# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_5b
_database_code_depnum_ccdc_archive 'CCDC 2011108'
loop_
_audit_author_name
_audit_author_address
'Peter Barnard'
;La Trobe University
Australia
;
_audit_update_record             
;
2020-06-21 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_audit_creation_date             2019-11-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
p.barnard@latrobe.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(B F4), C20 H26 Ag Au N8'
_chemical_formula_sum            'C20 H26 Ag Au B2 F8 N8'
_chemical_formula_weight         856.94
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   13.49130(10)
_cell_length_b                   14.38060(10)
_cell_length_c                   17.91910(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.4520(10)
_cell_angle_gamma                90
_cell_volume                     3334.20(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26541
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      71.0800
_cell_measurement_theta_min      3.6310
_shelx_estimated_absorpt_T_max   0.774
_shelx_estimated_absorpt_T_min   0.615
_exptl_absorpt_coefficient_mu    13.480
_exptl_absorpt_correction_T_max  0.96899
_exptl_absorpt_correction_T_min  0.96899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0094
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33825
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.256
_diffrn_reflns_theta_min         4.008
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3185
_reflns_number_total             3241
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3241
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0217
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0313P)²+7.0971P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0593
_refine_ls_wR_factor_ref         0.0595
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11-C10 = C9-C8
 1.5 with sigma of 0.02
3. Others
 Fixed Sof: Ag1(0.5) Au1(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C11(0.5)
 H11A(0.5) H11B(0.5) H11C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
B1 B 0.6117(3) 0.4387(3) 0.2882(2) 0.0490(8) Uani 1 1 d . . . . .
F1 F 0.5979(4) 0.4401(2) 0.21114(16) 0.1328(15) Uani 1 1 d . . . . .
F2 F 0.5202(2) 0.4683(2) 0.3017(2) 0.1152(12) Uani 1 1 d . . . . .
F3 F 0.63384(16) 0.34960(13) 0.31888(12) 0.0593(5) Uani 1 1 d . . . . .
F4 F 0.68640(19) 0.49854(16) 0.32471(17) 0.0891(8) Uani 1 1 d . . . . .
C1 C 0.7231(2) 0.7498(2) 0.62392(17) 0.0421(6) Uani 1 1 d . . . . .
N1 N 0.63738(19) 0.70219(15) 0.62491(15) 0.0396(5) Uani 1 1 d . . . . .
Ag1 Ag 0.8429(4) 0.7060(3) 0.5772(4) 0.0428(10) Uani 0.5 1 d . . P A 1
Au1 Au 0.8399(2) 0.70609(13) 0.5825(2) 0.0378(3) Uani 0.5 1 d . . P A 2
C2 C 0.5777(2) 0.7523(2) 0.66211(19) 0.0483(7) Uani 1 1 d . . . . .
H2 H 0.5136 0.7339 0.6695 0.058 Uiso 1 1 calc R . . . .
N2 N 0.7177(2) 0.82922(19) 0.66236(17) 0.0489(6) Uani 1 1 d . . . . .
C3 C 0.6287(3) 0.8320(2) 0.6855(2) 0.0527(8) Uani 1 1 d . . . . .
H3 H 0.6074 0.8811 0.7130 0.063 Uiso 1 1 calc R . . . .
N3 N 0.52263(17) 0.62471(16) 0.51649(14) 0.0391(5) Uani 1 1 d . . . . .
C4 C 0.5304(2) 0.6624(2) 0.44965(18) 0.0426(6) Uani 1 1 d . . . . .
N4 N 0.43258(19) 0.6657(2) 0.40306(16) 0.0493(6) Uani 1 1 d . . . . .
C5 C 0.4207(2) 0.6041(2) 0.51211(19) 0.0481(7) Uani 1 1 d . . . . .
H5 H 0.3956 0.5775 0.5518 0.058 Uiso 1 1 calc R . . . .
C6 C 0.3648(2) 0.6294(3) 0.4407(2) 0.0534(8) Uani 1 1 d . . . . .
H6 H 0.2920 0.6236 0.4198 0.064 Uiso 1 1 calc R . . . .
C7 C 0.6087(2) 0.61319(19) 0.58657(17) 0.0416(6) Uani 1 1 d . . . . .
H7A H 0.5886 0.5696 0.6226 0.050 Uiso 1 1 calc R . . . .
H7B H 0.6686 0.5864 0.5726 0.050 Uiso 1 1 calc R . . . .
C8 C 0.7945(3) 0.9036(3) 0.6762(3) 0.0668(10) Uani 1 1 d D . . . .
H8A H 0.7921 0.9372 0.7239 0.080 Uiso 1 1 calc R . . . .
H8B H 0.8637 0.8746 0.6870 0.080 Uiso 1 1 calc R . . . .
C9 C 0.7858(8) 0.9656(7) 0.6200(5) 0.087(3) Uani 0.5 1 d D . P . .
H9A H 0.7859 0.9336 0.5717 0.131 Uiso 0.5 1 calc GR . P . .
H9B H 0.8440 1.0090 0.6347 0.131 Uiso 0.5 1 calc GR . P . .
H9C H 0.7209 0.9999 0.6121 0.131 Uiso 0.5 1 calc GR . P . .
C10 C 0.4021(3) 0.7024(3) 0.3234(2) 0.0739(13) Uani 1 1 d D . . . .
H10A H 0.3412 0.7431 0.3181 0.089 Uiso 1 1 calc R . . . .
H10B H 0.4590 0.7426 0.3175 0.089 Uiso 1 1 calc R . . . .
C11 C 0.3787(5) 0.6425(5) 0.2634(4) 0.0536(15) Uani 0.5 1 d D . P . .
H11A H 0.3627 0.6771 0.2143 0.080 Uiso 0.5 1 calc GR . P . .
H11B H 0.3185 0.6052 0.2652 0.080 Uiso 0.5 1 calc GR . P . .
H11C H 0.4377 0.6013 0.2669 0.080 Uiso 0.5 1 calc GR . 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
B1 F1 1.341(5) . ?
B1 F2 1.389(5) . ?
B1 F3 1.393(4) . ?
B1 F4 1.345(4) . ?
C1 N1 1.349(4) . ?
C1 Ag1 2.116(8) . ?
C1 Au1 2.023(5) . ?
C1 N2 1.347(4) . ?
N1 C2 1.384(4) . ?
N1 C7 1.452(3) . ?
Ag1 Ag1 3.163(9) 2_656 ?
Ag1 C4 2.002(7) 2_656 ?
Au1 Au1 3.250(6) 2_656 ?
Au1 C4 2.087(5) 2_656 ?
C2 C3 1.341(5) . ?
N2 C3 1.378(4) . ?
N2 C8 1.461(4) . ?
N3 C4 1.346(4) . ?
N3 C5 1.387(4) . ?
N3 C7 1.458(4) . ?
C4 Ag1 2.002(7) 2_656 ?
C4 Au1 2.087(5) 2_656 ?
C4 N4 1.348(4) . ?
N4 C6 1.383(4) . ?
N4 C10 1.468(5) . ?
C5 C6 1.338(5) . ?
C8 C9 1.325(9) . ?
C10 C11 1.344(7) . ?

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
F1 B1 F2 107.6(4) . . ?
F1 B1 F3 111.8(3) . . ?
F1 B1 F4 110.9(3) . . ?
F2 B1 F3 108.4(3) . . ?
F4 B1 F2 107.5(4) . . ?
F4 B1 F3 110.4(3) . . ?
N1 C1 Ag1 127.5(2) . . ?
N1 C1 Au1 127.4(2) . . ?
N2 C1 N1 104.6(3) . . ?
N2 C1 Ag1 127.8(2) . . ?
N2 C1 Au1 127.7(2) . . ?
C1 N1 C2 111.1(2) . . ?
C1 N1 C7 123.8(3) . . ?
C2 N1 C7 125.0(3) . . ?
C1 Ag1 Ag1 80.8(2) . 2_656 ?
C4 Ag1 C1 171.0(3) 2_656 . ?
C4 Ag1 Ag1 108.0(4) 2_656 2_656 ?
C1 Au1 Au1 82.84(14) . 2_656 ?
C1 Au1 C4 174.6(2) . 2_656 ?
C4 Au1 Au1 102.5(2) 2_656 2_656 ?
C3 C2 N1 106.2(3) . . ?
C1 N2 C3 110.9(3) . . ?
C1 N2 C8 124.7(3) . . ?
C3 N2 C8 124.4(3) . . ?
C2 C3 N2 107.1(3) . . ?
C4 N3 C5 111.2(2) . . ?
C4 N3 C7 124.7(2) . . ?
C5 N3 C7 124.0(3) . . ?
N3 C4 Ag1 128.8(3) . 2_656 ?
N3 C4 Au1 130.5(2) . 2_656 ?
N3 C4 N4 104.8(2) . . ?
N4 C4 Ag1 126.4(3) . 2_656 ?
N4 C4 Au1 124.7(2) . 2_656 ?
C4 N4 C6 110.6(3) . . ?
C4 N4 C10 124.8(3) . . ?
C6 N4 C10 124.6(3) . . ?
C6 C5 N3 106.1(3) . . ?
C5 C6 N4 107.3(3) . . ?
N1 C7 N3 110.4(2) . . ?
C9 C8 N2 117.2(5) . . ?
C11 C10 N4 119.0(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 -0.368 0.000 0.500 318.6 81.1 ?
2 -0.869 0.500 0.000 318.6 81.1 ?


_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_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_10a
_database_code_depnum_ccdc_archive 'CCDC 2011110'
loop_
_audit_author_name
_audit_author_address
'Peter J. Barnard'
;La Trobe University
Australia
;
_audit_update_record             
;
2020-08-17 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_audit_creation_date             2020-08-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
p.barnard@latrobe.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C9 H13 N4), 2(I)'
_chemical_formula_sum            'C18 H26 I2 N8'
_chemical_formula_weight         608.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N12 Br2'
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'
I I -0.3257 6.8362 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.8428(6)
_cell_length_b                   11.5230(5)
_cell_length_c                   17.2878(15)
_cell_angle_alpha                90
_cell_angle_beta                 124.136(12)
_cell_angle_gamma                90
_cell_volume                     1128.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5123
_cell_measurement_temperature    133.0(4)
_cell_measurement_theta_max      76.5850
_cell_measurement_theta_min      4.9220
_shelx_estimated_absorpt_T_max   0.667
_shelx_estimated_absorpt_T_min   0.472
_exptl_absorpt_coefficient_mu    22.055
_exptl_absorpt_correction_T_max  0.98425
_exptl_absorpt_correction_T_min  0.98425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9269
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.480
_diffrn_reflns_theta_min         4.928
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      133.0(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3309
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  70.00   1.00    1.00    --   41.58 -57.00   0.00   94
  2  ω     16.00  42.00   1.00    1.00    --   41.58 -77.00   0.00   26
  3  ω      2.00  95.00   1.00    1.00    --   41.58-125.00 -90.00   93
  4  ω     43.00  75.00   1.00    4.00    --  112.00 -61.00-120.00   32
  5  ω     89.00 115.00   1.00    4.00    --  112.00 -61.00-120.00   26
  6  ω     76.00 104.00   1.00    4.00    --  112.00-111.00 -60.00   28
  7  ω     89.00 116.00   1.00    4.00    --  112.00-111.00-150.00   27
  8  ω     41.00 115.00   1.00    4.00    --  112.00-111.00 -30.00   74
  9  ω     57.00 111.00   1.00    4.00    --  112.00-111.00  60.00   54
 10  ω     74.00 115.00   1.00    4.00    --  112.00-111.00 120.00   41
 11  ω     56.00 136.00   1.00    4.00    --  112.00 -45.00 120.00   80
 12  ω    122.00 148.00   1.00    4.00    --  112.00  15.00   0.00   26
 13  ω     79.00 130.00   1.00    4.00    --  112.00  77.00  90.00   51
 14  ω     95.00 121.00   1.00    4.00    --  112.00  61.00 150.00   26
 15  ω     65.00  96.00   1.00    4.00    --  112.00  15.00   0.00   31
 16  ω     36.00 127.00   1.00    4.00    --  112.00 -30.00 -90.00   91
 17  ω     92.00 158.00   1.00    4.00    --  112.00  45.00-180.00   66
 18  ω    113.00 155.00   1.00    4.00    --  112.00  61.00-150.00   42
 19  ω     81.00 157.00   1.00    4.00    --  112.00 111.00-150.00   76
 20  ω     63.00 128.00   1.00    4.00    --  112.00  15.00-180.00   65
 21  ω     36.00  62.00   1.00    4.00    --  112.00-111.00 -60.00   26
 22  ω     57.00  93.00   1.00    4.00    --  112.00-111.00  30.00   36
 23  ω     36.00  97.00   1.00    4.00    --  112.00-111.00  90.00   61
 24  ω     36.00 142.00   1.00    4.00    --  112.00 -77.00 120.00  106
 25  ω     28.00 116.00   1.00    1.00    --   41.58  38.00 150.00   88
 26  ω     22.00  58.00   1.00    1.00    --   41.58  57.00 -30.00   36
 27  ω    -33.00  -6.00   1.00    1.00    --   41.58 -77.00   0.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0382959000
_diffrn_orient_matrix_UB_12      0.1321592000
_diffrn_orient_matrix_UB_13      -0.0132979000
_diffrn_orient_matrix_UB_21      -0.0046491000
_diffrn_orient_matrix_UB_22      0.0069389000
_diffrn_orient_matrix_UB_23      0.0879630000
_diffrn_orient_matrix_UB_31      0.2692696000
_diffrn_orient_matrix_UB_32      0.0188473000
_diffrn_orient_matrix_UB_33      0.0606802000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2138
_reflns_number_total             2314
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.626
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0296
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²+0.8684P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0842
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C1 C 0.8846(6) 0.2658(2) 0.6449(2) 0.0197(6) Uani 1 1 d . . . . .
H1 H 0.8505 0.2150 0.6776 0.024 Uiso 1 1 calc R . . . .
C2 C 0.9382(5) 0.4259(3) 0.5897(2) 0.0250(6) Uani 1 1 d . . . . .
H2 H 0.9481 0.5041 0.5788 0.030 Uiso 1 1 calc R . . . .
C3 C 0.9741(5) 0.3343(3) 0.5499(2) 0.0241(6) Uani 1 1 d . . . . .
H3 H 1.0133 0.3375 0.5065 0.029 Uiso 1 1 calc R . . . .
C4 C 0.4625(6) 0.6230(3) 0.7196(2) 0.0279(6) Uani 1 1 d . . . . .
H4 H 0.4613 0.6777 0.6797 0.033 Uiso 1 1 calc R . . . .
C5 C 0.4894(6) 0.4576(3) 0.7860(2) 0.0268(6) Uani 1 1 d . . . . .
H5 H 0.5091 0.3793 0.8017 0.032 Uiso 1 1 calc R . . . .
C6 C 0.4419(6) 0.5443(3) 0.8260(2) 0.0288(7) Uani 1 1 d . . . . .
H6 H 0.4231 0.5346 0.8749 0.035 Uiso 1 1 calc R . . . .
C7 C 0.8247(5) 0.4475(2) 0.70538(19) 0.0216(5) Uani 1 1 d . . . . .
H7A H 0.8859 0.5258 0.7142 0.026 Uiso 1 1 calc R . . . .
H7B H 0.8974 0.4118 0.7664 0.026 Uiso 1 1 calc R . . . .
C8 C 0.5591(5) 0.4517(3) 0.6573(2) 0.0225(6) Uani 1 1 d . . . . .
H8A H 0.4874 0.4935 0.5987 0.027 Uiso 1 1 calc R . . . .
H8B H 0.4960 0.3735 0.6436 0.027 Uiso 1 1 calc R . . . .
C9 C 0.9454(6) 0.1174(3) 0.5560(2) 0.0291(7) Uani 1 1 d . . . . .
H9A H 0.9929 0.0644 0.6065 0.044 Uiso 1 1 calc GR . . . .
H9B H 1.0552 0.1132 0.5382 0.044 Uiso 1 1 calc GR . . . .
H9C H 0.7905 0.0970 0.5036 0.044 Uiso 1 1 calc GR . . . .
I1 I 0.28039(3) 0.24303(2) 0.42402(2) 0.02147(11) Uani 1 1 d . . . . .
N1 N 0.8842(4) 0.3809(2) 0.64929(15) 0.0186(4) Uani 1 1 d . . . . .
N2 N 0.9416(5) 0.2356(2) 0.5860(2) 0.0191(5) Uani 1 1 d . . . . .
N3 N 0.5023(4) 0.5091(2) 0.71723(17) 0.0197(5) Uani 1 1 d . . . . .
N4 N 0.4255(5) 0.6484(3) 0.78434(19) 0.0339(6) 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
C1 N1 1.329(4) . ?
C1 N2 1.324(4) . ?
C2 C3 1.356(4) . ?
C2 N1 1.376(4) . ?
C3 N2 1.374(4) . ?
C4 N3 1.346(4) . ?
C4 N4 1.312(4) . ?
C5 C6 1.355(5) . ?
C5 N3 1.375(4) . ?
C6 N4 1.371(5) . ?
C7 C8 1.517(4) . ?
C7 N1 1.462(3) . ?
C8 N3 1.454(4) . ?
C9 N2 1.463(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
N2 C1 N1 108.5(3) . . ?
C3 C2 N1 106.6(3) . . ?
C2 C3 N2 107.1(3) . . ?
N4 C4 N3 112.5(3) . . ?
C6 C5 N3 105.9(3) . . ?
C5 C6 N4 110.4(3) . . ?
N1 C7 C8 110.3(2) . . ?
N3 C8 C7 110.0(2) . . ?
C1 N1 C2 108.9(2) . . ?
C1 N1 C7 124.9(3) . . ?
C2 N1 C7 126.2(2) . . ?
C1 N2 C3 108.9(2) . . ?
C1 N2 C9 126.1(3) . . ?
C3 N2 C9 124.7(3) . . ?
C4 N3 C5 106.4(3) . . ?
C4 N3 C8 127.2(3) . . ?
C5 N3 C8 126.3(3) . . ?
C4 N4 C6 104.8(3) . . ?

_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.939
_oxdiff_exptl_absorpt_empirical_full_min 0.692
####################################################################### 
# 
# 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_8b
_database_code_depnum_ccdc_archive 'CCDC 2011109'
loop_
_audit_author_name
_audit_author_address
'Peter Barnard'
;La Trobe University
Australia
;
_audit_update_record             
;
2020-06-21 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_audit_creation_date             2019-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
p.barnard@latrobe.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H32 Ag2 N8, 2(B F4)'
_chemical_formula_sum            'C22 H32 Ag2 B2 F8 N8'
_chemical_formula_weight         797.91
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.72610(10)
_cell_length_b                   9.47660(10)
_cell_length_c                   9.62530(10)
_cell_angle_alpha                82.3560(10)
_cell_angle_beta                 67.8470(10)
_cell_angle_gamma                85.3190(10)
_cell_volume                     730.216(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    23082
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.3070
_cell_measurement_theta_min      4.6740
_shelx_estimated_absorpt_T_max   0.657
_shelx_estimated_absorpt_T_min   0.500
_exptl_absorpt_coefficient_mu    11.483
_exptl_absorpt_correction_T_max  0.47857
_exptl_absorpt_correction_T_min  0.43286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            24497
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.392
_diffrn_reflns_theta_min         4.711
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2681
_reflns_number_total             2681
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.668
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2681
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+1.0437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0702
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.42010(2) 0.60425(2) 0.39515(2) 0.01638(9) Uani 1 1 d . . . . .
B1 B 0.8677(4) 0.7433(4) 0.1387(4) 0.0209(7) Uani 1 1 d . . . . .
C1 C 0.4625(4) 0.4496(3) 0.2472(3) 0.0174(6) Uani 1 1 d . . . . .
F1 F 0.8906(2) 0.63494(19) 0.0482(2) 0.0292(4) Uani 1 1 d . . . . .
N1 N 0.6012(3) 0.3715(2) 0.1763(3) 0.0152(4) Uani 1 1 d . . . . .
C2 C 0.5788(4) 0.2930(3) 0.0755(3) 0.0193(6) Uani 1 1 d . . . . .
H2 H 0.6581 0.2304 0.0134 0.023 Uiso 1 1 calc R . . . .
F2 F 0.8130(3) 0.6863(2) 0.2895(2) 0.0408(5) Uani 1 1 d . . . . .
N2 N 0.3546(3) 0.4181(2) 0.1867(3) 0.0184(5) Uani 1 1 d . . . . .
C3 C 0.4234(4) 0.3219(3) 0.0819(3) 0.0206(6) Uani 1 1 d . . . . .
H3 H 0.3710 0.2838 0.0254 0.025 Uiso 1 1 calc R . . . .
F3 F 1.0166(3) 0.8093(2) 0.1010(2) 0.0387(5) Uani 1 1 d . . . . .
N3 N 0.7387(3) 0.2305(2) 0.3215(3) 0.0152(5) Uani 1 1 d . . . . .
C4 C 0.6641(3) 0.2251(3) 0.4737(3) 0.0166(5) Uani 1 1 d . . . . .
F4 F 0.7511(3) 0.8411(2) 0.1155(3) 0.0420(5) Uani 1 1 d . . . . .
N4 N 0.6747(3) 0.0862(2) 0.5232(3) 0.0188(5) Uani 1 1 d . . . . .
C5 C 0.7959(4) 0.0965(3) 0.2768(4) 0.0216(6) Uani 1 1 d . . . . .
H5 H 0.8524 0.0734 0.1765 0.026 Uiso 1 1 calc R . . . .
C6 C 0.7548(4) 0.0059(3) 0.4045(4) 0.0244(6) Uani 1 1 d . . . . .
H6 H 0.7767 -0.0942 0.4117 0.029 Uiso 1 1 calc R . . . .
C7 C 0.7464(3) 0.3588(3) 0.2184(3) 0.0167(5) Uani 1 1 d . . . . .
H7A H 0.8482 0.3549 0.1268 0.020 Uiso 1 1 calc R . . . .
H7B H 0.7504 0.4432 0.2674 0.020 Uiso 1 1 calc R . . . .
C8 C 0.1813(4) 0.4713(3) 0.2361(4) 0.0246(6) Uani 1 1 d . . . . .
H8A H 0.1433 0.4796 0.1506 0.030 Uiso 1 1 calc R . . . .
H8B H 0.1733 0.5673 0.2689 0.030 Uiso 1 1 calc R . . . .
C9 C 0.0710(4) 0.3717(4) 0.3655(4) 0.0350(8) Uani 1 1 d . . . . .
H9A H 0.0717 0.2790 0.3306 0.053 Uiso 1 1 calc GR . . . .
H9B H -0.0423 0.4122 0.4014 0.053 Uiso 1 1 calc GR . . . .
H9C H 0.1124 0.3594 0.4481 0.053 Uiso 1 1 calc GR . . . .
C10 C 0.6210(4) 0.0294(3) 0.6834(4) 0.0266(7) Uani 1 1 d . . . . .
H10A H 0.5914 -0.0713 0.6950 0.032 Uiso 1 1 calc R . . . .
H10B H 0.5209 0.0838 0.7423 0.032 Uiso 1 1 calc R . . . .
C11 C 0.7554(5) 0.0387(4) 0.7451(4) 0.0392(9) Uani 1 1 d . . . . .
H11A H 0.8559 -0.0122 0.6847 0.059 Uiso 1 1 calc GR . . . .
H11B H 0.7181 -0.0045 0.8502 0.059 Uiso 1 1 calc GR . . . .
H11C H 0.7793 0.1389 0.7403 0.059 Uiso 1 1 calc GR . . . .


_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 Ag1 3.2458(3) 2_666 ?
Ag1 C1 2.093(3) . ?
Ag1 C4 2.097(3) 2_666 ?
B1 F1 1.388(4) . ?
B1 F2 1.391(4) . ?
B1 F3 1.388(4) . ?
B1 F4 1.382(4) . ?
C1 N1 1.358(4) . ?
C1 N2 1.349(4) . ?
N1 C2 1.375(4) . ?
N1 C7 1.460(4) . ?
C2 C3 1.341(4) . ?
N2 C3 1.381(4) . ?
N2 C8 1.471(4) . ?
N3 C4 1.356(4) . ?
N3 C5 1.388(4) . ?
N3 C7 1.453(3) . ?
C4 Ag1 2.097(3) 2_666 ?
C4 N4 1.347(4) . ?
N4 C6 1.385(4) . ?
N4 C10 1.470(4) . ?
C5 C6 1.347(5) . ?
C8 C9 1.517(5) . ?
C10 C11 1.514(5) . ?

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 Ag1 Ag1 91.49(8) . 2_666 ?
C1 Ag1 C4 167.40(11) . 2_666 ?
C4 Ag1 Ag1 99.84(8) 2_666 2_666 ?
F1 B1 F2 109.5(3) . . ?
F1 B1 F3 109.5(3) . . ?
F3 B1 F2 109.5(3) . . ?
F4 B1 F1 108.8(3) . . ?
F4 B1 F2 109.8(3) . . ?
F4 B1 F3 109.7(3) . . ?
N1 C1 Ag1 131.0(2) . . ?
N2 C1 Ag1 124.9(2) . . ?
N2 C1 N1 103.7(2) . . ?
C1 N1 C2 111.5(2) . . ?
C1 N1 C7 123.3(2) . . ?
C2 N1 C7 124.7(2) . . ?
C3 C2 N1 106.7(3) . . ?
C1 N2 C3 111.6(2) . . ?
C1 N2 C8 123.6(3) . . ?
C3 N2 C8 124.6(2) . . ?
C2 C3 N2 106.5(3) . . ?
C4 N3 C5 111.4(2) . . ?
C4 N3 C7 124.0(2) . . ?
C5 N3 C7 124.4(2) . . ?
N3 C4 Ag1 128.0(2) . 2_666 ?
N4 C4 Ag1 127.3(2) . 2_666 ?
N4 C4 N3 104.3(2) . . ?
C4 N4 C6 111.4(2) . . ?
C4 N4 C10 124.2(3) . . ?
C6 N4 C10 124.3(2) . . ?
C6 C5 N3 106.0(3) . . ?
C5 C6 N4 106.9(3) . . ?
N3 C7 N1 109.8(2) . . ?
N2 C8 C9 110.8(3) . . ?
N4 C10 C11 111.5(3) . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop in perfluoroether oil'
_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_11b
_database_code_depnum_ccdc_archive 'CCDC 2011111'
loop_
_audit_author_name
_audit_author_address
'Peter J. Barnard'
;La Trobe University
Australia
;
_audit_update_record             
;
2020-08-17 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_audit_creation_date             2020-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
p.barnard@latrobe.edu.au
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H29 Au N8, 2(Br)'
_chemical_formula_sum            'C20 H29 Au Br2 N8'
_chemical_formula_weight         738.30
_chemical_melting_point          ?
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'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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'

_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.
;
_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.7465(2)
_cell_length_b                   11.4653(2)
_cell_length_c                   12.0732(2)
_cell_angle_alpha                65.809(2)
_cell_angle_beta                 85.874(2)
_cell_angle_gamma                80.854(2)
_cell_volume                     1339.64(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21104
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.0660
_cell_measurement_theta_min      4.0000
_shelx_estimated_absorpt_T_max   0.679
_shelx_estimated_absorpt_T_min   0.401
_exptl_absorpt_coefficient_mu    13.989
_exptl_absorpt_correction_T_max  0.97809
_exptl_absorpt_correction_T_min  0.97809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            28172
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.225
_diffrn_reflns_theta_min         4.014
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5073
_reflns_number_total             5174
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.661
_refine_diff_density_min         -1.783
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         5174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0508P)²+6.3461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0932
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C00G(H00A,H00B), C00J(H00C,H00D), C17(H17A,H17B),
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 N8(H8), C5(H5), C6(H6), C12(H12), C4(H4), C13(H13), C2(H2), C3(H3), C14(H14),
 C16(H16), C15(H15)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Au01 Au 0.37382(2) 0.61686(2) 0.42533(2) 0.03244(9) Uani 1 1 d . . . . .
Br2 Br 0.34519(6) 0.11558(7) 0.68637(6) 0.05055(16) Uani 1 1 d . . . . .
Br1 Br 0.74636(8) 0.73926(7) 0.96343(7) 0.0611(2) Uani 1 1 d . . . . .
N5 N 0.4194(4) 0.6785(4) 0.1549(4) 0.0354(9) Uani 1 1 d . . . . .
N3 N 0.1589(4) 0.9504(4) 0.4315(4) 0.0351(9) Uani 1 1 d . . . . .
N6 N 0.3748(4) 0.4865(4) 0.2523(4) 0.0369(10) Uani 1 1 d . . . . .
N7 N 0.2102(5) 0.8814(4) 0.0778(4) 0.0378(10) Uani 1 1 d . . . . .
N1 N 0.3430(4) 0.7416(4) 0.6092(4) 0.0366(10) Uani 1 1 d . . . . .
N2 N 0.2996(5) 0.5476(5) 0.6875(4) 0.0411(10) Uani 1 1 d . . . . .
N4 N 0.0279(5) 0.9854(5) 0.2858(4) 0.0463(12) Uani 1 1 d . . . . .
N8 N 0.0865(5) 0.9090(6) -0.0672(5) 0.0525(13) Uani 1 1 d . . . . .
H8 H 0.0510 0.9400 -0.1390 0.063 Uiso 1 1 calc R . . . .
C11 C 0.3944(5) 0.5921(5) 0.2676(5) 0.0341(11) Uani 1 1 d . . . . .
C1 C 0.3379(5) 0.6381(5) 0.5836(5) 0.0344(11) Uani 1 1 d . . . . .
C7 C 0.3729(5) 0.8670(5) 0.5223(5) 0.0384(11) Uani 1 1 d . . . . .
H7A H 0.4048 0.8597 0.4460 0.046 Uiso 1 1 calc R . . . .
H7B H 0.4404 0.8925 0.5557 0.046 Uiso 1 1 calc R . . . .
C8 C 0.2583(6) 0.9707(5) 0.4946(5) 0.0411(12) Uani 1 1 d . . . . .
H8A H 0.2237 0.9737 0.5718 0.049 Uiso 1 1 calc R . . . .
H8B H 0.2852 1.0556 0.4443 0.049 Uiso 1 1 calc R . . . .
C00G C 0.4369(5) 0.8120(5) 0.1252(5) 0.0398(12) Uani 1 1 d . . . . .
H00A H 0.4664 0.8514 0.0401 0.048 Uiso 1 1 calc R . . . .
H00B H 0.5026 0.8127 0.1783 0.048 Uiso 1 1 calc R . . . .
C5 C 0.0794(5) 0.8591(6) 0.4784(5) 0.0406(12) Uani 1 1 d . . . . .
H5 H 0.0795 0.7937 0.5585 0.049 Uiso 1 1 calc R . . . .
C6 C -0.0003(5) 0.8812(6) 0.3862(6) 0.0442(13) Uani 1 1 d . . . . .
H6 H -0.0652 0.8318 0.3914 0.053 Uiso 1 1 calc R . . . .
C00J C 0.3158(6) 0.8919(5) 0.1413(5) 0.0401(12) Uani 1 1 d . . . . .
H00C H 0.2951 0.8626 0.2289 0.048 Uiso 1 1 calc R . . . .
H00D H 0.3286 0.9836 0.1102 0.048 Uiso 1 1 calc R . . . .
C17 C 0.3379(6) 0.3691(5) 0.3496(6) 0.0441(13) Uani 1 1 d . . . . .
H17A H 0.3681 0.3609 0.4283 0.053 Uiso 1 1 calc R . . . .
H17B H 0.3784 0.2927 0.3352 0.053 Uiso 1 1 calc R . . . .
C12 C 0.4137(6) 0.6275(6) 0.0704(5) 0.0425(12) Uani 1 1 d . . . . .
H12 H 0.4267 0.6696 -0.0147 0.051 Uiso 1 1 calc R . . . .
C4 C 0.1239(6) 1.0248(6) 0.3159(5) 0.0424(12) Uani 1 1 d . . . . .
H4 H 0.1633 1.0964 0.2630 0.051 Uiso 1 1 calc R . . . .
C13 C 0.3863(6) 0.5066(6) 0.1312(6) 0.0435(13) Uani 1 1 d . . . . .
H13 H 0.3768 0.4468 0.0976 0.052 Uiso 1 1 calc R . . . .
C2 C 0.3072(7) 0.7157(7) 0.7289(5) 0.0514(15) Uani 1 1 d . . . . .
H2 H 0.3030 0.7723 0.7690 0.062 Uiso 1 1 calc R . . . .
C3 C 0.2796(7) 0.5932(7) 0.7767(6) 0.0532(16) Uani 1 1 d . . . . .
H3 H 0.2516 0.5474 0.8573 0.064 Uiso 1 1 calc R . . . .
C14 C 0.1836(6) 0.9504(6) -0.0401(5) 0.0476(14) Uani 1 1 d . . . . .
H14 H 0.2271 1.0176 -0.0949 0.057 Uiso 1 1 calc R . . . .
C9 C 0.2728(6) 0.4213(6) 0.7004(6) 0.0461(13) Uani 1 1 d . . . . .
H9A H 0.2953 0.3566 0.7833 0.055 Uiso 1 1 calc R . . . .
H9B H 0.3255 0.3943 0.6420 0.055 Uiso 1 1 calc R . . . .
C16 C 0.0503(7) 0.8103(7) 0.0345(7) 0.0541(16) Uani 1 1 d . . . . .
H16 H -0.0164 0.7629 0.0400 0.065 Uiso 1 1 calc R . . . .
C15 C 0.1273(6) 0.7925(6) 0.1259(6) 0.0473(14) Uani 1 1 d . . . . .
H15 H 0.1247 0.7306 0.2074 0.057 Uiso 1 1 calc R . . . .
C18 C 0.1974(7) 0.3718(7) 0.3557(8) 0.065(2) Uani 1 1 d . . . . .
H18A H 0.1666 0.3843 0.2766 0.098 Uiso 1 1 calc GR . . . .
H18B H 0.1575 0.4430 0.3769 0.098 Uiso 1 1 calc GR . . . .
H18C H 0.1763 0.2898 0.4176 0.098 Uiso 1 1 calc GR . . . .
C10 C 0.1352(7) 0.4247(8) 0.6780(8) 0.0651(19) Uani 1 1 d . . . . .
H10A H 0.1135 0.4860 0.5948 0.098 Uiso 1 1 calc GR . . . .
H10B H 0.0827 0.4519 0.7354 0.098 Uiso 1 1 calc GR . . . .
H10C H 0.1202 0.3384 0.6893 0.098 Uiso 1 1 calc GR . . . .


_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
Au01 C11 2.029(5) . ?
Au01 C1 2.026(5) . ?
N5 C11 1.353(7) . ?
N5 C00G 1.462(7) . ?
N5 C12 1.377(7) . ?
N3 C8 1.455(7) . ?
N3 C5 1.370(7) . ?
N3 C4 1.347(7) . ?
N6 C11 1.347(7) . ?
N6 C17 1.468(7) . ?
N6 C13 1.383(8) . ?
N7 C00J 1.462(7) . ?
N7 C14 1.340(7) . ?
N7 C15 1.378(8) . ?
N1 C1 1.353(7) . ?
N1 C7 1.461(7) . ?
N1 C2 1.389(8) . ?
N2 C1 1.347(7) . ?
N2 C3 1.368(8) . ?
N2 C9 1.465(8) . ?
N4 C6 1.365(8) . ?
N4 C4 1.319(8) . ?
N8 C14 1.325(9) . ?
N8 C16 1.368(9) . ?
C7 C8 1.520(8) . ?
C00G C00J 1.516(8) . ?
C5 C6 1.368(8) . ?
C17 C18 1.502(9) . ?
C12 C13 1.346(9) . ?
C2 C3 1.356(10) . ?
C9 C10 1.514(9) . ?
C16 C15 1.356(9) . ?

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 Au01 C11 175.0(2) . . ?
C11 N5 C00G 124.7(5) . . ?
C11 N5 C12 110.6(5) . . ?
C12 N5 C00G 124.4(5) . . ?
C5 N3 C8 127.4(5) . . ?
C4 N3 C8 125.2(5) . . ?
C4 N3 C5 107.3(5) . . ?
C11 N6 C17 124.6(5) . . ?
C11 N6 C13 110.8(5) . . ?
C13 N6 C17 124.4(5) . . ?
C14 N7 C00J 125.5(5) . . ?
C14 N7 C15 108.4(5) . . ?
C15 N7 C00J 125.9(5) . . ?
C1 N1 C7 125.5(5) . . ?
C1 N1 C2 110.6(5) . . ?
C2 N1 C7 123.7(5) . . ?
C1 N2 C3 111.0(5) . . ?
C1 N2 C9 124.5(5) . . ?
C3 N2 C9 124.4(5) . . ?
C4 N4 C6 106.1(5) . . ?
C14 N8 C16 108.9(5) . . ?
N5 C11 Au01 128.7(4) . . ?
N6 C11 Au01 126.1(4) . . ?
N6 C11 N5 105.0(5) . . ?
N1 C1 Au01 129.6(4) . . ?
N2 C1 Au01 125.2(4) . . ?
N2 C1 N1 105.2(5) . . ?
N1 C7 C8 111.7(5) . . ?
N3 C8 C7 113.7(4) . . ?
N5 C00G C00J 111.8(5) . . ?
C6 C5 N3 105.9(5) . . ?
N4 C6 C5 109.5(5) . . ?
N7 C00J C00G 112.2(4) . . ?
N6 C17 C18 111.5(5) . . ?
C13 C12 N5 107.0(5) . . ?
N4 C4 N3 111.2(5) . . ?
C12 C13 N6 106.6(5) . . ?
C3 C2 N1 105.9(6) . . ?
C2 C3 N2 107.4(6) . . ?
N8 C14 N7 108.5(6) . . ?
N2 C9 C10 111.7(5) . . ?
C15 C16 N8 107.4(6) . . ?
C16 C15 N7 106.7(6) . . ?

_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 0.000 0.500 0.000 78.1 10.9 ?
2 0.458 0.138 0.235 18.4 9.9 ?
3 0.542 0.862 0.765 18.4 10.1 ?


_olex2_submission_special_instructions 'No special instructions were received'
