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

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

data_dme-29
_database_code_depnum_ccdc_archive 'CCDC 1876022'
loop_
_audit_author_name
_audit_author_address
'Daniel Mendoza-Espinosa'
;Universidad Autonoma del Estado de Hidalgo
Mexico
;
_audit_update_record             
;
2018-10-29 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_audit_creation_date             2018-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H47 Au B N8, C5 H8 N2'
_chemical_formula_sum            'C41 H55 Au B N10'
_chemical_formula_weight         897.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H26 N5 Au'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3365(3)
_cell_length_b                   11.3427(3)
_cell_length_c                   17.7686(6)
_cell_angle_alpha                71.578(3)
_cell_angle_beta                 80.431(2)
_cell_angle_gamma                80.447(2)
_cell_volume                     2121.79(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14906
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.4090
_cell_measurement_theta_min      3.9280
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32588
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.613
_diffrn_reflns_theta_min         3.984
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -30.00   -4.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574   38.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -67.00   25.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574   57.0000  -60.0000 92

#__ type_ start__ end____ width___ exp.time_
  3 omega -113.00  -20.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -57.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
  4 omega   20.00  104.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       42.3574   38.0000   90.0000 84

#__ type_ start__ end____ width___ exp.time_
  5 omega   60.00  124.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       42.3574 -178.0000 -150.0000 64

#__ type_ start__ end____ width___ exp.time_
  6 omega    4.00   73.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       42.3574  -99.0000    0.0000 69

#__ type_ start__ end____ width___ exp.time_
  7 omega   31.00   83.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
  8 omega   43.00  112.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000  -90.0000 69

#__ type_ start__ end____ width___ exp.time_
  9 omega   32.00   86.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
 10 omega   44.00   83.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000 -120.0000 39

#__ type_ start__ end____ width___ exp.time_
 11 omega  129.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000   90.0000 49

#__ type_ start__ end____ width___ exp.time_
 12 omega   38.00   89.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000   30.0000 51

#__ type_ start__ end____ width___ exp.time_
 13 omega   33.00   89.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000  -30.0000 56

#__ type_ start__ end____ width___ exp.time_
 14 omega   31.00   82.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -94.0000   60.0000 51

#__ type_ start__ end____ width___ exp.time_
 15 omega   48.00   91.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000  120.0000 43

#__ type_ start__ end____ width___ exp.time_
 16 omega   58.00   98.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -45.0000  -60.0000 40

#__ type_ start__ end____ width___ exp.time_
 17 omega   80.00  121.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000   60.0000 41

#__ type_ start__ end____ width___ exp.time_
 18 omega   46.00   72.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   50.00   91.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000 -180.0000 41

#__ type_ start__ end____ width___ exp.time_
 20 omega   69.00  118.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000  150.0000 49

#__ type_ start__ end____ width___ exp.time_
 21 omega   69.00   96.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
 22 omega   95.00  121.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 23 omega   51.00   83.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000   90.0000 32

#__ type_ start__ end____ width___ exp.time_
 24 omega   82.00  108.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 25 omega   49.00   89.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000  -30.0000  -90.0000 40

#__ type_ start__ end____ width___ exp.time_
 26 omega   70.00  121.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000 -150.0000 51

#__ type_ start__ end____ width___ exp.time_
 27 omega   42.00  121.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000  -60.0000 79

#__ type_ start__ end____ width___ exp.time_
 28 omega   78.00  120.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -125.0000   30.0000 42

#__ type_ start__ end____ width___ exp.time_
 29 omega   67.00   94.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000 -100.0000  -82.0000 27

#__ type_ start__ end____ width___ exp.time_
 30 omega   40.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000    0.0000   60.0000 138

#__ type_ start__ end____ width___ exp.time_
 31 omega -115.00  -14.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -57.0000    0.0000 101

#__ type_ start__ end____ width___ exp.time_
 32 omega  -50.00   32.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574   38.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
 33 omega -115.00  -14.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -57.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
 34 omega -119.00  -10.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -77.0000  120.0000 109

#__ type_ start__ end____ width___ exp.time_
 35 omega -119.00  -10.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574  -77.0000 -120.0000 109

#__ type_ start__ end____ width___ exp.time_
 36 omega  -50.00   32.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3574   38.0000 -180.0000 82

#__ type_ start__ end____ width___ exp.time_
 37 omega   86.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
 38 omega   86.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   30.0000    0.0000 92

#__ type_ start__ end____ width___ exp.time_
 39 omega   85.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   61.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
 40 omega   81.00  106.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   77.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 41 omega   88.00  178.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      114.0000   45.0000  -90.0000 90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0321596000
_diffrn_orient_matrix_UB_12      0.0419349000
_diffrn_orient_matrix_UB_13      0.0761136000
_diffrn_orient_matrix_UB_21      0.0580175000
_diffrn_orient_matrix_UB_22      0.1209669000
_diffrn_orient_matrix_UB_23      -0.0435531000
_diffrn_orient_matrix_UB_31      -0.1219636000
_diffrn_orient_matrix_UB_32      0.0663914000
_diffrn_orient_matrix_UB_33      -0.0280421000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8123
_reflns_number_total             8941
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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         1.102
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         8941
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0318
_refine_ls_restrained_S_all      1.010
_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)+(0.0520P)²+0.4600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0825
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 B1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 N9(H9), C25(H25), C5(H5), C4(H4), C8(H8), C17(H17), C19(H19), C10(H10),
 C35(H35), C30(H30), C41(H41)
2.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C13(H13A,H13B,H13C), C23(H23A,H23B,
 H23C), C21(H21A,H21B,H21C), C32(H32A,H32B,H32C), C14(H14A,H14B,H14C), C38(H38A,
 H38B,H38C), C33(H33A,H33B,H33C), C12(H12A,H12B,H12C), C22(H22A,H22B,H22C),
 C37(H37A,H37B,H37C), C1(H1B,H1C,H1D), C0AA(H0AA,H0AB,H0AC)
;
_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
Au1 Au 0.61263(2) 0.63177(2) 0.26519(2) 0.04039(6) Uani 1 1 d . . . . .
N3 N 0.4680(3) 0.8813(3) 0.25463(18) 0.0437(6) Uani 1 1 d . . . . .
N4 N 0.6687(3) 0.4449(2) 0.30383(18) 0.0420(6) Uani 1 1 d . . . . .
N0AA N 0.6415(3) 0.9023(3) 0.18711(18) 0.0445(6) Uani 1 1 d . . . . .
N5 N 0.5988(3) 0.3519(2) 0.31502(18) 0.0415(6) Uani 1 1 d . . . . .
N7 N 0.5386(3) 0.3310(3) 0.16738(19) 0.0482(7) Uani 1 1 d . . . . .
N8 N 0.3816(3) 0.3087(3) 0.3694(2) 0.0523(7) Uani 1 1 d . . . . .
N6 N 0.4463(3) 0.3661(3) 0.2189(2) 0.0503(7) Uani 1 1 d . . . . .
C2 C 0.5706(3) 0.8157(3) 0.2316(2) 0.0398(6) Uani 1 1 d . . . . .
N1 N 0.8040(4) 0.2918(4) 0.1604(2) 0.0606(8) Uani 1 1 d . . . . .
C6 C 0.7588(3) 0.8739(3) 0.1459(2) 0.0437(7) Uani 1 1 d . . . . .
N9 N 0.3201(3) 0.2183(3) 0.3642(3) 0.0630(9) Uani 1 1 d . . . . .
H9 H 0.3257 0.1892 0.3244 0.076 Uiso 1 1 calc R . . . .
N39 N 0.8675(4) 0.1799(4) 0.1923(3) 0.0715(10) Uani 1 1 d . . . . .
C15 C 0.3645(3) 0.8231(3) 0.3020(2) 0.0449(7) Uani 1 1 d . . . . .
C26 C 0.7777(3) 0.3911(4) 0.3256(2) 0.0476(7) Uani 1 1 d . . . . .
C24 C 0.6645(4) 0.2404(3) 0.3443(2) 0.0464(7) Uani 1 1 d . . . . .
C16 C 0.2918(3) 0.7768(4) 0.2651(2) 0.0520(8) Uani 1 1 d . . . . .
C25 C 0.7769(4) 0.2621(4) 0.3523(2) 0.0528(8) Uani 1 1 d . . . . .
H25 H 0.8400 0.2022 0.3717 0.063 Uiso 1 1 calc R . . . .
C11 C 0.8592(4) 0.8521(4) 0.1853(2) 0.0514(8) Uani 1 1 d . . . . .
C7 C 0.7656(4) 0.8710(4) 0.0676(2) 0.0526(8) Uani 1 1 d . . . . .
C5 C 0.5853(4) 1.0215(3) 0.1826(3) 0.0553(9) Uani 1 1 d . . . . .
H5 H 0.6175 1.0960 0.1558 0.066 Uiso 1 1 calc R . . . .
C20 C 0.3457(4) 0.8141(3) 0.3826(2) 0.0508(8) Uani 1 1 d . . . . .
C4 C 0.4756(4) 1.0097(3) 0.2242(3) 0.0543(9) Uani 1 1 d . . . . .
H4 H 0.4165 1.0740 0.2314 0.065 Uiso 1 1 calc R . . . .
C8 C 0.8795(4) 0.8465(5) 0.0279(2) 0.0593(10) Uani 1 1 d . . . . .
H8 H 0.8862 0.8442 -0.0245 0.071 Uiso 1 1 calc R . . . .
C17 C 0.1960(4) 0.7178(4) 0.3130(3) 0.0588(10) Uani 1 1 d . . . . .
H17 H 0.1461 0.6851 0.2901 0.071 Uiso 1 1 calc R . . . .
C29 C 0.4897(4) 0.3390(4) 0.1023(3) 0.0564(9) Uani 1 1 d . . . . .
C28 C 0.6175(5) 0.1183(4) 0.3610(3) 0.0636(11) Uani 1 1 d . . . . .
H28A H 0.5662 0.1014 0.4110 0.095 Uiso 1 1 calc GR . . . .
H28B H 0.6838 0.0528 0.3639 0.095 Uiso 1 1 calc GR . . . .
H28C H 0.5724 0.1221 0.3190 0.095 Uiso 1 1 calc GR . . . .
C9 C 0.9822(4) 0.8256(5) 0.0644(3) 0.0588(10) Uani 1 1 d . . . . .
C18 C 0.1726(4) 0.7061(4) 0.3935(3) 0.0592(10) Uani 1 1 d . . . . .
C36 C 0.3500(4) 0.3297(4) 0.4412(3) 0.0593(9) Uani 1 1 d . . . . .
C19 C 0.2472(4) 0.7538(4) 0.4276(3) 0.0616(10) Uani 1 1 d . . . . .
H19 H 0.2317 0.7456 0.4820 0.074 Uiso 1 1 calc R . . . .
C10 C 0.9705(4) 0.8279(5) 0.1428(3) 0.0632(11) Uani 1 1 d . . . . .
H10 H 1.0396 0.8127 0.1679 0.076 Uiso 1 1 calc R . . . .
C31 C 0.3428(4) 0.3961(4) 0.1851(3) 0.0598(10) Uani 1 1 d . . . . .
C34 C 0.2500(4) 0.1848(5) 0.4328(3) 0.0695(12) Uani 1 1 d . . . . .
C42 C 0.8722(5) 0.3851(5) 0.1287(3) 0.0664(11) Uani 1 1 d . . . . .
C35 C 0.2656(5) 0.2518(5) 0.4825(3) 0.0730(12) Uani 1 1 d . . . . .
H35 H 0.2265 0.2452 0.5338 0.088 Uiso 1 1 calc R . . . .
C27 C 0.8753(4) 0.4678(5) 0.3193(3) 0.0671(11) Uani 1 1 d . . . . .
H27A H 0.8820 0.5286 0.2675 0.101 Uiso 1 1 calc GR . . . .
H27B H 0.9503 0.4144 0.3267 0.101 Uiso 1 1 calc GR . . . .
H27C H 0.8567 0.5099 0.3598 0.101 Uiso 1 1 calc GR . . . .
C30 C 0.3673(4) 0.3784(5) 0.1112(3) 0.0641(11) Uani 1 1 d . . . . .
H30 H 0.3132 0.3904 0.0747 0.077 Uiso 1 1 calc R . . . .
C13 C 0.8485(4) 0.8555(6) 0.2697(3) 0.0694(12) Uani 1 1 d . . . . .
H13A H 0.8236 0.9398 0.2714 0.104 Uiso 1 1 calc GR . . . .
H13B H 0.9251 0.8262 0.2895 0.104 Uiso 1 1 calc GR . . . .
H13C H 0.7898 0.8026 0.3023 0.104 Uiso 1 1 calc GR . . . .
C40 C 0.9810(5) 0.2056(6) 0.1792(3) 0.0776(14) Uani 1 1 d . . . . .
C23 C 0.4272(5) 0.8639(5) 0.4208(3) 0.0721(13) Uani 1 1 d . . . . .
H23A H 0.5096 0.8351 0.4058 0.108 Uiso 1 1 calc GR . . . .
H23B H 0.4088 0.8348 0.4779 0.108 Uiso 1 1 calc GR . . . .
H23C H 0.4153 0.9538 0.4032 0.108 Uiso 1 1 calc GR . . . .
C21 C 0.3175(5) 0.7846(7) 0.1780(3) 0.0836(17) Uani 1 1 d . . . . .
H21A H 0.3243 0.8699 0.1468 0.125 Uiso 1 1 calc GR . . . .
H21B H 0.2530 0.7555 0.1627 0.125 Uiso 1 1 calc GR . . . .
H21C H 0.3917 0.7334 0.1690 0.125 Uiso 1 1 calc GR . . . .
C32 C 0.5654(5) 0.3110(5) 0.0309(3) 0.0736(13) Uani 1 1 d . . . . .
H32A H 0.6490 0.3094 0.0352 0.110 Uiso 1 1 calc GR . . . .
H32B H 0.5441 0.3747 -0.0168 0.110 Uiso 1 1 calc GR . . . .
H32C H 0.5516 0.2311 0.0285 0.110 Uiso 1 1 calc GR . . . .
B1 B 0.4641(4) 0.3855(4) 0.2985(3) 0.0472(8) Uani 1 1 d . . . . .
H1 H 0.4407 0.4743 0.2942 0.057 Uiso 1 1 calc R . . . .
C41 C 0.9875(5) 0.3316(7) 0.1396(3) 0.0802(15) Uani 1 1 d . . . . .
H41 H 1.0567 0.3716 0.1237 0.096 Uiso 1 1 calc R . . . .
C14 C 1.1045(5) 0.8002(7) 0.0192(3) 0.0859(17) Uani 1 1 d . . . . .
H14A H 1.1174 0.7146 0.0187 0.129 Uiso 1 1 calc GR . . . .
H14B H 1.1661 0.8152 0.0450 0.129 Uiso 1 1 calc GR . . . .
H14C H 1.1075 0.8546 -0.0347 0.129 Uiso 1 1 calc GR . . . .
C38 C 0.4026(6) 0.4245(6) 0.4637(4) 0.0817(15) Uani 1 1 d . . . . .
H38A H 0.4882 0.4025 0.4628 0.123 Uiso 1 1 calc GR . . . .
H38B H 0.3676 0.4261 0.5165 0.123 Uiso 1 1 calc GR . . . .
H38C H 0.3856 0.5056 0.4264 0.123 Uiso 1 1 calc GR . . . .
C33 C 0.2257(4) 0.4424(6) 0.2261(4) 0.0802(15) Uani 1 1 d . . . . .
H33A H 0.1830 0.3726 0.2565 0.120 Uiso 1 1 calc GR . . . .
H33B H 0.1776 0.4986 0.1868 0.120 Uiso 1 1 calc GR . . . .
H33C H 0.2415 0.4856 0.2612 0.120 Uiso 1 1 calc GR . . . .
C12 C 0.6548(5) 0.8917(7) 0.0266(3) 0.0861(17) Uani 1 1 d . . . . .
H12A H 0.6029 0.8293 0.0559 0.129 Uiso 1 1 calc GR . . . .
H12B H 0.6779 0.8858 -0.0267 0.129 Uiso 1 1 calc GR . . . .
H12C H 0.6129 0.9734 0.0244 0.129 Uiso 1 1 calc GR . . . .
C22 C 0.0711(5) 0.6356(7) 0.4448(4) 0.0930(19) Uani 1 1 d . . . . .
H22A H 0.0189 0.6238 0.4111 0.139 Uiso 1 1 calc GR . . . .
H22B H 0.0261 0.6828 0.4788 0.139 Uiso 1 1 calc GR . . . .
H22C H 0.1040 0.5556 0.4771 0.139 Uiso 1 1 calc GR . . . .
C37 C 0.1648(6) 0.0892(6) 0.4466(5) 0.097(2) Uani 1 1 d . . . . .
H37A H 0.1699 0.0645 0.3991 0.146 Uiso 1 1 calc GR . . . .
H37B H 0.0839 0.1250 0.4593 0.146 Uiso 1 1 calc GR . . . .
H37C H 0.1864 0.0173 0.4902 0.146 Uiso 1 1 calc GR . . . .
C1 C 0.8173(7) 0.5160(6) 0.0918(4) 0.0962(19) Uani 1 1 d . . . . .
H1B H 0.7358 0.5151 0.0838 0.144 Uiso 1 1 calc GR . . . .
H1C H 0.8631 0.5513 0.0414 0.144 Uiso 1 1 calc GR . . . .
H1D H 0.8177 0.5655 0.1267 0.144 Uiso 1 1 calc GR . . . .
C0AA C 1.0796(7) 0.1037(9) 0.2070(5) 0.125(3) Uani 1 1 d . . . . .
H0AA H 1.0632 0.0661 0.2636 0.188 Uiso 1 1 calc GR . . . .
H0AB H 1.1548 0.1379 0.1951 0.188 Uiso 1 1 calc GR . . . .
H0AC H 1.0841 0.0414 0.1801 0.188 Uiso 1 1 calc GR . . . .
H1A H 0.735(5) 0.298(5) 0.166(3) 0.055(14) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 N4 2.037(3) . ?
Au1 C2 1.978(3) . ?
N3 C2 1.350(4) . ?
N3 C15 1.448(4) . ?
N3 C4 1.396(5) . ?
N4 N5 1.369(4) . ?
N4 C26 1.345(5) . ?
N0AA C2 1.340(4) . ?
N0AA C6 1.446(4) . ?
N0AA C5 1.379(5) . ?
N5 C24 1.351(5) . ?
N5 B1 1.564(5) . ?
N7 N6 1.366(5) . ?
N7 C29 1.335(5) . ?
N8 N9 1.366(5) . ?
N8 C36 1.350(6) . ?
N8 B1 1.551(5) . ?
N6 C31 1.351(5) . ?
N6 B1 1.548(6) . ?
N1 N39 1.352(6) . ?
N1 C42 1.336(6) . ?
N1 H1A 0.76(5) . ?
C6 C11 1.382(5) . ?
C6 C7 1.391(5) . ?
N9 H9 0.8600 . ?
N9 C34 1.321(6) . ?
N39 C40 1.333(7) . ?
C15 C16 1.386(6) . ?
C15 C20 1.387(5) . ?
C26 C25 1.389(6) . ?
C26 C27 1.487(6) . ?
C24 C25 1.375(6) . ?
C24 C28 1.490(5) . ?
C16 C17 1.388(6) . ?
C16 C21 1.503(6) . ?
C25 H25 0.9300 . ?
C11 C10 1.392(6) . ?
C11 C13 1.497(6) . ?
C7 C8 1.394(6) . ?
C7 C12 1.504(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.341(6) . ?
C20 C19 1.402(6) . ?
C20 C23 1.503(6) . ?
C4 H4 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.377(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.378(7) . ?
C29 C30 1.385(7) . ?
C29 C32 1.500(6) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C9 C10 1.385(6) . ?
C9 C14 1.514(6) . ?
C18 C19 1.380(7) . ?
C18 C22 1.514(6) . ?
C36 C35 1.369(7) . ?
C36 C38 1.495(7) . ?
C19 H19 0.9300 . ?
C10 H10 0.9300 . ?
C31 C30 1.366(7) . ?
C31 C33 1.503(7) . ?
C34 C35 1.382(8) . ?
C34 C37 1.507(6) . ?
C42 C41 1.364(8) . ?
C42 C1 1.494(8) . ?
C35 H35 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C30 H30 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C40 C41 1.387(9) . ?
C40 C0AA 1.491(9) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
B1 H1 0.9800 . ?
C41 H41 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?

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
C2 Au1 N4 174.86(12) . . ?
C2 N3 C15 123.2(3) . . ?
C2 N3 C4 110.6(3) . . ?
C4 N3 C15 126.1(3) . . ?
N5 N4 Au1 125.1(2) . . ?
C26 N4 Au1 126.7(2) . . ?
C26 N4 N5 108.1(3) . . ?
C2 N0AA C6 124.0(3) . . ?
C2 N0AA C5 111.1(3) . . ?
C5 N0AA C6 124.8(3) . . ?
N4 N5 B1 120.2(3) . . ?
C24 N5 N4 108.5(3) . . ?
C24 N5 B1 131.2(3) . . ?
C29 N7 N6 105.8(3) . . ?
N9 N8 B1 123.7(3) . . ?
C36 N8 N9 110.3(4) . . ?
C36 N8 B1 125.6(3) . . ?
N7 N6 B1 123.7(3) . . ?
C31 N6 N7 109.8(3) . . ?
C31 N6 B1 125.9(3) . . ?
N3 C2 Au1 127.1(2) . . ?
N0AA C2 Au1 127.6(2) . . ?
N0AA C2 N3 105.0(3) . . ?
N39 N1 H1A 120(4) . . ?
C42 N1 N39 113.5(4) . . ?
C42 N1 H1A 126(4) . . ?
C11 C6 N0AA 119.0(3) . . ?
C11 C6 C7 122.7(3) . . ?
C7 C6 N0AA 118.3(3) . . ?
N8 N9 H9 127.0 . . ?
C34 N9 N8 106.0(4) . . ?
C34 N9 H9 127.0 . . ?
C40 N39 N1 103.7(5) . . ?
C16 C15 N3 118.7(3) . . ?
C16 C15 C20 123.7(3) . . ?
C20 C15 N3 117.6(3) . . ?
N4 C26 C25 108.5(3) . . ?
N4 C26 C27 121.2(4) . . ?
C25 C26 C27 130.3(4) . . ?
N5 C24 C25 108.4(3) . . ?
N5 C24 C28 122.9(4) . . ?
C25 C24 C28 128.7(4) . . ?
C15 C16 C17 117.1(4) . . ?
C15 C16 C21 122.1(4) . . ?
C17 C16 C21 120.8(4) . . ?
C26 C25 H25 126.7 . . ?
C24 C25 C26 106.5(3) . . ?
C24 C25 H25 126.7 . . ?
C6 C11 C10 117.1(4) . . ?
C6 C11 C13 121.3(4) . . ?
C10 C11 C13 121.6(4) . . ?
C6 C7 C8 117.7(4) . . ?
C6 C7 C12 121.8(4) . . ?
C8 C7 C12 120.4(4) . . ?
N0AA C5 H5 126.4 . . ?
C4 C5 N0AA 107.1(3) . . ?
C4 C5 H5 126.4 . . ?
C15 C20 C19 116.5(4) . . ?
C15 C20 C23 122.3(4) . . ?
C19 C20 C23 121.3(4) . . ?
N3 C4 H4 127.0 . . ?
C5 C4 N3 106.1(3) . . ?
C5 C4 H4 127.0 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(4) . . ?
C9 C8 H8 119.2 . . ?
C16 C17 H17 119.0 . . ?
C18 C17 C16 121.9(4) . . ?
C18 C17 H17 119.0 . . ?
N7 C29 C30 110.8(4) . . ?
N7 C29 C32 121.2(4) . . ?
C30 C29 C32 128.0(4) . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C8 C9 C10 118.5(4) . . ?
C8 C9 C14 120.1(4) . . ?
C10 C9 C14 121.4(4) . . ?
C17 C18 C19 119.0(4) . . ?
C17 C18 C22 120.6(5) . . ?
C19 C18 C22 120.2(5) . . ?
N8 C36 C35 106.9(4) . . ?
N8 C36 C38 122.3(4) . . ?
C35 C36 C38 130.8(5) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 C20 121.8(4) . . ?
C18 C19 H19 119.1 . . ?
C11 C10 H10 118.8 . . ?
C9 C10 C11 122.4(4) . . ?
C9 C10 H10 118.8 . . ?
N6 C31 C30 108.1(4) . . ?
N6 C31 C33 122.5(4) . . ?
C30 C31 C33 129.4(4) . . ?
N9 C34 C35 110.6(4) . . ?
N9 C34 C37 120.4(5) . . ?
C35 C34 C37 128.9(5) . . ?
N1 C42 C41 105.4(5) . . ?
N1 C42 C1 121.1(5) . . ?
C41 C42 C1 133.5(6) . . ?
C36 C35 C34 106.1(4) . . ?
C36 C35 H35 126.9 . . ?
C34 C35 H35 126.9 . . ?
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 . . ?
C29 C30 H30 127.3 . . ?
C31 C30 C29 105.4(4) . . ?
C31 C30 H30 127.3 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N39 C40 C41 110.9(5) . . ?
N39 C40 C0AA 119.7(7) . . ?
C41 C40 C0AA 129.4(7) . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 B1 H1 107.8 . . ?
N8 B1 N5 110.4(3) . . ?
N8 B1 H1 107.8 . . ?
N6 B1 N5 111.8(3) . . ?
N6 B1 N8 111.0(3) . . ?
N6 B1 H1 107.8 . . ?
C42 C41 C40 106.4(5) . . ?
C42 C41 H41 126.8 . . ?
C40 C41 H41 126.8 . . ?
C9 C14 H14A 109.5 . . ?
C9 C14 H14B 109.5 . . ?
C9 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C1 H1B 109.5 . . ?
C42 C1 H1C 109.5 . . ?
C42 C1 H1D 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C40 C0AA H0AA 109.5 . . ?
C40 C0AA H0AB 109.5 . . ?
C40 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?

_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_dme-20
_database_code_depnum_ccdc_archive 'CCDC 1876023'
loop_
_audit_author_name
_audit_author_address
'Daniel Mendoza-Espinosa'
;Universidad Autonoma del Estado de Hidalgo
Mexico
;
_audit_update_record             
;
2018-10-29 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_audit_creation_date             2018-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H58 Au B N8'
_chemical_formula_sum            'C42 H59 Au B N8'
_chemical_formula_weight         883.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H26 N5 Au'
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                   10.6045(4)
_cell_length_b                   11.9711(4)
_cell_length_c                   20.2522(8)
_cell_angle_alpha                97.609(3)
_cell_angle_beta                 102.029(3)
_cell_angle_gamma                93.076(3)
_cell_volume                     2483.60(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10448
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.1430
_cell_measurement_theta_min      3.5950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.994
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            56017
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.725
_diffrn_reflns_theta_min         2.985
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -25.00   31.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000  150.0000 56

#__ type_ start__ end____ width___ exp.time_
  2 omega  -13.00   86.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454   37.0000   60.0000 99

#__ type_ start__ end____ width___ exp.time_
  3 omega  -25.00   52.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000  150.0000 77

#__ type_ start__ end____ width___ exp.time_
  4 omega  -61.00   40.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -57.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
  5 omega  -61.00   40.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -57.0000  -90.0000 101

#__ type_ start__ end____ width___ exp.time_
  6 omega  -59.00   -9.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  114.0000  158.0000 50

#__ type_ start__ end____ width___ exp.time_
  7 omega  -13.00   86.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454   37.0000 -150.0000 99

#__ type_ start__ end____ width___ exp.time_
  8 omega  -21.00   88.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454   77.0000  -90.0000 109

#__ type_ start__ end____ width___ exp.time_
  9 omega  -25.00   52.00   1.0000   37.5000
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000   60.0000 77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0667891000
_diffrn_orient_matrix_UB_12      -0.0146639000
_diffrn_orient_matrix_UB_13      -0.0141067000
_diffrn_orient_matrix_UB_21      -0.0137521000
_diffrn_orient_matrix_UB_22      0.0143169000
_diffrn_orient_matrix_UB_23      0.0327372000
_diffrn_orient_matrix_UB_31      -0.0077580000
_diffrn_orient_matrix_UB_32      0.0563793000
_diffrn_orient_matrix_UB_33      -0.0063182000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8115
_reflns_number_total             12705
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.945
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         12705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.008
_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)+(0.0341P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0887
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C10(H10), B1(H1), C22(H22), C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C29(H29), C39(H39), C20(H20), C19(H19), C6(H6), C18(H18),
 C8(H8), C7(H7), C34(H34)
2.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C37(H37A,H37B,H37C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C15(H15A,H15B,H15C), C27(H27A,H27B,H27C), C11(H11A,
 H11B,H11C), C14(H14A,H14B,H14C), C24(H24A,H24B,H24C), C23(H23A,H23B,H23C),
 C26(H26A,H26B,H26C), C36(H36A,H36B,H36C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_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
Au01 Au 0.66285(2) 0.80667(2) 0.77675(2) 0.04216(7) Uani 1 1 d . . . . .
N3 N 0.7110(3) 0.6792(3) 0.83293(18) 0.0463(9) Uani 1 1 d . . . . .
N1 N 0.5760(3) 0.9649(3) 0.67193(17) 0.0385(8) Uani 1 1 d . . . . .
N2 N 0.6719(3) 1.0511(2) 0.77105(17) 0.0372(8) Uani 1 1 d . . . . .
N5 N 0.5669(3) 0.4645(3) 0.70447(18) 0.0450(9) Uani 1 1 d . . . . .
N4 N 0.7281(4) 0.5702(3) 0.80846(18) 0.0490(9) Uani 1 1 d . . . . .
C1 C 0.6309(4) 0.9470(3) 0.7352(2) 0.0376(9) Uani 1 1 d . . . . .
N6 N 0.5212(4) 0.3883(3) 0.7405(2) 0.0566(10) Uani 1 1 d . . . . .
N7 N 0.8089(4) 0.4639(3) 0.7109(2) 0.0524(10) Uani 1 1 d . . . . .
N8 N 0.7890(4) 0.3537(3) 0.6797(2) 0.0537(10) Uani 1 1 d . . . . .
C0AA C 0.7334(4) 1.0739(3) 0.8420(2) 0.0411(10) Uani 1 1 d . . . . .
C2 C 0.5822(4) 1.0794(3) 0.6679(2) 0.0465(11) Uani 1 1 d . . . . .
H2 H 0.5502 1.1127 0.6296 0.056 Uiso 1 1 calc R . . . .
C16 C 0.5150(4) 0.8831(3) 0.6137(2) 0.0424(10) Uani 1 1 d . . . . .
C3 C 0.6420(4) 1.1328(3) 0.7287(2) 0.0475(11) Uani 1 1 d . . . . .
H3 H 0.6607 1.2106 0.7408 0.057 Uiso 1 1 calc R . . . .
C28 C 0.7475(5) 0.6921(4) 0.9013(2) 0.0557(12) Uani 1 1 d . . . . .
C38 C 0.4816(5) 0.4675(4) 0.6453(2) 0.0569(12) Uani 1 1 d . . . . .
C5 C 0.6581(5) 1.0991(4) 0.8891(2) 0.0529(12) Uani 1 1 d . . . . .
C21 C 0.5862(5) 0.8525(4) 0.5647(2) 0.0532(12) Uani 1 1 d . . . . .
C17 C 0.3850(4) 0.8478(4) 0.6062(2) 0.0540(12) Uani 1 1 d . . . . .
C30 C 0.7761(5) 0.5175(4) 0.8618(3) 0.0596(13) Uani 1 1 d . . . . .
C9 C 0.8679(4) 1.0733(4) 0.8608(2) 0.0530(12) Uani 1 1 d . . . . .
C35 C 0.9044(5) 0.3253(4) 0.6704(3) 0.0629(13) Uani 1 1 d . . . . .
C31 C 0.7397(6) 0.8027(4) 0.9442(3) 0.0800(17) Uani 1 1 d . . . . .
H31A H 0.7932 0.8606 0.9322 0.120 Uiso 1 1 calc GR . . . .
H31B H 0.7693 0.7960 0.9915 0.120 Uiso 1 1 calc GR . . . .
H31C H 0.6517 0.8221 0.9362 0.120 Uiso 1 1 calc GR . . . .
C13 C 0.9513(5) 1.0465(4) 0.8091(3) 0.0658(14) Uani 1 1 d . . . . .
H13 H 0.8943 1.0350 0.7635 0.079 Uiso 1 1 calc R . . . .
C40 C 0.4075(5) 0.3459(4) 0.7022(3) 0.0575(12) Uani 1 1 d . . . . .
C10 C 0.5126(5) 1.0991(4) 0.8694(3) 0.0677(14) Uani 1 1 d . . . . .
H10 H 0.4888 1.0976 0.8199 0.081 Uiso 1 1 calc R . . . .
C29 C 0.7885(5) 0.5927(4) 0.9211(3) 0.0706(15) Uani 1 1 d . . . . .
H29 H 0.8185 0.5787 0.9655 0.085 Uiso 1 1 calc R . . . .
C39 C 0.3794(5) 0.3923(4) 0.6433(3) 0.0642(14) Uani 1 1 d . . . . .
H39 H 0.3053 0.3758 0.6088 0.077 Uiso 1 1 calc R . . . .
C20 C 0.5201(6) 0.7843(4) 0.5046(2) 0.0639(14) Uani 1 1 d . . . . .
H20 H 0.5639 0.7619 0.4704 0.077 Uiso 1 1 calc R . . . .
B1 B 0.6988(5) 0.5317(4) 0.7298(3) 0.0502(13) Uani 1 1 d . . . . .
H1 H 0.6969 0.5996 0.7075 0.060 Uiso 1 1 calc R . . . .
C19 C 0.3904(6) 0.7499(4) 0.4954(3) 0.0701(15) Uani 1 1 d . . . . .
H19 H 0.3474 0.7060 0.4548 0.084 Uiso 1 1 calc R . . . .
C6 C 0.7223(6) 1.1233(4) 0.9575(3) 0.0687(14) Uani 1 1 d . . . . .
H6 H 0.6749 1.1405 0.9908 0.082 Uiso 1 1 calc R . . . .
C32 C 0.8057(7) 0.3960(4) 0.8541(3) 0.091(2) Uani 1 1 d . . . . .
H32A H 0.7266 0.3484 0.8373 0.137 Uiso 1 1 calc GR . . . .
H32B H 0.8480 0.3779 0.8977 0.137 Uiso 1 1 calc GR . . . .
H32C H 0.8614 0.3837 0.8225 0.137 Uiso 1 1 calc GR . . . .
C37 C 0.9172(6) 0.2101(4) 0.6355(3) 0.0816(17) Uani 1 1 d . . . . .
H37A H 0.9809 0.1739 0.6645 0.122 Uiso 1 1 calc GR . . . .
H37B H 0.9436 0.2161 0.5935 0.122 Uiso 1 1 calc GR . . . .
H37C H 0.8354 0.1661 0.6261 0.122 Uiso 1 1 calc GR . . . .
C22 C 0.7291(5) 0.8867(4) 0.5755(3) 0.0694(14) Uani 1 1 d . . . . .
H22 H 0.7490 0.9526 0.6113 0.083 Uiso 1 1 calc R . . . .
C41 C 0.5074(7) 0.5414(5) 0.5949(3) 0.096(2) Uani 1 1 d . . . . .
H41A H 0.5138 0.6193 0.6151 0.145 Uiso 1 1 calc GR . . . .
H41B H 0.4379 0.5282 0.5552 0.145 Uiso 1 1 calc GR . . . .
H41C H 0.5871 0.5243 0.5820 0.145 Uiso 1 1 calc GR . . . .
C18 C 0.3247(5) 0.7797(4) 0.5454(3) 0.0687(15) Uani 1 1 d . . . . .
H18 H 0.2380 0.7539 0.5388 0.082 Uiso 1 1 calc R . . . .
C25 C 0.3111(5) 0.8781(5) 0.6615(3) 0.0712(15) Uani 1 1 d . . . . .
H25 H 0.3657 0.9347 0.6967 0.085 Uiso 1 1 calc R . . . .
C8 C 0.9253(5) 1.0974(4) 0.9291(3) 0.0699(15) Uani 1 1 d . . . . .
H8 H 1.0145 1.0966 0.9431 0.084 Uiso 1 1 calc R . . . .
C7 C 0.8533(6) 1.1223(5) 0.9764(3) 0.0767(16) Uani 1 1 d . . . . .
H7 H 0.8939 1.1388 1.0223 0.092 Uiso 1 1 calc R . . . .
C34 C 0.9984(5) 0.4162(5) 0.6961(3) 0.0791(17) Uani 1 1 d . . . . .
H34 H 1.0863 0.4173 0.6963 0.095 Uiso 1 1 calc R . . . .
C33 C 0.9344(5) 0.5025(4) 0.7206(3) 0.0674(14) Uani 1 1 d . . . . .
C42 C 0.3254(5) 0.2594(5) 0.7255(4) 0.092(2) Uani 1 1 d . . . . .
H42A H 0.3782 0.2026 0.7428 0.138 Uiso 1 1 calc GR . . . .
H42B H 0.2582 0.2248 0.6877 0.138 Uiso 1 1 calc GR . . . .
H42C H 0.2872 0.2956 0.7609 0.138 Uiso 1 1 calc GR . . . .
C15 C 1.0189(6) 0.9370(5) 0.8185(4) 0.099(2) Uani 1 1 d . . . . .
H15A H 1.0854 0.9499 0.8595 0.148 Uiso 1 1 calc GR . . . .
H15B H 1.0567 0.9151 0.7801 0.148 Uiso 1 1 calc GR . . . .
H15C H 0.9566 0.8779 0.8217 0.148 Uiso 1 1 calc GR . . . .
C27 C 0.2869(7) 0.7742(6) 0.6942(4) 0.114(2) Uani 1 1 d . . . . .
H27A H 0.2285 0.7194 0.6616 0.171 Uiso 1 1 calc GR . . . .
H27B H 0.2496 0.7953 0.7329 0.171 Uiso 1 1 calc GR . . . .
H27C H 0.3673 0.7422 0.7088 0.171 Uiso 1 1 calc GR . . . .
C11 C 0.4447(7) 0.9929(6) 0.8859(4) 0.120(3) Uani 1 1 d . . . . .
H11A H 0.4695 0.9268 0.8610 0.180 Uiso 1 1 calc GR . . . .
H11B H 0.3527 0.9957 0.8730 0.180 Uiso 1 1 calc GR . . . .
H11C H 0.4695 0.9898 0.9339 0.180 Uiso 1 1 calc GR . . . .
C14 C 1.0521(6) 1.1451(5) 0.8120(4) 0.099(2) Uani 1 1 d . . . . .
H14A H 1.0089 1.2117 0.8029 0.148 Uiso 1 1 calc GR . . . .
H14B H 1.1022 1.1260 0.7783 0.148 Uiso 1 1 calc GR . . . .
H14C H 1.1083 1.1592 0.8565 0.148 Uiso 1 1 calc GR . . . .
C24 C 0.8049(6) 0.7937(7) 0.6024(5) 0.139(3) Uani 1 1 d . . . . .
H24A H 0.7934 0.7876 0.6476 0.209 Uiso 1 1 calc GR . . . .
H24B H 0.8950 0.8107 0.6037 0.209 Uiso 1 1 calc GR . . . .
H24C H 0.7747 0.7235 0.5731 0.209 Uiso 1 1 calc GR . . . .
C23 C 0.7688(7) 0.9217(6) 0.5132(4) 0.112(2) Uani 1 1 d . . . . .
H23A H 0.7555 0.8578 0.4778 0.168 Uiso 1 1 calc GR . . . .
H23B H 0.8586 0.9490 0.5248 0.168 Uiso 1 1 calc GR . . . .
H23C H 0.7175 0.9806 0.4976 0.168 Uiso 1 1 calc GR . . . .
C26 C 0.1853(6) 0.9290(6) 0.6352(4) 0.113(2) Uani 1 1 d . . . . .
H26A H 0.2032 0.9941 0.6146 0.169 Uiso 1 1 calc GR . . . .
H26B H 0.1446 0.9512 0.6725 0.169 Uiso 1 1 calc GR . . . .
H26C H 0.1285 0.8739 0.6020 0.169 Uiso 1 1 calc GR . . . .
C36 C 0.9838(6) 0.6207(5) 0.7520(4) 0.101(2) Uani 1 1 d . . . . .
H36A H 0.9326 0.6728 0.7283 0.152 Uiso 1 1 calc GR . . . .
H36B H 1.0724 0.6337 0.7489 0.152 Uiso 1 1 calc GR . . . .
H36C H 0.9782 0.6318 0.7991 0.152 Uiso 1 1 calc GR . . . .
C12 C 0.4640(7) 1.2065(6) 0.9025(4) 0.120(3) Uani 1 1 d . . . . .
H12A H 0.4851 1.2101 0.9513 0.179 Uiso 1 1 calc GR . . . .
H12B H 0.3719 1.2048 0.8870 0.179 Uiso 1 1 calc GR . . . .
H12C H 0.5046 1.2717 0.8900 0.179 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au01 N3 2.045(3) . ?
Au01 C1 1.991(4) . ?
N3 N4 1.369(4) . ?
N3 C28 1.343(5) . ?
N1 C1 1.342(5) . ?
N1 C2 1.383(5) . ?
N1 C16 1.441(5) . ?
N2 C1 1.357(5) . ?
N2 C0AA 1.432(5) . ?
N2 C3 1.391(5) . ?
N5 N6 1.369(5) . ?
N5 C38 1.348(5) . ?
N5 B1 1.529(6) . ?
N4 C30 1.345(5) . ?
N4 B1 1.560(6) . ?
N6 C40 1.324(6) . ?
N7 N8 1.370(5) . ?
N7 B1 1.540(7) . ?
N7 C33 1.351(6) . ?
N8 C35 1.332(6) . ?
C0AA C5 1.380(6) . ?
C0AA C9 1.399(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.322(6) . ?
C16 C21 1.391(6) . ?
C16 C17 1.391(6) . ?
C3 H3 0.9300 . ?
C28 C31 1.500(7) . ?
C28 C29 1.369(6) . ?
C38 C39 1.361(7) . ?
C38 C41 1.495(7) . ?
C5 C10 1.511(7) . ?
C5 C6 1.396(7) . ?
C21 C20 1.399(6) . ?
C21 C22 1.511(7) . ?
C17 C18 1.392(6) . ?
C17 C25 1.514(7) . ?
C30 C29 1.381(7) . ?
C30 C32 1.499(6) . ?
C9 C13 1.519(7) . ?
C9 C8 1.376(7) . ?
C35 C37 1.491(7) . ?
C35 C34 1.402(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C13 H13 0.9800 . ?
C13 C15 1.542(7) . ?
C13 C14 1.536(7) . ?
C40 C39 1.364(7) . ?
C40 C42 1.503(7) . ?
C10 H10 0.9800 . ?
C10 C11 1.536(8) . ?
C10 C12 1.534(8) . ?
C29 H29 0.9300 . ?
C39 H39 0.9300 . ?
C20 H20 0.9300 . ?
C20 C19 1.381(7) . ?
B1 H1 0.9800 . ?
C19 H19 0.9300 . ?
C19 C18 1.365(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.363(8) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C22 H22 0.9800 . ?
C22 C24 1.501(8) . ?
C22 C23 1.511(8) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C18 H18 0.9300 . ?
C25 H25 0.9800 . ?
C25 C27 1.518(8) . ?
C25 C26 1.521(8) . ?
C8 H8 0.9300 . ?
C8 C7 1.357(8) . ?
C7 H7 0.9300 . ?
C34 H34 0.9300 . ?
C34 C33 1.362(7) . ?
C33 C36 1.491(7) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au01 N3 170.94(15) . . ?
N4 N3 Au01 126.8(3) . . ?
C28 N3 Au01 125.2(3) . . ?
C28 N3 N4 107.6(3) . . ?
C1 N1 C2 110.3(3) . . ?
C1 N1 C16 128.6(3) . . ?
C2 N1 C16 121.1(3) . . ?
C1 N2 C0AA 125.4(3) . . ?
C1 N2 C3 109.5(3) . . ?
C3 N2 C0AA 125.1(3) . . ?
N6 N5 B1 122.5(3) . . ?
C38 N5 N6 110.3(4) . . ?
C38 N5 B1 127.1(4) . . ?
N3 N4 B1 119.2(3) . . ?
C30 N4 N3 108.4(4) . . ?
C30 N4 B1 132.3(4) . . ?
N1 C1 Au01 132.6(3) . . ?
N1 C1 N2 105.6(3) . . ?
N2 C1 Au01 121.8(3) . . ?
C40 N6 N5 105.0(4) . . ?
N8 N7 B1 122.7(4) . . ?
C33 N7 N8 110.8(4) . . ?
C33 N7 B1 126.4(4) . . ?
C35 N8 N7 105.4(4) . . ?
C5 C0AA N2 118.7(4) . . ?
C5 C0AA C9 122.5(4) . . ?
C9 C0AA N2 118.8(4) . . ?
N1 C2 H2 126.3 . . ?
C3 C2 N1 107.5(4) . . ?
C3 C2 H2 126.3 . . ?
C21 C16 N1 117.8(4) . . ?
C21 C16 C17 123.5(4) . . ?
C17 C16 N1 118.4(4) . . ?
N2 C3 H3 126.4 . . ?
C2 C3 N2 107.2(3) . . ?
C2 C3 H3 126.4 . . ?
N3 C28 C31 121.1(4) . . ?
N3 C28 C29 109.5(4) . . ?
C29 C28 C31 129.4(5) . . ?
N5 C38 C39 107.0(4) . . ?
N5 C38 C41 122.1(5) . . ?
C39 C38 C41 130.9(5) . . ?
C0AA C5 C10 123.0(4) . . ?
C0AA C5 C6 116.9(5) . . ?
C6 C5 C10 120.2(5) . . ?
C16 C21 C20 116.8(4) . . ?
C16 C21 C22 122.6(4) . . ?
C20 C21 C22 120.6(5) . . ?
C16 C17 C18 117.0(5) . . ?
C16 C17 C25 122.5(4) . . ?
C18 C17 C25 120.4(4) . . ?
N4 C30 C29 108.5(4) . . ?
N4 C30 C32 123.2(4) . . ?
C29 C30 C32 128.3(4) . . ?
C0AA C9 C13 122.6(4) . . ?
C8 C9 C0AA 117.8(5) . . ?
C8 C9 C13 119.5(5) . . ?
N8 C35 C37 119.6(5) . . ?
N8 C35 C34 110.6(4) . . ?
C34 C35 C37 129.8(5) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C9 C13 H13 107.7 . . ?
C9 C13 C15 112.0(4) . . ?
C9 C13 C14 111.6(5) . . ?
C15 C13 H13 107.7 . . ?
C14 C13 H13 107.7 . . ?
C14 C13 C15 110.0(5) . . ?
N6 C40 C39 111.4(4) . . ?
N6 C40 C42 120.9(5) . . ?
C39 C40 C42 127.7(5) . . ?
C5 C10 H10 107.4 . . ?
C5 C10 C11 111.5(5) . . ?
C5 C10 C12 112.2(5) . . ?
C11 C10 H10 107.4 . . ?
C12 C10 H10 107.4 . . ?
C12 C10 C11 110.7(6) . . ?
C28 C29 C30 106.1(4) . . ?
C28 C29 H29 127.0 . . ?
C30 C29 H29 127.0 . . ?
C38 C39 C40 106.3(4) . . ?
C38 C39 H39 126.8 . . ?
C40 C39 H39 126.8 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.7(5) . . ?
C19 C20 H20 119.6 . . ?
N5 B1 N4 111.5(4) . . ?
N5 B1 N7 111.9(4) . . ?
N5 B1 H1 107.9 . . ?
N4 B1 H1 107.9 . . ?
N7 B1 N4 109.6(4) . . ?
N7 B1 H1 107.9 . . ?
C20 C19 H19 119.7 . . ?
C18 C19 C20 120.7(5) . . ?
C18 C19 H19 119.7 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.4 . . ?
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 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C21 C22 H22 107.0 . . ?
C21 C22 C23 113.9(5) . . ?
C24 C22 C21 109.3(5) . . ?
C24 C22 H22 107.0 . . ?
C24 C22 C23 112.3(6) . . ?
C23 C22 H22 107.0 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(5) . . ?
C19 C18 H18 119.4 . . ?
C17 C25 H25 107.8 . . ?
C17 C25 C27 109.5(5) . . ?
C17 C25 C26 112.5(5) . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 111.2(5) . . ?
C26 C25 H25 107.8 . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.8(5) . . ?
C7 C8 H8 119.6 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.0(5) . . ?
C8 C7 H7 119.5 . . ?
C35 C34 H34 127.1 . . ?
C33 C34 C35 105.7(5) . . ?
C33 C34 H34 127.1 . . ?
N7 C33 C34 107.5(4) . . ?
N7 C33 C36 122.7(5) . . ?
C34 C33 C36 129.8(5) . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.970
-1 1 0 2.506
0 1 0 1.722
1 1 0 2.724
-1 -1 1 2.661
0 -1 1 1.876
1 -1 1 2.780
-1 0 1 2.018
0 0 1 1.039
1 0 1 2.420
-1 1 1 2.645
0 1 1 2.139
0 -1 2 2.497
-1 0 2 2.534
0 0 2 2.079
0 1 2 2.889

_platon_squeeze_details          
;
TITL dme-20_a.res in P-1
CELL   10.6045   11.9711   20.2522     97.61    102.03     93.08
SPGR P-1
# Solvent Accessible Volume =       519
# Electrons Found in S.A.V. =       144
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.711 0.322 0.105 !       2.79 eA-3
C102 0.630 0.350 0.127 !       2.65 eA-3
C103 0.696 0.513 0.093 !       2.60 eA-3
C104 0.775 0.402 0.081 !       2.43 eA-3
C105 0.897 0.493 0.501 !       2.26 eA-3
C106 0.749 0.477 0.111 !       2.07 eA-3
C107 0.605 0.451 0.126 !       2.06 eA-3
C108 0.975 0.396 0.473 !       2.05 eA-3
C109 0.635 0.402 0.155 !       2.04 eA-3
C110 0.646 0.455 0.156 !       2.04 eA-3
C111 0.620 0.492 0.094 !       1.99 eA-3
C112 0.993 0.439 0.451 !       1.95 eA-3
C113 0.906 0.477 0.455 !       1.79 eA-3
Q114 0.339 0.297 0.235 !       1.69 eA-3
C115 0.996 0.468 0.475 !       1.61 eA-3
Q116 0.381 0.143 0.174 !       1.52 eA-3
Q117 0.401 0.109 0.233 !       1.47 eA-3
C118 0.686 0.445 0.045 !       1.47 eA-3
Q119 0.407 0.238 0.191 !       1.39 eA-3
Q120 0.441 0.245 0.250 !       1.32 eA-3
Q121 0.348 0.232 0.230 !       1.31 eA-3
Q122 0.255 0.268 0.202 !       1.30 eA-3
C123 0.738 0.368 0.034 !       1.29 eA-3
Q124 0.282 0.237 0.267 !       1.29 eA-3
Q125 0.379 0.252 0.280 !       1.29 eA-3
Q126 0.224 0.138 0.220 !       1.27 eA-3
Q127 0.345 0.298 0.198 !       1.21 eA-3
Q128 0.315 0.174 0.283 !       1.21 eA-3
C129 0.920 0.563 0.453 !       1.20 eA-3
C130 0.547 0.447 0.063 !       1.16 eA-3
C131 0.705 0.371 0.154 !       1.15 eA-3
Q132 0.345 0.092 0.214 !       1.14 eA-3
Q133 0.373 0.191 0.217 !       1.11 eA-3
Q134 0.320 0.144 0.207 !       1.09 eA-3
C135 0.091 0.372 0.489 !       1.08 eA-3
C136 0.602 0.431 0.029 !       1.07 eA-3
C137 0.846 0.591 0.467 !       1.07 eA-3
Q138 0.287 0.090 0.236 !       1.06 eA-3
C139 0.069 0.473 0.426 !       1.05 eA-3
Q140 0.682 0.956 0.109 !       1.05 eA-3
C141 0.821 0.517 0.452 !       1.05 eA-3
Q142 0.254 0.185 0.169 !       1.04 eA-3
Q143 0.964 0.440 0.393 !       1.04 eA-3
Q144 0.444 0.343 0.252 !       1.03 eA-3
Q145 0.346 0.343 0.190 !       1.03 eA-3
Q146 0.343 0.246 0.328 !       1.02 eA-3
Q147 0.962 0.258 0.000 !       0.97 eA-3
C148 0.687 0.592 0.091 !       0.97 eA-3
Q149 0.057 0.546 0.330 !       0.96 eA-3
Q150 0.254 0.158 0.247 !       0.96 eA-3
Q151 0.465 0.172 0.235 !       0.96 eA-3
Q152 0.376 0.044 0.170 !       0.95 eA-3
Q153 0.188 0.108 0.155 !       0.94 eA-3
Q154 0.320 0.223 0.199 !       0.94 eA-3
C155 0.867 0.606 0.108 !       0.93 eA-3
Q156 0.092 0.345 0.388 !       0.92 eA-3
Q157 0.666 0.545 0.189 !       0.92 eA-3
Q158 0.108 0.641 0.484 !       0.92 eA-3
Q159 0.221 0.091 0.263 !       0.91 eA-3
C160 0.601 0.562 0.093 !       0.90 eA-3
C161 0.713 0.498 0.206 !       0.88 eA-3
Q162 0.220 0.047 0.189 !       0.88 eA-3
Q163 0.779 0.376 0.438 !       0.88 eA-3
Q164 0.035 0.781 0.249 !       0.87 eA-3
C165 0.837 0.315 0.079 !       0.87 eA-3
Q166 0.991 0.421 0.324 !       0.86 eA-3
Q167 0.377 0.172 0.124 !       0.86 eA-3
Q168 0.339 0.222 0.157 !       0.86 eA-3
Q169 0.131 0.142 0.186 !       0.86 eA-3
Q170 0.349 0.358 0.237 !       0.86 eA-3
Q171 0.964 0.545 0.031 !       0.85 eA-3
Q172 0.491 0.236 0.173 !       0.84 eA-3
Q173 0.694 0.231 0.436 !       0.83 eA-3
Q174 0.657 0.228 0.066 !       0.82 eA-3
Q175 0.465 0.358 0.347 !       0.82 eA-3
Q176 0.500 0.279 0.219 !       0.82 eA-3
Q177 0.499 0.954 0.033 !       0.82 eA-3
C178 0.906 0.389 0.093 !       0.81 eA-3
Q179 0.887 0.250 0.064 !       0.80 eA-3
Q180 0.460 0.378 0.172 !       0.79 eA-3
C181 0.997 0.246 0.486 !       0.79 eA-3
Q182 0.178 0.076 0.219 !       0.79 eA-3
Q183 0.718 0.558 0.045 !       0.78 eA-3
Q184 0.157 0.622 0.030 !       0.78 eA-3
Q185 0.964 0.641 0.108 !       0.78 eA-3
Q186 0.276 0.909 0.141 !       0.78 eA-3
Q187 0.996 0.520 0.404 !       0.78 eA-3
Q188 1.006 0.046 0.013 !       0.77 eA-3
Q189 0.304 0.199 0.079 !       0.77 eA-3
Q190 0.652 0.662 0.406 !       0.77 eA-3
Q191 0.241 0.842 0.158 !       0.76 eA-3
Q192 0.873 0.174 0.033 !       0.76 eA-3
Q193 0.289 0.657 0.266 !       0.76 eA-3
Q194 0.593 0.266 0.297 !       0.76 eA-3
C195 0.658 0.350 0.017 !       0.76 eA-3
Q196 0.316 0.452-0.002 !       0.76 eA-3
Q197 0.399 0.268 0.019 !       0.76 eA-3
Q198 0.436 0.312 0.186 !       0.75 eA-3
Q199 0.155 0.410 0.437 !       0.75 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 153 46 ' '
2 0.500 0.500 1.000 365 98 ' '

_platon_squeeze_void_probe_radius 1.20

_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_dme-43
_database_code_depnum_ccdc_archive 'CCDC 1876024'
loop_
_audit_author_name
_audit_author_address
'Daniel Mendoza-Espinosa'
;Universidad Autonoma del Estado de Hidalgo
Mexico
;
_audit_update_record             
;
2018-10-29 deposited with the CCDC.	2020-04-16 downloaded from the CCDC.
;
_audit_creation_date             2018-09-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H46 Au B N8'
_chemical_formula_sum            'C36 H46 Au B N8'
_chemical_formula_weight         798.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 H26 N8 Au K'
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                   10.7562(4)
_cell_length_b                   12.2016(4)
_cell_length_c                   16.3263(5)
_cell_angle_alpha                92.925(3)
_cell_angle_beta                 97.466(3)
_cell_angle_gamma                115.809(4)
_cell_volume                     1898.67(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19222
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7220
_cell_measurement_theta_min      3.5470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.909
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            68532
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.750
_diffrn_reflns_theta_min         3.025
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3659
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -43.00   66.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       -9.9610   77.0000  -60.0000 109

#__ type_ start__ end____ width___ exp.time_
  2 omega  -21.00   88.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454   77.0000 -120.0000 109

#__ type_ start__ end____ width___ exp.time_
  3 omega  -21.00   88.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454   77.0000 -180.0000 109

#__ type_ start__ end____ width___ exp.time_
  4 omega  -21.00   88.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454   77.0000   60.0000 109

#__ type_ start__ end____ width___ exp.time_
  5 omega  -84.00   14.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -37.0000  -90.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega  -25.00   52.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000   90.0000 77

#__ type_ start__ end____ width___ exp.time_
  7 omega  -25.00   52.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000 -120.0000 77

#__ type_ start__ end____ width___ exp.time_
  8 omega  -25.00   52.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000   30.0000 77

#__ type_ start__ end____ width___ exp.time_
  9 omega  -65.00   44.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -77.0000  -90.0000 109

#__ type_ start__ end____ width___ exp.time_
 10 omega  -25.00   52.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000  150.0000 77

#__ type_ start__ end____ width___ exp.time_
 11 omega  -25.00   31.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       -9.9610  -99.0000  -90.0000 56

#__ type_ start__ end____ width___ exp.time_
 12 omega  -25.00   52.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000 -180.0000 77

#__ type_ start__ end____ width___ exp.time_
 13 omega  -25.00   32.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -99.0000  -90.0000 57

#__ type_ start__ end____ width___ exp.time_
 14 omega  -50.00   45.00   1.0000    6.4150
omega____ theta____ kappa____ phi______ frames
    -       11.4454  -80.0000  -55.0000 95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0489845000
_diffrn_orient_matrix_UB_12      0.0177682000
_diffrn_orient_matrix_UB_13      0.0375289000
_diffrn_orient_matrix_UB_21      -0.0178395000
_diffrn_orient_matrix_UB_22      -0.0624885000
_diffrn_orient_matrix_UB_23      0.0039363000
_diffrn_orient_matrix_UB_31      0.0529726000
_diffrn_orient_matrix_UB_32      0.0032627000
_diffrn_orient_matrix_UB_33      -0.0228976000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7859
_reflns_number_total             10089
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.483
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         10089
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.059
_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)+(0.0125P)²+1.3136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0476
_refine_ls_wR_factor_ref         0.0547
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), B1(H1), C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C28(H28), C29(H29), C30(H30), C31(H31), C8(H8), C33(H33),
 C7(H7), C6(H6), C36(H36), C34(H34), C19(H19), C32(H32), C35(H35), C20(H20),
 C18(H18)
2.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C23(H23a,H23b,H23c), C11(H11a,H11b,
 H11c), C12(H12a,H12b,H12c), C27(H27a,H27b,H27c), C24(H24a,H24b,H24c), C26(H26a,
 H26b,H26c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Au1 Au 0.57611(2) 0.60729(2) 0.25464(2) 0.03978(4) Uani 1 1 d . . . . .
N3 N 0.3649(2) 0.5441(2) 0.22748(14) 0.0419(6) Uani 1 1 d . . . . .
N1 N 0.8556(2) 0.6526(2) 0.34934(14) 0.0433(6) Uani 1 1 d . . . . .
N2 N 0.8751(2) 0.7211(2) 0.23158(14) 0.0389(5) Uani 1 1 d . . . . .
N4 N 0.3011(3) 0.6169(2) 0.21218(16) 0.0480(6) Uani 1 1 d . . . . .
C1 C 0.7801(3) 0.6633(2) 0.28051(17) 0.0372(6) Uani 1 1 d . . . . .
N7 N 0.3779(3) 0.8316(2) 0.28159(18) 0.0598(7) Uani 1 1 d . . . . .
N5 N 0.3291(3) 0.7934(2) 0.12765(17) 0.0549(7) Uani 1 1 d . . . . .
C2 C 1.0082(3) 0.7456(3) 0.26938(19) 0.0479(7) Uani 1 1 d . . . . .
H2 H 1.0904 0.7843 0.2477 0.057 Uiso 1 1 calc R . . . .
C3 C 0.9964(3) 0.7030(3) 0.3432(2) 0.0521(8) Uani 1 1 d . . . . .
H3 H 1.0688 0.7065 0.3829 0.063 Uiso 1 1 calc R . . . .
N6 N 0.1984(3) 0.7870(3) 0.11547(19) 0.0683(8) Uani 1 1 d . . . . .
C4 C 0.8390(3) 0.7489(3) 0.14930(17) 0.0432(7) Uani 1 1 d . . . . .
C28 C 0.2637(3) 0.4310(3) 0.2256(2) 0.0540(8) Uani 1 1 d . . . . .
H28 H 0.2786 0.3625 0.2340 0.065 Uiso 1 1 calc R . . . .
N8 N 0.3558(4) 0.7911(3) 0.3556(2) 0.0809(10) Uani 1 1 d . . . . .
C9 C 0.7864(3) 0.6550(3) 0.08327(19) 0.0520(8) Uani 1 1 d . . . . .
C16 C 0.7958(3) 0.5916(3) 0.41844(19) 0.0507(8) Uani 1 1 d . . . . .
C29 C 0.1350(4) 0.4291(3) 0.2095(2) 0.0645(10) Uani 1 1 d . . . . .
H29 H 0.0477 0.3620 0.2053 0.077 Uiso 1 1 calc R . . . .
C30 C 0.1630(3) 0.5479(3) 0.2011(2) 0.0646(10) Uani 1 1 d . . . . .
H30 H 0.0960 0.5763 0.1895 0.078 Uiso 1 1 calc R . . . .
C5 C 0.8590(4) 0.8680(3) 0.1407(2) 0.0566(9) Uani 1 1 d . . . . .
C10 C 0.9186(4) 0.9689(3) 0.2125(2) 0.0697(11) Uani 1 1 d . . . . .
H10 H 0.9361 0.9332 0.2625 0.084 Uiso 1 1 calc R . . . .
C31 C 0.3938(4) 0.8401(3) 0.0636(3) 0.0714(11) Uani 1 1 d . . . . .
H31 H 0.4837 0.8528 0.0574 0.086 Uiso 1 1 calc R . . . .
C17 C 0.7732(4) 0.6595(4) 0.4801(2) 0.0632(10) Uani 1 1 d . . . . .
C13 C 0.7697(4) 0.5275(3) 0.0926(2) 0.0619(9) Uani 1 1 d . . . . .
H13 H 0.8047 0.5260 0.1508 0.074 Uiso 1 1 calc R . . . .
C8 C 0.7510(4) 0.6854(4) 0.0052(2) 0.0710(11) Uani 1 1 d . . . . .
H8 H 0.7163 0.6259 -0.0407 0.085 Uiso 1 1 calc R . . . .
C22 C 0.8107(5) 0.7941(4) 0.4806(2) 0.0751(11) Uani 1 1 d . . . . .
H22 H 0.8630 0.8230 0.4350 0.090 Uiso 1 1 calc R . . . .
C14 C 0.6165(4) 0.4317(4) 0.0725(3) 0.0843(13) Uani 1 1 d . . . . .
H14A H 0.5624 0.4545 0.1059 0.126 Uiso 1 1 calc GR . . . .
H14B H 0.6095 0.3531 0.0843 0.126 Uiso 1 1 calc GR . . . .
H14C H 0.5813 0.4274 0.0147 0.126 Uiso 1 1 calc GR . . . .
C21 C 0.7645(4) 0.4689(3) 0.4187(2) 0.0670(10) Uani 1 1 d . . . . .
C33 C 0.1864(5) 0.8308(4) 0.0443(3) 0.0798(12) Uani 1 1 d . . . . .
H33 H 0.1069 0.8374 0.0205 0.096 Uiso 1 1 calc R . . . .
C7 C 0.7662(5) 0.8007(5) -0.0050(2) 0.0851(13) Uani 1 1 d . . . . .
H7 H 0.7392 0.8179 -0.0573 0.102 Uiso 1 1 calc R . . . .
B1 B 0.3862(4) 0.7561(3) 0.2058(3) 0.0553(10) Uani 1 1 d . . . . .
H1 H 0.4844 0.7748 0.2052 0.066 Uiso 1 1 calc R . . . .
C6 C 0.8208(5) 0.8912(4) 0.0610(3) 0.0806(12) Uani 1 1 d . . . . .
H6 H 0.8326 0.9697 0.0525 0.097 Uiso 1 1 calc R . . . .
C36 C 0.3701(5) 0.8855(4) 0.4063(3) 0.0891(14) Uani 1 1 d . . . . .
H36 H 0.3604 0.8827 0.4620 0.107 Uiso 1 1 calc R . . . .
C34 C 0.4005(5) 0.9486(4) 0.2871(3) 0.0969(16) Uani 1 1 d . . . . .
H34 H 0.4140 0.9965 0.2435 0.116 Uiso 1 1 calc R . . . .
C19 C 0.6806(5) 0.4755(5) 0.5468(3) 0.1006(16) Uani 1 1 d . . . . .
H19 H 0.6413 0.4358 0.5908 0.121 Uiso 1 1 calc R . . . .
C15 C 0.8564(4) 0.4936(4) 0.0387(3) 0.0910(14) Uani 1 1 d . . . . .
H15A H 0.8186 0.4868 -0.0189 0.136 Uiso 1 1 calc GR . . . .
H15B H 0.8535 0.4166 0.0513 0.136 Uiso 1 1 calc GR . . . .
H15C H 0.9517 0.5561 0.0499 0.136 Uiso 1 1 calc GR . . . .
C25 C 0.7915(6) 0.3980(4) 0.3512(3) 0.0929(15) Uani 1 1 d . . . . .
H25 H 0.8456 0.4570 0.3156 0.111 Uiso 1 1 calc R . . . .
C32 C 0.3059(5) 0.8655(4) 0.0097(3) 0.0900(14) Uani 1 1 d . . . . .
H32 H 0.3227 0.8990 -0.0400 0.108 Uiso 1 1 calc R . . . .
C35 C 0.4004(6) 0.9861(4) 0.3668(3) 0.1047(17) Uani 1 1 d . . . . .
H35 H 0.4175 1.0639 0.3892 0.126 Uiso 1 1 calc R . . . .
C20 C 0.7053(5) 0.4120(4) 0.4858(3) 0.0892(14) Uani 1 1 d . . . . .
H20 H 0.6826 0.3296 0.4884 0.107 Uiso 1 1 calc R . . . .
C18 C 0.7120(5) 0.5958(5) 0.5452(2) 0.0907(14) Uani 1 1 d . . . . .
H18 H 0.6929 0.6367 0.5877 0.109 Uiso 1 1 calc R . . . .
C23 C 0.6807(6) 0.8163(5) 0.4641(4) 0.129(2) Uani 1 1 d . . . . .
H23A H 0.6216 0.7672 0.4137 0.193 Uiso 1 1 calc GR . . . .
H23B H 0.7088 0.9014 0.4585 0.193 Uiso 1 1 calc GR . . . .
H23C H 0.6301 0.7942 0.5097 0.193 Uiso 1 1 calc GR . . . .
C11 C 0.8167(7) 1.0192(6) 0.2276(4) 0.143(2) Uani 1 1 d . . . . .
H11A H 0.7866 1.0440 0.1769 0.215 Uiso 1 1 calc GR . . . .
H11B H 0.8617 1.0886 0.2697 0.215 Uiso 1 1 calc GR . . . .
H11C H 0.7370 0.9569 0.2457 0.215 Uiso 1 1 calc GR . . . .
C12 C 1.0579(6) 1.0693(5) 0.2001(4) 0.148(3) Uani 1 1 d . . . . .
H12A H 1.1222 1.0352 0.1947 0.221 Uiso 1 1 calc GR . . . .
H12B H 1.0950 1.1315 0.2471 0.221 Uiso 1 1 calc GR . . . .
H12C H 1.0448 1.1047 0.1505 0.221 Uiso 1 1 calc GR . . . .
C27 C 0.6552(8) 0.3078(5) 0.2972(4) 0.156(3) Uani 1 1 d . . . . .
H27A H 0.5989 0.2488 0.3303 0.234 Uiso 1 1 calc GR . . . .
H27B H 0.6750 0.2664 0.2528 0.234 Uiso 1 1 calc GR . . . .
H27C H 0.6054 0.3511 0.2743 0.234 Uiso 1 1 calc GR . . . .
C24 C 0.9048(7) 0.8702(5) 0.5601(3) 0.155(3) Uani 1 1 d . . . . .
H24A H 0.8616 0.8377 0.6070 0.233 Uiso 1 1 calc GR . . . .
H24B H 0.9193 0.9535 0.5594 0.233 Uiso 1 1 calc GR . . . .
H24C H 0.9934 0.8676 0.5644 0.233 Uiso 1 1 calc GR . . . .
C26 C 0.8797(8) 0.3345(6) 0.3854(4) 0.157(3) Uani 1 1 d . . . . .
H26A H 0.9673 0.3947 0.4165 0.236 Uiso 1 1 calc GR . . . .
H26B H 0.8969 0.2928 0.3399 0.236 Uiso 1 1 calc GR . . . .
H26C H 0.8299 0.2762 0.4210 0.236 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 N3 2.032(2) . ?
Au1 C1 1.971(3) . ?
N3 N4 1.352(3) . ?
N3 C28 1.331(4) . ?
N1 C1 1.345(3) . ?
N1 C3 1.384(4) . ?
N1 C16 1.448(4) . ?
N2 C1 1.350(3) . ?
N2 C2 1.378(4) . ?
N2 C4 1.448(3) . ?
N4 C30 1.332(4) . ?
N4 B1 1.557(4) . ?
N7 N8 1.339(4) . ?
N7 B1 1.540(5) . ?
N7 C34 1.336(5) . ?
N5 N6 1.361(4) . ?
N5 C31 1.344(4) . ?
N5 B1 1.521(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.336(4) . ?
C3 H3 0.9300 . ?
N6 C33 1.317(4) . ?
C4 C9 1.395(4) . ?
C4 C5 1.391(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.365(5) . ?
N8 C36 1.323(5) . ?
C9 C13 1.505(5) . ?
C9 C8 1.397(5) . ?
C16 C17 1.383(5) . ?
C16 C21 1.384(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.363(5) . ?
C30 H30 0.9300 . ?
C5 C10 1.508(5) . ?
C5 C6 1.393(5) . ?
C10 H10 0.9800 . ?
C10 C11 1.508(6) . ?
C10 C12 1.514(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.353(6) . ?
C17 C22 1.510(5) . ?
C17 C18 1.410(5) . ?
C13 H13 0.9800 . ?
C13 C14 1.527(5) . ?
C13 C15 1.525(5) . ?
C8 H8 0.9300 . ?
C8 C7 1.365(6) . ?
C22 H22 0.9800 . ?
C22 C23 1.530(7) . ?
C22 C24 1.513(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 C25 1.501(6) . ?
C21 C20 1.401(5) . ?
C33 H33 0.9300 . ?
C33 C32 1.376(6) . ?
C7 H7 0.9300 . ?
C7 C6 1.370(6) . ?
B1 H1 0.9800 . ?
C6 H6 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.346(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.357(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.353(6) . ?
C19 C18 1.358(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C25 H25 0.9800 . ?
C25 C27 1.516(7) . ?
C25 C26 1.535(7) . ?
C32 H32 0.9300 . ?
C35 H35 0.9300 . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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 Au1 N3 178.25(10) . . ?
N4 N3 Au1 123.83(18) . . ?
C28 N3 Au1 129.4(2) . . ?
C28 N3 N4 106.7(3) . . ?
C1 N1 C3 110.8(2) . . ?
C1 N1 C16 124.2(2) . . ?
C3 N1 C16 125.0(3) . . ?
C1 N2 C2 110.9(2) . . ?
C1 N2 C4 123.7(2) . . ?
C2 N2 C4 125.3(2) . . ?
N3 N4 B1 121.7(3) . . ?
C30 N4 N3 108.5(3) . . ?
C30 N4 B1 129.7(3) . . ?
N1 C1 Au1 128.5(2) . . ?
N1 C1 N2 104.7(2) . . ?
N2 C1 Au1 126.8(2) . . ?
N8 N7 B1 124.3(3) . . ?
C34 N7 N8 108.8(3) . . ?
C34 N7 B1 126.7(3) . . ?
N6 N5 B1 121.8(3) . . ?
C31 N5 N6 109.6(3) . . ?
C31 N5 B1 128.6(3) . . ?
N2 C2 H2 126.6 . . ?
C3 C2 N2 106.8(3) . . ?
C3 C2 H2 126.6 . . ?
N1 C3 H3 126.6 . . ?
C2 C3 N1 106.8(3) . . ?
C2 C3 H3 126.6 . . ?
C33 N6 N5 105.5(3) . . ?
C9 C4 N2 118.3(3) . . ?
C5 C4 N2 118.0(3) . . ?
C5 C4 C9 123.7(3) . . ?
N3 C28 H28 124.6 . . ?
N3 C28 C29 110.7(3) . . ?
C29 C28 H28 124.6 . . ?
C36 N8 N7 106.3(3) . . ?
C4 C9 C13 123.4(3) . . ?
C4 C9 C8 116.4(3) . . ?
C8 C9 C13 120.2(3) . . ?
C17 C16 N1 118.0(3) . . ?
C17 C16 C21 124.0(3) . . ?
C21 C16 N1 118.1(3) . . ?
C28 C29 H29 127.7 . . ?
C30 C29 C28 104.5(3) . . ?
C30 C29 H29 127.7 . . ?
N4 C30 C29 109.5(3) . . ?
N4 C30 H30 125.2 . . ?
C29 C30 H30 125.2 . . ?
C4 C5 C10 123.0(3) . . ?
C4 C5 C6 116.6(3) . . ?
C6 C5 C10 120.4(3) . . ?
C5 C10 H10 107.4 . . ?
C5 C10 C11 112.0(4) . . ?
C5 C10 C12 110.9(4) . . ?
C11 C10 H10 107.4 . . ?
C11 C10 C12 111.7(4) . . ?
C12 C10 H10 107.4 . . ?
N5 C31 H31 125.8 . . ?
N5 C31 C32 108.4(4) . . ?
C32 C31 H31 125.8 . . ?
C16 C17 C22 123.8(3) . . ?
C16 C17 C18 116.0(4) . . ?
C18 C17 C22 120.2(4) . . ?
C9 C13 H13 107.7 . . ?
C9 C13 C14 112.1(3) . . ?
C9 C13 C15 111.4(3) . . ?
C14 C13 H13 107.7 . . ?
C15 C13 H13 107.7 . . ?
C15 C13 C14 110.0(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.4(4) . . ?
C7 C8 H8 119.3 . . ?
C17 C22 H22 107.2 . . ?
C17 C22 C23 112.1(4) . . ?
C17 C22 C24 112.6(4) . . ?
C23 C22 H22 107.2 . . ?
C24 C22 H22 107.2 . . ?
C24 C22 C23 110.3(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C21 C25 122.7(3) . . ?
C16 C21 C20 116.8(4) . . ?
C20 C21 C25 120.5(4) . . ?
N6 C33 H33 124.2 . . ?
N6 C33 C32 111.6(4) . . ?
C32 C33 H33 124.2 . . ?
C8 C7 H7 119.7 . . ?
C8 C7 C6 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
N4 B1 H1 109.2 . . ?
N7 B1 N4 109.6(3) . . ?
N7 B1 H1 109.2 . . ?
N5 B1 N4 111.7(3) . . ?
N5 B1 N7 108.0(3) . . ?
N5 B1 H1 109.2 . . ?
C5 C6 H6 119.4 . . ?
C7 C6 C5 121.3(4) . . ?
C7 C6 H6 119.4 . . ?
N8 C36 H36 124.3 . . ?
N8 C36 C35 111.4(4) . . ?
C35 C36 H36 124.3 . . ?
N7 C34 H34 125.6 . . ?
N7 C34 C35 108.8(4) . . ?
C35 C34 H34 125.6 . . ?
C20 C19 H19 119.3 . . ?
C20 C19 C18 121.4(4) . . ?
C18 C19 H19 119.3 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C25 H25 107.2 . . ?
C21 C25 C27 110.8(5) . . ?
C21 C25 C26 112.5(4) . . ?
C27 C25 H25 107.2 . . ?
C27 C25 C26 111.6(5) . . ?
C26 C25 H25 107.2 . . ?
C31 C32 C33 104.9(4) . . ?
C31 C32 H32 127.5 . . ?
C33 C32 H32 127.5 . . ?
C36 C35 C34 104.7(4) . . ?
C36 C35 H35 127.6 . . ?
C34 C35 H35 127.6 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20 119.6 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
