc R U . . .
H9C H 0.6591 0.9504 0.8840 0.024 Uiso 1 1 calc R U . . .
F7 F 0.15875(13) 0.41615(9) 0.47099(8) 0.0247(2) Uani 1 1 d . . . . .
C7 C 0.7277(2) 0.19759(16) 0.52127(13) 0.0181(3) Uani 1 1 d . . . . .
H7A H 0.6464 0.1621 0.4527 0.027 Uiso 1 1 calc R U . . .
H7B H 0.8045 0.1312 0.5415 0.027 Uiso 1 1 calc R U . . .
H7C H 0.8146 0.2913 0.5059 0.027 Uiso 1 1 calc R U . . .


_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
F1 B1 1.3968(17) . ?
C1 N3 1.3493(18) . ?
C1 C2 1.3657(19) . ?
C1 H1 0.9500 . ?
N1 N2 1.3227(16) . ?
N1 C2 1.3541(17) . ?
N1 C6 1.4643(17) . ?
B1 F4 1.3935(18) . ?
B1 F3 1.3944(18) . ?
B1 F2 1.3991(17) . ?
B2 F6 1.3811(19) . ?
B2 F8 1.3934(19) . ?
B2 F5 1.3945(19) . ?
B2 F7 1.4005(19) . ?
C2 C3 1.4956(18) . ?
N2 N3 1.3182(16) . ?
C3 C4 1.4944(18) . ?
C3 H3A 0.9900 . ?
C3 H3AB 0.9900 . ?
N3 C7 1.4664(17) . ?
C4 N4 1.3586(17) . ?
C4 C5 1.371(2) . ?
N4 N5 1.3186(16) . ?
N4 C8 1.4689(17) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
N6 N5 1.3151(16) . ?
N6 C5 1.3555(17) . ?
N6 C9 1.4639(18) . ?
C5 H5 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 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
N3 C1 C2 105.43(12) . . ?
N3 C1 H1 127.3 . . ?
C2 C1 H1 127.3 . . ?
N2 N1 C2 112.60(11) . . ?
N2 N1 C6 119.27(11) . . ?
C2 N1 C6 128.07(12) . . ?
F4 B1 F3 109.34(12) . . ?
F4 B1 F1 109.77(12) . . ?
F3 B1 F1 109.83(12) . . ?
F4 B1 F2 109.90(12) . . ?
F3 B1 F2 109.36(12) . . ?
F1 B1 F2 108.63(11) . . ?
F6 B2 F8 110.05(13) . . ?
F6 B2 F5 110.73(12) . . ?
F8 B2 F5 110.22(13) . . ?
F6 B2 F7 109.29(13) . . ?
F8 B2 F7 108.17(12) . . ?
F5 B2 F7 108.32(13) . . ?
N1 C2 C1 105.19(12) . . ?
N1 C2 C3 122.23(12) . . ?
C1 C2 C3 132.54(12) . . ?
N3 N2 N1 103.91(10) . . ?
C4 C3 C2 112.54(11) . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3AB 109.1 . . ?
C2 C3 H3AB 109.1 . . ?
H3A C3 H3AB 107.8 . . ?
N2 N3 C1 112.86(11) . . ?
N2 N3 C7 119.43(11) . . ?
C1 N3 C7 127.70(12) . . ?
N4 C4 C5 104.95(11) . . ?
N4 C4 C3 123.00(12) . . ?
C5 C4 C3 132.04(12) . . ?
N5 N4 C4 112.64(11) . . ?
N5 N4 C8 119.01(11) . . ?
C4 N4 C8 128.35(12) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N5 N6 C5 112.66(11) . . ?
N5 N6 C9 119.12(11) . . ?
C5 N6 C9 128.22(12) . . ?
N6 C5 C4 105.37(12) . . ?
N6 C5 H5 127.3 . . ?
C4 C5 H5 127.3 . . ?
N6 N5 N4 104.37(10) . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N6 C9 H9A 109.5 . . ?
N6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_refine_diff_density_max         0.250
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.054



####################################################################### 
# 
# 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_bip614_a
_database_code_depnum_ccdc_archive 'CCDC 2025043'
loop_
_audit_author_name
_audit_author_address
'Maite Noessler'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_audit_creation_date             2020-03-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         '4(B F4), 2(C9 H14 N6), 2(C2 H3 N)'
_chemical_formula_sum            'C22 H34 B4 F16 N14'
_chemical_formula_weight         841.88
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.15(2)
_cell_length_b                   11.83(3)
_cell_length_c                   15.93(4)
_cell_angle_alpha                97.92(9)
_cell_angle_beta                 92.65(7)
_cell_angle_gamma                102.91(7)
_cell_volume                     1841(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5771
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.06
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1027 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.9268.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.5186
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             856.6978
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34133
_diffrn_reflns_theta_full        26.3859
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         2.06
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9972
_diffrn_measured_fraction_theta_max 0.9972
_diffrn_radiation_type           'Mo K\a'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              19
_reflns_limit_l_min              0
_reflns_number_gt                5771
_reflns_number_total             7514
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    
'Olex2 (Dolomanov et al., 2009), Diamond 3D, Version 4.0 (Brandenburg, 2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    
'SHELXT 2014/5 (Sheldrick, 2014), intrinsic pahsing'
_refine_diff_density_max         0.7968
_refine_diff_density_min         -0.5748
_refine_diff_density_rms         0.0773
_refine_ls_d_res_high            0.7996
_refine_ls_d_res_low             9.8655
_refine_ls_goodness_of_fit_ref   1.1245
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.1245
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+1.5132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1360
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C9(H9), C10(H10), C18(H18)
2.b Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c), C12(H12a,H12b,H12c), C2(H2a,H2b,H2c), C7(H7a,H7b,H7c),
 C11(H11a,H11b,H11c), C8(H8a,H8b,H8c), C17(H17a,H17b,H17c), C16(H16a,H16b,H16c),
  C20(H20a,H20b,H20c), C22(H22a,H22b,H22c)
;
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_refinement_flags_posn
F12 F 0.47645(14) 0.27063(11) 0.32462(9) 0.0295(3) Uani 1.000000 .
F11 F 0.27817(15) 0.14873(13) 0.26455(9) 0.0331(3) Uani 1.000000 .
F3 F 0.99819(15) 0.49823(12) 0.28173(10) 0.0353(4) Uani 1.000000 .
F2 F 1.16134(15) 0.66736(12) 0.31763(10) 0.0353(4) Uani 1.000000 .
F10 F 0.35857(18) 0.13769(12) 0.39911(9) 0.0370(4) Uani 1.000000 .
F13 F -0.07072(15) -0.05261(14) 0.35227(9) 0.0353(4) Uani 1.000000 .
F9 F 0.46410(17) 0.07611(13) 0.28301(9) 0.0372(4) Uani 1.000000 .
F5 F 0.23280(16) 0.17222(14) -0.02280(9) 0.0377(4) Uani 1.000000 .
F6 F 0.20161(16) 0.28770(14) 0.09847(9) 0.0381(4) Uani 1.000000 .
F1 F 0.94139(16) 0.66505(15) 0.33862(11) 0.0458(4) Uani 1.000000 .
F7 F 0.08220(19) 0.28970(15) -0.02484(10) 0.0445(4) Uani 1.000000 .
F8 F 0.03723(18) 0.12860(14) 0.04095(11) 0.0453(4) Uani 1.000000 .
F16 F -0.28663(17) -0.15469(15) 0.36065(13) 0.0500(5) Uani 1.000000 .
F4 F 1.06105(19) 0.57364(16) 0.42027(10) 0.0504(5) Uani 1.000000 .
F15 F -0.24988(19) 0.02226(14) 0.31649(13) 0.0524(5) Uani 1.000000 .
F14 F -0.20637(17) -0.13191(19) 0.23287(11) 0.0564(5) Uani 1.000000 .
N1 N 0.86258(18) 0.73120(15) 0.53418(11) 0.0190(4) Uani 1.000000 .
N3 N 0.75184(18) 0.62008(15) 0.61002(11) 0.0180(4) Uani 1.000000 .
N9 N 0.60510(18) 0.19971(15) 0.13734(11) 0.0188(4) Uani 1.000000 .
N6 N 0.67734(18) 0.32840(15) 0.47065(11) 0.0181(4) Uani 1.000000 .
N4 N 0.60362(19) 0.20694(15) 0.55068(12) 0.0202(4) Uani 1.000000 .
N10 N 0.20113(19) -0.09322(16) 0.15269(12) 0.0214(4) Uani 1.000000 .
N12 N 0.39763(19) -0.11659(17) 0.14578(12) 0.0220(4) Uani 1.000000 .
N5 N 0.68730(19) 0.22584(16) 0.49033(12) 0.0209(4) Uani 1.000000 .
N7 N 0.79873(19) 0.18186(16) 0.17402(11) 0.0209(4) Uani 1.000000 .
N8 N 0.71709(19) 0.25469(16) 0.18436(12) 0.0211(4) Uani 1.000000 .
N2 N 0.86063(19) 0.70577(16) 0.61221(12) 0.0202(4) Uani 1.000000 .
N11 N 0.2869(2) -0.14767(17) 0.18474(12) 0.0240(4) Uani 1.000000 .
C6 C 0.5877(2) 0.37520(17) 0.51757(13) 0.0162(4) Uani 1.000000 .
N13 N 0.6010(2) 0.5612(2) 0.28545(15) 0.0366(5) Uani 1.000000 .
C5 C 0.5618(2) 0.49257(18) 0.51094(13) 0.0158(4) Uani 1.000000 .
C1 C 0.7568(2) 0.66456(18) 0.48197(14) 0.0185(4) Uani 1.000000 .
H1 H 0.7377(2) 0.66778(18) 0.42351(14) 0.0222(5) Uiso 1.000000 R
C13 C 0.6144(2) 0.09310(18) 0.09638(13) 0.0180(4) Uani 1.000000 .
C15 C 0.3838(2) -0.04326(18) 0.08867(13) 0.0181(4) Uani 1.000000 .
C9 C 0.5403(2) 0.29483(18) 0.56987(14) 0.0186(4) Uani 1.000000 .
H9 H 0.4762(2) 0.30000(18) 0.61100(14) 0.0223(5) Uiso 1.000000 R
C4 C 0.6829(2) 0.59130(18) 0.53118(13) 0.0168(4) Uani 1.000000 .
C14 C 0.4993(2) 0.01130(18) 0.04251(14) 0.0185(4) Uani 1.000000 .
C10 C 0.7415(2) 0.0816(2) 0.12073(14) 0.0210(5) Uani 1.000000 .
H10 H 0.7809(2) 0.0172(2) 0.10385(14) 0.0252(5) Uiso 1.000000 R
C18 C 0.2540(2) -0.02889(19) 0.09343(14) 0.0206(5) Uani 1.000000 .
H18 H 0.2105(2) 0.01672(19) 0.06171(14) 0.0248(5) Uiso 1.000000 R
C3 C 0.7164(2) 0.5725(2) 0.68843(14) 0.0219(5) Uani 1.000000 .
H3a H 0.7455(15) 0.4988(8) 0.6882(5) 0.0328(7) Uiso 1.000000 GR
H3b H 0.7619(13) 0.6291(6) 0.73765(14) 0.0328(7) Uiso 1.000000 GR
H3c H 0.6180(3) 0.5576(14) 0.6918(5) 0.0328(7) Uiso 1.000000 GR
C12 C 0.4929(2) 0.2584(2) 0.12991(15) 0.0240(5) Uani 1.000000 .
H12a H 0.5129(8) 0.3323(7) 0.1695(8) 0.0361(7) Uiso 1.000000 GR
H12b H 0.4817(11) 0.2745(13) 0.0716(3) 0.0361(7) Uiso 1.000000 GR
H12c H 0.4091(4) 0.2074(6) 0.1437(10) 0.0361(7) Uiso 1.000000 GR
C2 C 0.9704(2) 0.8272(2) 0.51460(16) 0.0276(5) Uani 1.000000 .
H2a H 0.9583(11) 0.9021(2) 0.5440(9) 0.0415(8) Uiso 1.000000 GR
H2b H 1.0588(3) 0.8153(8) 0.5336(10) 0.0415(8) Uiso 1.000000 GR
H2c H 0.9660(11) 0.8281(10) 0.4531(2) 0.0415(8) Uiso 1.000000 GR
C7 C 0.7595(2) 0.3756(2) 0.40445(14) 0.0248(5) Uani 1.000000 .
H7a H 0.8433(8) 0.4295(12) 0.43106(15) 0.0372(7) Uiso 1.000000 GR
H7b H 0.7819(15) 0.3109(2) 0.3667(7) 0.0372(7) Uiso 1.000000 GR
H7c H 0.7083(7) 0.4177(13) 0.3714(7) 0.0372(7) Uiso 1.000000 GR
C19 C 0.6701(3) 0.5741(2) 0.23146(16) 0.0283(5) Uani 1.000000 .
C11 C 0.9319(2) 0.2131(2) 0.22228(15) 0.0261(5) Uani 1.000000 .
H11a H 0.9545(8) 0.2970(4) 0.2448(9) 0.0391(8) Uiso 1.000000 GR
H11b H 0.9293(5) 0.1676(11) 0.2695(7) 0.0391(8) Uiso 1.000000 GR
H11c H 1.0008(4) 0.1953(14) 0.1847(3) 0.0391(8) Uiso 1.000000 GR
C8 C 0.5957(3) 0.1022(2) 0.59165(16) 0.0283(5) Uani 1.000000 .
H8a H 0.6279(17) 0.0429(6) 0.5541(5) 0.0425(8) Uiso 1.000000 GR
H8b H 0.6524(14) 0.1232(4) 0.6455(6) 0.0425(8) Uiso 1.000000 GR
H8c H 0.5015(4) 0.0704(9) 0.6027(10) 0.0425(8) Uiso 1.000000 GR
C17 C 0.0687(2) -0.1012(2) 0.18749(17) 0.0310(6) Uani 1.000000 .
H17a H 0.0489(9) -0.1682(10) 0.2186(10) 0.0465(8) Uiso 1.000000 GR
H17b H 0.0702(6) -0.0289(7) 0.2263(9) 0.0465(8) Uiso 1.000000 GR
H17c H -0.0015(3) -0.1117(16) 0.14090(19) 0.0465(8) Uiso 1.000000 GR
N14 N 0.7169(4) 0.3281(2) -0.00598(18) 0.0637(9) Uani 1.000000 .
C16 C 0.5166(3) -0.1590(3) 0.16930(19) 0.0365(6) Uani 1.000000 .
H16a H 0.5774(10) -0.0990(7) 0.2109(9) 0.0548(10) Uiso 1.000000 GR
H16b H 0.4880(3) -0.2310(10) 0.1943(12) 0.0548(10) Uiso 1.000000 GR
H16c H 0.5642(11) -0.1755(16) 0.1185(3) 0.0548(10) Uiso 1.000000 GR
C21 C 0.7867(3) 0.3794(2) -0.04827(18) 0.0401(7) Uani 1.000000 .
C20 C 0.7590(3) 0.5895(3) 0.16284(18) 0.0435(7) Uani 1.000000 .
H20a H 0.7125(9) 0.5426(15) 0.1099(3) 0.0652(11) Uiso 1.000000 GR
H20b H 0.7826(18) 0.6725(4) 0.1560(9) 0.0652(11) Uiso 1.000000 GR
H20c H 0.8417(10) 0.5639(18) 0.1765(7) 0.0652(11) Uiso 1.000000 GR
B3 B 0.3942(3) 0.1577(2) 0.31814(17) 0.0247(6) Uani 1.000000 .
C22 C 0.8788(3) 0.4428(3) -0.10209(19) 0.0424(7) Uani 1.000000 .
H22a H 0.8521(14) 0.4093(13) -0.1618(2) 0.0636(10) Uiso 1.000000 GR
H22b H 0.8751(17) 0.5257(5) -0.0932(10) 0.0636(10) Uiso 1.000000 GR
H22c H 0.9714(4) 0.4364(16) -0.0875(10) 0.0636(10) Uiso 1.000000 GR
B1 B 1.0396(3) 0.6015(2) 0.33973(18) 0.0250(6) Uani 1.000000 .
B4 B -0.2027(3) -0.0779(2) 0.31779(18) 0.0266(6) Uani 1.000000 .
B2 B 0.1385(3) 0.2213(2) 0.02273(18) 0.0271(6) Uani 1.000000 .


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
F12 B3 1.396(4) . ?
F11 B3 1.398(4) . ?
F3 B1 1.395(4) . ?
F2 B1 1.394(4) . ?
F10 B3 1.393(4) . ?
F13 B4 1.376(4) . ?
F9 B3 1.393(4) . ?
F5 B2 1.405(4) . ?
F6 B2 1.388(4) . ?
F1 B1 1.378(4) . ?
F7 B2 1.376(4) . ?
F8 B2 1.398(4) . ?
F16 B4 1.377(4) . ?
F4 B1 1.387(5) . ?
F15 B4 1.377(4) . ?
F14 B4 1.409(5) . ?
N1 N2 1.318(4) . ?
N1 C1 1.351(4) . ?
N1 C2 1.469(4) . ?
N3 N2 1.317(3) . ?
N3 C4 1.370(4) . ?
N3 C3 1.467(4) . ?
N9 N8 1.317(3) . ?
N9 C13 1.363(4) . ?
N9 C12 1.469(4) . ?
N6 N5 1.318(4) . ?
N6 C6 1.367(3) . ?
N6 C7 1.468(4) . ?
N4 N5 1.321(4) . ?
N4 C9 1.348(4) . ?
N4 C8 1.467(4) . ?
N10 N11 1.317(3) . ?
N10 C18 1.349(4) . ?
N10 C17 1.467(4) . ?
N12 N11 1.314(3) . ?
N12 C15 1.364(4) . ?
N12 C16 1.460(4) . ?
N7 N8 1.322(4) . ?
N7 C10 1.354(4) . ?
N7 C11 1.469(4) . ?
C6 C5 1.486(5) . ?
C6 C9 1.371(4) . ?
N13 C19 1.140(4) . ?
C5 C5 1.343(5) 2_666 ?
C5 C4 1.482(4) . ?
C1 H1 0.9500 . ?
C1 C4 1.371(4) . ?
C13 C14 1.487(4) . ?
C13 C10 1.371(4) . ?
C15 C14 1.485(4) . ?
C15 C18 1.370(4) . ?
C9 H9 0.9500 . ?
C14 C14 1.345(6) 2_655 ?
C10 H10 0.9500 . ?
C18 H18 0.9500 . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
C7 H7a 0.9800 . ?
C7 H7b 0.9800 . ?
C7 H7c 0.9800 . ?
C19 C20 1.454(5) . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
N14 C21 1.135(4) . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C21 C22 1.453(5) . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
C22 H22a 0.9800 . ?
C22 H22b 0.9800 . ?
C22 H22c 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
C1 N1 N2 112.77(17) . . ?
C2 N1 N2 119.13(18) . . ?
C2 N1 C1 128.05(19) . . ?
C4 N3 N2 112.03(17) . . ?
C3 N3 N2 119.10(17) . . ?
C3 N3 C4 128.81(18) . . ?
C13 N9 N8 112.08(18) . . ?
C12 N9 N8 119.74(18) . . ?
C12 N9 C13 128.05(18) . . ?
C6 N6 N5 112.11(18) . . ?
C7 N6 N5 118.28(18) . . ?
C7 N6 C6 129.61(18) . . ?
C9 N4 N5 112.63(18) . . ?
C8 N4 N5 119.25(19) . . ?
C8 N4 C9 128.0(2) . . ?
C18 N10 N11 112.72(18) . . ?
C17 N10 N11 119.06(19) . . ?
C17 N10 C18 128.1(2) . . ?
C15 N12 N11 112.41(19) . . ?
C16 N12 N11 118.68(19) . . ?
C16 N12 C15 128.9(2) . . ?
N4 N5 N6 104.62(17) . . ?
C10 N7 N8 112.57(18) . . ?
C11 N7 N8 119.24(18) . . ?
C11 N7 C10 128.1(2) . . ?
N7 N8 N9 104.68(17) . . ?
N3 N2 N1 104.69(16) . . ?
N12 N11 N10 104.51(17) . . ?
C5 C6 N6 123.24(18) . . ?
C9 C6 N6 105.06(18) . . ?
C9 C6 C5 131.6(2) . . ?
C5 C5 C6 122.4(2) 2_666 . ?
C4 C5 C6 114.60(18) . . ?
H1 C1 N1 127.28(12) . . ?
C4 C1 N1 105.44(19) . . ?
C4 C1 H1 127.28(12) . . ?
C14 C13 N9 122.62(19) . . ?
C10 C13 N9 105.50(18) . . ?
C10 C13 C14 131.8(2) . . ?
C14 C15 N12 121.92(19) . . ?
C18 C15 N12 104.92(19) . . ?
C18 C15 C14 132.9(2) . . ?
C6 C9 N4 105.58(19) . . ?
H9 C9 N4 127.21(12) . . ?
H9 C9 C6 127.21(13) . . ?
C5 C4 N3 122.37(18) . . ?
C1 C4 N3 105.07(18) . . ?
C1 C4 C5 132.35(19) . . ?
C15 C14 C13 115.69(18) . . ?
C14 C14 C13 121.8(3) 2_655 . ?
C14 C14 C15 122.5(2) 2_655 . ?
C13 C10 N7 105.2(2) . . ?
H10 C10 N7 127.42(13) . . ?
H10 C10 C13 127.42(13) . . ?
C15 C18 N10 105.4(2) . . ?
H18 C18 N10 127.28(13) . . ?
H18 C18 C15 127.28(13) . . ?
H3a C3 N3 109.5 . . ?
H3b C3 N3 109.5 . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 N3 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
H12a C12 N9 109.5 . . ?
H12b C12 N9 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 N9 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
H2a C2 N1 109.5 . . ?
H2b C2 N1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 N1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
H7a C7 N6 109.5 . . ?
H7b C7 N6 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 N6 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
C20 C19 N13 179.3(3) . . ?
H11a C11 N7 109.5 . . ?
H11b C11 N7 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 N7 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H8a C8 N4 109.5 . . ?
H8b C8 N4 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 N4 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
H17a C17 N10 109.5 . . ?
H17b C17 N10 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 N10 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H16a C16 N12 109.5 . . ?
H16b C16 N12 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 N12 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C22 C21 N14 178.4(4) . . ?
H20a C20 C19 109.5 . . ?
H20b C20 C19 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C19 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
F11 B3 F12 109.31(19) . . ?
F10 B3 F12 108.45(19) . . ?
F10 B3 F11 110.2(2) . . ?
F9 B3 F12 109.6(2) . . ?
F9 B3 F11 108.5(2) . . ?
F9 B3 F10 110.8(2) . . ?
H22a C22 C21 109.5 . . ?
H22b C22 C21 109.5 . . ?
H22b C22 H22a 109.5 . . ?
H22c C22 C21 109.5 . . ?
H22c C22 H22a 109.5 . . ?
H22c C22 H22b 109.5 . . ?
F2 B1 F3 109.5(2) . . ?
F1 B1 F3 109.3(2) . . ?
F1 B1 F2 109.8(2) . . ?
F4 B1 F3 109.3(2) . . ?
F4 B1 F2 108.4(2) . . ?
F4 B1 F1 110.6(2) . . ?
F16 B4 F13 111.4(2) . . ?
F15 B4 F13 111.6(2) . . ?
F15 B4 F16 110.1(2) . . ?
F14 B4 F13 108.1(2) . . ?
F14 B4 F16 108.1(2) . . ?
F14 B4 F15 107.4(2) . . ?
F6 B2 F5 109.8(2) . . ?
F7 B2 F5 110.6(2) . . ?
F7 B2 F6 110.2(2) . . ?
F8 B2 F5 107.5(2) . . ?
F8 B2 F6 109.0(2) . . ?
F8 B2 F7 109.7(2) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_bip523_a
_database_code_depnum_ccdc_archive 'CCDC 2025039'
loop_
_audit_author_name
_audit_author_address
'Maite Noessler'
;Freie Universitaet Berlin
Germany
;
_audit_update_record             
;
2020-08-24 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_audit_creation_date             2020-04-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C36 H48 Ag4 N24, 3(B F4), B F3.99, 3(C2 H3 N)'
_chemical_formula_sum            'C42 H57 Ag4 B4 F15.987 N27'
_chemical_formula_weight         1718.59
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ag -0.87744 1.09825 19.28080 16.68850 4.80450 1.04630 0.64460 7.47260 24.66050
99.81560 5.17899990082
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   11.052(3)
_cell_length_b                   14.637(4)
_cell_length_c                   21.244(5)
_cell_angle_alpha                85.032(7)
_cell_angle_beta                 81.796(8)
_cell_angle_gamma                77.855(7)
_cell_volume                     3319.5(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11831
_cell_measurement_theta_min      2.240
_cell_measurement_theta_max      27.93
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1027 before and 0.0563 after correction.
The Ratio of minimum to maximum transmission is 0.9268.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.7192
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1693.5905
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            64288
_diffrn_reflns_theta_full        27.9263
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.24
_diffrn_ambient_temperature      100.02
_diffrn_measured_fraction_theta_full 0.9956
_diffrn_measured_fraction_theta_max 0.9956
_diffrn_radiation_type           'Mo K\a'
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              19
_reflns_limit_k_min              -19
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                11831
_reflns_number_total             15858
_reflns_threshold_expression     I>=2u(I)
_computing_data_collection       'APEX3 (Bruker,2015)'
_computing_cell_refinement       'APEX3 (Bruker,2015)'
_computing_data_reduction        'SAINT+ (Bruker,2009)'
_computing_molecular_graphics    'Diamond 3D, Version 4.0 (Brandenburg,2014)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    
'Olex2 (Dolomanov et al., 2009),intrinsic phasing'
_refine_diff_density_max         2.0808
_refine_diff_density_min         -1.7892
_refine_diff_density_rms         0.2481
_refine_ls_d_res_high            0.7588
_refine_ls_d_res_low             9.0852
_refine_ls_goodness_of_fit_ref   1.0461
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    76
_refine_ls_number_parameters     897
_refine_ls_number_reflns         15858
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0571
_refine_ls_restrained_S_all      1.0432
_refine_ls_shift/su_max          0.0017
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+18.0746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1146
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F5) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F2A) \\sim Ueq, Uanis(F1A)
\\sim Ueq, Uanis(F15A) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(C41) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(F2A) \\sim Ueq, Uanis(F2B) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(F1A) \\sim Ueq, Uanis(F1B) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(F15A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F2B) \\sim Ueq, Uanis(F2A) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
: with sigma of 0.1 and sigma for terminal atoms of 0.2
3. Others
 Fixed Sof: F1A(0.5) F2A(0.4) F5(0.66) F7(0.66) F1aa(0.33333) F0aa(0.33333)
 F1B(0.5) F2B(0.6) F15A(0.5) F15B(0.5)
4.a Idealised Me refined as rotating group:
 C2(H2a,H2b,H2c), C3(H3a,H3b,H3c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C11(H11a,
 H11b,H11c), C12(H12a,H12b,H12c), C16(H16a,H16b,H16c), C17(H17a,H17b,H17c),
 C20(H20a,H20b,H20c), C21(H21a,H21b,H21c), C26(H26a,H26b,H26c), C25(H25a,H25b,
 H25c), C29(H29a,H29b,H29c), C30(H30a,H30b,H30c), C35(H35a,H35b,H35c), C34(H34a,
 H34b,H34c), C41(H41a,H41b,H41c), C71(H71a,H71b,H71c), C51(H51a,H51b,H51c)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Ag1 Ag -0.02159(4) 0.74437(3) 0.720613(18) 0.02350(9) Uani 1.000000 . . .
C1 C 0.0255(5) 0.6568(4) 0.6450(2) 0.0206(10) Uani 1.000000 . . .
N1 N -0.0120(4) 0.6697(3) 0.58617(19) 0.0206(9) Uani 1.000000 . . .
F1A F 0.0637(16) 0.2860(11) 0.9547(7) 0.111(6) Uani 0.500000 . U 2
B1 B 0.0607(6) 0.2253(5) 0.9082(4) 0.0350(15) Uani 1.000000 . . .
Ag2 Ag 0.15400(4) 0.64387(3) 0.849930(18) 0.02376(9) Uani 1.000000 . . .
C2 C -0.1046(6) 0.7472(4) 0.5626(3) 0.0408(15) Uani 1.000000 . . .
H2a H -0.100(3) 0.7458(18) 0.5163(4) 0.061(2) Uiso 1.000000 GR . .
H2b H -0.1882(7) 0.7409(17) 0.5826(15) 0.061(2) Uiso 1.000000 GR . .
H2c H -0.088(2) 0.8067(4) 0.5732(18) 0.061(2) Uiso 1.000000 GR . .
N2 N 0.0371(4) 0.6004(3) 0.54749(19) 0.0211(9) Uani 1.000000 . . .
F2A F -0.050(2) 0.1969(14) 0.9268(10) 0.079(6) Uani 0.400000 . U 2
B2 B 0.2744(6) 0.1999(5) 0.6140(3) 0.0326(14) Uani 1.000000 . . .
F5 F 0.2278(8) 0.2261(5) 0.5617(3) 0.0588(17) Uani 0.660000 . U 1
N5 N -0.0612(5) 0.4479(3) 0.8170(2) 0.0369(12) Uani 1.000000 . . .
C5 C 0.1715(5) 0.5241(4) 0.6965(3) 0.0318(13) Uani 1.000000 . . .
Ag4 Ag 0.25642(4) 0.78081(3) 0.650059(18) 0.02212(9) Uani 1.000000 . . .
C4 C 0.1047(5) 0.5717(4) 0.6423(2) 0.0230(11) Uani 1.000000 . . .
N4 N -0.0177(4) 0.5060(3) 0.8476(2) 0.0271(10) Uani 1.000000 . . .
F4 F 0.0595(5) 0.2448(3) 0.8438(2) 0.0736(14) Uani 1.000000 . . .
B4 B 0.6269(7) 1.0327(6) 0.8549(4) 0.051(2) Uani 1.000000 . . .
Ag3 Ag 0.43409(4) 0.69074(2) 0.763649(18) 0.02184(9) Uani 1.000000 . . .
C3 C 0.1837(6) 0.4552(4) 0.5543(3) 0.0382(15) Uani 1.000000 . . .
H3a H 0.197(3) 0.4046(9) 0.5875(4) 0.057(2) Uiso 1.000000 GR . .
H3b H 0.1387(19) 0.4371(17) 0.5224(14) 0.057(2) Uiso 1.000000 GR . .
H3c H 0.2647(16) 0.4669(9) 0.5338(17) 0.057(2) Uiso 1.000000 GR . .
N3 N 0.1104(4) 0.5406(3) 0.58304(19) 0.0218(9) Uani 1.000000 . . .
F3 F 0.1445(4) 0.1453(3) 0.9210(2) 0.0689(13) Uani 1.000000 . . .
B3 B 0.7287(7) 0.5667(5) 0.6779(4) 0.0415(17) Uani 1.000000 . . .
N6 N 0.0062(5) 0.4486(3) 0.7609(2) 0.0339(11) Uani 1.000000 . . .
C6 C 0.0919(5) 0.5042(4) 0.7563(2) 0.0245(11) Uani 1.000000 . . .
F6 F 0.3576(6) 0.2472(5) 0.6213(3) 0.116(2) Uani 1.000000 . . .
F7 F 0.1868(8) 0.2311(6) 0.6676(4) 0.093(2) Uani 0.660000 . U 1
N7 N 0.4642(4) 0.6459(3) 0.57235(19) 0.0244(9) Uani 1.000000 . . .
C7 C -0.0193(8) 0.3910(5) 0.7134(3) 0.059(2) Uani 1.000000 . . .
H7a H 0.0548(18) 0.343(2) 0.7020(19) 0.089(3) Uiso 1.000000 GR . .
H7b H -0.089(3) 0.361(3) 0.7311(10) 0.089(3) Uiso 1.000000 GR . .
H7c H -0.041(5) 0.4305(8) 0.6753(10) 0.089(3) Uiso 1.000000 GR . .
F8 F 0.2968(5) 0.1071(3) 0.6313(2) 0.0786(15) Uani 1.000000 . . .
N8 N 0.5262(4) 0.5592(3) 0.5622(2) 0.0298(10) Uani 1.000000 . . .
C8 C -0.0687(6) 0.5187(5) 0.9146(3) 0.0469(17) Uani 1.000000 . . .
H8a H -0.046(4) 0.5743(19) 0.9286(7) 0.070(3) Uiso 1.000000 GR . .
H8b H -0.1598(7) 0.527(3) 0.9191(4) 0.070(3) Uiso 1.000000 GR . .
H8c H -0.034(3) 0.4635(15) 0.9408(4) 0.070(3) Uiso 1.000000 GR . .
N9 N 0.4658(4) 0.5074(3) 0.6048(2) 0.0238(9) Uani 1.000000 . . .
F9 F 0.6717(4) 0.4900(3) 0.6959(2) 0.0656(13) Uani 1.000000 . . .
C9 C 0.0776(4) 0.5438(3) 0.8144(2) 0.0195(10) Uani 1.000000 . . .
F10 F 0.8241(4) 0.5388(3) 0.6264(2) 0.0598(12) Uani 1.000000 . . .
C10 C 0.3650(4) 0.6533(3) 0.6199(2) 0.0194(10) Uani 1.000000 . . .
N10 N 0.4666(4) 0.4924(3) 0.82826(19) 0.0208(9) Uani 1.000000 . . .
F11 F 0.6452(4) 0.6405(3) 0.6575(2) 0.0569(11) Uani 1.000000 . . .
C11 C 0.5104(6) 0.7237(4) 0.5355(3) 0.0369(14) Uani 1.000000 . . .
H11a H 0.540(4) 0.7609(17) 0.5640(4) 0.055(2) Uiso 1.000000 GR . .
H11b H 0.579(3) 0.6989(4) 0.5031(13) 0.055(2) Uiso 1.000000 GR . .
H11c H 0.4427(12) 0.7634(16) 0.5146(16) 0.055(2) Uiso 1.000000 GR . .
N11 N 0.4433(4) 0.4068(3) 0.8328(2) 0.0250(9) Uani 1.000000 . . .
F12 F 0.7759(4) 0.5902(3) 0.7287(2) 0.0580(11) Uani 1.000000 . . .
C12 C 0.5139(6) 0.4065(4) 0.6110(3) 0.0379(15) Uani 1.000000 . . .
H12a H 0.4445(7) 0.3734(4) 0.614(2) 0.057(2) Uiso 1.000000 GR . .
H12b H 0.573(3) 0.3871(6) 0.5734(10) 0.057(2) Uiso 1.000000 GR . .
H12c H 0.556(3) 0.3913(5) 0.6493(11) 0.057(2) Uiso 1.000000 GR . .
N12 N 0.3777(4) 0.4076(3) 0.78525(19) 0.0202(9) Uani 1.000000 . . .
N13 N -0.0636(4) 0.8914(3) 0.89008(19) 0.0240(9) Uani 1.000000 . . .
C13 C 0.3691(5) 0.5610(4) 0.6398(2) 0.0222(10) Uani 1.000000 . . .
F13 F 0.5832(4) 0.9524(4) 0.8595(3) 0.0861(16) Uani 1.000000 . . .
N14 N -0.1588(4) 0.8483(4) 0.9044(2) 0.0304(11) Uani 1.000000 . . .
C14 C 0.2932(5) 0.5214(4) 0.6961(3) 0.0339(13) Uani 1.000000 . . .
F14 F 0.7221(5) 1.0140(4) 0.8034(3) 0.0882(16) Uani 1.000000 . U .
N15 N -0.1566(4) 0.8037(3) 0.85222(19) 0.0244(9) Uani 1.000000 . . .
C15 C 0.3620(4) 0.4921(3) 0.7519(2) 0.0189(10) Uani 1.000000 . . .
F15A F 0.7047(8) 1.0570(5) 0.8931(4) 0.0470(18) Uani 0.500000 . U 2
F16 F 0.5394(4) 1.1090(3) 0.8384(2) 0.0692(14) Uani 1.000000 . . .
C16 C 0.3350(6) 0.3220(4) 0.7757(3) 0.0364(14) Uani 1.000000 . . .
H16a H 0.322(4) 0.3215(14) 0.7310(5) 0.055(2) Uiso 1.000000 GR . .
H16b H 0.3981(18) 0.2672(4) 0.7864(19) 0.055(2) Uiso 1.000000 GR . .
H16c H 0.256(2) 0.3202(14) 0.8032(14) 0.055(2) Uiso 1.000000 GR . .
N16 N 0.1039(4) 0.9826(3) 0.6332(2) 0.0251(9) Uani 1.000000 . . .
N18 N 0.0293(4) 1.0350(3) 0.7210(2) 0.0232(9) Uani 1.000000 . . .
C18 C 0.4211(4) 0.5496(3) 0.7795(2) 0.0185(10) Uani 1.000000 . . .
N17 N 0.0316(4) 1.0570(3) 0.6594(2) 0.0299(10) Uani 1.000000 . . .
C17 C 0.5428(7) 0.5144(4) 0.8737(3) 0.0420(16) Uani 1.000000 . . .
H17a H 0.522(3) 0.5817(6) 0.8799(16) 0.063(2) Uiso 1.000000 GR . .
H17b H 0.526(3) 0.480(2) 0.9145(7) 0.063(2) Uiso 1.000000 GR . .
H17c H 0.6313(7) 0.497(3) 0.8570(10) 0.063(2) Uiso 1.000000 GR . .
N19 N 0.2884(4) 0.8547(3) 0.93108(19) 0.0211(9) Uani 1.000000 . . .
C19 C -0.0666(4) 0.8166(3) 0.8038(2) 0.0187(10) Uani 1.000000 . . .
N20 N 0.3082(4) 0.7871(3) 0.9758(2) 0.0254(9) Uani 1.000000 . . .
C20 C -0.2540(6) 0.7486(4) 0.8519(3) 0.0369(14) Uani 1.000000 . . .
H20a H -0.2320(19) 0.709(2) 0.8157(11) 0.055(2) Uiso 1.000000 GR . .
H20b H -0.260(3) 0.710(2) 0.8917(9) 0.055(2) Uiso 1.000000 GR . .
H20c H -0.3343(9) 0.7912(4) 0.8481(19) 0.055(2) Uiso 1.000000 GR . .
N21 N 0.2667(4) 0.7181(3) 0.95453(19) 0.0225(9) Uani 1.000000 . . .
C21 C -0.0414(5) 0.9520(4) 0.9364(3) 0.0358(14) Uani 1.000000 . . .
H21a H 0.019(3) 0.990(2) 0.9163(6) 0.054(2) Uiso 1.000000 GR . .
H21b H -0.1200(9) 0.994(2) 0.9514(14) 0.054(2) Uiso 1.000000 GR . .
H21c H -0.008(3) 0.9136(5) 0.9725(9) 0.054(2) Uiso 1.000000 GR . .
N22 N 0.5148(4) 0.8852(3) 0.73077(19) 0.0188(8) Uani 1.000000 . . .
C22 C -0.0056(4) 0.8745(3) 0.8299(2) 0.0182(10) Uani 1.000000 . . .
N23 N 0.4784(4) 0.9770(3) 0.7332(2) 0.0220(9) Uani 1.000000 . . .
C23 C 0.1088(5) 0.9056(4) 0.7986(2) 0.0231(11) Uani 1.000000 . . .
N24 N 0.3675(4) 0.9877(3) 0.76639(19) 0.0181(8) Uani 1.000000 . . .
C24 C 0.1017(4) 0.9483(3) 0.7327(2) 0.0185(10) Uani 1.000000 . . .
C26 C 0.1289(6) 0.9873(4) 0.5632(3) 0.0408(15) Uani 1.000000 . . .
H26a H 0.163(4) 0.9243(6) 0.5485(3) 0.061(2) Uiso 1.000000 GR . .
H26b H 0.0509(9) 1.013(3) 0.5453(3) 0.061(2) Uiso 1.000000 GR . .
H26c H 0.189(3) 1.028(2) 0.5491(3) 0.061(2) Uiso 1.000000 GR . .
C25 C -0.0429(6) 1.1021(4) 0.7660(3) 0.0373(14) Uani 1.000000 . . .
H25a H 0.0081(14) 1.109(2) 0.7989(11) 0.056(2) Uiso 1.000000 GR . .
H25b H -0.068(3) 1.1630(8) 0.7434(4) 0.056(2) Uiso 1.000000 GR . .
H25c H -0.118(2) 1.0798(14) 0.7860(14) 0.056(2) Uiso 1.000000 GR . .
C29 C 0.2743(6) 0.6304(4) 0.9944(3) 0.0371(14) Uani 1.000000 . . .
H29a H 0.249(4) 0.5833(10) 0.9717(8) 0.056(2) Uiso 1.000000 GR . .
H29b H 0.3603(10) 0.6078(15) 1.0036(16) 0.056(2) Uiso 1.000000 GR . .
H29c H 0.219(3) 0.6416(7) 1.0344(9) 0.056(2) Uiso 1.000000 GR . .
C28 C 0.2186(4) 0.7382(4) 0.8977(2) 0.0198(10) Uani 1.000000 . . .
C27 C 0.1520(4) 0.9120(3) 0.6742(2) 0.0197(10) Uani 1.000000 . . .
C30 C 0.3244(6) 0.9438(4) 0.9385(3) 0.0331(13) Uani 1.000000 . . .
H30a H 0.2567(15) 0.9958(4) 0.9288(18) 0.0497(19) Uiso 1.000000 GR . .
H30b H 0.340(4) 0.9462(12) 0.9825(5) 0.0497(19) Uiso 1.000000 GR . .
H30c H 0.400(2) 0.9488(13) 0.9093(13) 0.0497(19) Uiso 1.000000 GR . .
N40 N 0.8174(8) -0.0157(5) 0.5919(4) 0.077(2) Uani 1.000000 . . .
C40 C 0.7454(8) 0.0408(5) 0.6149(4) 0.055(2) Uani 1.000000 . . .
C36 C 0.4320(4) 0.8341(3) 0.7621(2) 0.0169(9) Uani 1.000000 . . .
C35 C 0.6388(5) 0.8498(4) 0.6972(3) 0.0317(13) Uani 1.000000 . . .
H35a H 0.6577(15) 0.7813(4) 0.7019(15) 0.0476(19) Uiso 1.000000 GR . .
H35b H 0.6405(11) 0.870(2) 0.6519(4) 0.0476(19) Uiso 1.000000 GR . .
H35c H 0.7012(6) 0.875(2) 0.7152(12) 0.0476(19) Uiso 1.000000 GR . .
C34 C 0.2992(5) 1.0826(4) 0.7802(3) 0.0348(14) Uani 1.000000 . . .
H34a H 0.235(2) 1.0795(4) 0.8169(12) 0.052(2) Uiso 1.000000 GR . .
H34b H 0.3574(8) 1.1199(9) 0.7900(19) 0.052(2) Uiso 1.000000 GR . .
H34c H 0.260(3) 1.1118(11) 0.7430(7) 0.052(2) Uiso 1.000000 GR . .
C33 C 0.3354(4) 0.9039(3) 0.7853(2) 0.0175(10) Uani 1.000000 . . .
C32 C 0.2172(5) 0.8881(4) 0.8235(2) 0.0264(11) Uani 1.000000 . . .
C31 C 0.2345(4) 0.8288(3) 0.8833(2) 0.0196(10) Uani 1.000000 . . .
N50 N 0.6724(6) 0.2799(5) 0.7360(3) 0.0618(18) Uani 1.000000 . . .
C50 C 0.6906(6) 0.2723(4) 0.7877(3) 0.0431(16) Uani 1.000000 . . .
C41 C 0.6523(10) 0.1134(7) 0.6459(5) 0.095(3) Uani 1.000000 . U .
H41a H 0.577(3) 0.124(4) 0.625(2) 0.143(5) Uiso 1.000000 GR . .
H41b H 0.633(5) 0.094(2) 0.6908(10) 0.143(5) Uiso 1.000000 GR . .
H41c H 0.685(3) 0.1713(16) 0.643(3) 0.143(5) Uiso 1.000000 GR . .
C70 C 0.1760(6) 0.7362(4) 0.4512(3) 0.0316(13) Uani 1.000000 . . .
N70 N 0.2183(5) 0.7646(4) 0.4888(2) 0.0457(14) Uani 1.000000 . . .
C71 C 0.1215(7) 0.7005(5) 0.4023(3) 0.0464(17) Uani 1.000000 . . .
H71a H 0.175(2) 0.703(3) 0.3614(5) 0.070(3) Uiso 1.000000 GR . .
H71b H 0.115(4) 0.6354(11) 0.4141(11) 0.070(3) Uiso 1.000000 GR . .
H71c H 0.0384(18) 0.739(2) 0.3983(15) 0.070(3) Uiso 1.000000 GR . .
C51 C 0.7194(6) 0.2650(5) 0.8532(3) 0.0490(18) Uani 1.000000 . . .
H51a H 0.6463(15) 0.296(3) 0.8809(5) 0.073(3) Uiso 1.000000 GR . .
H51b H 0.742(4) 0.1989(5) 0.8675(8) 0.073(3) Uiso 1.000000 GR . .
H51c H 0.790(3) 0.295(3) 0.8551(5) 0.073(3) Uiso 1.000000 GR . .
F1aa F 0.3201(17) 0.1745(11) 0.5446(6) 0.081(5) Uani 0.333330 . . 2
F0aa F 0.1514(12) 0.2421(10) 0.5961(9) 0.077(5) Uani 0.333330 . . 2
F15B F 0.6443(11) 1.0354(8) 0.9180(6) 0.088(3) Uiso 0.500000 . U 1
F1B F 0.1060(11) 0.3036(6) 0.9234(6) 0.068(3) Uani 0.500000 . U 1
F2B F -0.0529(9) 0.2303(11) 0.9406(5) 0.093(5) Uani 0.600000 . U 1


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 C1 2.082(5) . ?
Ag1 Ag4 3.3477(9) . ?
Ag1 C19 2.084(5) . ?
C1 N1 1.357(6) . ?
C1 C4 1.364(7) . ?
N1 C2 1.464(7) . ?
N1 N2 1.336(6) . ?
F1A B1 1.392(17) . ?
B1 F2A 1.37(2) . ?
B1 F4 1.375(8) . ?
B1 F3 1.365(8) . ?
B1 F1B 1.421(10) . ?
B1 F2B 1.334(12) . ?
Ag2 C9 2.079(5) . ?
Ag2 C28 2.075(5) . ?
C2 H2a 0.9800 . ?
C2 H2b 0.9800 . ?
C2 H2c 0.9800 . ?
N2 N3 1.324(6) . ?
B2 F5 1.285(9) . ?
B2 F6 1.294(8) . ?
B2 F7 1.426(10) . ?
B2 F8 1.357(8) . ?
B2 F1aa 1.539(14) . ?
B2 F0aa 1.458(14) . ?
N5 N4 1.318(6) . ?
N5 N6 1.313(7) . ?
C5 C4 1.498(7) . ?
C5 C6 1.484(7) . ?
C5 C14 1.336(8) . ?
Ag4 Ag3 3.3359(8) . ?
Ag4 C10 2.092(5) . ?
Ag4 C27 2.086(5) . ?
C4 N3 1.363(6) . ?
N4 C8 1.466(7) . ?
N4 C9 1.370(6) . ?
B4 F13 1.353(10) . ?
B4 F14 1.409(10) . ?
B4 F15A 1.379(11) . ?
B4 F16 1.371(9) . ?
B4 F15B 1.385(13) . ?
Ag3 C18 2.096(5) . ?
Ag3 C36 2.091(5) . ?
C3 H3a 0.9800 . ?
C3 H3b 0.9800 . ?
C3 H3c 0.9800 . ?
C3 N3 1.469(7) . ?
B3 F9 1.400(8) . ?
B3 F10 1.429(9) . ?
B3 F11 1.349(8) . ?
B3 F12 1.362(8) . ?
N6 C6 1.361(7) . ?
N6 C7 1.461(7) . ?
C6 C9 1.383(7) . ?
N7 N8 1.329(6) . ?
N7 C10 1.374(6) . ?
N7 C11 1.466(7) . ?
C7 H7a 0.9800 . ?
C7 H7b 0.9800 . ?
C7 H7c 0.9800 . ?
N8 N9 1.328(6) . ?
C8 H8a 0.9800 . ?
C8 H8b 0.9800 . ?
C8 H8c 0.9800 . ?
N9 C12 1.461(7) . ?
N9 C13 1.355(6) . ?
C10 C13 1.374(7) . ?
N10 N11 1.324(5) . ?
N10 C18 1.360(6) . ?
N10 C17 1.464(6) . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
N11 N12 1.322(6) . ?
C12 H12a 0.9800 . ?
C12 H12b 0.9800 . ?
C12 H12c 0.9800 . ?
N12 C15 1.363(6) . ?
N12 C16 1.467(6) . ?
N13 N14 1.323(6) . ?
N13 C21 1.457(6) . ?
N13 C22 1.365(6) . ?
C13 C14 1.506(8) . ?
N14 N15 1.329(6) . ?
C14 C15 1.483(7) . ?
N15 C19 1.356(6) . ?
N15 C20 1.475(6) . ?
C15 C18 1.381(7) . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
N16 N17 1.321(6) . ?
N16 C26 1.472(7) . ?
N16 C27 1.363(6) . ?
N18 N17 1.319(6) . ?
N18 C24 1.374(6) . ?
N18 C25 1.460(6) . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
N19 N20 1.319(6) . ?
N19 C30 1.468(6) . ?
N19 C31 1.365(6) . ?
C19 C22 1.381(7) . ?
N20 N21 1.330(6) . ?
C20 H20a 0.9800 . ?
C20 H20b 0.9800 . ?
C20 H20c 0.9800 . ?
N21 C29 1.469(6) . ?
N21 C28 1.372(6) . ?
C21 H21a 0.9800 . ?
C21 H21b 0.9800 . ?
C21 H21c 0.9800 . ?
N22 N23 1.322(5) . ?
N22 C36 1.366(6) . ?
N22 C35 1.464(6) . ?
C22 C23 1.482(7) . ?
N23 N24 1.310(6) . ?
C23 C24 1.489(7) . ?
C23 C32 1.345(7) . ?
N24 C34 1.467(6) . ?
N24 C33 1.360(6) . ?
C24 C27 1.389(7) . ?
C26 H26a 0.9800 . ?
C26 H26b 0.9800 . ?
C26 H26c 0.9800 . ?
C25 H25a 0.9800 . ?
C25 H25b 0.9800 . ?
C25 H25c 0.9800 . ?
C29 H29a 0.9800 . ?
C29 H29b 0.9800 . ?
C29 H29c 0.9800 . ?
C28 C31 1.377(7) . ?
C30 H30a 0.9800 . ?
C30 H30b 0.9800 . ?
C30 H30c 0.9800 . ?
N40 C40 1.114(10) . ?
C40 C41 1.445(12) . ?
C36 C33 1.380(7) . ?
C35 H35a 0.9800 . ?
C35 H35b 0.9800 . ?
C35 H35c 0.9800 . ?
C34 H34a 0.9800 . ?
C34 H34b 0.9800 . ?
C34 H34c 0.9800 . ?
C33 C32 1.487(7) . ?
C32 C31 1.487(7) . ?
N50 C50 1.137(8) . ?
C50 C51 1.461(9) . ?
C41 H41a 0.9800 . ?
C41 H41b 0.9800 . ?
C41 H41c 0.9800 . ?
C70 N70 1.129(7) . ?
C70 C71 1.457(8) . ?
C71 H71a 0.9800 . ?
C71 H71b 0.9800 . ?
C71 H71c 0.9800 . ?
C51 H51a 0.9800 . ?
C51 H51b 0.9800 . ?
C51 H51c 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
Ag4 Ag1 C1 74.77(13) . . ?
C19 Ag1 C1 172.77(19) . . ?
C19 Ag1 Ag4 108.03(13) . . ?
N1 C1 Ag1 129.5(4) . . ?
C4 C1 Ag1 128.0(4) . . ?
C4 C1 N1 102.5(4) . . ?
C2 N1 C1 127.4(4) . . ?
N2 N1 C1 115.1(4) . . ?
N2 N1 C2 117.5(4) . . ?
F2A B1 F1A 103.0(11) . . ?
F3 B1 F4 111.7(5) . . ?
F2B B1 F1B 107.0(10) . . ?
C28 Ag2 C9 172.05(18) . . ?
H2a C2 N1 109.5 . . ?
H2b C2 N1 109.5 . . ?
H2b C2 H2a 109.5 . . ?
H2c C2 N1 109.5 . . ?
H2c C2 H2a 109.5 . . ?
H2c C2 H2b 109.5 . . ?
N3 N2 N1 102.8(4) . . ?
F7 B2 F5 111.0(7) . . ?
F8 B2 F6 118.0(6) . . ?
F0aa B2 F1aa 89.9(10) . . ?
N6 N5 N4 102.5(4) . . ?
C6 C5 C4 116.3(5) . . ?
C14 C5 C4 120.8(5) . . ?
C14 C5 C6 120.8(5) . . ?
Ag3 Ag4 Ag1 100.324(13) . . ?
C10 Ag4 Ag1 108.77(13) . . ?
C10 Ag4 Ag3 72.63(13) . . ?
C27 Ag4 Ag1 73.94(13) . . ?
C27 Ag4 Ag3 109.77(13) . . ?
C27 Ag4 C10 176.20(18) . . ?
C5 C4 C1 124.0(5) . . ?
N3 C4 C1 108.0(4) . . ?
N3 C4 C5 128.0(5) . . ?
C8 N4 N5 117.4(5) . . ?
C9 N4 N5 116.0(4) . . ?
C9 N4 C8 126.4(5) . . ?
F14 B4 F13 99.8(6) . . ?
F16 B4 F13 112.1(6) . . ?
F16 B4 F14 109.2(7) . . ?
C18 Ag3 Ag4 106.75(13) . . ?
C36 Ag3 Ag4 76.79(12) . . ?
C36 Ag3 C18 171.11(18) . . ?
H3b C3 H3a 109.5 . . ?
H3c C3 H3a 109.5 . . ?
H3c C3 H3b 109.5 . . ?
N3 C3 H3a 109.5 . . ?
N3 C3 H3b 109.5 . . ?
N3 C3 H3c 109.5 . . ?
C4 N3 N2 111.6(4) . . ?
C3 N3 N2 117.8(4) . . ?
C3 N3 C4 130.6(4) . . ?
F10 B3 F9 106.5(5) . . ?
F11 B3 F9 110.3(5) . . ?
F11 B3 F10 109.0(6) . . ?
F12 B3 F9 109.5(6) . . ?
F12 B3 F10 112.0(5) . . ?
F12 B3 F11 109.4(6) . . ?
C6 N6 N5 113.2(4) . . ?
C7 N6 N5 117.2(5) . . ?
C7 N6 C6 129.6(5) . . ?
N6 C6 C5 123.9(5) . . ?
C9 C6 C5 129.0(5) . . ?
C9 C6 N6 106.8(4) . . ?
C10 N7 N8 115.3(4) . . ?
C11 N7 N8 118.4(4) . . ?
C11 N7 C10 126.2(4) . . ?
H7a C7 N6 109.5 . . ?
H7b C7 N6 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 N6 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
N9 N8 N7 103.2(4) . . ?
H8a C8 N4 109.5 . . ?
H8b C8 N4 109.5 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 N4 109.5 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.5 . . ?
C12 N9 N8 119.0(4) . . ?
C13 N9 N8 111.4(4) . . ?
C13 N9 C12 129.5(5) . . ?
N4 C9 Ag2 123.3(4) . . ?
C6 C9 Ag2 134.8(4) . . ?
C6 C9 N4 101.6(4) . . ?
N7 C10 Ag4 123.9(3) . . ?
C13 C10 Ag4 134.7(4) . . ?
C13 C10 N7 101.3(4) . . ?
C18 N10 N11 115.7(4) . . ?
C17 N10 N11 117.4(4) . . ?
C17 N10 C18 126.7(4) . . ?
H11a C11 N7 109.5 . . ?
H11b C11 N7 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 N7 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
N12 N11 N10 103.3(4) . . ?
H12a C12 N9 109.5 . . ?
H12b C12 N9 109.5 . . ?
H12b C12 H12a 109.5 . . ?
H12c C12 N9 109.5 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.5 . . ?
C15 N12 N11 111.4(4) . . ?
C16 N12 N11 118.3(4) . . ?
C16 N12 C15 130.3(4) . . ?
C21 N13 N14 118.3(4) . . ?
C22 N13 N14 111.2(4) . . ?
C22 N13 C21 130.3(4) . . ?
C10 C13 N9 108.9(4) . . ?
C14 C13 N9 122.5(5) . . ?
C14 C13 C10 128.2(5) . . ?
N15 N14 N13 103.2(4) . . ?
C13 C14 C5 121.3(5) . . ?
C15 C14 C5 124.6(5) . . ?
C15 C14 C13 113.6(4) . . ?
C19 N15 N14 115.7(4) . . ?
C20 N15 N14 117.4(4) . . ?
C20 N15 C19 126.9(4) . . ?
C14 C15 N12 128.0(4) . . ?
C18 C15 N12 108.0(4) . . ?
C18 C15 C14 124.0(4) . . ?
H16a C16 N12 109.5 . . ?
H16b C16 N12 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 N12 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C26 N16 N17 116.4(4) . . ?
C27 N16 N17 116.2(4) . . ?
C27 N16 C26 127.3(4) . . ?
C24 N18 N17 111.4(4) . . ?
C25 N18 N17 119.2(4) . . ?
C25 N18 C24 129.3(4) . . ?
N10 C18 Ag3 124.3(3) . . ?
C15 C18 Ag3 133.9(4) . . ?
C15 C18 N10 101.6(4) . . ?
N18 N17 N16 103.4(4) . . ?
H17a C17 N10 109.5 . . ?
H17b C17 N10 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 N10 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
C30 N19 N20 118.5(4) . . ?
C31 N19 N20 111.8(4) . . ?
C31 N19 C30 129.7(4) . . ?
N15 C19 Ag1 125.8(4) . . ?
C22 C19 Ag1 131.6(4) . . ?
C22 C19 N15 101.7(4) . . ?
N21 N20 N19 103.1(4) . . ?
H20a C20 N15 109.5 . . ?
H20b C20 N15 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 N15 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
C29 N21 N20 117.3(4) . . ?
C28 N21 N20 115.5(4) . . ?
C28 N21 C29 127.2(4) . . ?
H21a C21 N13 109.5 . . ?
H21b C21 N13 109.5 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 N13 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
C36 N22 N23 115.2(4) . . ?
C35 N22 N23 117.3(4) . . ?
C35 N22 C36 127.5(4) . . ?
C19 C22 N13 108.1(4) . . ?
C23 C22 N13 126.9(4) . . ?
C23 C22 C19 124.9(4) . . ?
N24 N23 N22 103.8(4) . . ?
C24 C23 C22 115.1(4) . . ?
C32 C23 C22 123.9(5) . . ?
C32 C23 C24 120.6(4) . . ?
C34 N24 N23 118.9(4) . . ?
C33 N24 N23 111.5(4) . . ?
C33 N24 C34 129.5(4) . . ?
C23 C24 N18 121.7(4) . . ?
C27 C24 N18 107.6(4) . . ?
C27 C24 C23 130.6(4) . . ?
H26a C26 N16 109.5 . . ?
H26b C26 N16 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 N16 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
H25a C25 N18 109.5 . . ?
H25b C25 N18 109.5 . . ?
H25b C25 H25a 109.5 . . ?
H25c C25 N18 109.5 . . ?
H25c C25 H25a 109.5 . . ?
H25c C25 H25b 109.5 . . ?
H29a C29 N21 109.5 . . ?
H29b C29 N21 109.5 . . ?
H29b C29 H29a 109.5 . . ?
H29c C29 N21 109.5 . . ?
H29c C29 H29a 109.5 . . ?
H29c C29 H29b 109.5 . . ?
N21 C28 Ag2 124.8(4) . . ?
C31 C28 Ag2 133.6(3) . . ?
C31 C28 N21 101.5(4) . . ?
N16 C27 Ag4 126.5(3) . . ?
C24 C27 Ag4 131.9(4) . . ?
C24 C27 N16 101.3(4) . . ?
H30a C30 N19 109.5 . . ?
H30b C30 N19 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 N19 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
C41 C40 N40 179.0(10) . . ?
N22 C36 Ag3 130.3(3) . . ?
C33 C36 Ag3 127.7(3) . . ?
C33 C36 N22 101.4(4) . . ?
H35a C35 N22 109.5 . . ?
H35b C35 N22 109.5 . . ?
H35b C35 H35a 109.5 . . ?
H35c C35 N22 109.5 . . ?
H35c C35 H35a 109.5 . . ?
H35c C35 H35b 109.5 . . ?
H34a C34 N24 109.5 . . ?
H34b C34 N24 109.5 . . ?
H34b C34 H34a 109.5 . . ?
H34c C34 N24 109.5 . . ?
H34c C34 H34a 109.5 . . ?
H34c C34 H34b 109.5 . . ?
C36 C33 N24 108.0(4) . . ?
C32 C33 N24 127.0(4) . . ?
C32 C33 C36 125.0(4) . . ?
C33 C32 C23 121.7(5) . . ?
C31 C32 C23 121.9(5) . . ?
C31 C32 C33 114.3(4) . . ?
C28 C31 N19 108.1(4) . . ?
C32 C31 N19 122.1(4) . . ?
C32 C31 C28 129.2(4) . . ?
C51 C50 N50 177.0(8) . . ?
H41a C41 C40 109.5 . . ?
H41b C41 C40 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C40 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
C71 C70 N70 179.4(6) . . ?
H71a C71 C70 109.5 . . ?
H71b C71 C70 109.5 . . ?
H71b C71 H71a 109.5 . . ?
H71c C71 C70 109.5 . . ?
H71c C71 H71a 109.5 . . ?
H71c C71 H71b 109.5 . . ?
H51a C51 C50 109.5 . . ?
H51b C51 C50 109.5 . . ?
H51b C51 H51a 109.5 . . ?
H51c C51 C50 109.5 . . ?
H51c C51 H51a 109.5 . . ?
H51c C51 H51b 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 1.000 189.8 49.2 ?
2 0.500 0.000 0.500 81.0 18.6 ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_iso_atom_site_label
_restr_U_iso_weight_param
F1A 0.0020
F1A 0.2000
F2A 0.0020
F2A 0.2000
F2A 0.2000
F5 0.0020
F7 0.0020
F14 0.0020
F15A 0.2000
F15A 0.0020
C41 0.0010
F1B 0.2000
F2B 0.2000
F2B 0.2000

