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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_dias528s
_database_code_depnum_ccdc_archive 'CCDC 2045804'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2020-11-22 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;
_audit_creation_date             2020-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_vrf_PLAT973_dias528s            
;
PROBLEM: Check Calcd Positive Resid. Density on        Au       1.70 eA-3  
RESPONSE: Minor residual density near Au not unusual
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C47 H38 Au B N6, C H2 Cl2'
_chemical_formula_sum            'C48 H40 Au B Cl2 N6'
_chemical_formula_weight         979.53
_chemical_absolute_configuration ?
_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'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   13.1586(7)
_cell_length_b                   17.0373(10)
_cell_length_c                   18.2948(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4101.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9282
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.39
_shelx_estimated_absorpt_T_max   0.682
_shelx_estimated_absorpt_T_min   0.551
_exptl_absorpt_coefficient_mu    3.760
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2007/4 (Bruker,2007/4) was used for absorption correction. wR2(int) was 0.0977 before and 0.0753 after correction. The Ratio of minimum to maximum transmission is 0.8393. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.11
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            36358
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.270
_diffrn_reflns_theta_min         2.226
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                9625
_reflns_number_total             10115
_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 v7.46A (Bruker, 2008)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.46A (Bruker, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.493
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Flack x determined using 4073 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.016
_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)+(0.0071P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0537
_refine_ls_wR_factor_ref         0.0545
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 B(H)
2.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32), C35(H35),
 C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45)
;
_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 1.04036(2) 0.62955(2) 0.21697(2) 0.01419(5) Uani 1 1 d . . . . .
N1 N 0.8357(3) 0.6652(2) 0.1394(2) 0.0117(7) Uani 1 1 d . . . . .
N2 N 0.9101(3) 0.6093(2) 0.14605(19) 0.0131(7) Uani 1 1 d . . . . .
N3 N 0.8348(3) 0.68889(19) 0.2755(2) 0.0117(7) Uani 1 1 d . . . . .
N4 N 0.9287(3) 0.6680(2) 0.29986(19) 0.0141(8) Uani 1 1 d . . . . .
N5 N 0.8928(3) 0.7985(2) 0.18925(19) 0.0118(7) Uani 1 1 d . . . . .
N6 N 0.9948(3) 0.7882(2) 0.17828(19) 0.0126(7) Uani 1 1 d . . . . .
B B 0.8203(4) 0.7287(3) 0.1991(2) 0.0111(9) Uani 1 1 d . . . . .
H H 0.748873 0.748508 0.195803 0.013 Uiso 1 1 calc R . . . .
C1 C 0.8954(3) 0.5573(2) 0.0913(2) 0.0117(9) Uani 1 1 d . . . . .
C2 C 0.8121(3) 0.5800(2) 0.0496(2) 0.0132(9) Uani 1 1 d . . . . .
H2 H 0.785436 0.553778 0.007960 0.016 Uiso 1 1 calc R . . . .
C3 C 0.7761(3) 0.6478(2) 0.0806(2) 0.0122(9) Uani 1 1 d . . . . .
C4 C 0.9587(4) 0.4867(2) 0.0822(2) 0.0128(8) Uani 1 1 d . . . . .
C5 C 0.9936(3) 0.4434(3) 0.1418(2) 0.0152(9) Uani 1 1 d . . . . .
H5 H 0.982146 0.462107 0.189984 0.018 Uiso 1 1 calc R . . . .
C6 C 1.0449(3) 0.3731(3) 0.1313(2) 0.0192(8) Uani 1 1 d . . . . .
H6 H 1.067962 0.343862 0.172257 0.023 Uiso 1 1 calc R . . . .
C7 C 1.0625(4) 0.3454(3) 0.0612(3) 0.0210(11) Uani 1 1 d . . . . .
H7 H 1.097456 0.297201 0.054155 0.025 Uiso 1 1 calc R . . . .
C8 C 1.0289(4) 0.3881(3) 0.0016(2) 0.0213(10) Uani 1 1 d . . . . .
H8 H 1.041131 0.369250 -0.046517 0.026 Uiso 1 1 calc R . . . .
C9 C 0.9776(4) 0.4581(2) 0.0117(2) 0.0171(10) Uani 1 1 d . . . . .
H9 H 0.954917 0.487115 -0.029603 0.021 Uiso 1 1 calc R . . . .
C10 C 0.6875(3) 0.6951(3) 0.0571(2) 0.0131(9) Uani 1 1 d . . . . .
C11 C 0.6916(4) 0.7765(3) 0.0516(2) 0.0169(9) Uani 1 1 d . . . . .
H11 H 0.751702 0.803738 0.065240 0.020 Uiso 1 1 calc R . . . .
C12 C 0.6075(4) 0.8181(3) 0.0259(3) 0.0217(10) Uani 1 1 d . . . . .
H12 H 0.610153 0.873715 0.022833 0.026 Uiso 1 1 calc R . . . .
C13 C 0.5201(4) 0.7788(3) 0.0050(3) 0.0233(11) Uani 1 1 d . . . . .
H13 H 0.463344 0.807400 -0.012882 0.028 Uiso 1 1 calc R . . . .
C14 C 0.5157(3) 0.6971(3) 0.0103(2) 0.0207(10) Uani 1 1 d . . . . .
H14 H 0.455832 0.669780 -0.003720 0.025 Uiso 1 1 calc R . . . .
C15 C 0.5987(3) 0.6564(3) 0.0360(2) 0.0174(9) Uani 1 1 d . . . . .
H15 H 0.595579 0.600840 0.039341 0.021 Uiso 1 1 calc R . . . .
C16 C 0.9185(3) 0.6452(2) 0.3703(2) 0.0142(9) Uani 1 1 d . . . . .
C17 C 0.8168(3) 0.6524(2) 0.3905(2) 0.0144(9) Uani 1 1 d . . . . .
H17 H 0.788081 0.640926 0.436960 0.017 Uiso 1 1 calc R . . . .
C18 C 0.7665(3) 0.6796(2) 0.3299(2) 0.0141(9) Uani 1 1 d . . . . .
C19 C 1.0061(3) 0.6227(3) 0.4161(2) 0.0151(8) Uani 1 1 d . . . . .
C20 C 1.1004(4) 0.6600(3) 0.4098(3) 0.0182(10) Uani 1 1 d . . . . .
H20 H 1.109632 0.700029 0.374268 0.022 Uiso 1 1 calc R . . . .
C21 C 1.1808(4) 0.6389(3) 0.4550(3) 0.0219(10) Uani 1 1 d . . . . .
H21 H 1.244613 0.664393 0.450001 0.026 Uiso 1 1 calc R . . . .
C22 C 1.1684(4) 0.5812(3) 0.5069(3) 0.0243(11) Uani 1 1 d . . . . .
H22 H 1.223673 0.567018 0.537539 0.029 Uiso 1 1 calc R . . . .
C23 C 1.0749(4) 0.5436(3) 0.5145(3) 0.0235(11) Uani 1 1 d . . . . .
H23 H 1.066406 0.503849 0.550451 0.028 Uiso 1 1 calc R . . . .
C24 C 0.9941(4) 0.5643(3) 0.4694(2) 0.0190(10) Uani 1 1 d . . . . .
H24 H 0.930403 0.538745 0.474811 0.023 Uiso 1 1 calc R . . . .
C25 C 0.6561(3) 0.6969(2) 0.3223(2) 0.0145(9) Uani 1 1 d . . . . .
C26 C 0.5995(4) 0.6684(3) 0.2640(2) 0.0179(10) Uani 1 1 d . . . . .
H26 H 0.631223 0.637237 0.227439 0.022 Uiso 1 1 calc R . . . .
C27 C 0.4960(4) 0.6854(3) 0.2589(3) 0.0237(11) Uani 1 1 d . . . . .
H27 H 0.457248 0.665734 0.219077 0.028 Uiso 1 1 calc R . . . .
C28 C 0.4500(4) 0.7307(3) 0.3118(3) 0.0254(11) Uani 1 1 d . . . . .
H28 H 0.379815 0.742903 0.307614 0.030 Uiso 1 1 calc R . . . .
C29 C 0.5045(4) 0.7587(3) 0.3708(3) 0.0243(11) Uani 1 1 d . . . . .
H29 H 0.471944 0.789244 0.407357 0.029 Uiso 1 1 calc R . . . .
C30 C 0.6081(4) 0.7415(3) 0.3761(3) 0.0202(10) Uani 1 1 d . . . . .
H30 H 0.646126 0.760375 0.416598 0.024 Uiso 1 1 calc R . . . .
C31 C 1.0340(3) 0.8595(2) 0.1673(2) 0.0133(8) Uani 1 1 d . . . . .
C32 C 0.9574(4) 0.9169(2) 0.1701(2) 0.0149(8) Uani 1 1 d . . . . .
H32 H 0.964853 0.971944 0.163637 0.018 Uiso 1 1 calc R . . . .
C33 C 0.8691(3) 0.8763(3) 0.1844(2) 0.0138(8) Uani 1 1 d . . . . .
C34 C 1.1435(3) 0.8705(3) 0.1563(2) 0.0142(8) Uani 1 1 d . . . . .
C35 C 1.2064(4) 0.8067(3) 0.1397(2) 0.0171(9) Uani 1 1 d . . . . .
H35 H 1.177338 0.756096 0.133302 0.021 Uiso 1 1 calc R . . . .
C36 C 1.3100(4) 0.8162(3) 0.1325(2) 0.0181(10) Uani 1 1 d . . . . .
H36 H 1.351498 0.772064 0.121657 0.022 Uiso 1 1 calc R . . . .
C37 C 1.3542(3) 0.8894(3) 0.1409(2) 0.0193(10) Uani 1 1 d . . . . .
H37 H 1.425792 0.895401 0.136950 0.023 Uiso 1 1 calc R . . . .
C38 C 1.2929(4) 0.9539(3) 0.1552(3) 0.0201(10) Uani 1 1 d . . . . .
H38 H 1.322360 1.004562 0.159943 0.024 Uiso 1 1 calc R . . . .
C39 C 1.1887(3) 0.9447(3) 0.1625(2) 0.0157(9) Uani 1 1 d . . . . .
H39 H 1.147349 0.989252 0.171939 0.019 Uiso 1 1 calc R . . . .
C40 C 0.7663(3) 0.9096(2) 0.1968(2) 0.0135(9) Uani 1 1 d . . . . .
C41 C 0.7100(3) 0.8916(3) 0.2590(2) 0.0173(9) Uani 1 1 d . . . . .
H41 H 0.735857 0.855205 0.293678 0.021 Uiso 1 1 calc R . . . .
C42 C 0.6159(4) 0.9270(3) 0.2704(3) 0.0206(10) Uani 1 1 d . . . . .
H42 H 0.577214 0.914057 0.312603 0.025 Uiso 1 1 calc R . . . .
C43 C 0.5784(3) 0.9807(3) 0.2206(3) 0.0228(10) Uani 1 1 d . . . . .
H43 H 0.514399 1.004929 0.228856 0.027 Uiso 1 1 calc R . . . .
C44 C 0.6338(4) 0.9991(3) 0.1592(3) 0.0246(11) Uani 1 1 d . . . . .
H44 H 0.607922 1.036121 0.125058 0.029 Uiso 1 1 calc R . . . .
C45 C 0.7273(4) 0.9638(3) 0.1468(3) 0.0185(10) Uani 1 1 d . . . . .
H45 H 0.764971 0.976546 0.104153 0.022 Uiso 1 1 calc R . . . .
C46 C 1.1799(4) 0.5925(3) 0.1732(3) 0.0238(11) Uani 1 1 d . . . . .
H46A H 1.190671 0.535152 0.169404 0.029 Uiso 1 1 calc R . . . .
H46B H 1.206052 0.622353 0.130763 0.029 Uiso 1 1 calc R . . . .
C47 C 1.1944(3) 0.6266(3) 0.2428(2) 0.0224(10) Uani 1 1 d . . . . .
H47A H 1.230138 0.677669 0.244091 0.027 Uiso 1 1 calc R . . . .
H47B H 1.214773 0.590558 0.282692 0.027 Uiso 1 1 calc R . . . .
C48 C 0.2686(4) 0.9040(3) 0.3334(3) 0.0237(11) Uani 1 1 d . . . . .
H48A H 0.284357 0.871810 0.289744 0.028 Uiso 1 1 calc R . . . .
H48B H 0.206594 0.934839 0.322652 0.028 Uiso 1 1 calc R . . . .
Cl1 Cl 0.24466(10) 0.84108(8) 0.40858(7) 0.0284(3) Uani 1 1 d . . . . .
Cl2 Cl 0.36976(10) 0.96824(8) 0.35031(8) 0.0311(3) 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 N2 2.177(4) . ?
Au N4 2.211(3) . ?
Au C46 2.100(5) . ?
Au C47 2.082(4) . ?
N1 N2 1.372(5) . ?
N1 B 1.550(6) . ?
N1 C3 1.365(5) . ?
N2 C1 1.351(5) . ?
N3 N4 1.361(5) . ?
N3 B 1.564(5) . ?
N3 C18 1.351(5) . ?
N4 C16 1.353(5) . ?
N5 N6 1.368(5) . ?
N5 B 1.536(6) . ?
N5 C33 1.365(6) . ?
N6 C31 1.336(5) . ?
B H 1.0000 . ?
C1 C2 1.391(6) . ?
C1 C4 1.473(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.371(6) . ?
C3 C10 1.481(6) . ?
C4 C5 1.394(6) . ?
C4 C9 1.402(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.385(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(6) . ?
C10 C15 1.396(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.396(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.398(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.376(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(6) . ?
C16 C19 1.475(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(6) . ?
C18 C25 1.488(6) . ?
C19 C20 1.400(6) . ?
C19 C24 1.401(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.391(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(6) . ?
C25 C30 1.395(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.398(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.406(6) . ?
C31 C34 1.467(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(6) . ?
C33 C40 1.485(6) . ?
C34 C35 1.400(6) . ?
C34 C39 1.401(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.379(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(6) . ?
C40 C45 1.398(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(7) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.413(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 Cl1 1.772(5) . ?
C48 Cl2 1.752(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Au N4 86.12(13) . . ?
C46 Au N2 114.40(17) . . ?
C46 Au N4 158.71(17) . . ?
C47 Au N2 153.88(16) . . ?
C47 Au N4 119.91(16) . . ?
C47 Au C46 39.49(18) . . ?
N2 N1 B 121.0(3) . . ?
C3 N1 N2 109.2(3) . . ?
C3 N1 B 129.2(4) . . ?
N1 N2 Au 120.3(3) . . ?
C1 N2 Au 131.2(3) . . ?
C1 N2 N1 106.7(3) . . ?
N4 N3 B 121.1(3) . . ?
C18 N3 N4 109.4(3) . . ?
C18 N3 B 128.9(4) . . ?
N3 N4 Au 117.1(3) . . ?
C16 N4 Au 129.4(3) . . ?
C16 N4 N3 107.3(3) . . ?
N6 N5 B 121.9(3) . . ?
C33 N5 N6 109.8(4) . . ?
C33 N5 B 128.1(4) . . ?
C31 N6 N5 106.6(4) . . ?
N1 B N3 108.1(3) . . ?
N1 B H 108.4 . . ?
N3 B H 108.4 . . ?
N5 B N1 112.1(3) . . ?
N5 B N3 111.4(3) . . ?
N5 B H 108.4 . . ?
N2 C1 C2 109.8(4) . . ?
N2 C1 C4 122.6(4) . . ?
C2 C1 C4 127.6(4) . . ?
C1 C2 H2 126.9 . . ?
C3 C2 C1 106.2(4) . . ?
C3 C2 H2 126.9 . . ?
N1 C3 C2 108.1(4) . . ?
N1 C3 C10 124.2(4) . . ?
C2 C3 C10 127.7(4) . . ?
C5 C4 C1 122.0(4) . . ?
C5 C4 C9 118.5(4) . . ?
C9 C4 C1 119.2(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.6(4) . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C3 122.2(4) . . ?
C11 C10 C15 118.9(4) . . ?
C15 C10 C3 118.8(4) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C10 C15 H15 119.3 . . ?
C14 C15 C10 121.4(4) . . ?
C14 C15 H15 119.3 . . ?
N4 C16 C17 108.8(4) . . ?
N4 C16 C19 122.6(4) . . ?
C17 C16 C19 128.5(4) . . ?
C16 C17 H17 126.9 . . ?
C18 C17 C16 106.2(4) . . ?
C18 C17 H17 126.9 . . ?
N3 C18 C17 108.3(4) . . ?
N3 C18 C25 123.8(4) . . ?
C17 C18 C25 127.9(4) . . ?
C20 C19 C16 121.8(4) . . ?
C20 C19 C24 118.6(4) . . ?
C24 C19 C16 119.5(4) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 C19 120.5(4) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(5) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.5(4) . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C18 121.8(4) . . ?
C26 C25 C30 119.3(4) . . ?
C30 C25 C18 118.9(4) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.1(5) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(5) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(5) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.3(5) . . ?
C30 C29 H29 120.4 . . ?
C25 C30 C29 120.4(5) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
N6 C31 C32 110.5(4) . . ?
N6 C31 C34 121.1(4) . . ?
C32 C31 C34 128.4(4) . . ?
C31 C32 H32 127.4 . . ?
C33 C32 C31 105.2(4) . . ?
C33 C32 H32 127.4 . . ?
N5 C33 C32 107.9(4) . . ?
N5 C33 C40 124.7(4) . . ?
C32 C33 C40 127.3(4) . . ?
C35 C34 C31 120.7(4) . . ?
C35 C34 C39 117.9(4) . . ?
C39 C34 C31 121.4(4) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 H35 119.6 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.7(4) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.3(4) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
C34 C39 H39 119.5 . . ?
C38 C39 C34 120.9(4) . . ?
C38 C39 H39 119.5 . . ?
C41 C40 C33 121.7(4) . . ?
C41 C40 C45 119.0(4) . . ?
C45 C40 C33 119.1(4) . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.0(4) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.3(5) . . ?
C43 C42 H42 119.9 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(4) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.4(5) . . ?
C44 C45 H45 119.8 . . ?
Au C46 H46A 116.7 . . ?
Au C46 H46B 116.7 . . ?
H46A C46 H46B 113.7 . . ?
C47 C46 Au 69.6(3) . . ?
C47 C46 H46A 116.7 . . ?
C47 C46 H46B 116.7 . . ?
Au C47 H47A 116.5 . . ?
Au C47 H47B 116.5 . . ?
C46 C47 Au 70.9(3) . . ?
C46 C47 H47A 116.5 . . ?
C46 C47 H47B 116.5 . . ?
H47A C47 H47B 113.5 . . ?
H48A C48 H48B 107.9 . . ?
Cl1 C48 H48A 109.2 . . ?
Cl1 C48 H48B 109.2 . . ?
Cl2 C48 H48A 109.2 . . ?
Cl2 C48 H48B 109.2 . . ?
Cl2 C48 Cl1 112.1(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_dias482m_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2045805'
loop_
_audit_author_name
_audit_author_address
'Rasika Dias'
;The University of Texas at Arlington
United States of America
;
_audit_update_record             
;
2020-11-22 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;
_audit_creation_date             2020-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_vrf_PLAT971_dias482m_0m_a       
;
PROBLEM: Check Calcd Resid. Dens.  0.92A   From Au              3.47 eA-3  
RESPONSE: This residual electron density very near gold is not unusual
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C35 H62 Au B N6'
_chemical_formula_sum            'C35 H62 Au B N6'
_chemical_formula_weight         774.68
_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'
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                   10.485(2)
_cell_length_b                   10.623(2)
_cell_length_c                   18.198(4)
_cell_angle_alpha                104.587(3)
_cell_angle_beta                 92.945(3)
_cell_angle_gamma                102.963(3)
_cell_volume                     1899.2(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.800
_shelx_estimated_absorpt_T_min   0.524
_exptl_absorpt_coefficient_mu    3.903
_exptl_absorpt_correction_T_max  0.0818
_exptl_absorpt_correction_T_min  0.0445
_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 0.0273 after correction. The Ratio of minimum to maximum transmission is 0.6912. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       parallelpipe
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16099
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.730
_diffrn_reflns_theta_min         2.043
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  
'Bruker D8 Quest with a Photon 100 CMOS detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7703
_reflns_number_total             7977
_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 V7.16B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V7.16B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.547
_refine_diff_density_min         -1.625
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0297
_refine_ls_restrained_S_all      1.046
_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)+(0.0537P)²+2.2555P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0800
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B(H)
2.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C35(H35A,H35B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C13(H13), C24(H24)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_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 0.49397(2) 0.49324(2) 0.24280(2) 0.02146(6) Uani 1 1 d . . . . .
N1 N 0.7770(3) 0.5953(3) 0.31723(15) 0.0193(5) Uani 1 1 d . . . . .
N2 N 0.6531(3) 0.5927(3) 0.33962(15) 0.0208(5) Uani 1 1 d . . . . .
N3 N 0.6968(3) 0.3456(3) 0.26712(15) 0.0193(5) Uani 1 1 d . . . . .
N4 N 0.5691(3) 0.3152(3) 0.23378(15) 0.0204(5) Uani 1 1 d . . . . .
N5 N 0.7625(3) 0.4960(3) 0.17518(15) 0.0206(5) Uani 1 1 d . . . . .
N6 N 0.7198(3) 0.6115(3) 0.17801(15) 0.0208(5) Uani 1 1 d . . . . .
C1 C 0.6638(3) 0.7036(3) 0.39685(18) 0.0213(6) Uani 1 1 d . . . . .
C2 C 0.7941(3) 0.7803(3) 0.40998(19) 0.0242(6) Uani 1 1 d . . . . .
H2 H 0.828476 0.863627 0.447253 0.029 Uiso 1 1 calc R . . . .
C3 C 0.8636(3) 0.7109(3) 0.35792(18) 0.0205(6) Uani 1 1 d . . . . .
C4 C 0.5494(3) 0.7339(3) 0.43983(19) 0.0252(7) Uani 1 1 d . . . . .
C5 C 0.4373(3) 0.6086(3) 0.4296(2) 0.0283(7) Uani 1 1 d . . . . .
H5A H 0.398435 0.576287 0.376098 0.043 Uiso 1 1 calc GR . . . .
H5B H 0.369788 0.630693 0.462419 0.043 Uiso 1 1 calc GR . . . .
H5C H 0.471882 0.538484 0.443762 0.043 Uiso 1 1 calc GR . . . .
C6 C 0.4981(4) 0.8413(3) 0.4120(2) 0.0331(8) Uani 1 1 d . . . . .
H6A H 0.471845 0.809026 0.356762 0.050 Uiso 1 1 calc GR . . . .
H6B H 0.567894 0.924403 0.423459 0.050 Uiso 1 1 calc GR . . . .
H6C H 0.421887 0.858667 0.438242 0.050 Uiso 1 1 calc GR . . . .
C7 C 0.5989(4) 0.7898(4) 0.5253(2) 0.0373(9) Uani 1 1 d . . . . .
H7A H 0.525244 0.806802 0.554120 0.056 Uiso 1 1 calc GR . . . .
H7B H 0.666600 0.873896 0.533610 0.056 Uiso 1 1 calc GR . . . .
H7C H 0.636609 0.724552 0.542889 0.056 Uiso 1 1 calc GR . . . .
C8 C 1.0079(3) 0.7552(3) 0.34600(19) 0.0227(6) Uani 1 1 d . . . . .
C9 C 1.0238(3) 0.7457(4) 0.2611(2) 0.0286(7) Uani 1 1 d . . . . .
H9A H 0.991952 0.652141 0.230814 0.043 Uiso 1 1 calc GR . . . .
H9B H 1.116962 0.778135 0.255570 0.043 Uiso 1 1 calc GR . . . .
H9C H 0.972508 0.800926 0.243109 0.043 Uiso 1 1 calc GR . . . .
C10 C 1.0944(3) 0.6738(4) 0.3746(2) 0.0279(7) Uani 1 1 d . . . . .
H10A H 1.084480 0.678685 0.428449 0.042 Uiso 1 1 calc GR . . . .
H10B H 1.186865 0.710943 0.369459 0.042 Uiso 1 1 calc GR . . . .
H10C H 1.067012 0.579948 0.344163 0.042 Uiso 1 1 calc GR . . . .
C11 C 1.0614(4) 0.9029(3) 0.3916(2) 0.0324(8) Uani 1 1 d . . . . .
H11A H 1.008103 0.957718 0.374957 0.049 Uiso 1 1 calc GR . . . .
H11B H 1.153089 0.934038 0.382575 0.049 Uiso 1 1 calc GR . . . .
H11C H 1.057266 0.911084 0.446191 0.049 Uiso 1 1 calc GR . . . .
C12 C 0.5079(3) 0.1954(3) 0.24398(18) 0.0206(6) Uani 1 1 d . . . . .
C13 C 0.5960(3) 0.1514(3) 0.28536(18) 0.0230(6) Uani 1 1 d . . . . .
H13 H 0.578484 0.070389 0.300414 0.028 Uiso 1 1 calc R . . . .
C14 C 0.7144(3) 0.2484(3) 0.30046(17) 0.0206(6) Uani 1 1 d . . . . .
C15 C 0.3671(3) 0.1241(3) 0.21053(19) 0.0240(6) Uani 1 1 d . . . . .
C16 C 0.3419(4) -0.0242(4) 0.2122(2) 0.0333(8) Uani 1 1 d . . . . .
H16A H 0.406735 -0.065291 0.184834 0.050 Uiso 1 1 calc GR . . . .
H16B H 0.252992 -0.072597 0.187534 0.050 Uiso 1 1 calc GR . . . .
H16C H 0.349856 -0.028558 0.265348 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.2700(4) 0.1879(4) 0.2581(2) 0.0328(8) Uani 1 1 d . . . . .
H17A H 0.282889 0.181156 0.310582 0.049 Uiso 1 1 calc GR . . . .
H17B H 0.179640 0.140752 0.235644 0.049 Uiso 1 1 calc GR . . . .
H17C H 0.285510 0.282547 0.258542 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.3449(4) 0.1269(4) 0.1273(2) 0.0290(7) Uani 1 1 d . . . . .
H18A H 0.365608 0.220128 0.124564 0.044 Uiso 1 1 calc GR . . . .
H18B H 0.252635 0.083819 0.107114 0.044 Uiso 1 1 calc GR . . . .
H18C H 0.402194 0.078514 0.096916 0.044 Uiso 1 1 calc GR . . . .
C19 C 0.8372(3) 0.2511(3) 0.34990(18) 0.0226(6) Uani 1 1 d . . . . .
C20 C 0.8044(4) 0.1357(3) 0.3883(2) 0.0286(7) Uani 1 1 d . . . . .
H20A H 0.732232 0.146956 0.419586 0.043 Uiso 1 1 calc GR . . . .
H20B H 0.882333 0.136978 0.420895 0.043 Uiso 1 1 calc GR . . . .
H20C H 0.777713 0.049746 0.348963 0.043 Uiso 1 1 calc GR . . . .
C21 C 0.9520(4) 0.2306(4) 0.3034(2) 0.0291(7) Uani 1 1 d . . . . .
H21A H 0.924241 0.146289 0.262751 0.044 Uiso 1 1 calc GR . . . .
H21B H 1.026396 0.226945 0.336935 0.044 Uiso 1 1 calc GR . . . .
H21C H 0.978781 0.305419 0.280575 0.044 Uiso 1 1 calc GR . . . .
C22 C 0.8767(3) 0.3832(3) 0.41391(19) 0.0257(7) Uani 1 1 d . . . . .
H22A H 0.891969 0.459122 0.391345 0.038 Uiso 1 1 calc GR . . . .
H22B H 0.957558 0.385921 0.444432 0.038 Uiso 1 1 calc GR . . . .
H22C H 0.805836 0.388744 0.446738 0.038 Uiso 1 1 calc GR . . . .
C23 C 0.7224(3) 0.6296(3) 0.10876(18) 0.0218(6) Uani 1 1 d . . . . .
C24 C 0.7654(3) 0.5262(3) 0.05902(18) 0.0231(6) Uani 1 1 d . . . . .
H24 H 0.774777 0.515560 0.006317 0.028 Uiso 1 1 calc R . . . .
C25 C 0.7909(3) 0.4435(3) 0.10282(18) 0.0210(6) Uani 1 1 d . . . . .
C26 C 0.6889(4) 0.7522(3) 0.09194(19) 0.0251(7) Uani 1 1 d . . . . .
C27 C 0.5514(4) 0.7140(4) 0.0466(2) 0.0306(7) Uani 1 1 d . . . . .
H27A H 0.548720 0.644170 -0.000725 0.046 Uiso 1 1 calc GR . . . .
H27B H 0.533155 0.793319 0.034257 0.046 Uiso 1 1 calc GR . . . .
H27C H 0.484928 0.680352 0.077537 0.046 Uiso 1 1 calc GR . . . .
C28 C 0.6926(4) 0.8596(3) 0.1668(2) 0.0307(7) Uani 1 1 d . . . . .
H28A H 0.632934 0.821436 0.199628 0.046 Uiso 1 1 calc GR . . . .
H28B H 0.664624 0.935482 0.155475 0.046 Uiso 1 1 calc GR . . . .
H28C H 0.782483 0.890653 0.192987 0.046 Uiso 1 1 calc GR . . . .
C29 C 0.7924(4) 0.8089(4) 0.0439(2) 0.0317(8) Uani 1 1 d . . . . .
H29A H 0.879893 0.835704 0.073094 0.048 Uiso 1 1 calc GR . . . .
H29B H 0.771364 0.887096 0.031609 0.048 Uiso 1 1 calc GR . . . .
H29C H 0.791914 0.739925 -0.003487 0.048 Uiso 1 1 calc GR . . . .
C30 C 0.8445(3) 0.3198(3) 0.07597(19) 0.0233(6) Uani 1 1 d . . . . .
C31 C 0.7603(4) 0.1979(3) 0.0966(2) 0.0356(9) Uani 1 1 d . . . . .
H31A H 0.767395 0.214494 0.152333 0.053 Uiso 1 1 calc GR . . . .
H31B H 0.791737 0.118065 0.074111 0.053 Uiso 1 1 calc GR . . . .
H31C H 0.668067 0.183490 0.076635 0.053 Uiso 1 1 calc GR . . . .
C32 C 0.9882(4) 0.3489(4) 0.1110(2) 0.0316(8) Uani 1 1 d . . . . .
H32A H 1.041408 0.425291 0.096455 0.047 Uiso 1 1 calc GR . . . .
H32B H 1.022791 0.269816 0.092167 0.047 Uiso 1 1 calc GR . . . .
H32C H 0.991909 0.370300 0.166850 0.047 Uiso 1 1 calc GR . . . .
C33 C 0.8423(4) 0.2837(3) -0.0116(2) 0.0292(7) Uani 1 1 d . . . . .
H33A H 0.751883 0.267436 -0.035281 0.044 Uiso 1 1 calc GR . . . .
H33B H 0.874458 0.202577 -0.029057 0.044 Uiso 1 1 calc GR . . . .
H33C H 0.899009 0.358001 -0.026284 0.044 Uiso 1 1 calc GR . . . .
C34 C 0.3674(4) 0.6100(4) 0.2182(2) 0.0295(7) Uani 1 1 d . . . . .
H34A H 0.300546 0.625744 0.253603 0.035 Uiso 1 1 calc R . . . .
H34B H 0.408020 0.689458 0.200811 0.035 Uiso 1 1 calc R . . . .
C35 C 0.3391(4) 0.4846(4) 0.1631(2) 0.0303(7) Uani 1 1 d . . . . .
H35A H 0.361316 0.485302 0.110948 0.036 Uiso 1 1 calc R . . . .
H35B H 0.253965 0.421661 0.163679 0.036 Uiso 1 1 calc R . . . .
B B 0.7942(4) 0.4725(3) 0.2547(2) 0.0198(7) Uani 1 1 d . . . . .
H H 0.886934 0.463722 0.260659 0.024 Uiso 1 1 calc R . . . .


_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 N2 2.230(3) . ?
Au N4 2.180(3) . ?
Au C34 2.112(3) . ?
Au C35 2.092(3) . ?
N1 N2 1.378(4) . ?
N1 C3 1.362(4) . ?
N1 B 1.551(4) . ?
N2 C1 1.341(4) . ?
N3 N4 1.374(4) . ?
N3 C14 1.364(4) . ?
N3 B 1.572(4) . ?
N4 C12 1.353(4) . ?
N5 N6 1.387(4) . ?
N5 C25 1.371(4) . ?
N5 B 1.562(4) . ?
N6 C23 1.323(4) . ?
C1 C2 1.399(5) . ?
C1 C4 1.515(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(4) . ?
C3 C8 1.523(4) . ?
C4 C5 1.529(5) . ?
C4 C6 1.545(5) . ?
C4 C7 1.535(5) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.542(5) . ?
C8 C10 1.541(5) . ?
C8 C11 1.538(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.393(4) . ?
C12 C15 1.515(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(4) . ?
C14 C19 1.522(4) . ?
C15 C16 1.545(5) . ?
C15 C17 1.533(5) . ?
C15 C18 1.529(5) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.542(4) . ?
C19 C21 1.531(5) . ?
C19 C22 1.537(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.412(4) . ?
C23 C26 1.519(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C25 C30 1.523(4) . ?
C26 C27 1.539(5) . ?
C26 C28 1.533(5) . ?
C26 C29 1.541(5) . ?
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 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.537(5) . ?
C30 C32 1.538(5) . ?
C30 C33 1.541(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.410(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
B H 1.0000 . ?

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
N4 Au N2 85.59(10) . . ?
C34 Au N2 116.70(12) . . ?
C34 Au N4 157.63(13) . . ?
C35 Au N2 155.54(13) . . ?
C35 Au N4 118.71(12) . . ?
C35 Au C34 39.20(14) . . ?
N2 N1 B 117.7(2) . . ?
C3 N1 N2 109.9(2) . . ?
C3 N1 B 132.3(3) . . ?
N1 N2 Au 112.47(19) . . ?
C1 N2 Au 129.5(2) . . ?
C1 N2 N1 107.1(3) . . ?
N4 N3 B 117.1(2) . . ?
C14 N3 N4 110.0(2) . . ?
C14 N3 B 132.7(3) . . ?
N3 N4 Au 112.46(18) . . ?
C12 N4 Au 128.8(2) . . ?
C12 N4 N3 107.0(3) . . ?
N6 N5 B 114.8(2) . . ?
C25 N5 N6 109.7(2) . . ?
C25 N5 B 134.0(3) . . ?
C23 N6 N5 106.8(3) . . ?
N2 C1 C2 109.3(3) . . ?
N2 C1 C4 123.2(3) . . ?
C2 C1 C4 127.5(3) . . ?
C1 C2 H2 126.7 . . ?
C3 C2 C1 106.7(3) . . ?
C3 C2 H2 126.7 . . ?
N1 C3 C2 106.9(3) . . ?
N1 C3 C8 125.7(3) . . ?
C2 C3 C8 127.5(3) . . ?
C1 C4 C5 112.2(3) . . ?
C1 C4 C6 109.2(3) . . ?
C1 C4 C7 108.5(3) . . ?
C5 C4 C6 109.9(3) . . ?
C5 C4 C7 108.1(3) . . ?
C7 C4 C6 108.8(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 C9 111.4(3) . . ?
C3 C8 C10 112.8(3) . . ?
C3 C8 C11 108.5(3) . . ?
C10 C8 C9 108.9(3) . . ?
C11 C8 C9 107.7(3) . . ?
C11 C8 C10 107.3(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 C13 109.1(3) . . ?
N4 C12 C15 122.5(3) . . ?
C13 C12 C15 128.3(3) . . ?
C12 C13 H13 126.5 . . ?
C14 C13 C12 107.0(3) . . ?
C14 C13 H13 126.5 . . ?
N3 C14 C13 106.9(3) . . ?
N3 C14 C19 126.4(3) . . ?
C13 C14 C19 126.5(3) . . ?
C12 C15 C16 108.9(3) . . ?
C12 C15 C17 110.6(3) . . ?
C12 C15 C18 110.4(3) . . ?
C17 C15 C16 108.2(3) . . ?
C18 C15 C16 108.1(3) . . ?
C18 C15 C17 110.7(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 C20 108.6(3) . . ?
C14 C19 C21 112.5(3) . . ?
C14 C19 C22 109.8(3) . . ?
C21 C19 C20 107.4(3) . . ?
C21 C19 C22 111.0(3) . . ?
C22 C19 C20 107.4(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N6 C23 C24 110.5(3) . . ?
N6 C23 C26 121.2(3) . . ?
C24 C23 C26 128.2(3) . . ?
C23 C24 H24 127.1 . . ?
C25 C24 C23 105.8(3) . . ?
C25 C24 H24 127.1 . . ?
N5 C25 C24 107.2(3) . . ?
N5 C25 C30 126.5(3) . . ?
C24 C25 C30 126.2(3) . . ?
C23 C26 C27 110.6(3) . . ?
C23 C26 C28 110.1(3) . . ?
C23 C26 C29 108.3(3) . . ?
C27 C26 C29 109.1(3) . . ?
C28 C26 C27 109.5(3) . . ?
C28 C26 C29 109.1(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 C31 111.5(3) . . ?
C25 C30 C32 110.0(3) . . ?
C25 C30 C33 109.5(3) . . ?
C31 C30 C32 110.1(3) . . ?
C31 C30 C33 107.7(3) . . ?
C32 C30 C33 108.0(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Au C34 H34A 116.7 . . ?
Au C34 H34B 116.7 . . ?
H34A C34 H34B 113.7 . . ?
C35 C34 Au 69.6(2) . . ?
C35 C34 H34A 116.7 . . ?
C35 C34 H34B 116.7 . . ?
Au C35 H35A 116.5 . . ?
Au C35 H35B 116.5 . . ?
C34 C35 Au 71.2(2) . . ?
C34 C35 H35A 116.5 . . ?
C34 C35 H35B 116.5 . . ?
H35A C35 H35B 113.5 . . ?
N1 B N3 106.7(2) . . ?
N1 B N5 107.8(2) . . ?
N1 B H 109.9 . . ?
N3 B H 109.9 . . ?
N5 B N3 112.6(3) . . ?
N5 B H 109.9 . . ?

_olex2_submission_special_instructions 'No special instructions were received'


#===END
