# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_hrd57_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2126166'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2021-12-27 downloaded from the CCDC.
;
_audit_creation_date             2021-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 B Cu F9 N3'
_chemical_formula_sum            'C30 H26 B Cu F9 N3'
_chemical_formula_weight         673.89
_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 0.0033 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'
Cu Cu 0.3201 1.2651 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6525(6)
_cell_length_b                   10.4312(6)
_cell_length_c                   24.2415(12)
_cell_angle_alpha                90
_cell_angle_beta                 98.454(3)
_cell_angle_gamma                90
_cell_volume                     2914.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    190.00
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.865
_shelx_estimated_absorpt_T_min   0.800
_exptl_absorpt_coefficient_mu    0.833
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0772 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.9001.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            39559
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.168
_diffrn_reflns_theta_min         2.634
_diffrn_ambient_temperature      190.00
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Photon II 7 CPAD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest Photon II 7'
_diffrn_measurement_method       '0.3° ω and φ scans'
_diffrn_radiation_collimation    '0.6 mm double-pinhole'
_diffrn_radiation_detector       'Photon II 7 CPAD'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'KFF MO-2KC-90'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6209
_reflns_number_total             7851
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         7851
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.087
_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)+(0.0383P)²+5.6145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1345
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 F9-F8 \\sim F9-F7 \\sim F8-F7 \\sim F8A-F7A \\sim F8A-F9A \\sim F7A-F9A
 with sigma of 0.008
 C18-F9 \\sim C18-F8 \\sim C18-F7 \\sim C18-F8A \\sim C18-F7A \\sim C18-F9A
 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
F7 \\sim F8 \\sim F9 \\sim F7A \\sim F8A \\sim F9A: within 1.7A with sigma of
0.002 and sigma for terminal atoms of 0.002 within 1.7A
3. Others
 Sof(F7A)=Sof(F8A)=Sof(F9A)=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C29(H29A,H29B), C30(H30A,H30B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C20(H20), C21(H21), C23(H23), C24(H24)
4.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_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
Cu Cu 0.71854(3) 0.74789(4) 0.57856(2) 0.03049(10) Uani 1 1 d . . . . .
F1 F 0.83125(18) 0.5957(2) 0.49736(7) 0.0491(5) Uani 1 1 d . . . . .
F2 F 0.73322(19) 0.4383(2) 0.52332(9) 0.0577(6) Uani 1 1 d . . . . .
F3 F 0.9065(2) 0.4081(2) 0.50630(8) 0.0580(6) Uani 1 1 d . . . . .
F4 F 0.8211(2) 0.8805(2) 0.49015(8) 0.0622(6) Uani 1 1 d . . . . .
F5 F 0.7135(2) 1.0409(3) 0.50465(10) 0.0711(7) Uani 1 1 d . . . . .
F6 F 0.8863(2) 1.0722(2) 0.48707(9) 0.0688(7) Uani 1 1 d . . . . .
N1 N 0.83513(18) 0.6155(2) 0.61342(9) 0.0239(4) Uani 1 1 d . . . . .
N2 N 0.82610(19) 0.8962(2) 0.60546(9) 0.0263(5) Uani 1 1 d . . . . .
N3 N 0.96640(19) 0.7818(2) 0.78243(9) 0.0238(4) Uani 1 1 d . . . . .
C1 C 0.8851(2) 0.5180(3) 0.58926(11) 0.0286(6) Uani 1 1 d . . . . .
C2 C 0.9709(3) 0.4418(3) 0.61653(13) 0.0344(6) Uani 1 1 d . . . . .
H2 H 1.006551 0.377010 0.597328 0.041 Uiso 1 1 calc R U . . .
C3 C 1.0039(3) 0.4623(3) 0.67298(13) 0.0345(6) Uani 1 1 d . . . . .
H3 H 1.060598 0.409081 0.693893 0.041 Uiso 1 1 calc R U . . .
C4 C 0.9535(2) 0.5607(2) 0.69830(11) 0.0266(5) Uani 1 1 d . . . . .
H4 H 0.975757 0.574893 0.737107 0.032 Uiso 1 1 calc R U . . .
C5 C 0.8699(2) 0.6408(2) 0.66840(10) 0.0205(5) Uani 1 1 d . . . . .
C6 C 0.8394(3) 0.4906(3) 0.52879(13) 0.0399(7) Uani 1 1 d . . . . .
C7 C 0.8668(3) 0.9907(3) 0.57581(12) 0.0325(6) Uani 1 1 d . . . . .
C8 C 0.9426(3) 1.0832(3) 0.59889(14) 0.0393(7) Uani 1 1 d . . . . .
H8 H 0.969833 1.147684 0.576361 0.047 Uiso 1 1 calc R U . . .
C9 C 0.9785(3) 1.0801(3) 0.65595(14) 0.0372(7) Uani 1 1 d . . . . .
H9 H 1.029566 1.143715 0.673565 0.045 Uiso 1 1 calc R U . . .
C10 C 0.9387(2) 0.9831(2) 0.68665(11) 0.0262(5) Uani 1 1 d . . . . .
H10 H 0.963592 0.979548 0.725737 0.031 Uiso 1 1 calc R U . . .
C11 C 0.8626(2) 0.8897(2) 0.66151(10) 0.0218(5) Uani 1 1 d . . . . .
C12 C 0.8220(3) 0.9950(4) 0.51436(14) 0.0485(9) Uani 1 1 d . . . . .
C13 C 0.9978(2) 0.7846(3) 0.83771(11) 0.0270(5) Uani 1 1 d . . . . .
C14 C 0.9225(3) 0.7815(3) 0.87648(11) 0.0355(7) Uani 1 1 d . . . . .
H14 H 0.949703 0.783680 0.915381 0.043 Uiso 1 1 calc R U . . .
C15 C 0.8056(3) 0.7749(3) 0.85608(12) 0.0377(7) Uani 1 1 d . . . . .
H15 H 0.749839 0.772342 0.880978 0.045 Uiso 1 1 calc R U . . .
C16 C 0.7705(2) 0.7721(3) 0.79902(11) 0.0289(6) Uani 1 1 d . . . . .
H16 H 0.690097 0.767795 0.784855 0.035 Uiso 1 1 calc R U . . .
C17 C 0.8521(2) 0.7754(2) 0.76175(10) 0.0213(5) Uani 1 1 d . . . . .
C18 C 1.1272(3) 0.7884(3) 0.85618(11) 0.0346(6) Uani 1 1 d D . . . .
C19 C 0.6727(2) 0.7656(2) 0.68012(10) 0.0204(5) Uani 1 1 d . . . . .
C20 C 0.6102(2) 0.6510(3) 0.68052(11) 0.0246(5) Uani 1 1 d . . . . .
H20 H 0.651113 0.571937 0.683953 0.030 Uiso 1 1 calc R U . . .
C21 C 0.4897(2) 0.6498(3) 0.67602(11) 0.0255(5) Uani 1 1 d . . . . .
H21 H 0.450494 0.570107 0.676474 0.031 Uiso 1 1 calc R U . . .
C22 C 0.4250(2) 0.7634(3) 0.67084(10) 0.0245(5) Uani 1 1 d . . . . .
C23 C 0.4865(2) 0.8771(3) 0.67038(11) 0.0272(5) Uani 1 1 d . . . . .
H23 H 0.445769 0.956191 0.666872 0.033 Uiso 1 1 calc R U . . .
C24 C 0.6070(2) 0.8772(3) 0.67497(11) 0.0256(5) Uani 1 1 d . . . . .
H24 H 0.645981 0.957115 0.674562 0.031 Uiso 1 1 calc R U . . .
C25 C 0.2925(2) 0.7567(3) 0.66660(12) 0.0317(6) Uani 1 1 d . . . . .
C26 C 0.2611(3) 0.6857(4) 0.71787(14) 0.0458(8) Uani 1 1 d . . . . .
H26A H 0.290269 0.597615 0.718133 0.069 Uiso 1 1 calc R U . . .
H26B H 0.176553 0.684454 0.716309 0.069 Uiso 1 1 calc R U . . .
H26C H 0.296303 0.729918 0.751859 0.069 Uiso 1 1 calc R U . . .
C27 C 0.2422(3) 0.6837(3) 0.61373(14) 0.0410(7) Uani 1 1 d . . . . .
H27A H 0.262546 0.728453 0.580961 0.061 Uiso 1 1 calc R U . . .
H27B H 0.157591 0.679268 0.611226 0.061 Uiso 1 1 calc R U . . .
H27C H 0.274285 0.596736 0.615176 0.061 Uiso 1 1 calc R U . . .
C28 C 0.2379(3) 0.8894(4) 0.6642(2) 0.0598(11) Uani 1 1 d . . . . .
H28A H 0.267045 0.936561 0.698343 0.090 Uiso 1 1 calc R U . . .
H28B H 0.153379 0.881168 0.660828 0.090 Uiso 1 1 calc R U . . .
H28C H 0.258084 0.935926 0.631832 0.090 Uiso 1 1 calc R U . . .
C29 C 0.5704(3) 0.6715(5) 0.53525(13) 0.0512(10) Uani 1 1 d . . . . .
H29A H 0.578817 0.624005 0.500715 0.061 Uiso 1 1 calc R U . . .
H29B H 0.515790 0.630794 0.557612 0.061 Uiso 1 1 calc R U . . .
C30 C 0.5665(3) 0.8002(5) 0.53143(16) 0.0580(11) Uani 1 1 d . . . . .
H30A H 0.509110 0.844042 0.551198 0.070 Uiso 1 1 calc R U . . .
H30B H 0.572101 0.837257 0.494333 0.070 Uiso 1 1 calc R U . . .
B B 0.8143(2) 0.7678(3) 0.69411(11) 0.0204(5) Uani 1 1 d . . . . .
F7 F 1.1584(5) 0.8211(7) 0.90894(13) 0.0764(15) Uani 0.801(15) 1 d D U P A 1
F8 F 1.1782(3) 0.6754(3) 0.8477(3) 0.0609(15) Uani 0.801(15) 1 d D U P A 1
F9 F 1.1811(4) 0.8717(5) 0.82628(17) 0.0390(8) Uani 0.801(15) 1 d D U P A 1
F7A F 1.1337(16) 0.8641(18) 0.9015(6) 0.0757(18) Uani 0.199(15) 1 d D U P A 2
F8A F 1.1635(15) 0.6751(9) 0.8739(9) 0.0624(19) Uani 0.199(15) 1 d D U P A 2
F9A F 1.1960(15) 0.8376(16) 0.8239(7) 0.0389(13) Uani 0.199(15) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N1 2.032(2) . ?
Cu N2 2.037(2) . ?
Cu C29 2.046(3) . ?
Cu C30 2.036(3) . ?
F1 C6 1.331(4) . ?
F2 C6 1.341(4) . ?
F3 C6 1.332(4) . ?
F4 C12 1.331(4) . ?
F5 C12 1.340(4) . ?
F6 C12 1.339(4) . ?
N1 C1 1.349(3) . ?
N1 C5 1.360(3) . ?
N2 C7 1.346(4) . ?
N2 C11 1.365(3) . ?
N3 C13 1.336(3) . ?
N3 C17 1.354(3) . ?
C1 C2 1.369(4) . ?
C1 C6 1.511(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.383(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.401(3) . ?
C5 B 1.638(4) . ?
C7 C8 1.371(4) . ?
C7 C12 1.505(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(4) . ?
C11 B 1.640(4) . ?
C13 C14 1.377(4) . ?
C13 C18 1.509(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.405(3) . ?
C17 B 1.636(4) . ?
C18 F7 1.322(4) . ?
C18 F8 1.349(4) . ?
C18 F9 1.344(4) . ?
C18 F7A 1.346(7) . ?
C18 F8A 1.307(6) . ?
C18 F9A 1.305(7) . ?
C19 C20 1.400(3) . ?
C19 C24 1.389(3) . ?
C19 B 1.635(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.400(4) . ?
C22 C23 1.386(4) . ?
C22 C25 1.534(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.536(5) . ?
C25 C27 1.531(4) . ?
C25 C28 1.521(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.346(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

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
N1 Cu N2 92.33(9) . . ?
N1 Cu C29 114.27(15) . . ?
N1 Cu C30 152.72(15) . . ?
N2 Cu C29 153.28(14) . . ?
C30 Cu N2 114.82(15) . . ?
C30 Cu C29 38.49(17) . . ?
C1 N1 Cu 129.59(18) . . ?
C1 N1 C5 119.1(2) . . ?
C5 N1 Cu 111.15(17) . . ?
C7 N2 Cu 129.31(19) . . ?
C7 N2 C11 119.0(2) . . ?
C11 N2 Cu 111.60(17) . . ?
C13 N3 C17 118.8(2) . . ?
N1 C1 C2 124.0(3) . . ?
N1 C1 C6 116.8(3) . . ?
C2 C1 C6 119.1(3) . . ?
C1 C2 H2 121.1 . . ?
C1 C2 C3 117.7(3) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.9(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.2 . . ?
C3 C4 C5 121.7(3) . . ?
C5 C4 H4 119.2 . . ?
N1 C5 C4 118.4(2) . . ?
N1 C5 B 116.8(2) . . ?
C4 C5 B 124.7(2) . . ?
F1 C6 F2 106.9(3) . . ?
F1 C6 F3 107.2(3) . . ?
F1 C6 C1 112.7(3) . . ?
F2 C6 C1 111.2(3) . . ?
F3 C6 F2 106.5(3) . . ?
F3 C6 C1 112.0(3) . . ?
N2 C7 C8 123.6(3) . . ?
N2 C7 C12 116.9(3) . . ?
C8 C7 C12 119.4(3) . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.2(3) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.3(3) . . ?
C11 C10 H10 119.3 . . ?
N2 C11 C10 119.0(2) . . ?
N2 C11 B 116.1(2) . . ?
C10 C11 B 124.9(2) . . ?
F4 C12 F5 107.3(3) . . ?
F4 C12 F6 106.9(3) . . ?
F4 C12 C7 112.9(3) . . ?
F5 C12 C7 111.5(3) . . ?
F6 C12 F5 106.3(3) . . ?
F6 C12 C7 111.7(3) . . ?
N3 C13 C14 125.1(3) . . ?
N3 C13 C18 114.4(2) . . ?
C14 C13 C18 120.5(2) . . ?
C13 C14 H14 121.6 . . ?
C13 C14 C15 116.8(3) . . ?
C15 C14 H14 121.6 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.3(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.9(3) . . ?
C17 C16 H16 119.6 . . ?
N3 C17 C16 119.0(2) . . ?
N3 C17 B 118.6(2) . . ?
C16 C17 B 122.4(2) . . ?
F7 C18 C13 114.5(3) . . ?
F7 C18 F8 107.9(3) . . ?
F7 C18 F9 105.7(3) . . ?
F8 C18 C13 112.0(3) . . ?
F9 C18 C13 112.5(3) . . ?
F9 C18 F8 103.4(3) . . ?
F7A C18 C13 101.0(8) . . ?
F8A C18 C13 109.6(8) . . ?
F8A C18 F7A 106.6(6) . . ?
F9A C18 C13 120.5(9) . . ?
F9A C18 F7A 107.1(6) . . ?
F9A C18 F8A 110.8(6) . . ?
C20 C19 B 121.4(2) . . ?
C24 C19 C20 115.9(2) . . ?
C24 C19 B 122.2(2) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.7(2) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C22 121.6(2) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C25 119.4(2) . . ?
C23 C22 C21 116.9(2) . . ?
C23 C22 C25 123.7(2) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.1(2) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 122.8(2) . . ?
C19 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C22 C25 C26 109.0(2) . . ?
C27 C25 C22 109.7(2) . . ?
C27 C25 C26 109.3(3) . . ?
C28 C25 C22 111.9(2) . . ?
C28 C25 C26 108.7(3) . . ?
C28 C25 C27 108.3(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Cu C29 H29A 116.6 . . ?
Cu C29 H29B 116.6 . . ?
H29A C29 H29B 113.6 . . ?
C30 C29 Cu 70.4(2) . . ?
C30 C29 H29A 116.6 . . ?
C30 C29 H29B 116.6 . . ?
Cu C30 H30A 116.5 . . ?
Cu C30 H30B 116.5 . . ?
C29 C30 Cu 71.1(2) . . ?
C29 C30 H30A 116.5 . . ?
C29 C30 H30B 116.5 . . ?
H30A C30 H30B 113.5 . . ?
C5 B C11 105.13(19) . . ?
C17 B C5 110.95(19) . . ?
C17 B C11 112.6(2) . . ?
C19 B C5 110.7(2) . . ?
C19 B C11 108.54(19) . . ?
C19 B C17 108.86(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu N1 C1 C2 173.8(2) . . . . ?
Cu N1 C1 C6 -8.1(4) . . . . ?
Cu N1 C5 C4 -177.93(19) . . . . ?
Cu N1 C5 B -0.5(3) . . . . ?
Cu N2 C7 C8 -177.6(2) . . . . ?
Cu N2 C7 C12 4.5(4) . . . . ?
Cu N2 C11 C10 178.85(18) . . . . ?
Cu N2 C11 B 0.3(3) . . . . ?
N1 C1 C2 C3 3.4(5) . . . . ?
N1 C1 C6 F1 48.5(4) . . . . ?
N1 C1 C6 F2 -71.5(4) . . . . ?
N1 C1 C6 F3 169.4(3) . . . . ?
N1 C5 B C11 -64.9(3) . . . . ?
N1 C5 B C17 173.1(2) . . . . ?
N1 C5 B C19 52.2(3) . . . . ?
N2 C7 C8 C9 -0.6(5) . . . . ?
N2 C7 C12 F4 -45.3(4) . . . . ?
N2 C7 C12 F5 75.5(4) . . . . ?
N2 C7 C12 F6 -165.8(3) . . . . ?
N2 C11 B C5 64.7(3) . . . . ?
N2 C11 B C17 -174.4(2) . . . . ?
N2 C11 B C19 -53.8(3) . . . . ?
N3 C13 C14 C15 0.0(5) . . . . ?
N3 C13 C18 F7 164.9(4) . . . . ?
N3 C13 C18 F8 -71.8(5) . . . . ?
N3 C13 C18 F9 44.2(4) . . . . ?
N3 C13 C18 F7A 144.3(10) . . . . ?
N3 C13 C18 F8A -103.5(11) . . . . ?
N3 C13 C18 F9A 26.8(10) . . . . ?
N3 C17 B C5 59.7(3) . . . . ?
N3 C17 B C11 -57.8(3) . . . . ?
N3 C17 B C19 -178.2(2) . . . . ?
C1 N1 C5 C4 -2.5(4) . . . . ?
C1 N1 C5 B 174.9(2) . . . . ?
C1 C2 C3 C4 -2.9(4) . . . . ?
C2 C1 C6 F1 -133.3(3) . . . . ?
C2 C1 C6 F2 106.7(3) . . . . ?
C2 C1 C6 F3 -12.4(4) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 N1 3.0(4) . . . . ?
C3 C4 C5 B -174.2(3) . . . . ?
C4 C5 B C11 112.3(3) . . . . ?
C4 C5 B C17 -9.6(3) . . . . ?
C4 C5 B C19 -130.6(2) . . . . ?
C5 N1 C1 C2 -0.7(4) . . . . ?
C5 N1 C1 C6 177.4(2) . . . . ?
C6 C1 C2 C3 -174.6(3) . . . . ?
C7 N2 C11 C10 1.6(4) . . . . ?
C7 N2 C11 B -177.0(2) . . . . ?
C7 C8 C9 C10 1.4(5) . . . . ?
C8 C7 C12 F4 136.7(3) . . . . ?
C8 C7 C12 F5 -102.5(4) . . . . ?
C8 C7 C12 F6 16.3(5) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C9 C10 C11 N2 -0.8(4) . . . . ?
C9 C10 C11 B 177.6(3) . . . . ?
C10 C11 B C5 -113.8(3) . . . . ?
C10 C11 B C17 7.1(3) . . . . ?
C10 C11 B C19 127.7(2) . . . . ?
C11 N2 C7 C8 -0.9(4) . . . . ?
C11 N2 C7 C12 -178.8(3) . . . . ?
C12 C7 C8 C9 177.2(3) . . . . ?
C13 N3 C17 C16 0.1(4) . . . . ?
C13 N3 C17 B -178.2(2) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C13 C18 F7 -16.5(5) . . . . ?
C14 C13 C18 F8 106.8(5) . . . . ?
C14 C13 C18 F9 -137.2(4) . . . . ?
C14 C13 C18 F7A -37.1(10) . . . . ?
C14 C13 C18 F8A 75.1(11) . . . . ?
C14 C13 C18 F9A -154.6(10) . . . . ?
C14 C15 C16 C17 0.2(5) . . . . ?
C15 C16 C17 N3 -0.2(4) . . . . ?
C15 C16 C17 B 178.1(3) . . . . ?
C16 C17 B C5 -118.5(3) . . . . ?
C16 C17 B C11 124.0(3) . . . . ?
C16 C17 B C19 3.6(3) . . . . ?
C17 N3 C13 C14 0.0(4) . . . . ?
C17 N3 C13 C18 178.6(2) . . . . ?
C18 C13 C14 C15 -178.5(3) . . . . ?
C19 C20 C21 C22 0.0(4) . . . . ?
C20 C19 C24 C23 -0.1(4) . . . . ?
C20 C19 B C5 37.2(3) . . . . ?
C20 C19 B C11 152.1(2) . . . . ?
C20 C19 B C17 -85.0(3) . . . . ?
C20 C21 C22 C23 0.0(4) . . . . ?
C20 C21 C22 C25 -179.4(2) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C21 C22 C25 C26 56.8(3) . . . . ?
C21 C22 C25 C27 -62.7(3) . . . . ?
C21 C22 C25 C28 177.1(3) . . . . ?
C22 C23 C24 C19 0.1(4) . . . . ?
C23 C22 C25 C26 -122.5(3) . . . . ?
C23 C22 C25 C27 117.9(3) . . . . ?
C23 C22 C25 C28 -2.3(4) . . . . ?
C24 C19 C20 C21 0.0(4) . . . . ?
C24 C19 B C5 -152.0(2) . . . . ?
C24 C19 B C11 -37.1(3) . . . . ?
C24 C19 B C17 85.8(3) . . . . ?
C25 C22 C23 C24 179.3(3) . . . . ?
B C19 C20 C21 171.3(2) . . . . ?
B C19 C24 C23 -171.3(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_hrd53_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2126167'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2021-12-27 downloaded from the CCDC.
;
_audit_creation_date             2021-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 Ag B F9 N3'
_chemical_formula_sum            'C30 H26 Ag B F9 N3'
_chemical_formula_weight         718.22
_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 0.0033 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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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                   10.2339(4)
_cell_length_b                   12.0369(4)
_cell_length_c                   12.9756(4)
_cell_angle_alpha                72.0740(10)
_cell_angle_beta                 89.2980(10)
_cell_angle_gamma                73.7390(10)
_cell_volume                     1455.17(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      38.32
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.873
_shelx_estimated_absorpt_T_min   0.830
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  0.5688
_exptl_absorpt_correction_T_min  0.5203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27189
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.141
_diffrn_reflns_theta_min         2.551
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Photon II 7 CPAD'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest Photon II 7'
_diffrn_measurement_method       '0.3° ω and φ scans'
_diffrn_radiation_collimation    '0.6 mm double-pinhole'
_diffrn_radiation_detector       'Photon II 7 CPAD'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'KFF MO-2KC-90'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9796
_reflns_number_total             10786
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.278
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         10786
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.070
_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)+(0.0076P)²+4.0286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0859
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C28A-C25 \\sim C26-C25 \\sim C26A-C25 \\sim C27-C25 \\sim C27A-C25 \\sim
C28-C25
 with sigma of 0.008
 F8-C18 \\sim F9-C18 \\sim F9A-C18A \\sim F7-C18 \\sim F7A-C18A \\sim F8A-C18A
 with sigma of 0.009
 C18-C13 \\sim C18A-C13
 with sigma of 0.008
2. Rigid bond restraints
 F7, F8, F9, F7A, F8A, F9A
 with sigma for 1-2 distances of 0.009 and sigma for 1-3 distances of 0.009
3. Uiso/Uaniso restraints and constraints
F7 \\sim F8 \\sim F9 \\sim F7A \\sim F8A \\sim F9A: within 1.7A with sigma of
0.004 and sigma for terminal atoms of 0.004 within 1.7A
4. Others
 Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=
 Sof(H27F)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(1)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(1)
 Sof(F7A)=Sof(F8A)=Sof(F9A)=Sof(C18A)=1-FVAR(2)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(C18)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C20(H20), C21(H21), C23(H23), C24(H24)
5.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C26A(H26D,H26E,
 H26F), C27A(H27D,H27E,H27F), C28A(H28D,H28E,H28F)
;
_atom_sites_solution_hydrogens   mixed
_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
Ag Ag 0.70646(2) 0.65995(2) 0.74594(2) 0.01781(4) Uani 1 1 d . . . . .
F1 F 0.49378(17) 0.87912(15) 0.78045(13) 0.0350(3) Uani 1 1 d . . . . .
F2 F 0.28209(17) 0.96145(15) 0.72113(16) 0.0429(4) Uani 1 1 d . . . . .
F3 F 0.36358(17) 0.76569(14) 0.78176(14) 0.0372(4) Uani 1 1 d . . . . .
F4 F 1.03876(18) 0.86062(18) 0.77361(15) 0.0423(4) Uani 1 1 d . . . . .
F5 F 0.84265(14) 0.82873(13) 0.80126(12) 0.0264(3) Uani 1 1 d . . . . .
F6 F 1.02488(17) 0.67716(15) 0.83537(12) 0.0359(4) Uani 1 1 d . . . . .
N1 N 0.54232(17) 0.77970(15) 0.60729(15) 0.0181(3) Uani 1 1 d . . . . .
N2 N 0.86017(16) 0.73212(15) 0.63064(13) 0.0149(3) Uani 1 1 d . . . . .
N3 N 0.73094(19) 0.71946(17) 0.30275(14) 0.0212(3) Uani 1 1 d . . . . .
C1 C 0.4273(2) 0.86623(18) 0.6112(2) 0.0219(4) Uani 1 1 d . . . . .
C2 C 0.3439(2) 0.94625(19) 0.5206(2) 0.0264(5) Uani 1 1 d . . . . .
H2 H 0.263503 1.005959 0.526778 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3820(2) 0.9361(2) 0.4208(2) 0.0275(5) Uani 1 1 d . . . . .
H3 H 0.328075 0.989713 0.356188 0.033 Uiso 1 1 calc R U . . .
C4 C 0.4995(2) 0.84711(19) 0.41547(19) 0.0224(4) Uani 1 1 d . . . . .
H4 H 0.525418 0.840003 0.346707 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5807(2) 0.76729(17) 0.50989(16) 0.0163(3) Uani 1 1 d . . . . .
C6 C 0.3918(3) 0.8689(2) 0.7235(2) 0.0297(5) Uani 1 1 d . . . . .
C7 C 0.9522(2) 0.78470(18) 0.65061(17) 0.0180(3) Uani 1 1 d . . . . .
C8 C 1.0358(2) 0.8300(2) 0.57474(19) 0.0221(4) Uani 1 1 d . . . . .
H8 H 1.099719 0.866680 0.592269 0.027 Uiso 1 1 calc R U . . .
C9 C 1.0228(2) 0.8199(2) 0.47223(19) 0.0225(4) Uani 1 1 d . . . . .
H9 H 1.078634 0.849192 0.417620 0.027 Uiso 1 1 calc R U . . .
C10 C 0.9275(2) 0.76666(18) 0.45019(16) 0.0176(3) Uani 1 1 d . . . . .
H10 H 0.917852 0.760295 0.379672 0.021 Uiso 1 1 calc R U . . .
C11 C 0.84475(19) 0.72180(16) 0.53014(15) 0.0143(3) Uani 1 1 d . . . . .
C12 C 0.9646(2) 0.7883(2) 0.7651(2) 0.0244(4) Uani 1 1 d . . . . .
C13 C 0.7369(2) 0.6936(2) 0.20952(17) 0.0259(4) Uani 1 1 d D . . . .
C14 C 0.7480(2) 0.5801(2) 0.20068(18) 0.0275(5) Uani 1 1 d . . . . .
H14 H 0.752443 0.566679 0.132139 0.033 Uiso 1 1 calc R U . . .
C15 C 0.7524(2) 0.4863(2) 0.29631(18) 0.0239(4) Uani 1 1 d . . . . .
H15 H 0.759196 0.406518 0.294699 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7467(2) 0.51071(18) 0.39411(16) 0.0176(3) Uani 1 1 d . . . . .
H16 H 0.750452 0.446850 0.459964 0.021 Uiso 1 1 calc R U . . .
C17 C 0.73552(19) 0.62883(18) 0.39724(15) 0.0152(3) Uani 1 1 d . . . . .
C19 C 0.73480(19) 0.53750(16) 0.61160(14) 0.0130(3) Uani 1 1 d . . . . .
C20 C 0.85911(19) 0.45831(17) 0.66744(15) 0.0139(3) Uani 1 1 d . . . . .
H20 H 0.940692 0.480184 0.649151 0.017 Uiso 1 1 calc R U . . .
C21 C 0.8673(2) 0.34854(17) 0.74893(15) 0.0153(3) Uani 1 1 d . . . . .
H21 H 0.953863 0.297971 0.784301 0.018 Uiso 1 1 calc R U . . .
C22 C 0.7511(2) 0.31147(17) 0.77955(15) 0.0150(3) Uani 1 1 d . . . . .
C23 C 0.6267(2) 0.38753(17) 0.72222(16) 0.0162(3) Uani 1 1 d . . . . .
H23 H 0.545703 0.363999 0.738805 0.019 Uiso 1 1 calc R U . . .
C24 C 0.61960(19) 0.49689(17) 0.64144(15) 0.0152(3) Uani 1 1 d . . . . .
H24 H 0.533179 0.546221 0.604904 0.018 Uiso 1 1 calc R U . . .
C25 C 0.7604(2) 0.19285(18) 0.87107(16) 0.0203(4) Uani 1 1 d D . . . .
C29 C 0.6472(3) 0.5665(3) 0.9147(2) 0.0336(6) Uani 1 1 d . . . . .
H29A H 0.604(4) 0.511(3) 0.898(3) 0.052(11) Uiso 1 1 d . . . . .
H29B H 0.591(4) 0.633(3) 0.932(3) 0.044(10) Uiso 1 1 d . . . . .
C30 C 0.7832(3) 0.5418(3) 0.92150(18) 0.0306(5) Uani 1 1 d . . . . .
H30A H 0.845(3) 0.466(3) 0.912(3) 0.033(8) Uiso 1 1 d . . . . .
H30B H 0.828(3) 0.589(3) 0.944(3) 0.033(8) Uiso 1 1 d . . . . .
B B 0.7245(2) 0.66196(19) 0.51087(17) 0.0140(3) Uani 1 1 d . . . . .
F7 F 0.7112(5) 0.7870(5) 0.0182(3) 0.0605(13) Uani 0.717(4) 1 d D U P A 1
F8 F 0.6191(3) 0.9033(2) 0.10756(19) 0.0462(7) Uani 0.717(4) 1 d D U P A 1
F9 F 0.8315(3) 0.8499(4) 0.1096(3) 0.0667(13) Uani 0.717(4) 1 d D U P A 1
C18 C 0.7229(4) 0.8084(4) 0.1125(3) 0.0255(8) Uani 0.717(4) 1 d D . P A 1
C26 C 0.6251(4) 0.1707(4) 0.8951(4) 0.0331(10) Uani 0.607(4) 1 d D . P B 1
H26A H 0.565399 0.238840 0.915205 0.050 Uiso 0.607(4) 1 calc R U P B 1
H26B H 0.637833 0.094787 0.955438 0.050 Uiso 0.607(4) 1 calc R U P B 1
H26C H 0.583378 0.164049 0.830574 0.050 Uiso 0.607(4) 1 calc R U P B 1
C27 C 0.8569(4) 0.0871(3) 0.8387(3) 0.0252(8) Uani 0.607(4) 1 d D . P B 1
H27A H 0.818304 0.082850 0.771779 0.038 Uiso 0.607(4) 1 calc R U P B 1
H27B H 0.867252 0.010036 0.897127 0.038 Uiso 0.607(4) 1 calc R U P B 1
H27C H 0.946390 0.101371 0.826746 0.038 Uiso 0.607(4) 1 calc R U P B 1
C28 C 0.8293(4) 0.1975(3) 0.9753(3) 0.0248(8) Uani 0.607(4) 1 d D . P B 1
H28A H 0.917955 0.212286 0.959643 0.037 Uiso 0.607(4) 1 calc R U P B 1
H28B H 0.842549 0.119570 1.033236 0.037 Uiso 0.607(4) 1 calc R U P B 1
H28C H 0.770699 0.263543 0.998669 0.037 Uiso 0.607(4) 1 calc R U P B 1
F7A F 0.6622(12) 0.7921(15) 0.0292(9) 0.058(2) Uani 0.283(4) 1 d D U P A 2
F8A F 0.7768(10) 0.8738(8) 0.1208(8) 0.0481(15) Uani 0.283(4) 1 d D U P A 2
F9A F 0.8680(8) 0.7336(6) 0.0542(5) 0.0542(16) Uani 0.283(4) 1 d D U P A 2
C18A C 0.7598(10) 0.7771(8) 0.1016(6) 0.044(4) Uani 0.283(4) 1 d D . P A 2
C26A C 0.7021(7) 0.1099(5) 0.8244(5) 0.0268(13) Uani 0.393(4) 1 d D . P B 2
H26D H 0.607745 0.153243 0.794079 0.040 Uiso 0.393(4) 1 calc R U P B 2
H26E H 0.704222 0.034660 0.882612 0.040 Uiso 0.393(4) 1 calc R U P B 2
H26F H 0.757832 0.089738 0.767036 0.040 Uiso 0.393(4) 1 calc R U P B 2
C27A C 0.8989(6) 0.1195(6) 0.9279(7) 0.045(2) Uani 0.393(4) 1 d D . P B 2
H27D H 0.960585 0.094981 0.875333 0.067 Uiso 0.393(4) 1 calc R U P B 2
H27E H 0.891210 0.046670 0.984901 0.067 Uiso 0.393(4) 1 calc R U P B 2
H27F H 0.935364 0.169162 0.960628 0.067 Uiso 0.393(4) 1 calc R U P B 2
C28A C 0.6595(7) 0.2222(6) 0.9566(5) 0.0325(15) Uani 0.393(4) 1 d D . P B 2
H28D H 0.690345 0.272611 0.991994 0.049 Uiso 0.393(4) 1 calc R U P B 2
H28E H 0.656700 0.145986 1.011320 0.049 Uiso 0.393(4) 1 calc R U P B 2
H28F H 0.567964 0.266615 0.920246 0.049 Uiso 0.393(4) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag N1 2.2930(18) . ?
Ag N2 2.3184(17) . ?
Ag C19 2.5740(18) . ?
Ag C29 2.294(2) . ?
Ag C30 2.292(2) . ?
F1 C6 1.340(3) . ?
F2 C6 1.335(3) . ?
F3 C6 1.347(3) . ?
F4 C12 1.333(3) . ?
F5 C12 1.342(3) . ?
F6 C12 1.343(3) . ?
N1 C1 1.348(3) . ?
N1 C5 1.358(3) . ?
N2 C7 1.340(3) . ?
N2 C11 1.363(2) . ?
N3 C13 1.335(3) . ?
N3 C17 1.358(2) . ?
C1 C2 1.380(3) . ?
C1 C6 1.505(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.403(3) . ?
C5 B 1.649(3) . ?
C7 C8 1.382(3) . ?
C7 C12 1.508(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.405(3) . ?
C11 B 1.646(3) . ?
C13 C14 1.379(4) . ?
C13 C18 1.529(4) . ?
C13 C18A 1.511(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.407(3) . ?
C17 B 1.636(3) . ?
C19 C20 1.404(3) . ?
C19 C24 1.405(3) . ?
C19 B 1.635(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(3) . ?
C22 C23 1.402(3) . ?
C22 C25 1.530(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.493(4) . ?
C25 C27 1.545(4) . ?
C25 C28 1.556(4) . ?
C25 C26A 1.560(5) . ?
C25 C27A 1.503(5) . ?
C25 C28A 1.560(5) . ?
C29 H29A 0.97(4) . ?
C29 H29B 0.93(4) . ?
C29 C30 1.338(4) . ?
C30 H30A 1.00(3) . ?
C30 H30B 0.93(3) . ?
F7 C18 1.339(4) . ?
F8 C18 1.310(4) . ?
F9 C18 1.336(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
F7A C18A 1.315(6) . ?
F8A C18A 1.319(6) . ?
F9A C18A 1.317(6) . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 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
N1 Ag N2 85.91(6) . . ?
N1 Ag C19 76.21(6) . . ?
N1 Ag C29 120.82(9) . . ?
N2 Ag C19 76.64(6) . . ?
C29 Ag N2 151.96(9) . . ?
C29 Ag C19 115.54(9) . . ?
C30 Ag N1 154.62(9) . . ?
C30 Ag N2 118.67(9) . . ?
C30 Ag C19 113.65(8) . . ?
C30 Ag C29 33.93(10) . . ?
C1 N1 Ag 127.75(15) . . ?
C1 N1 C5 119.72(19) . . ?
C5 N1 Ag 111.99(13) . . ?
C7 N2 Ag 128.10(14) . . ?
C7 N2 C11 119.74(17) . . ?
C11 N2 Ag 112.09(12) . . ?
C13 N3 C17 118.8(2) . . ?
N1 C1 C2 123.8(2) . . ?
N1 C1 C6 115.2(2) . . ?
C2 C1 C6 120.9(2) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.4(2) . . ?
C3 C2 H2 121.3 . . ?
C2 C3 H3 120.3 . . ?
C2 C3 C4 119.5(2) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.1(2) . . ?
C5 C4 H4 119.4 . . ?
N1 C5 C4 118.45(18) . . ?
N1 C5 B 117.11(17) . . ?
C4 C5 B 124.39(18) . . ?
F1 C6 F3 106.6(2) . . ?
F1 C6 C1 112.63(19) . . ?
F2 C6 F1 107.2(2) . . ?
F2 C6 F3 106.87(19) . . ?
F2 C6 C1 112.0(2) . . ?
F3 C6 C1 111.1(2) . . ?
N2 C7 C8 123.96(19) . . ?
N2 C7 C12 115.74(18) . . ?
C8 C7 C12 120.26(19) . . ?
C7 C8 H8 121.3 . . ?
C7 C8 C9 117.45(19) . . ?
C9 C8 H8 121.3 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.23(19) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.24(19) . . ?
C11 C10 H10 119.4 . . ?
N2 C11 C10 118.37(17) . . ?
N2 C11 B 116.57(16) . . ?
C10 C11 B 125.00(17) . . ?
F4 C12 F5 107.19(18) . . ?
F4 C12 F6 106.97(19) . . ?
F4 C12 C7 112.0(2) . . ?
F5 C12 F6 106.4(2) . . ?
F5 C12 C7 112.29(18) . . ?
F6 C12 C7 111.66(18) . . ?
N3 C13 C14 125.0(2) . . ?
N3 C13 C18 110.9(2) . . ?
N3 C13 C18A 124.7(4) . . ?
C14 C13 C18 124.1(2) . . ?
C14 C13 C18A 109.4(4) . . ?
C13 C14 H14 121.5 . . ?
C13 C14 C15 117.1(2) . . ?
C15 C14 H14 121.5 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(2) . . ?
C16 C15 H15 120.5 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.89(19) . . ?
C17 C16 H16 119.6 . . ?
N3 C17 C16 119.17(18) . . ?
N3 C17 B 118.53(17) . . ?
C16 C17 B 122.29(16) . . ?
C20 C19 Ag 91.05(11) . . ?
C20 C19 C24 115.21(16) . . ?
C20 C19 B 123.02(16) . . ?
C24 C19 Ag 94.18(12) . . ?
C24 C19 B 121.53(16) . . ?
B C19 Ag 89.88(11) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.41(17) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 H21 119.3 . . ?
C22 C21 C20 121.49(17) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 116.85(17) . . ?
C21 C22 C25 121.17(17) . . ?
C23 C22 C25 121.99(17) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.16(18) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 H24 118.6 . . ?
C23 C24 C19 122.82(17) . . ?
C23 C24 H24 118.6 . . ?
C22 C25 C27 107.66(19) . . ?
C22 C25 C28 108.38(19) . . ?
C22 C25 C26A 108.4(3) . . ?
C22 C25 C28A 108.7(3) . . ?
C26 C25 C22 113.5(2) . . ?
C26 C25 C27 110.7(3) . . ?
C26 C25 C28 109.3(3) . . ?
C27 C25 C28 107.0(2) . . ?
C27A C25 C22 117.3(3) . . ?
C27A C25 C26A 108.4(4) . . ?
C27A C25 C28A 109.3(5) . . ?
C28A C25 C26A 104.0(4) . . ?
Ag C29 H29A 101(2) . . ?
Ag C29 H29B 102(2) . . ?
H29A C29 H29B 117(3) . . ?
C30 C29 Ag 72.94(15) . . ?
C30 C29 H29A 121(2) . . ?
C30 C29 H29B 122(2) . . ?
Ag C30 H30A 102.1(18) . . ?
Ag C30 H30B 102(2) . . ?
C29 C30 Ag 73.13(15) . . ?
C29 C30 H30A 122.3(18) . . ?
C29 C30 H30B 122(2) . . ?
H30A C30 H30B 115(3) . . ?
C11 B C5 104.30(15) . . ?
C17 B C5 111.65(15) . . ?
C17 B C11 112.06(15) . . ?
C19 B C5 110.03(15) . . ?
C19 B C11 110.06(15) . . ?
C19 B C17 108.69(15) . . ?
F7 C18 C13 111.4(4) . . ?
F8 C18 C13 116.7(3) . . ?
F8 C18 F7 105.2(4) . . ?
F8 C18 F9 104.0(4) . . ?
F9 C18 C13 111.9(3) . . ?
F9 C18 F7 106.7(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F7A C18A C13 108.7(8) . . ?
F7A C18A F8A 119.0(11) . . ?
F7A C18A F9A 100.3(9) . . ?
F8A C18A C13 106.3(7) . . ?
F9A C18A C13 116.4(7) . . ?
F9A C18A F8A 106.5(8) . . ?
C25 C26A H26D 109.5 . . ?
C25 C26A H26E 109.5 . . ?
C25 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C25 C27A H27D 109.5 . . ?
C25 C27A H27E 109.5 . . ?
C25 C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25 C28A H28D 109.5 . . ?
C25 C28A H28E 109.5 . . ?
C25 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag N1 C1 C2 170.22(16) . . . . ?
Ag N1 C1 C6 -11.3(3) . . . . ?
Ag N1 C5 C4 -171.28(15) . . . . ?
Ag N1 C5 B 6.3(2) . . . . ?
Ag N2 C7 C8 -176.97(15) . . . . ?
Ag N2 C7 C12 5.3(3) . . . . ?
Ag N2 C11 C10 177.42(14) . . . . ?
Ag N2 C11 B -0.13(19) . . . . ?
Ag C19 C20 C21 93.46(18) . . . . ?
Ag C19 C24 C23 -91.70(19) . . . . ?
Ag C19 B C5 -56.46(14) . . . . ?
Ag C19 B C11 57.94(14) . . . . ?
Ag C19 B C17 -178.99(13) . . . . ?
N1 C1 C2 C3 -0.1(3) . . . . ?
N1 C1 C6 F1 55.0(3) . . . . ?
N1 C1 C6 F2 175.92(19) . . . . ?
N1 C1 C6 F3 -64.6(3) . . . . ?
N1 C5 B C11 -75.8(2) . . . . ?
N1 C5 B C17 163.00(16) . . . . ?
N1 C5 B C19 42.2(2) . . . . ?
N2 C7 C8 C9 0.0(3) . . . . ?
N2 C7 C12 F4 -168.60(19) . . . . ?
N2 C7 C12 F5 -47.9(3) . . . . ?
N2 C7 C12 F6 71.5(2) . . . . ?
N2 C11 B C5 70.61(19) . . . . ?
N2 C11 B C17 -168.46(15) . . . . ?
N2 C11 B C19 -47.4(2) . . . . ?
N3 C13 C14 C15 0.5(4) . . . . ?
N3 C13 C18 F7 -172.1(3) . . . . ?
N3 C13 C18 F8 -51.2(4) . . . . ?
N3 C13 C18 F9 68.5(4) . . . . ?
N3 C13 C18A F7A -127.1(9) . . . . ?
N3 C13 C18A F8A 2.2(10) . . . . ?
N3 C13 C18A F9A 120.6(7) . . . . ?
N3 C17 B C5 59.2(2) . . . . ?
N3 C17 B C11 -57.3(2) . . . . ?
N3 C17 B C19 -179.21(17) . . . . ?
C1 N1 C5 C4 0.9(3) . . . . ?
C1 N1 C5 B 178.48(17) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C1 C6 F1 -126.5(2) . . . . ?
C2 C1 C6 F2 -5.5(3) . . . . ?
C2 C1 C6 F3 114.0(2) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 N1 -0.5(3) . . . . ?
C3 C4 C5 B -177.88(19) . . . . ?
C4 C5 B C11 101.6(2) . . . . ?
C4 C5 B C17 -19.6(3) . . . . ?
C4 C5 B C19 -140.39(19) . . . . ?
C5 N1 C1 C2 -0.6(3) . . . . ?
C5 N1 C1 C6 177.89(18) . . . . ?
C6 C1 C2 C3 -178.6(2) . . . . ?
C7 N2 C11 C10 0.4(3) . . . . ?
C7 N2 C11 B -177.20(16) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
C8 C7 C12 F4 13.5(3) . . . . ?
C8 C7 C12 F5 134.2(2) . . . . ?
C8 C7 C12 F6 -106.4(2) . . . . ?
C8 C9 C10 C11 -0.6(3) . . . . ?
C9 C10 C11 N2 0.1(3) . . . . ?
C9 C10 C11 B 177.46(18) . . . . ?
C10 C11 B C5 -106.8(2) . . . . ?
C10 C11 B C17 14.2(3) . . . . ?
C10 C11 B C19 135.24(18) . . . . ?
C11 N2 C7 C8 -0.4(3) . . . . ?
C11 N2 C7 C12 -178.19(17) . . . . ?
C12 C7 C8 C9 177.7(2) . . . . ?
C13 N3 C17 C16 0.2(3) . . . . ?
C13 N3 C17 B -178.56(18) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C14 C13 C18 F7 5.3(5) . . . . ?
C14 C13 C18 F8 126.2(4) . . . . ?
C14 C13 C18 F9 -114.1(4) . . . . ?
C14 C13 C18A F7A 63.7(10) . . . . ?
C14 C13 C18A F8A -167.0(6) . . . . ?
C14 C13 C18A F9A -48.6(9) . . . . ?
C14 C15 C16 C17 0.5(3) . . . . ?
C15 C16 C17 N3 -0.3(3) . . . . ?
C15 C16 C17 B 178.36(19) . . . . ?
C16 C17 B C5 -119.46(19) . . . . ?
C16 C17 B C11 123.96(19) . . . . ?
C16 C17 B C19 2.1(2) . . . . ?
C17 N3 C13 C14 -0.3(3) . . . . ?
C17 N3 C13 C18 177.1(2) . . . . ?
C17 N3 C13 C18A -167.8(5) . . . . ?
C19 C20 C21 C22 -0.1(3) . . . . ?
C20 C19 C24 C23 1.4(3) . . . . ?
C20 C19 B C5 -147.63(17) . . . . ?
C20 C19 B C11 -33.2(2) . . . . ?
C20 C19 B C17 89.8(2) . . . . ?
C20 C21 C22 C23 2.1(3) . . . . ?
C20 C21 C22 C25 -178.26(18) . . . . ?
C21 C22 C23 C24 -2.3(3) . . . . ?
C21 C22 C25 C26 177.8(3) . . . . ?
C21 C22 C25 C27 -59.2(3) . . . . ?
C21 C22 C25 C28 56.2(3) . . . . ?
C21 C22 C25 C26A -121.8(3) . . . . ?
C21 C22 C25 C27A 1.2(5) . . . . ?
C21 C22 C25 C28A 125.8(3) . . . . ?
C22 C23 C24 C19 0.5(3) . . . . ?
C23 C22 C25 C26 -2.6(3) . . . . ?
C23 C22 C25 C27 120.4(2) . . . . ?
C23 C22 C25 C28 -124.2(2) . . . . ?
C23 C22 C25 C26A 57.8(3) . . . . ?
C23 C22 C25 C27A -179.1(5) . . . . ?
C23 C22 C25 C28A -54.6(4) . . . . ?
C24 C19 C20 C21 -1.7(3) . . . . ?
C24 C19 B C5 38.4(2) . . . . ?
C24 C19 B C11 152.77(17) . . . . ?
C24 C19 B C17 -84.2(2) . . . . ?
C25 C22 C23 C24 178.04(18) . . . . ?
B C19 C20 C21 -176.00(17) . . . . ?
B C19 C24 C23 175.87(18) . . . . ?
C18 C13 C14 C15 -176.6(3) . . . . ?
C18A C13 C14 C15 169.6(4) . . . . ?

_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_hrd50_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2126169'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2021-12-27 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H23 B F9 N3'
_chemical_formula_sum            'C28 H23 B F9 N3'
_chemical_formula_weight         583.30
_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 0.0033 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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4400(6)
_cell_length_b                   20.0684(12)
_cell_length_c                   13.0151(8)
_cell_angle_alpha                90
_cell_angle_beta                 101.246(2)
_cell_angle_gamma                90
_cell_volume                     2674.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      29.02
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.7172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1124 before and 0.0609 after correction.
The Ratio of minimum to maximum transmission is 0.9615.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            69590
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.875
_diffrn_reflns_theta_min         2.509
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'PHOTON II 7 CPAD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest with PHOTON II'
_diffrn_measurement_method       '0.3° ω and φ scans'
_diffrn_radiation_collimation    '0.6 mm double-pinhole'
_diffrn_radiation_detector       'PHOTON II 7 CPAD'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'KFF MO-2KC-90'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4247
_reflns_number_total             6376
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.024(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6376
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0707
_refine_ls_restrained_S_all      1.167
_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)+(0.1196P)²+2.8776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.2480
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C20(H20), C21(H21), C23(H23), C24(H24)
1.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
F1 F 0.2809(2) 0.56840(13) 0.42206(17) 0.0560(6) Uani 1 1 d . . . . .
F2 F 0.2764(2) 0.65726(11) 0.3321(2) 0.0643(7) Uani 1 1 d . . . . .
F3 F 0.12510(19) 0.58403(14) 0.2909(2) 0.0614(7) Uani 1 1 d . . . . .
F4 F 0.48937(19) 0.65807(9) 0.54633(15) 0.0398(5) Uani 1 1 d . . . . .
F5 F 0.5069(2) 0.55953(11) 0.60728(19) 0.0547(6) Uani 1 1 d . . . . .
F6 F 0.6148(2) 0.63872(16) 0.69441(17) 0.0712(8) Uani 1 1 d . . . . .
F7 F 0.4239(2) 0.73206(17) -0.0002(2) 0.0818(9) Uani 1 1 d . . . . .
F8 F 0.5639(2) 0.77065(13) -0.0825(2) 0.0729(8) Uani 1 1 d . . . . .
F9 F 0.5154(3) 0.66762(14) -0.0937(2) 0.0815(9) Uani 1 1 d . . . . .
N1 N 0.4613(2) 0.56744(12) 0.27902(19) 0.0259(5) Uani 1 1 d . . . . .
H1 H 0.501(4) 0.5896(19) 0.347(3) 0.042(10) Uiso 1 1 d . . . . .
N2 N 0.6528(2) 0.59005(11) 0.44070(17) 0.0260(5) Uani 1 1 d . . . . .
N3 N 0.6289(2) 0.64727(12) 0.11469(18) 0.0287(5) Uani 1 1 d . . . . .
C1 C 0.3303(3) 0.55866(15) 0.2543(2) 0.0319(6) Uani 1 1 d . . . . .
C2 C 0.2763(3) 0.52070(16) 0.1696(2) 0.0350(7) Uani 1 1 d . . . . .
H2 H 0.184531 0.514255 0.151609 0.042 Uiso 1 1 calc R U . . .
C3 C 0.3594(3) 0.49167(16) 0.1104(2) 0.0352(7) Uani 1 1 d . . . . .
H3 H 0.324508 0.464803 0.051494 0.042 Uiso 1 1 calc R U . . .
C4 C 0.4921(3) 0.50209(15) 0.1376(2) 0.0305(6) Uani 1 1 d . . . . .
H4 H 0.548008 0.482223 0.096810 0.037 Uiso 1 1 calc R U . . .
C5 C 0.5468(3) 0.54151(14) 0.2246(2) 0.0276(6) Uani 1 1 d . . . . .
C6 C 0.2528(3) 0.59238(17) 0.3244(3) 0.0394(7) Uani 1 1 d . . . . .
C7 C 0.6431(3) 0.70469(15) 0.0660(2) 0.0312(6) Uani 1 1 d . . . . .
C8 C 0.7443(3) 0.74957(15) 0.0960(2) 0.0308(6) Uani 1 1 d . . . . .
H8 H 0.748469 0.790143 0.059165 0.037 Uiso 1 1 calc R U . . .
C9 C 0.8393(3) 0.73260(15) 0.1822(2) 0.0330(6) Uani 1 1 d . . . . .
H9 H 0.911956 0.761050 0.205405 0.040 Uiso 1 1 calc R U . . .
C10 C 0.8262(3) 0.67350(14) 0.2337(2) 0.0296(6) Uani 1 1 d . . . . .
H10 H 0.890391 0.661625 0.293138 0.036 Uiso 1 1 calc R U . . .
C11 C 0.7200(3) 0.63060(14) 0.1999(2) 0.0256(5) Uani 1 1 d . . . . .
C12 C 0.5369(3) 0.71809(18) -0.0277(3) 0.0430(8) Uani 1 1 d . . . . .
C13 C 0.6875(3) 0.60084(15) 0.5443(2) 0.0307(6) Uani 1 1 d . . . . .
C14 C 0.8146(3) 0.59649(16) 0.5994(2) 0.0357(7) Uani 1 1 d . . . . .
H14 H 0.835840 0.605434 0.672410 0.043 Uiso 1 1 calc R U . . .
C15 C 0.9100(3) 0.57851(17) 0.5437(2) 0.0362(7) Uani 1 1 d . . . . .
H15 H 0.998898 0.575419 0.577998 0.043 Uiso 1 1 calc R U . . .
C16 C 0.8742(3) 0.56517(15) 0.4378(2) 0.0304(6) Uani 1 1 d . . . . .
H16 H 0.938637 0.551364 0.399867 0.036 Uiso 1 1 calc R U . . .
C17 C 0.7438(3) 0.57172(13) 0.3854(2) 0.0263(6) Uani 1 1 d . . . . .
C18 C 0.5758(3) 0.61492(16) 0.5981(2) 0.0357(7) Uani 1 1 d . . . . .
C19 C 0.7850(3) 0.49998(14) 0.2206(2) 0.0252(5) Uani 1 1 d . . . . .
C20 C 0.8643(3) 0.50637(14) 0.1460(2) 0.0288(6) Uani 1 1 d . . . . .
H20 H 0.878880 0.549433 0.120273 0.035 Uiso 1 1 calc R U . . .
C21 C 0.9225(3) 0.45123(15) 0.1084(2) 0.0297(6) Uani 1 1 d . . . . .
H21 H 0.975488 0.457841 0.057611 0.036 Uiso 1 1 calc R U . . .
C22 C 0.9052(3) 0.38698(14) 0.1431(2) 0.0284(6) Uani 1 1 d . . . . .
C23 C 0.8299(3) 0.38020(15) 0.2197(2) 0.0306(6) Uani 1 1 d . . . . .
H23 H 0.817863 0.337229 0.246900 0.037 Uiso 1 1 calc R U . . .
C24 C 0.7718(3) 0.43538(14) 0.2573(2) 0.0290(6) Uani 1 1 d . . . . .
H24 H 0.721379 0.428760 0.309793 0.035 Uiso 1 1 calc R U . . .
C25 C 0.9620(3) 0.32709(15) 0.0938(2) 0.0316(6) Uani 1 1 d . . . . .
C26 C 1.1095(3) 0.33462(19) 0.1025(3) 0.0443(8) Uani 1 1 d . . . . .
H26A H 1.127722 0.375846 0.067588 0.066 Uiso 1 1 calc R U . . .
H26B H 1.143099 0.296493 0.068819 0.066 Uiso 1 1 calc R U . . .
H26C H 1.152095 0.336353 0.176488 0.066 Uiso 1 1 calc R U . . .
C27 C 0.8980(3) 0.32350(17) -0.0225(2) 0.0380(7) Uani 1 1 d . . . . .
H27A H 0.803103 0.319987 -0.029582 0.057 Uiso 1 1 calc R U . . .
H27B H 0.930866 0.284350 -0.054272 0.057 Uiso 1 1 calc R U . . .
H27C H 0.919291 0.363863 -0.058162 0.057 Uiso 1 1 calc R U . . .
C28 C 0.9349(4) 0.26165(17) 0.1456(3) 0.0473(9) Uani 1 1 d . . . . .
H28A H 0.977158 0.262492 0.219785 0.071 Uiso 1 1 calc R U . . .
H28B H 0.969701 0.224438 0.110722 0.071 Uiso 1 1 calc R U . . .
H28C H 0.840485 0.256039 0.139600 0.071 Uiso 1 1 calc R U . . .
B B 0.7015(3) 0.56047(15) 0.2589(2) 0.0252(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
F1 C6 1.337(4) . ?
F2 C6 1.325(4) . ?
F3 C6 1.330(4) . ?
F4 C18 1.335(4) . ?
F5 C18 1.342(4) . ?
F6 C18 1.329(4) . ?
F7 C12 1.328(4) . ?
F8 C12 1.334(4) . ?
F9 C12 1.319(5) . ?
N1 H1 1.00(4) . ?
N1 C1 1.354(4) . ?
N1 C5 1.347(4) . ?
N2 C13 1.344(4) . ?
N2 C17 1.351(3) . ?
N3 C7 1.338(4) . ?
N3 C11 1.355(4) . ?
C1 C2 1.368(4) . ?
C1 C6 1.494(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.408(4) . ?
C5 B 1.634(4) . ?
C7 C8 1.385(4) . ?
C7 C12 1.503(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.405(4) . ?
C11 B 1.633(4) . ?
C13 C14 1.383(4) . ?
C13 C18 1.499(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.404(4) . ?
C17 B 1.635(4) . ?
C19 C20 1.398(4) . ?
C19 C24 1.398(4) . ?
C19 B 1.629(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.397(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(4) . ?
C22 C23 1.391(4) . ?
C22 C25 1.535(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.529(4) . ?
C25 C27 1.533(4) . ?
C25 C28 1.528(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?

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 H1 119(2) . . ?
C5 N1 H1 115(2) . . ?
C5 N1 C1 124.5(3) . . ?
C13 N2 C17 119.9(2) . . ?
C7 N3 C11 118.4(2) . . ?
N1 C1 C2 120.2(3) . . ?
N1 C1 C6 116.0(3) . . ?
C2 C1 C6 123.8(3) . . ?
C1 C2 H2 120.8 . . ?
C1 C2 C3 118.4(3) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.5(3) . . ?
C5 C4 H4 119.3 . . ?
N1 C5 C4 115.7(3) . . ?
N1 C5 B 119.2(2) . . ?
C4 C5 B 125.1(2) . . ?
F1 C6 C1 111.9(3) . . ?
F2 C6 F1 106.2(3) . . ?
F2 C6 F3 108.0(3) . . ?
F2 C6 C1 112.1(3) . . ?
F3 C6 F1 106.7(3) . . ?
F3 C6 C1 111.7(3) . . ?
N3 C7 C8 125.2(3) . . ?
N3 C7 C12 113.9(3) . . ?
C8 C7 C12 120.9(3) . . ?
C7 C8 H8 121.5 . . ?
C7 C8 C9 117.0(3) . . ?
C9 C8 H8 121.5 . . ?
C8 C9 H9 120.7 . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 H9 120.7 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.4(3) . . ?
C11 C10 H10 119.3 . . ?
N3 C11 C10 119.4(3) . . ?
N3 C11 B 118.0(2) . . ?
C10 C11 B 122.7(2) . . ?
F7 C12 F8 105.6(3) . . ?
F7 C12 C7 111.9(3) . . ?
F8 C12 C7 112.1(3) . . ?
F9 C12 F7 106.9(3) . . ?
F9 C12 F8 106.6(3) . . ?
F9 C12 C7 113.3(3) . . ?
N2 C13 C14 123.6(3) . . ?
N2 C13 C18 114.7(3) . . ?
C14 C13 C18 121.7(3) . . ?
C13 C14 H14 121.3 . . ?
C13 C14 C15 117.4(3) . . ?
C15 C14 H14 121.3 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(3) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(3) . . ?
C17 C16 H16 119.5 . . ?
N2 C17 C16 118.9(3) . . ?
N2 C17 B 119.6(2) . . ?
C16 C17 B 121.5(2) . . ?
F4 C18 F5 105.1(3) . . ?
F4 C18 C13 113.4(2) . . ?
F5 C18 C13 111.4(3) . . ?
F6 C18 F4 107.2(3) . . ?
F6 C18 F5 106.5(3) . . ?
F6 C18 C13 112.7(3) . . ?
C20 C19 B 124.6(2) . . ?
C24 C19 C20 115.7(2) . . ?
C24 C19 B 119.5(2) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.9(3) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C23 116.8(3) . . ?
C21 C22 C25 120.4(2) . . ?
C23 C22 C25 122.7(3) . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C24 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C19 C24 H24 118.8 . . ?
C23 C24 C19 122.5(3) . . ?
C23 C24 H24 118.8 . . ?
C26 C25 C22 110.9(2) . . ?
C26 C25 C27 108.4(3) . . ?
C27 C25 C22 108.7(2) . . ?
C28 C25 C22 111.7(2) . . ?
C28 C25 C26 108.8(3) . . ?
C28 C25 C27 108.2(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 B C17 111.5(2) . . ?
C11 B C5 105.9(2) . . ?
C11 B C17 108.7(2) . . ?
C19 B C5 107.6(2) . . ?
C19 B C11 112.3(2) . . ?
C19 B C17 110.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.1(5) . . . . ?
N1 C1 C6 F1 -63.9(4) . . . . ?
N1 C1 C6 F2 55.2(4) . . . . ?
N1 C1 C6 F3 176.5(3) . . . . ?
N1 C5 B C11 -85.4(3) . . . . ?
N1 C5 B C17 32.7(3) . . . . ?
N1 C5 B C19 154.4(2) . . . . ?
N2 C13 C14 C15 -1.4(5) . . . . ?
N2 C13 C18 F4 -44.9(4) . . . . ?
N2 C13 C18 F5 73.5(3) . . . . ?
N2 C13 C18 F6 -166.9(3) . . . . ?
N2 C17 B C5 -25.1(3) . . . . ?
N2 C17 B C11 91.2(3) . . . . ?
N2 C17 B C19 -144.9(2) . . . . ?
N3 C7 C8 C9 1.4(4) . . . . ?
N3 C7 C12 F7 70.4(4) . . . . ?
N3 C7 C12 F8 -171.2(3) . . . . ?
N3 C7 C12 F9 -50.5(4) . . . . ?
N3 C11 B C5 -20.9(3) . . . . ?
N3 C11 B C17 -140.8(2) . . . . ?
N3 C11 B C19 96.2(3) . . . . ?
C1 N1 C5 C4 -1.0(4) . . . . ?
C1 N1 C5 B 175.8(3) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C2 C1 C6 F1 116.0(3) . . . . ?
C2 C1 C6 F2 -124.9(3) . . . . ?
C2 C1 C6 F3 -3.6(5) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 N1 0.5(4) . . . . ?
C3 C4 C5 B -176.1(3) . . . . ?
C4 C5 B C11 91.1(3) . . . . ?
C4 C5 B C17 -150.8(3) . . . . ?
C4 C5 B C19 -29.1(4) . . . . ?
C5 N1 C1 C2 0.7(4) . . . . ?
C5 N1 C1 C6 -179.4(3) . . . . ?
C6 C1 C2 C3 -179.8(3) . . . . ?
C7 N3 C11 C10 -0.5(4) . . . . ?
C7 N3 C11 B 179.9(2) . . . . ?
C7 C8 C9 C10 -1.3(4) . . . . ?
C8 C7 C12 F7 -109.4(3) . . . . ?
C8 C7 C12 F8 9.0(5) . . . . ?
C8 C7 C12 F9 129.7(3) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C9 C10 C11 N3 0.4(4) . . . . ?
C9 C10 C11 B -179.9(3) . . . . ?
C10 C11 B C5 159.4(2) . . . . ?
C10 C11 B C17 39.5(3) . . . . ?
C10 C11 B C19 -83.4(3) . . . . ?
C11 N3 C7 C8 -0.4(4) . . . . ?
C11 N3 C7 C12 179.8(3) . . . . ?
C12 C7 C8 C9 -178.9(3) . . . . ?
C13 N2 C17 C16 -0.8(4) . . . . ?
C13 N2 C17 B -178.5(2) . . . . ?
C13 C14 C15 C16 -0.8(5) . . . . ?
C14 C13 C18 F4 138.0(3) . . . . ?
C14 C13 C18 F5 -103.7(3) . . . . ?
C14 C13 C18 F6 16.0(4) . . . . ?
C14 C15 C16 C17 2.2(5) . . . . ?
C15 C16 C17 N2 -1.4(4) . . . . ?
C15 C16 C17 B 176.3(3) . . . . ?
C16 C17 B C5 157.3(3) . . . . ?
C16 C17 B C11 -86.4(3) . . . . ?
C16 C17 B C19 37.5(4) . . . . ?
C17 N2 C13 C14 2.3(4) . . . . ?
C17 N2 C13 C18 -174.8(3) . . . . ?
C18 C13 C14 C15 175.5(3) . . . . ?
C19 C20 C21 C22 -0.1(5) . . . . ?
C20 C19 C24 C23 -2.1(4) . . . . ?
C20 C19 B C5 116.2(3) . . . . ?
C20 C19 B C11 0.1(4) . . . . ?
C20 C19 B C17 -121.7(3) . . . . ?
C20 C21 C22 C23 -1.8(4) . . . . ?
C20 C21 C22 C25 175.3(3) . . . . ?
C21 C22 C23 C24 1.8(4) . . . . ?
C21 C22 C25 C26 56.8(4) . . . . ?
C21 C22 C25 C27 -62.3(4) . . . . ?
C21 C22 C25 C28 178.4(3) . . . . ?
C22 C23 C24 C19 0.2(5) . . . . ?
C23 C22 C25 C26 -126.3(3) . . . . ?
C23 C22 C25 C27 114.6(3) . . . . ?
C23 C22 C25 C28 -4.7(4) . . . . ?
C24 C19 C20 C21 2.1(4) . . . . ?
C24 C19 B C5 -58.8(3) . . . . ?
C24 C19 B C11 -174.9(2) . . . . ?
C24 C19 B C17 63.3(3) . . . . ?
C25 C22 C23 C24 -175.2(3) . . . . ?
B C19 C20 C21 -173.1(3) . . . . ?
B C19 C24 C23 173.3(3) . . . . ?

_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_hrd58_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2126170'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2021-12-27 downloaded from the CCDC.
;
_audit_creation_date             2021-11-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 Au B F9 N3'
_chemical_formula_sum            'C30 H26 Au B F9 N3'
_chemical_formula_weight         807.31
_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 0.0033 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'
Au Au -2.0133 8.8022 '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'

_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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   11.6718(10)
_cell_length_b                   10.5613(9)
_cell_length_c                   12.8825(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.638(4)
_cell_angle_gamma                90
_cell_volume                     1513.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    289.00
_cell_measurement_theta_max      29.39
_cell_measurement_theta_min      2.54
_shelx_estimated_absorpt_T_max   0.790
_shelx_estimated_absorpt_T_min   0.301
_exptl_absorpt_coefficient_mu    4.941
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5029
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0888 before and 0.0475 after correction.
The Ratio of minimum to maximum transmission is 0.6742.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24351
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.632
_diffrn_reflns_theta_min         2.659
_diffrn_ambient_temperature      289.00
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Photon II 7 CPAD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest Photon II 7'
_diffrn_measurement_method       '0.3\ ω and 0.3\ φ scans'
_diffrn_radiation_collimation    '0.6 mm double-pinhole'
_diffrn_radiation_detector       'Photon II 7 CPAD'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'KFF MO-2KC-90'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3824
_reflns_number_total             4477
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.194
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4477
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.117
_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)+(0.0499P)²+0.6143P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0854
_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. Uiso/Uaniso restraints and constraints
Uanis(F5) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C19(0.5) H19A(0.5)
 H19B(0.5) H19C(0.5) C20(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15)
4.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
5. CF3 group on a mirror plane shows positional disorder. Modelling this disorder
was not attempted. This room temp. data was colelcted as a test on space group
choice and better 100K data are available.
;
_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
Au Au 0.62723(2) 0.750000 0.84992(2) 0.05342(8) Uani 1 2 d S T P . .
F1 F 0.8390(4) 0.6011(4) 1.0013(2) 0.1152(12) Uani 1 1 d . . . . .
F2 F 0.7026(4) 0.4587(4) 0.9597(3) 0.1245(13) Uani 1 1 d . . . . .
F3 F 0.8876(4) 0.4094(4) 0.9876(3) 0.1357(15) Uani 1 1 d . . . . .
N1 N 0.7185(2) 0.6093(3) 0.7724(2) 0.0490(6) Uani 1 1 d . . . . .
N2 N 0.6860(4) 0.750000 0.4338(3) 0.0549(9) Uani 1 2 d S T P . .
C1 C 0.7900(3) 0.5141(3) 0.8242(3) 0.0600(8) Uani 1 1 d . . . . .
C2 C 0.8453(4) 0.4323(4) 0.7734(4) 0.0745(11) Uani 1 1 d . . . . .
H2 H 0.896163 0.369342 0.812241 0.089 Uiso 1 1 calc R U . . .
C3 C 0.8237(4) 0.4452(4) 0.6624(4) 0.0756(11) Uani 1 1 d . . . . .
H3 H 0.858241 0.389460 0.624592 0.091 Uiso 1 1 calc R U . . .
C4 C 0.7509(3) 0.5412(3) 0.6089(3) 0.0571(8) Uani 1 1 d . . . . .
H4 H 0.735756 0.549644 0.534087 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6984(2) 0.6271(3) 0.6638(2) 0.0421(6) Uani 1 1 d . . . . .
C6 C 0.8043(5) 0.4959(6) 0.9435(4) 0.0901(15) Uani 1 1 d . . . . .
C7 C 0.6633(5) 0.750000 0.3247(4) 0.0626(12) Uani 1 2 d S T P . .
C8 C 0.5502(6) 0.750000 0.2505(4) 0.0794(18) Uani 1 2 d S T P . .
H8 H 0.539546 0.750000 0.176001 0.095 Uiso 1 2 calc R U P . .
C9 C 0.4539(6) 0.750000 0.2903(5) 0.0811(18) Uani 1 2 d S T P . .
H9 H 0.375978 0.750000 0.242783 0.097 Uiso 1 2 calc R U P . .
C10 C 0.4735(5) 0.750000 0.4018(4) 0.0620(12) Uani 1 2 d S T P . .
H10 H 0.408304 0.750000 0.429067 0.074 Uiso 1 2 calc R U P . .
C11 C 0.5912(4) 0.750000 0.4743(3) 0.0460(9) Uani 1 2 d S T P . .
C13 C 0.4893(4) 0.750000 0.6327(3) 0.0417(8) Uani 1 2 d S T P . .
C14 C 0.4279(3) 0.6386(3) 0.6392(3) 0.0496(7) Uani 1 1 d . . . . .
H14 H 0.464383 0.561538 0.633996 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3137(3) 0.6380(3) 0.6531(3) 0.0525(7) Uani 1 1 d . . . . .
H15 H 0.276126 0.561064 0.656394 0.063 Uiso 1 1 calc R U . . .
C16 C 0.2554(4) 0.750000 0.6622(4) 0.0511(10) Uani 1 2 d S T P A .
C17 C 0.1312(5) 0.750000 0.6783(5) 0.0659(13) Uani 1 2 d S T P . .
C21 C 0.5157(4) 0.8158(5) 0.9403(4) 0.0831(13) Uani 1 1 d . . . . .
H21A H 0.555593 0.856807 1.009155 0.100 Uiso 1 1 calc R U . . .
H21B H 0.441430 0.856807 0.899389 0.100 Uiso 1 1 calc R U . . .
B B 0.6184(4) 0.750000 0.6067(4) 0.0409(9) Uani 1 2 d S T P . .
C18 C 0.0436(7) 0.8184(14) 0.5802(10) 0.110(5) Uani 0.5 1 d . . P A -1
H18A H 0.051065 0.783405 0.513736 0.165 Uiso 0.5 1 calc R U P A -1
H18B H 0.062545 0.907037 0.583501 0.165 Uiso 0.5 1 calc R U P A -1
H18C H -0.037322 0.807266 0.582217 0.165 Uiso 0.5 1 calc R U P A -1
C19 C 0.1380(10) 0.8298(12) 0.7814(9) 0.087(3) Uani 0.5 1 d . . P A -1
H19A H 0.153930 0.774971 0.843586 0.131 Uiso 0.5 1 calc R U P A -1
H19B H 0.062827 0.872554 0.771450 0.131 Uiso 0.5 1 calc R U P A -1
H19C H 0.201318 0.891064 0.792752 0.131 Uiso 0.5 1 calc R U P A -1
C20 C 0.0875(13) 0.6212(14) 0.697(2) 0.150(8) Uani 0.5 1 d . . P A -1
H20A H 0.074938 0.570933 0.632360 0.225 Uiso 0.5 1 calc R U P A -1
H20B H 0.013133 0.629075 0.713825 0.225 Uiso 0.5 1 calc R U P A -1
H20C H 0.146320 0.581113 0.756551 0.225 Uiso 0.5 1 calc R U P A -1
C12 C 0.7734(8) 0.750000 0.2884(6) 0.0853(19) Uani 1 2 d S T P . .
F4 F 0.8503(4) 0.8416(4) 0.3308(5) 0.1535(18) Uani 1 1 d . . . . .
F5 F 0.7551(6) 0.750000 0.1918(5) 0.254(5) Uani 1 2 d S TU 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
Au N1 2.233(3) 4_575 ?
Au N1 2.233(3) . ?
Au C21 2.109(4) 4_575 ?
Au C21 2.109(4) . ?
F1 C6 1.330(7) . ?
F2 C6 1.326(6) . ?
F3 C6 1.329(5) . ?
N1 C1 1.347(4) . ?
N1 C5 1.360(4) . ?
N2 C7 1.349(6) . ?
N2 C11 1.359(6) . ?
C1 C2 1.359(6) . ?
C1 C6 1.507(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.382(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.368(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.400(4) . ?
C5 B 1.638(4) . ?
C7 C8 1.375(9) . ?
C7 C12 1.495(8) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.384(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.407(7) . ?
C11 B 1.638(6) . ?
C13 C14 1.393(4) . ?
C13 C14 1.393(4) 4_575 ?
C13 B 1.640(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.398(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(4) . ?
C16 C17 1.525(6) . ?
C17 C18 1.543(11) . ?
C17 C19 1.555(11) . ?
C17 C20 1.497(14) . ?
C21 C21 1.389(11) 4_575 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C12 F4 1.320(7) 4_575 ?
C12 F4 1.320(7) . ?
C12 F5 1.197(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
N1 Au N1 83.46(14) . 4_575 ?
C21 Au N1 157.48(17) . . ?
C21 Au N1 157.48(17) 4_575 4_575 ?
C21 Au N1 119.04(15) 4_575 . ?
C21 Au N1 119.04(15) . 4_575 ?
C21 Au C21 38.5(3) . 4_575 ?
C1 N1 Au 125.7(2) . . ?
C1 N1 C5 120.1(3) . . ?
C5 N1 Au 114.3(2) . . ?
C7 N2 C11 118.3(4) . . ?
N1 C1 C2 123.3(4) . . ?
N1 C1 C6 117.4(4) . . ?
C2 C1 C6 119.2(4) . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.1(4) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.7(4) . . ?
C5 C4 H4 119.1 . . ?
N1 C5 C4 117.7(3) . . ?
N1 C5 B 118.0(3) . . ?
C4 C5 B 124.3(3) . . ?
F1 C6 C1 112.6(4) . . ?
F2 C6 F1 107.2(5) . . ?
F2 C6 F3 107.7(4) . . ?
F2 C6 C1 111.8(4) . . ?
F3 C6 F1 106.0(5) . . ?
F3 C6 C1 111.3(4) . . ?
N2 C7 C8 124.6(5) . . ?
N2 C7 C12 114.2(5) . . ?
C8 C7 C12 121.2(5) . . ?
C7 C8 H8 121.2 . . ?
C9 C8 C7 117.6(5) . . ?
C9 C8 H8 121.2 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.5(5) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.6(5) . . ?
C11 C10 H10 119.7 . . ?
N2 C11 C10 119.4(4) . . ?
N2 C11 B 118.4(4) . . ?
C10 C11 B 122.2(4) . . ?
C14 C13 C14 115.3(4) 4_575 . ?
C14 C13 B 122.21(19) . . ?
C14 C13 B 122.22(19) 4_575 . ?
C13 C14 H14 118.7 . . ?
C13 C14 C15 122.6(3) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 C15 117.0(4) 4_575 . ?
C15 C16 C17 121.5(2) 4_575 . ?
C15 C16 C17 121.5(2) . . ?
C16 C17 C18 108.1(5) . . ?
C16 C17 C19 108.2(5) . . ?
C18 C17 C19 107.2(7) . . ?
C20 C17 C16 113.9(5) . . ?
C20 C17 C18 112.5(12) . . ?
C20 C17 C19 106.7(11) . . ?
Au C21 H21A 116.5 . . ?
Au C21 H21B 116.5 . . ?
C21 C21 Au 70.77(14) 4_575 . ?
C21 C21 H21A 116.5 4_575 . ?
C21 C21 H21B 116.5 4_575 . ?
H21A C21 H21B 113.5 . . ?
C5 B C5 104.8(3) . 4_575 ?
C5 B C11 111.8(2) 4_575 . ?
C5 B C11 111.8(2) . . ?
C5 B C13 110.1(2) . . ?
C5 B C13 110.1(2) 4_575 . ?
C11 B C13 108.2(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F4 C12 C7 114.3(4) 4_575 . ?
F4 C12 C7 114.3(4) . . ?
F4 C12 F4 94.3(7) . 4_575 ?
F5 C12 C7 115.2(7) . . ?
F5 C12 F4 108.4(5) . . ?
F5 C12 F4 108.4(5) . 4_575 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au N1 C1 C2 -178.8(3) . . . . ?
Au N1 C1 C6 3.8(5) . . . . ?
Au N1 C5 C4 -178.8(2) . . . . ?
Au N1 C5 B 3.1(3) . . . . ?
N1 C1 C2 C3 -2.1(6) . . . . ?
N1 C1 C6 F1 -53.7(6) . . . . ?
N1 C1 C6 F2 67.0(6) . . . . ?
N1 C1 C6 F3 -172.5(4) . . . . ?
N1 C5 B C5 64.4(4) . . . 4_575 ?
N1 C5 B C11 -174.3(3) . . . . ?
N1 C5 B C13 -53.9(4) . . . . ?
N2 C7 C8 C9 0.000(1) . . . . ?
N2 C7 C12 F4 53.5(5) . . . 4_575 ?
N2 C7 C12 F4 -53.5(5) . . . . ?
N2 C7 C12 F5 180.000(1) . . . . ?
N2 C11 B C5 58.6(2) . . . 4_575 ?
N2 C11 B C5 -58.6(2) . . . . ?
N2 C11 B C13 180.000(1) . . . . ?
C1 N1 C5 C4 2.2(4) . . . . ?
C1 N1 C5 B -175.9(3) . . . . ?
C1 C2 C3 C4 1.8(7) . . . . ?
C2 C1 C6 F1 128.8(4) . . . . ?
C2 C1 C6 F2 -110.6(5) . . . . ?
C2 C1 C6 F3 9.9(7) . . . . ?
C2 C3 C4 C5 0.5(6) . . . . ?
C3 C4 C5 N1 -2.5(5) . . . . ?
C3 C4 C5 B 175.4(3) . . . . ?
C4 C5 B C5 -113.5(3) . . . 4_575 ?
C4 C5 B C11 7.8(4) . . . . ?
C4 C5 B C13 128.1(3) . . . . ?
C5 N1 C1 C2 0.1(5) . . . . ?
C5 N1 C1 C6 -177.4(4) . . . . ?
C6 C1 C2 C3 175.3(5) . . . . ?
C7 N2 C11 C10 0.000(1) . . . . ?
C7 N2 C11 B 180.000(1) . . . . ?
C7 C8 C9 C10 0.000(1) . . . . ?
C8 C7 C12 F4 126.5(5) . . . . ?
C8 C7 C12 F4 -126.5(5) . . . 4_575 ?
C8 C7 C12 F5 0.000(1) . . . . ?
C8 C9 C10 C11 0.000(1) . . . . ?
C9 C10 C11 N2 0.000(1) . . . . ?
C9 C10 C11 B 180.000(1) . . . . ?
C10 C11 B C5 121.4(2) . . . . ?
C10 C11 B C5 -121.4(2) . . . 4_575 ?
C10 C11 B C13 0.000(1) . . . . ?
C11 N2 C7 C8 0.000(1) . . . . ?
C11 N2 C7 C12 180.000(1) . . . . ?
C13 C14 C15 C16 -0.5(6) . . . . ?
C14 C13 C14 C15 -1.1(7) 4_575 . . . ?
C14 C13 B C5 150.8(3) 4_575 . . . ?
C14 C13 B C5 35.7(5) 4_575 . . 4_575 ?
C14 C13 B C5 -35.7(5) . . . . ?
C14 C13 B C5 -150.8(3) . . . 4_575 ?
C14 C13 B C11 -86.8(3) 4_575 . . . ?
C14 C13 B C11 86.8(3) . . . . ?
C14 C15 C16 C15 2.1(7) . . . 4_575 ?
C14 C15 C16 C17 -179.5(4) . . . . ?
C15 C16 C17 C18 59.6(8) 4_575 . . . ?
C15 C16 C17 C18 -118.6(7) . . . . ?
C15 C16 C17 C19 -56.1(7) 4_575 . . . ?
C15 C16 C17 C19 125.6(6) . . . . ?
C15 C16 C17 C20 -174.5(12) 4_575 . . . ?
C15 C16 C17 C20 7.2(13) . . . . ?
B C13 C14 C15 -175.1(4) . . . . ?
C12 C7 C8 C9 180.000(1) . . . . ?

_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_hrd55_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2126168'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2021-12-03 deposited with the CCDC.	2021-12-27 downloaded from the CCDC.
;
_audit_creation_date             2021-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 Au B F9 N3'
_chemical_formula_sum            'C30 H26 Au B F9 N3'
_chemical_formula_weight         807.31
_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 0.0033 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'
Au Au -2.0133 8.8022 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.6594(4)
_cell_length_b                   10.3878(4)
_cell_length_c                   24.1447(8)
_cell_angle_alpha                90
_cell_angle_beta                 97.334(2)
_cell_angle_gamma                90
_cell_volume                     2900.37(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9633
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      36.28
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.747
_shelx_estimated_absorpt_T_min   0.457
_exptl_absorpt_coefficient_mu    5.157
_exptl_absorpt_correction_T_max  0.4383
_exptl_absorpt_correction_T_min  0.3478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0746 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.7935.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            53841
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.140
_diffrn_reflns_theta_min         2.838
_diffrn_ambient_temperature      100.00
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Photon II 7 CPAD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest Photon II 7'
_diffrn_measurement_method       '0.3° ω and φ scans'
_diffrn_radiation_collimation    '0.6 mm double-pinhole'
_diffrn_radiation_detector       'Photon II 7 CPAD'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'KFF MO-2KC-90'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8135
_reflns_number_total             11004
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.808
_refine_diff_density_min         -1.632
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       0.00039(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         11004
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0226
_refine_ls_restrained_S_all      1.012
_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)+8.9433P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0485
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15),
 C16(H16), C20(H20), C21(H21), C23(H23), C24(H24)
1.b Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_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
Au Au 0.29733(2) 0.24847(2) 0.42855(2) 0.01420(2) Uani 1 1 d . . . . .
F1 F 0.28237(15) -0.03701(19) 0.49659(7) 0.0368(4) Uani 1 1 d . . . . .
F2 F 0.11087(16) -0.08575(17) 0.51311(7) 0.0333(4) Uani 1 1 d . . . . .
F3 F 0.16255(15) 0.11226(17) 0.51187(6) 0.0297(4) Uani 1 1 d . . . . .
F4 F 0.15640(14) 0.40240(16) 0.50530(6) 0.0278(3) Uani 1 1 d . . . . .
F5 F 0.09605(15) 0.59770(17) 0.49345(7) 0.0318(4) Uani 1 1 d . . . . .
F6 F 0.26827(14) 0.54818(17) 0.47768(7) 0.0314(4) Uani 1 1 d . . . . .
F7 F -0.17374(15) 0.32168(17) 0.15060(9) 0.0400(5) Uani 1 1 d . . . . .
F8 F -0.15242(15) 0.1703(2) 0.09155(7) 0.0480(6) Uani 1 1 d . . . . .
F9 F -0.18156(13) 0.12557(15) 0.17495(7) 0.0249(3) Uani 1 1 d . . . . .
N1 N 0.17114(16) 0.09805(18) 0.39480(8) 0.0148(3) Uani 1 1 d . . . . .
N2 N 0.16398(16) 0.38129(18) 0.38719(8) 0.0143(3) Uani 1 1 d . . . . .
N3 N 0.03403(16) 0.21216(18) 0.21788(8) 0.0155(3) Uani 1 1 d . . . . .
C1 C 0.1291(2) 0.0033(2) 0.42483(10) 0.0180(4) Uani 1 1 d . . . . .
C2 C 0.0534(2) -0.0898(2) 0.40194(10) 0.0217(5) Uani 1 1 d . . . . .
H2 H 0.024913 -0.154257 0.424525 0.026 Uiso 1 1 calc R U . . .
C3 C 0.0202(2) -0.0861(2) 0.34471(10) 0.0209(4) Uani 1 1 d . . . . .
H3 H -0.030368 -0.149760 0.327056 0.025 Uiso 1 1 calc R U . . .
C4 C 0.06164(19) 0.0111(2) 0.31370(9) 0.0171(4) Uani 1 1 d . . . . .
H4 H 0.038442 0.014188 0.274550 0.020 Uiso 1 1 calc R U . . .
C5 C 0.13732(18) 0.1056(2) 0.33879(9) 0.0143(4) Uani 1 1 d . . . . .
C6 C 0.1710(2) -0.0008(3) 0.48646(11) 0.0250(5) Uani 1 1 d . . . . .
C7 C 0.1135(2) 0.4783(2) 0.41217(9) 0.0170(4) Uani 1 1 d . . . . .
C8 C 0.0270(2) 0.5538(2) 0.38469(10) 0.0204(4) Uani 1 1 d . . . . .
H8 H -0.009276 0.618932 0.403911 0.025 Uiso 1 1 calc R U . . .
C9 C -0.0057(2) 0.5319(2) 0.32813(10) 0.0200(4) Uani 1 1 d . . . . .
H9 H -0.063208 0.583873 0.307596 0.024 Uiso 1 1 calc R U . . .
C10 C 0.0466(2) 0.4336(2) 0.30218(10) 0.0177(4) Uani 1 1 d . . . . .
H10 H 0.025099 0.419115 0.263396 0.021 Uiso 1 1 calc R U . . .
C11 C 0.13056(18) 0.3547(2) 0.33175(9) 0.0138(4) Uani 1 1 d . . . . .
C12 C 0.1586(2) 0.5056(3) 0.47233(11) 0.0231(5) Uani 1 1 d . . . . .
C13 C 0.0033(2) 0.2081(2) 0.16244(9) 0.0169(4) Uani 1 1 d . . . . .
C14 C 0.0790(2) 0.2101(3) 0.12298(10) 0.0220(5) Uani 1 1 d . . . . .
H14 H 0.052286 0.206384 0.084159 0.026 Uiso 1 1 calc R U . . .
C15 C 0.1956(2) 0.2179(3) 0.14250(10) 0.0234(5) Uani 1 1 d . . . . .
H15 H 0.251364 0.220576 0.117066 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2302(2) 0.2216(2) 0.19957(9) 0.0191(4) Uani 1 1 d . . . . .
H16 H 0.310284 0.226228 0.213128 0.023 Uiso 1 1 calc R U . . .
C17 C 0.14850(18) 0.2187(2) 0.23775(9) 0.0150(4) Uani 1 1 d . . . . .
C18 C -0.1254(2) 0.2063(2) 0.14464(10) 0.0217(4) Uani 1 1 d . . . . .
C19 C 0.32734(18) 0.2302(2) 0.31727(8) 0.0144(4) Uani 1 1 d . . . . .
C20 C 0.39312(19) 0.1169(2) 0.32270(9) 0.0161(4) Uani 1 1 d . . . . .
H20 H 0.354204 0.036587 0.322630 0.019 Uiso 1 1 calc R U . . .
C21 C 0.51409(19) 0.1180(2) 0.32822(10) 0.0170(4) Uani 1 1 d . . . . .
H21 H 0.555257 0.038872 0.331961 0.020 Uiso 1 1 calc R U . . .
C22 C 0.57517(17) 0.2338(2) 0.32829(9) 0.0158(4) Uani 1 1 d . . . . .
C23 C 0.51063(19) 0.3474(2) 0.32245(10) 0.0170(4) Uani 1 1 d . . . . .
H23 H 0.549652 0.427616 0.322244 0.020 Uiso 1 1 calc R U . . .
C24 C 0.39028(19) 0.3454(2) 0.31692(9) 0.0156(4) Uani 1 1 d . . . . .
H24 H 0.349399 0.424681 0.312770 0.019 Uiso 1 1 calc R U . . .
C25 C 0.70743(17) 0.2405(2) 0.33345(10) 0.0186(4) Uani 1 1 d . . . . .
C26 C 0.7421(2) 0.3082(3) 0.28173(11) 0.0276(5) Uani 1 1 d . . . . .
H26A H 0.709447 0.261503 0.248098 0.041 Uiso 1 1 calc R U . . .
H26B H 0.826569 0.309830 0.283852 0.041 Uiso 1 1 calc R U . . .
H26C H 0.712399 0.396549 0.280146 0.041 Uiso 1 1 calc R U . . .
C27 C 0.7633(2) 0.1062(3) 0.33773(15) 0.0328(6) Uani 1 1 d . . . . .
H27A H 0.740858 0.061058 0.370333 0.049 Uiso 1 1 calc R U . . .
H27B H 0.847670 0.114959 0.341727 0.049 Uiso 1 1 calc R U . . .
H27C H 0.737087 0.056874 0.303869 0.049 Uiso 1 1 calc R U . . .
C28 C 0.7536(2) 0.3156(3) 0.38632(10) 0.0234(5) Uani 1 1 d . . . . .
H28A H 0.721887 0.403042 0.383943 0.035 Uiso 1 1 calc R U . . .
H28B H 0.838162 0.319565 0.389695 0.035 Uiso 1 1 calc R U . . .
H28C H 0.730179 0.272025 0.419095 0.035 Uiso 1 1 calc R U . . .
C29 C 0.4548(2) 0.1908(3) 0.47458(11) 0.0253(5) Uani 1 1 d . . . . .
H29A H 0.435(3) 0.153(3) 0.5088(13) 0.023(8) Uiso 1 1 d . . . . .
H29B H 0.500(3) 0.140(3) 0.4529(13) 0.026(8) Uiso 1 1 d . . . . .
C30 C 0.4523(2) 0.3250(3) 0.46967(11) 0.0236(5) Uani 1 1 d . . . . .
H30A H 0.436(3) 0.380(3) 0.4999(13) 0.026(8) Uiso 1 1 d . . . . .
H30B H 0.491(3) 0.368(3) 0.4425(14) 0.033(9) Uiso 1 1 d . . . . .
B B 0.1872(2) 0.2271(2) 0.30545(10) 0.0142(4) 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
Au N1 2.2280(19) . ?
Au N2 2.2185(19) . ?
Au C29 2.108(2) . ?
Au C30 2.104(2) . ?
F1 C6 1.344(3) . ?
F2 C6 1.341(3) . ?
F3 C6 1.335(3) . ?
F4 C12 1.337(3) . ?
F5 C12 1.342(3) . ?
F6 C12 1.344(3) . ?
F7 C18 1.340(3) . ?
F8 C18 1.334(3) . ?
F9 C18 1.338(3) . ?
N1 C1 1.351(3) . ?
N1 C5 1.362(3) . ?
N2 C7 1.348(3) . ?
N2 C11 1.374(3) . ?
N3 C13 1.341(3) . ?
N3 C17 1.361(3) . ?
C1 C2 1.376(3) . ?
C1 C6 1.506(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.381(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.404(3) . ?
C5 B 1.643(3) . ?
C7 C8 1.379(3) . ?
C7 C12 1.507(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(3) . ?
C11 B 1.644(3) . ?
C13 C14 1.379(3) . ?
C13 C18 1.507(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.408(3) . ?
C17 B 1.642(3) . ?
C19 C20 1.401(3) . ?
C19 C24 1.405(3) . ?
C19 B 1.623(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.400(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(3) . ?
C22 C23 1.396(3) . ?
C22 C25 1.533(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.532(4) . ?
C25 C27 1.538(4) . ?
C25 C28 1.534(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.97(3) . ?
C29 H29B 0.95(3) . ?
C29 C30 1.399(4) . ?
C30 H30A 0.97(3) . ?
C30 H30B 0.95(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Au N1 83.07(7) . . ?
C29 Au N1 118.93(10) . . ?
C29 Au N2 157.99(10) . . ?
C30 Au N1 157.68(9) . . ?
C30 Au N2 119.19(9) . . ?
C30 Au C29 38.80(11) . . ?
C1 N1 Au 125.63(15) . . ?
C1 N1 C5 119.7(2) . . ?
C5 N1 Au 114.63(15) . . ?
C7 N2 Au 125.78(15) . . ?
C7 N2 C11 120.03(19) . . ?
C11 N2 Au 114.15(14) . . ?
C13 N3 C17 118.57(19) . . ?
N1 C1 C2 123.7(2) . . ?
N1 C1 C6 117.2(2) . . ?
C2 C1 C6 119.2(2) . . ?
C1 C2 H2 121.2 . . ?
C1 C2 C3 117.6(2) . . ?
C3 C2 H2 121.2 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(2) . . ?
C5 C4 H4 119.3 . . ?
N1 C5 C4 118.3(2) . . ?
N1 C5 B 117.07(18) . . ?
C4 C5 B 124.59(19) . . ?
F1 C6 C1 111.8(2) . . ?
F2 C6 F1 106.3(2) . . ?
F2 C6 C1 111.6(2) . . ?
F3 C6 F1 106.8(2) . . ?
F3 C6 F2 106.5(2) . . ?
F3 C6 C1 113.3(2) . . ?
N2 C7 C8 123.0(2) . . ?
N2 C7 C12 116.9(2) . . ?
C8 C7 C12 120.1(2) . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.2(2) . . ?
C9 C8 H8 120.9 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.1(2) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.5(2) . . ?
C11 C10 H10 119.3 . . ?
N2 C11 C10 118.2(2) . . ?
N2 C11 B 117.40(18) . . ?
C10 C11 B 124.33(19) . . ?
F4 C12 F5 107.0(2) . . ?
F4 C12 F6 107.3(2) . . ?
F4 C12 C7 113.1(2) . . ?
F5 C12 F6 106.6(2) . . ?
F5 C12 C7 111.1(2) . . ?
F6 C12 C7 111.4(2) . . ?
N3 C13 C14 125.2(2) . . ?
N3 C13 C18 114.5(2) . . ?
C14 C13 C18 120.3(2) . . ?
C13 C14 H14 121.5 . . ?
C13 C14 C15 117.0(2) . . ?
C15 C14 H14 121.5 . . ?
C14 C15 H15 120.4 . . ?
C14 C15 C16 119.3(2) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
N3 C17 C16 119.04(19) . . ?
N3 C17 B 119.08(18) . . ?
C16 C17 B 121.86(19) . . ?
F7 C18 C13 112.1(2) . . ?
F8 C18 F7 107.7(2) . . ?
F8 C18 F9 106.1(2) . . ?
F8 C18 C13 112.5(2) . . ?
F9 C18 F7 105.1(2) . . ?
F9 C18 C13 113.0(2) . . ?
C20 C19 C24 115.84(19) . . ?
C20 C19 B 121.78(19) . . ?
C24 C19 B 122.06(19) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.4(2) . . ?
C21 C20 H20 118.8 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.9(2) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C25 123.1(2) . . ?
C23 C22 C21 117.32(19) . . ?
C23 C22 C25 119.6(2) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(2) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 H24 118.9 . . ?
C23 C24 C19 122.2(2) . . ?
C23 C24 H24 118.9 . . ?
C22 C25 C27 112.2(2) . . ?
C22 C25 C28 109.44(18) . . ?
C26 C25 C22 108.77(19) . . ?
C26 C25 C27 108.5(2) . . ?
C26 C25 C28 110.1(2) . . ?
C28 C25 C27 107.7(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Au C29 H29A 106.5(18) . . ?
Au C29 H29B 111.8(19) . . ?
H29A C29 H29B 117(3) . . ?
C30 C29 Au 70.45(15) . . ?
C30 C29 H29A 118.3(19) . . ?
C30 C29 H29B 121(2) . . ?
Au C30 H30A 109.8(19) . . ?
Au C30 H30B 108(2) . . ?
C29 C30 Au 70.75(16) . . ?
C29 C30 H30A 122.0(19) . . ?
C29 C30 H30B 121(2) . . ?
H30A C30 H30B 114(3) . . ?
C5 B C11 104.23(16) . . ?
C17 B C5 112.17(17) . . ?
C17 B C11 110.79(17) . . ?
C19 B C5 109.89(17) . . ?
C19 B C11 111.17(17) . . ?
C19 B C17 108.58(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au N1 C1 C2 -178.23(18) . . . . ?
Au N1 C1 C6 0.1(3) . . . . ?
Au N1 C5 C4 177.34(15) . . . . ?
Au N1 C5 B -3.6(2) . . . . ?
Au N2 C7 C8 -176.81(18) . . . . ?
Au N2 C7 C12 5.3(3) . . . . ?
Au N2 C11 C10 179.96(16) . . . . ?
Au N2 C11 B 3.2(2) . . . . ?
N1 C1 C2 C3 0.9(4) . . . . ?
N1 C1 C6 F1 -70.4(3) . . . . ?
N1 C1 C6 F2 170.6(2) . . . . ?
N1 C1 C6 F3 50.3(3) . . . . ?
N1 C5 B C11 -64.7(2) . . . . ?
N1 C5 B C17 175.43(18) . . . . ?
N1 C5 B C19 54.5(2) . . . . ?
N2 C7 C8 C9 -2.9(4) . . . . ?
N2 C7 C12 F4 -55.2(3) . . . . ?
N2 C7 C12 F5 -175.6(2) . . . . ?
N2 C7 C12 F6 65.7(3) . . . . ?
N2 C11 B C5 65.1(2) . . . . ?
N2 C11 B C17 -174.06(18) . . . . ?
N2 C11 B C19 -53.2(2) . . . . ?
N3 C13 C14 C15 -0.5(4) . . . . ?
N3 C13 C18 F7 74.3(3) . . . . ?
N3 C13 C18 F8 -164.3(2) . . . . ?
N3 C13 C18 F9 -44.2(3) . . . . ?
N3 C17 B C5 57.0(3) . . . . ?
N3 C17 B C11 -59.0(3) . . . . ?
N3 C17 B C19 178.60(19) . . . . ?
C1 N1 C5 C4 -1.9(3) . . . . ?
C1 N1 C5 B 177.23(19) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
C2 C1 C6 F1 108.0(3) . . . . ?
C2 C1 C6 F2 -11.0(3) . . . . ?
C2 C1 C6 F3 -131.3(2) . . . . ?
C2 C3 C4 C5 0.6(4) . . . . ?
C3 C4 C5 N1 1.2(3) . . . . ?
C3 C4 C5 B -177.9(2) . . . . ?
C4 C5 B C11 114.4(2) . . . . ?
C4 C5 B C17 -5.5(3) . . . . ?
C4 C5 B C19 -126.4(2) . . . . ?
C5 N1 C1 C2 0.9(3) . . . . ?
C5 N1 C1 C6 179.2(2) . . . . ?
C6 C1 C2 C3 -177.4(2) . . . . ?
C7 N2 C11 C10 2.2(3) . . . . ?
C7 N2 C11 B -174.57(19) . . . . ?
C7 C8 C9 C10 2.0(4) . . . . ?
C8 C7 C12 F4 126.8(2) . . . . ?
C8 C7 C12 F5 6.5(3) . . . . ?
C8 C7 C12 F6 -112.2(3) . . . . ?
C8 C9 C10 C11 0.8(4) . . . . ?
C9 C10 C11 N2 -2.9(3) . . . . ?
C9 C10 C11 B 173.6(2) . . . . ?
C10 C11 B C5 -111.4(2) . . . . ?
C10 C11 B C17 9.4(3) . . . . ?
C10 C11 B C19 130.2(2) . . . . ?
C11 N2 C7 C8 0.7(3) . . . . ?
C11 N2 C7 C12 -177.2(2) . . . . ?
C12 C7 C8 C9 175.0(2) . . . . ?
C13 N3 C17 C16 0.3(3) . . . . ?
C13 N3 C17 B 178.6(2) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
C14 C13 C18 F7 -103.5(3) . . . . ?
C14 C13 C18 F8 18.0(3) . . . . ?
C14 C13 C18 F9 138.1(2) . . . . ?
C14 C15 C16 C17 -0.5(4) . . . . ?
C15 C16 C17 N3 0.0(4) . . . . ?
C15 C16 C17 B -178.2(2) . . . . ?
C16 C17 B C5 -124.9(2) . . . . ?
C16 C17 B C11 119.1(2) . . . . ?
C16 C17 B C19 -3.2(3) . . . . ?
C17 N3 C13 C14 -0.1(4) . . . . ?
C17 N3 C13 C18 -177.7(2) . . . . ?
C18 C13 C14 C15 177.0(2) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C20 C19 C24 C23 -0.9(3) . . . . ?
C20 C19 B C5 36.0(3) . . . . ?
C20 C19 B C11 150.88(19) . . . . ?
C20 C19 B C17 -87.0(2) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C20 C21 C22 C25 -179.2(2) . . . . ?
C21 C22 C23 C24 0.2(3) . . . . ?
C21 C22 C25 C26 120.8(2) . . . . ?
C21 C22 C25 C27 0.7(3) . . . . ?
C21 C22 C25 C28 -118.9(2) . . . . ?
C22 C23 C24 C19 0.4(3) . . . . ?
C23 C22 C25 C26 -58.2(3) . . . . ?
C23 C22 C25 C27 -178.3(2) . . . . ?
C23 C22 C25 C28 62.2(3) . . . . ?
C24 C19 C20 C21 0.9(3) . . . . ?
C24 C19 B C5 -150.71(19) . . . . ?
C24 C19 B C11 -35.8(3) . . . . ?
C24 C19 B C17 86.3(2) . . . . ?
C25 C22 C23 C24 179.2(2) . . . . ?
B C19 C20 C21 174.5(2) . . . . ?
B C19 C24 C23 -174.6(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
