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

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2020132'
loop_
_audit_author_name
_audit_author_address
'Makoto Yamashita'
;Nagoya University
Japan
;
_audit_update_record             
;
2020-07-31 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;
_audit_creation_date             2020-07-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H50 Au B N2'
_chemical_formula_sum            'C41 H50 Au B N2'
_chemical_formula_weight         778.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C41 H50Au B N2'
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                   10.5714(3)
_cell_length_b                   18.1828(6)
_cell_length_c                   20.5890(9)
_cell_angle_alpha                72.838(3)
_cell_angle_beta                 89.216(3)
_cell_angle_gamma                74.717(3)
_cell_volume                     3638.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9760
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      30.4610
_cell_measurement_theta_min      2.0420
_shelx_estimated_absorpt_T_max   0.813
_shelx_estimated_absorpt_T_min   0.620
_exptl_absorpt_coefficient_mu    4.073
_exptl_absorpt_correction_T_max  0.914
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.76a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 14 27 0.0255
2 -15 -26 0.0255
-6 13 -12 0.0627
1 20 -11 0.0694
-3 -20 10 0.0548
7 21 -8 0.0663
-15 -9 3 0.0398
-12 6 -5 0.0482
-7 -17 14 0.0502
13 -2 -15 0.0261
5 19 -12 0.0641
0 -21 7 0.0541
-14 -16 -6 0.0426
14 12 9 0.0359
-8 7 -16 0.0543

_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.053
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.3432 13.8877 26.8452 -0.9417 0.3332 -0.0459
2.2360 -14.6531 -26.4971 0.9427 -0.3335 0.0089
-6.2173 13.2629 -12.0266 0.1986 0.5611 0.8036
1.3012 19.5674 -10.8071 0.0379 0.1069 0.9935
-3.3358 -20.4023 9.9575 0.0087 0.0248 -0.9997
7.2570 20.8585 -7.6329 -0.1026 -0.2901 0.9515
-14.6393 -9.2861 2.9316 0.1209 0.9207 -0.3712
-12.1841 6.3697 -4.8703 0.1194 0.9088 0.3999
-7.0128 -16.8807 13.9535 -0.1330 0.3208 -0.9378
12.5572 -1.7903 -14.6476 0.3746 -0.9036 0.2080
5.0010 18.9268 -12.1748 0.0655 -0.1579 0.9853
-0.4474 -21.0959 7.3540 0.0768 -0.1854 -0.9797
-13.5065 -16.4367 -5.9337 0.4646 0.7586 -0.4569
13.9791 12.4676 9.2564 -0.5086 -0.8304 0.2276
-8.4547 7.0633 -15.6093 0.3967 0.6477 0.6505

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.9821
_diffrn_reflns_Laue_measured_fraction_max 0.9821
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21641
_diffrn_reflns_point_group_measured_fraction_full 0.9821
_diffrn_reflns_point_group_measured_fraction_max 0.9821
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.065
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'Rigaku HyPix-6000 area detector'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.9821
_diffrn_measured_fraction_theta_max 0.9821
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00   7.14   0.38   30.00    --   -4.24 -37.00 -60.00  103
  2  ω     30.00  67.62   0.38   30.00    --   -4.24  57.00 -60.00   99
  3  ω    -14.00  20.20   0.38   30.00    --   -4.24 -99.00 120.00   90
  4  ω    -66.00   4.30   0.38   30.00    --   -4.24 -37.00-180.00  185
  5  ω    -19.00  38.00   0.38   30.00    --    5.65 -99.00 150.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB Synergy-R'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0054291000
_diffrn_orient_matrix_UB_12      -0.0134855000
_diffrn_orient_matrix_UB_13      -0.0285777000
_diffrn_orient_matrix_UB_21      -0.0694153000
_diffrn_orient_matrix_UB_22      0.0105680000
_diffrn_orient_matrix_UB_23      0.0008860000
_diffrn_orient_matrix_UB_31      -0.0036902000
_diffrn_orient_matrix_UB_32      0.0388093000
_diffrn_orient_matrix_UB_33      -0.0221106000
_diffrn_oxdiff_digest_frames     
;
017ffeb1fcd7df8c1e43a2b36eda4767da006271b44
;
_diffrn_oxdiff_digest_hkl        
;
01d9778f7bac164176ace4e69714f9ff1ca47f
;
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              PhotonJet-R
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17682
_reflns_number_total             21641
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.76a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.76a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.76a (Rigaku OD, 2020)'
_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         2.751
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     935
_refine_ls_number_reflns         21641
_refine_ls_number_restraints     348
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      1.048
_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)+(0.0949P)²+0.7970P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1313
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5387(7)
 0.4613(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90 \\sim C91: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C92 \\sim C93 \\sim C94 \\sim C95 \\sim C96 \\sim C97 \\sim C98: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(B1) = Uanis(C42)
Uanis(B2) = Uanis(C92)
4. Rigid body (RIGU) restrains
 C35, C36, C37, C38, C39, C40, C41
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C42, C43, C44, C45, C46, C47, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C86, C87, C88, C89, C90, C91
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C92, C93, C94, C95, C96, C97, C98
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C42)=Sof(C43)=Sof(C44)=Sof(H44)=Sof(C45)=Sof(H45)=Sof(C46)=Sof(H46)=
 Sof(C47)=Sof(H47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=1-FVAR(1)
 Sof(C35)=Sof(C36)=Sof(C37)=Sof(H37)=Sof(C38)=Sof(H38)=Sof(C39)=Sof(H39)=
 Sof(C40)=Sof(H40)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(1)
 Sof(C92)=Sof(C93)=Sof(C94)=Sof(H94)=Sof(C95)=Sof(H95)=Sof(C96)=Sof(H96)=
 Sof(C97)=Sof(H97)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=1-FVAR(2)
 Sof(C85)=Sof(C86)=Sof(C87)=Sof(H87)=Sof(C88)=Sof(H88)=Sof(C89)=Sof(H89)=
 Sof(C90)=Sof(H90)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=FVAR(2)
 Sof(H70A)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C74)=Sof(H74A)=Sof(H74B)=
 Sof(H74C)=1-FVAR(3)
 Sof(H70)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=
 Sof(H72C)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25), C58(H58), C61(H61), C70(H70),
 C70(H70A), C75(H75)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C30(H30), C31(H31), C32(H32), C33(H33), C37(H37), C38(H38), C39(H39), C40(H40),
  C44(H44), C45(H45), C46(H46), C47(H47), C50(H50), C51(H51), C54(H54),
 C55(H55), C56(H56), C66(H66), C67(H67), C68(H68), C80(H80), C81(H81), C82(H82),
  C83(H83), C87(H87), C88(H88), C89(H89), C90(H90), C94(H94), C95(H95),
 C96(H96), C97(H97)
6.c Fitted hexagon refined as free rotating group:
 C78(C79,C80,C81,C82,C83), C85(C86,C87,C88,C89,C90), C92(C93,C94,C95,C96,C97)
6.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C34(H34A,H34B,H34C), C41(H41A,H41B,H41C), C48(H48A,H48B,H48C),
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C71(H71A,H71B,H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,
 H74B,H74C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C84(H84A,H84B,H84C),
 C91(H91A,H91B,H91C), C98(H98A,H98B,H98C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.8842(8) 0.2197(5) 0.7717(4) 0.0266(16) Uani 1 1 d . . . . .
Au1 Au 0.81617(2) 0.24703(2) 0.85946(2) 0.02198(10) Uani 1 1 d . . . . .
C1 C 0.7552(6) 0.2741(4) 0.9494(3) 0.0188(13) Uani 1 1 d . . . . .
N1 N 0.6990(5) 0.3470(3) 0.9575(3) 0.0203(12) Uani 1 1 d . . . . .
C2 C 0.6731(7) 0.3404(4) 1.0258(4) 0.0250(15) Uani 1 1 d . . . . .
H2 H 0.634206 0.382711 1.044049 0.030 Uiso 1 1 calc R . . . .
C3 C 0.7146(7) 0.2620(4) 1.0601(4) 0.0265(15) Uani 1 1 d . . . . .
H3 H 0.709738 0.238194 1.107499 0.032 Uiso 1 1 calc R . . . .
N2 N 0.7662(5) 0.2222(3) 1.0130(3) 0.0218(12) Uani 1 1 d . . . . .
C4 C 0.6565(6) 0.4210(4) 0.9025(4) 0.0225(15) Uani 1 1 d . . . . .
C5 C 0.7508(7) 0.4602(5) 0.8705(4) 0.0263(16) Uani 1 1 d . . . . .
C6 C 0.7031(7) 0.5322(5) 0.8211(4) 0.0291(17) Uani 1 1 d . . . . .
H6 H 0.763395 0.559986 0.798314 0.035 Uiso 1 1 calc R . . . .
C7 C 0.5709(7) 0.5655(5) 0.8034(4) 0.0332(18) Uani 1 1 d . . . . .
H7 H 0.541226 0.616046 0.769724 0.040 Uiso 1 1 calc R . . . .
C8 C 0.4801(7) 0.5254(5) 0.8348(4) 0.0339(18) Uani 1 1 d . . . . .
H8 H 0.389038 0.548520 0.821788 0.041 Uiso 1 1 calc R . . . .
C9 C 0.5213(7) 0.4523(4) 0.8845(4) 0.0240(15) Uani 1 1 d . . . . .
C10 C 0.8962(7) 0.4224(5) 0.8920(4) 0.0292(17) Uani 1 1 d . . . . .
H10 H 0.912122 0.362971 0.905975 0.035 Uiso 1 1 calc R . . . .
C11 C 0.9337(8) 0.4445(7) 0.9525(5) 0.049(2) Uani 1 1 d . . . . .
H11A H 0.920799 0.502471 0.939713 0.074 Uiso 1 1 calc GR . . . .
H11B H 1.026241 0.417065 0.967334 0.074 Uiso 1 1 calc GR . . . .
H11C H 0.878498 0.428390 0.989726 0.074 Uiso 1 1 calc GR . . . .
C12 C 0.9831(8) 0.4458(6) 0.8330(4) 0.045(2) Uani 1 1 d . . . . .
H12A H 0.955471 0.432625 0.793563 0.068 Uiso 1 1 calc GR . . . .
H12B H 1.075140 0.416410 0.847311 0.068 Uiso 1 1 calc GR . . . .
H12C H 0.973954 0.503434 0.820516 0.068 Uiso 1 1 calc GR . . . .
C13 C 0.4237(7) 0.4052(5) 0.9142(4) 0.0317(17) Uani 1 1 d . . . . .
H13 H 0.470841 0.359164 0.953735 0.038 Uiso 1 1 calc R . . . .
C14 C 0.3792(9) 0.3705(6) 0.8628(5) 0.049(2) Uani 1 1 d . . . . .
H14A H 0.332588 0.414104 0.823164 0.073 Uiso 1 1 calc GR . . . .
H14B H 0.320204 0.338007 0.883779 0.073 Uiso 1 1 calc GR . . . .
H14C H 0.455991 0.337001 0.848256 0.073 Uiso 1 1 calc GR . . . .
C15 C 0.3069(9) 0.4549(7) 0.9416(6) 0.060(3) Uani 1 1 d . . . . .
H15A H 0.339343 0.474798 0.975601 0.090 Uiso 1 1 calc GR . . . .
H15B H 0.249418 0.421446 0.962675 0.090 Uiso 1 1 calc GR . . . .
H15C H 0.257468 0.500237 0.903941 0.090 Uiso 1 1 calc GR . . . .
C16 C 0.8194(7) 0.1369(4) 1.0307(4) 0.0251(15) Uani 1 1 d . . . . .
C17 C 0.7429(7) 0.0917(4) 1.0151(4) 0.0274(16) Uani 1 1 d . . . . .
C18 C 0.7943(8) 0.0084(5) 1.0375(4) 0.0342(18) Uani 1 1 d . . . . .
H18 H 0.745422 -0.024271 1.027292 0.041 Uiso 1 1 calc R . . . .
C19 C 0.9129(8) -0.0266(5) 1.0735(4) 0.0324(18) Uani 1 1 d . . . . .
H19 H 0.944470 -0.083237 1.089051 0.039 Uiso 1 1 calc R . . . .
C20 C 0.9882(7) 0.0196(5) 1.0876(4) 0.0314(17) Uani 1 1 d . . . . .
H20 H 1.071654 -0.005996 1.111869 0.038 Uiso 1 1 calc R . . . .
C21 C 0.9440(7) 0.1023(5) 1.0671(4) 0.0278(16) Uani 1 1 d . . . . .
C22 C 0.6081(7) 0.1314(5) 0.9748(4) 0.0345(18) Uani 1 1 d . . . . .
H22 H 0.608201 0.186710 0.947022 0.041 Uiso 1 1 calc R . . . .
C23 C 0.4989(9) 0.1390(7) 1.0245(5) 0.056(3) Uani 1 1 d . . . . .
H23A H 0.495043 0.085507 1.051779 0.084 Uiso 1 1 calc GR . . . .
H23B H 0.414271 0.168097 0.998646 0.084 Uiso 1 1 calc GR . . . .
H23C H 0.517767 0.168135 1.054630 0.084 Uiso 1 1 calc GR . . . .
C24 C 0.5828(10) 0.0876(6) 0.9257(5) 0.052(2) Uani 1 1 d . . . . .
H24A H 0.655831 0.082148 0.896060 0.078 Uiso 1 1 calc GR . . . .
H24B H 0.500815 0.118038 0.897805 0.078 Uiso 1 1 calc GR . . . .
H24C H 0.575469 0.034381 0.951632 0.078 Uiso 1 1 calc GR . . . .
C25 C 1.0270(8) 0.1545(5) 1.0790(4) 0.0348(18) Uani 1 1 d . . . . .
H25 H 0.966075 0.200957 1.089906 0.042 Uiso 1 1 calc R . . . .
C26 C 1.1293(10) 0.1117(6) 1.1393(5) 0.058(3) Uani 1 1 d . . . . .
H26A H 1.085732 0.090037 1.180005 0.087 Uiso 1 1 calc GR . . . .
H26B H 1.173162 0.149654 1.147444 0.087 Uiso 1 1 calc GR . . . .
H26C H 1.194468 0.067891 1.128952 0.087 Uiso 1 1 calc GR . . . .
C27 C 1.0931(8) 0.1884(5) 1.0142(4) 0.0361(18) Uani 1 1 d . . . . .
H27A H 1.158226 0.144636 1.003736 0.054 Uiso 1 1 calc GR . . . .
H27B H 1.136813 0.226875 1.021439 0.054 Uiso 1 1 calc GR . . . .
H27C H 1.026401 0.215194 0.975988 0.054 Uiso 1 1 calc GR . . . .
C28 C 0.8340(9) 0.1606(5) 0.7424(4) 0.040(2) Uani 1 1 d . . . . .
C29 C 0.7051(10) 0.1568(6) 0.7364(5) 0.050(2) Uani 1 1 d . . . . .
C30 C 0.6787(12) 0.0950(7) 0.7123(5) 0.059(3) Uani 1 1 d . . . . .
H30 H 0.590729 0.092761 0.707366 0.070 Uiso 1 1 calc R . . . .
C31 C 0.7777(13) 0.0407(7) 0.6968(5) 0.061(3) Uani 1 1 d . . . . .
H31 H 0.757310 0.000400 0.681633 0.073 Uiso 1 1 calc R . . . .
C32 C 0.9097(13) 0.0408(7) 0.7019(5) 0.062(3) Uani 1 1 d . . . . .
H32 H 0.977820 0.001324 0.691053 0.075 Uiso 1 1 calc R . . . .
C33 C 0.9366(11) 0.0997(6) 0.7231(5) 0.053(2) Uani 1 1 d . . . . .
H33 H 1.025269 0.101659 0.725514 0.064 Uiso 1 1 calc R . . . .
C34 C 0.5966(9) 0.2152(6) 0.7511(5) 0.050(2) Uani 1 1 d . . . . .
H34A H 0.614620 0.220436 0.795888 0.075 Uiso 1 1 calc GR . . . .
H34B H 0.516221 0.197906 0.751399 0.075 Uiso 1 1 calc GR . . . .
H34C H 0.585161 0.266892 0.716178 0.075 Uiso 1 1 calc GR . . . .
C35 C 0.977(2) 0.2547(14) 0.7250(12) 0.030(4) Uani 0.498(16) 1 d . U P A 1
C36 C 1.1012(17) 0.2611(11) 0.7475(11) 0.032(4) Uani 0.498(16) 1 d . U P A 1
C37 C 1.172(2) 0.3033(13) 0.6970(12) 0.040(4) Uani 0.498(16) 1 d . U P A 1
H37 H 1.252618 0.310364 0.710525 0.048 Uiso 0.498(16) 1 calc R . P A 1
C38 C 1.127(3) 0.3342(17) 0.6286(14) 0.049(5) Uani 0.498(16) 1 d . U P A 1
H38 H 1.173611 0.364695 0.596950 0.059 Uiso 0.498(16) 1 calc R . P A 1
C39 C 1.0201(19) 0.3220(11) 0.6074(10) 0.047(4) Uani 0.498(16) 1 d . U P A 1
H39 H 0.995334 0.339786 0.559942 0.057 Uiso 0.498(16) 1 calc R . P A 1
C40 C 0.943(2) 0.2838(11) 0.6526(11) 0.038(4) Uani 0.498(16) 1 d . U P A 1
H40 H 0.865431 0.276472 0.635488 0.046 Uiso 0.498(16) 1 calc R . P A 1
C41 C 1.149(2) 0.2284(13) 0.8199(11) 0.047(5) Uani 0.498(16) 1 d . U P A 1
H41A H 1.077860 0.243961 0.848079 0.070 Uiso 0.498(16) 1 calc GR . P A 1
H41B H 1.222224 0.249583 0.827300 0.070 Uiso 0.498(16) 1 calc GR . P A 1
H41C H 1.179802 0.169948 0.832327 0.070 Uiso 0.498(16) 1 calc GR . P A 1
C42 C 1.005(3) 0.2551(15) 0.7384(11) 0.0266(16) Uani 0.502(16) 1 d . U P A 2
C43 C 1.0084(18) 0.2904(9) 0.6699(8) 0.028(3) Uani 0.502(16) 1 d . U P A 2
C44 C 1.120(3) 0.3151(15) 0.6449(14) 0.040(4) Uani 0.502(16) 1 d . U P A 2
H44 H 1.124988 0.337244 0.597278 0.049 Uiso 0.502(16) 1 calc R . P A 2
C45 C 1.223(2) 0.3073(14) 0.6893(12) 0.042(4) Uani 0.502(16) 1 d . U P A 2
H45 H 1.297435 0.325599 0.672855 0.051 Uiso 0.502(16) 1 calc R . P A 2
C46 C 1.2166(17) 0.2727(11) 0.7571(9) 0.042(4) Uani 0.502(16) 1 d . U P A 2
H46 H 1.290131 0.264062 0.787148 0.050 Uiso 0.502(16) 1 calc R . P A 2
C47 C 1.1067(19) 0.2494(12) 0.7848(12) 0.035(3) Uani 0.502(16) 1 d . U P A 2
H47 H 1.100693 0.230560 0.832620 0.042 Uiso 0.502(16) 1 calc R . P A 2
C48 C 0.8984(17) 0.3008(11) 0.6151(9) 0.035(4) Uani 0.502(16) 1 d . U P A 2
H48A H 0.915010 0.252137 0.601221 0.053 Uiso 0.502(16) 1 calc GR . P A 2
H48B H 0.898901 0.346415 0.575326 0.053 Uiso 0.502(16) 1 calc GR . P A 2
H48C H 0.812586 0.310254 0.634469 0.053 Uiso 0.502(16) 1 calc GR . P A 2
B2 B 0.5877(9) 0.7844(6) 0.7261(4) 0.0306(17) Uani 1 1 d . . . . .
Au2 Au 0.54783(2) 0.75396(2) 0.64092(2) 0.02301(10) Uani 1 1 d . . . . .
C49 C 0.5072(6) 0.7243(4) 0.5540(3) 0.0219(14) Uani 1 1 d . . . . .
N3 N 0.4642(5) 0.7752(3) 0.4902(3) 0.0213(12) Uani 1 1 d . . . . .
C50 C 0.4449(7) 0.7340(4) 0.4457(4) 0.0263(15) Uani 1 1 d . . . . .
H50 H 0.413772 0.756692 0.399137 0.032 Uiso 1 1 calc R . . . .
C51 C 0.4786(7) 0.6556(4) 0.4814(4) 0.0263(15) Uani 1 1 d . . . . .
H51 H 0.477136 0.612330 0.464720 0.032 Uiso 1 1 calc R . . . .
N4 N 0.5161(5) 0.6505(3) 0.5474(3) 0.0217(12) Uani 1 1 d . . . . .
C52 C 0.4403(7) 0.8603(5) 0.4718(4) 0.0252(15) Uani 1 1 d . . . . .
C53 C 0.3234(7) 0.9066(4) 0.4886(4) 0.0272(16) Uani 1 1 d . . . . .
C54 C 0.3002(7) 0.9895(4) 0.4655(4) 0.0308(17) Uani 1 1 d . . . . .
H54 H 0.221952 1.022495 0.475996 0.037 Uiso 1 1 calc R . . . .
C55 C 0.3893(8) 1.0241(5) 0.4275(4) 0.0345(18) Uani 1 1 d . . . . .
H55 H 0.370395 1.080778 0.411139 0.041 Uiso 1 1 calc R . . . .
C56 C 0.5063(7) 0.9777(5) 0.4128(4) 0.0314(17) Uani 1 1 d . . . . .
H56 H 0.567597 1.002787 0.387773 0.038 Uiso 1 1 calc R . . . .
C57 C 0.5348(7) 0.8944(5) 0.4345(4) 0.0273(16) Uani 1 1 d . . . . .
C58 C 0.2250(7) 0.8677(5) 0.5303(4) 0.0335(18) Uani 1 1 d . . . . .
H58 H 0.275425 0.813281 0.559274 0.040 Uiso 1 1 calc R . . . .
C59 C 0.1551(10) 0.9123(6) 0.5780(5) 0.053(2) Uani 1 1 d . . . . .
H59A H 0.220089 0.915872 0.609614 0.080 Uiso 1 1 calc GR . . . .
H59B H 0.094947 0.883676 0.603805 0.080 Uiso 1 1 calc GR . . . .
H59C H 0.105139 0.966316 0.551322 0.080 Uiso 1 1 calc GR . . . .
C60 C 0.1237(9) 0.8559(7) 0.4836(6) 0.061(3) Uani 1 1 d . . . . .
H60A H 0.076185 0.907895 0.452345 0.091 Uiso 1 1 calc GR . . . .
H60B H 0.061305 0.831209 0.511517 0.091 Uiso 1 1 calc GR . . . .
H60C H 0.169483 0.821085 0.457342 0.091 Uiso 1 1 calc GR . . . .
C61 C 0.6652(8) 0.8419(5) 0.4210(4) 0.0322(17) Uani 1 1 d . . . . .
H61 H 0.648180 0.792710 0.414912 0.039 Uiso 1 1 calc R . . . .
C62 C 0.7628(7) 0.8159(5) 0.4831(5) 0.040(2) Uani 1 1 d . . . . .
H62A H 0.791824 0.861884 0.485982 0.060 Uiso 1 1 calc GR . . . .
H62B H 0.838984 0.773779 0.478504 0.060 Uiso 1 1 calc GR . . . .
H62C H 0.720062 0.795546 0.524520 0.060 Uiso 1 1 calc GR . . . .
C63 C 0.7243(10) 0.8824(6) 0.3570(5) 0.056(3) Uani 1 1 d . . . . .
H63A H 0.661031 0.898456 0.317721 0.084 Uiso 1 1 calc GR . . . .
H63B H 0.804824 0.844987 0.349771 0.084 Uiso 1 1 calc GR . . . .
H63C H 0.745200 0.929756 0.362420 0.084 Uiso 1 1 calc GR . . . .
C64 C 0.5582(7) 0.5768(4) 0.6016(4) 0.0235(15) Uani 1 1 d . . . . .
C65 C 0.4638(7) 0.5377(5) 0.6327(4) 0.0303(17) Uani 1 1 d . . . . .
C66 C 0.5067(8) 0.4661(5) 0.6822(4) 0.0377(19) Uani 1 1 d . . . . .
H66 H 0.443899 0.439392 0.703385 0.045 Uiso 1 1 calc R . . . .
C67 C 0.6394(8) 0.4307(5) 0.7028(4) 0.0376(19) Uani 1 1 d . . . . .
H67 H 0.667500 0.380542 0.737232 0.045 Uiso 1 1 calc R . . . .
C68 C 0.7302(7) 0.4713(5) 0.6712(4) 0.0331(18) Uani 1 1 d . . . . .
H68 H 0.821032 0.447665 0.684638 0.040 Uiso 1 1 calc R . . . .
C69 C 0.6933(7) 0.5432(5) 0.6221(4) 0.0249(15) Uani 1 1 d . . . . .
C70 C 0.3177(7) 0.5778(5) 0.6127(4) 0.038(2) Uani 1 1 d . . . . .
H70 H 0.309506 0.611920 0.564160 0.045 Uiso 0.47(7) 1 calc R . P B 5
H70A H 0.312861 0.630012 0.577451 0.045 Uiso 0.53(7) 1 calc R . P B 6
C71 C 0.245(3) 0.5094(19) 0.616(3) 0.046(9) Uani 0.47(7) 1 d . . P B 5
H71A H 0.297592 0.470708 0.595133 0.069 Uiso 0.47(7) 1 calc GR . P B 5
H71B H 0.158118 0.533901 0.591708 0.069 Uiso 0.47(7) 1 calc GR . P B 5
H71C H 0.234935 0.482025 0.663916 0.069 Uiso 0.47(7) 1 calc GR . P B 5
C72 C 0.261(3) 0.627(2) 0.651(2) 0.043(8) Uani 0.47(7) 1 d . . P B 5
H72A H 0.248318 0.594615 0.696991 0.064 Uiso 0.47(7) 1 calc GR . P B 5
H72B H 0.176161 0.662335 0.629313 0.064 Uiso 0.47(7) 1 calc GR . P B 5
H72C H 0.319420 0.659980 0.655520 0.064 Uiso 0.47(7) 1 calc GR . P B 5
C73 C 0.251(2) 0.537(3) 0.582(2) 0.054(8) Uani 0.53(7) 1 d . . P B 6
H73A H 0.293673 0.529113 0.540762 0.081 Uiso 0.53(7) 1 calc GR . P B 6
H73B H 0.158946 0.567962 0.569197 0.081 Uiso 0.53(7) 1 calc GR . P B 6
H73C H 0.253316 0.484180 0.613976 0.081 Uiso 0.53(7) 1 calc GR . P B 6
C74 C 0.243(3) 0.600(3) 0.6759(18) 0.046(8) Uani 0.53(7) 1 d . . P B 6
H74A H 0.234616 0.550986 0.709701 0.070 Uiso 0.53(7) 1 calc GR . P B 6
H74B H 0.155947 0.636388 0.659738 0.070 Uiso 0.53(7) 1 calc GR . P B 6
H74C H 0.294388 0.625892 0.696904 0.070 Uiso 0.53(7) 1 calc GR . P B 6
C75 C 0.7937(7) 0.5868(5) 0.5872(4) 0.0323(18) Uani 1 1 d . . . . .
H75 H 0.745637 0.638605 0.553432 0.039 Uiso 1 1 calc R . . . .
C76 C 0.8867(9) 0.5363(6) 0.5500(5) 0.049(2) Uani 1 1 d . . . . .
H76A H 0.940459 0.487765 0.583181 0.074 Uiso 1 1 calc GR . . . .
H76B H 0.943883 0.567128 0.523875 0.074 Uiso 1 1 calc GR . . . .
H76C H 0.835485 0.521627 0.518904 0.074 Uiso 1 1 calc GR . . . .
C77 C 0.8705(8) 0.6042(6) 0.6405(5) 0.044(2) Uani 1 1 d . . . . .
H77A H 0.808983 0.632855 0.666592 0.066 Uiso 1 1 calc GR . . . .
H77B H 0.927536 0.637231 0.617700 0.066 Uiso 1 1 calc GR . . . .
H77C H 0.924381 0.553764 0.671357 0.066 Uiso 1 1 calc GR . . . .
C78 C 0.4838(5) 0.8454(3) 0.7571(3) 0.0375(19) Uani 1 1 d . . . . .
C79 C 0.3521(5) 0.8466(3) 0.7626(3) 0.043(2) Uani 1 1 d G . . . .
C80 C 0.2665(4) 0.9053(4) 0.7846(3) 0.059(3) Uani 1 1 d G . . . .
H80 H 0.176485 0.906140 0.788421 0.070 Uiso 1 1 calc R . . . .
C81 C 0.3125(6) 0.9630(3) 0.8011(3) 0.056(3) Uani 1 1 d G . . . .
H81 H 0.253903 1.003137 0.816179 0.068 Uiso 1 1 calc R . . . .
C82 C 0.4441(7) 0.9618(3) 0.7956(3) 0.058(3) Uani 1 1 d G . . . .
H82 H 0.475542 1.001186 0.806884 0.070 Uiso 1 1 calc R . . . .
C83 C 0.5298(5) 0.9030(4) 0.7736(3) 0.049(2) Uani 1 1 d G . . . .
H83 H 0.619765 0.902237 0.769832 0.059 Uiso 1 1 calc R . . . .
C84 C 0.2997(9) 0.7831(7) 0.7497(5) 0.054(3) Uani 1 1 d . . . . .
H84A H 0.321717 0.778532 0.704389 0.081 Uiso 1 1 calc GR . . . .
H84B H 0.203953 0.797400 0.751833 0.081 Uiso 1 1 calc GR . . . .
H84C H 0.338929 0.731912 0.784276 0.081 Uiso 1 1 calc GR . . . .
C85 C 0.7266(9) 0.7500(11) 0.7713(6) 0.031(3) Uani 0.487(16) 1 d . U P C 3
C86 C 0.8477(12) 0.7472(9) 0.7436(6) 0.033(4) Uani 0.487(16) 1 d G U P C 3
C87 C 0.9630(9) 0.7089(9) 0.7851(8) 0.046(4) Uani 0.487(16) 1 d G U P C 3
H87 H 1.045817 0.706979 0.766177 0.055 Uiso 0.487(16) 1 calc R . P C 3
C88 C 0.9571(11) 0.6735(9) 0.8545(7) 0.048(5) Uani 0.487(16) 1 d G U P C 3
H88 H 1.035922 0.647341 0.882881 0.058 Uiso 0.487(16) 1 calc R . P C 3
C89 C 0.8360(15) 0.6763(8) 0.8822(5) 0.044(4) Uani 0.487(16) 1 d G U P C 3
H89 H 0.831955 0.652120 0.929594 0.053 Uiso 0.487(16) 1 calc R . P C 3
C90 C 0.7207(11) 0.7146(10) 0.8406(6) 0.038(4) Uani 0.487(16) 1 d G U P C 3
H90 H 0.637883 0.716537 0.859605 0.046 Uiso 0.487(16) 1 calc R . P C 3
C91 C 0.8643(17) 0.7928(12) 0.6697(9) 0.043(5) Uani 0.487(16) 1 d . U P C 3
H91A H 0.814137 0.777617 0.638495 0.064 Uiso 0.487(16) 1 calc GR . P C 3
H91B H 0.957530 0.779477 0.660599 0.064 Uiso 0.487(16) 1 calc GR . P C 3
H91C H 0.831834 0.850471 0.662703 0.064 Uiso 0.487(16) 1 calc GR . P C 3
C92 C 0.7353(8) 0.7521(12) 0.7600(6) 0.0306(17) Uani 0.513(16) 1 d . U P C 4
C93 C 0.7668(11) 0.7141(11) 0.8292(6) 0.029(3) Uani 0.513(16) 1 d G U P C 4
C94 C 0.8974(13) 0.6869(8) 0.8546(5) 0.043(4) Uani 0.513(16) 1 d G U P C 4
H94 H 0.918997 0.660939 0.901896 0.052 Uiso 0.513(16) 1 calc R . P C 4
C95 C 0.9966(8) 0.6978(9) 0.8107(7) 0.044(4) Uani 0.513(16) 1 d G U P C 4
H95 H 1.085864 0.679281 0.827989 0.052 Uiso 0.513(16) 1 calc R . P C 4
C96 C 0.9650(9) 0.7359(9) 0.7414(7) 0.043(4) Uani 0.513(16) 1 d G U P C 4
H96 H 1.032783 0.743306 0.711401 0.052 Uiso 0.513(16) 1 calc R . P C 4
C97 C 0.8344(11) 0.7630(10) 0.7161(5) 0.039(4) Uani 0.513(16) 1 d G U P C 4
H97 H 0.812834 0.788990 0.668718 0.047 Uiso 0.513(16) 1 calc R . P C 4
C98 C 0.6630(19) 0.6999(11) 0.8826(9) 0.048(5) Uani 0.513(16) 1 d . U P C 4
H98A H 0.626127 0.748834 0.895137 0.072 Uiso 0.513(16) 1 calc GR . P C 4
H98B H 0.705149 0.656313 0.923345 0.072 Uiso 0.513(16) 1 calc GR . P C 4
H98C H 0.592425 0.685505 0.863049 0.072 Uiso 0.513(16) 1 calc GR . P C 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 Au1 2.083(8) . ?
B1 C28 1.580(11) . ?
B1 C35 1.49(3) . ?
B1 C42 1.63(3) . ?
Au1 C1 2.104(7) . ?
C1 N1 1.360(9) . ?
C1 N2 1.354(9) . ?
N1 C2 1.404(9) . ?
N1 C4 1.446(9) . ?
C2 C3 1.343(10) . ?
C3 N2 1.399(9) . ?
N2 C16 1.438(9) . ?
C4 C5 1.420(10) . ?
C4 C9 1.402(10) . ?
C5 C6 1.372(11) . ?
C5 C10 1.521(10) . ?
C6 C7 1.375(11) . ?
C7 C8 1.394(12) . ?
C8 C9 1.381(11) . ?
C9 C13 1.521(10) . ?
C10 C11 1.504(12) . ?
C10 C12 1.540(11) . ?
C13 C14 1.518(12) . ?
C13 C15 1.533(12) . ?
C16 C17 1.395(11) . ?
C16 C21 1.416(10) . ?
C17 C18 1.400(11) . ?
C17 C22 1.542(10) . ?
C18 C19 1.361(12) . ?
C19 C20 1.389(12) . ?
C20 C21 1.385(11) . ?
C21 C25 1.521(11) . ?
C22 C23 1.538(12) . ?
C22 C24 1.524(12) . ?
C25 C26 1.529(10) . ?
C25 C27 1.539(12) . ?
C28 C29 1.391(12) . ?
C28 C33 1.474(14) . ?
C29 C30 1.444(14) . ?
C29 C34 1.439(15) . ?
C30 C31 1.343(16) . ?
C31 C32 1.401(15) . ?
C32 C33 1.363(14) . ?
C35 C36 1.45(3) . ?
C35 C40 1.44(3) . ?
C36 C37 1.43(3) . ?
C36 C41 1.47(3) . ?
C37 C38 1.39(4) . ?
C38 C39 1.31(4) . ?
C39 C40 1.38(3) . ?
C42 C43 1.37(3) . ?
C42 C47 1.41(3) . ?
C43 C44 1.41(3) . ?
C43 C48 1.57(2) . ?
C44 C45 1.38(4) . ?
C45 C46 1.36(3) . ?
C46 C47 1.40(3) . ?
B2 Au2 2.068(9) . ?
B2 C78 1.613(10) . ?
B2 C85 1.619(12) . ?
B2 C92 1.603(11) . ?
Au2 C49 2.095(7) . ?
C49 N3 1.367(9) . ?
C49 N4 1.368(9) . ?
N3 C50 1.389(9) . ?
N3 C52 1.433(9) . ?
C50 C51 1.350(10) . ?
C51 N4 1.390(9) . ?
N4 C64 1.432(9) . ?
C52 C53 1.403(11) . ?
C52 C57 1.413(10) . ?
C53 C54 1.394(11) . ?
C53 C58 1.525(11) . ?
C54 C55 1.377(12) . ?
C55 C56 1.387(12) . ?
C56 C57 1.395(11) . ?
C57 C61 1.530(11) . ?
C58 C59 1.517(12) . ?
C58 C60 1.545(12) . ?
C61 C62 1.532(12) . ?
C61 C63 1.521(11) . ?
C64 C65 1.414(10) . ?
C64 C69 1.413(10) . ?
C65 C66 1.364(11) . ?
C65 C70 1.528(10) . ?
C66 C67 1.394(12) . ?
C67 C68 1.401(12) . ?
C68 C69 1.359(11) . ?
C69 C75 1.535(10) . ?
C70 C71 1.61(3) . ?
C70 C72 1.39(4) . ?
C70 C73 1.43(3) . ?
C70 C74 1.61(3) . ?
C75 C76 1.521(11) . ?
C75 C77 1.525(12) . ?
C78 C79 1.3900 . ?
C78 C83 1.3900 . ?
C79 C80 1.3900 . ?
C79 C84 1.494(12) . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
C82 C83 1.3900 . ?
C85 C86 1.3900 . ?
C85 C90 1.3900 . ?
C86 C87 1.3900 . ?
C86 C91 1.54(2) . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C92 C93 1.3900 . ?
C92 C97 1.3900 . ?
C93 C94 1.3900 . ?
C93 C98 1.56(2) . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
C96 C97 1.3900 . ?

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
C28 B1 Au1 122.7(6) . . ?
C28 B1 C42 120.6(10) . . ?
C35 B1 Au1 127.3(9) . . ?
C35 B1 C28 109.9(10) . . ?
C42 B1 Au1 116.3(9) . . ?
B1 Au1 C1 177.7(3) . . ?
N1 C1 Au1 128.4(5) . . ?
N2 C1 Au1 127.3(5) . . ?
N2 C1 N1 104.4(6) . . ?
C1 N1 C2 111.3(6) . . ?
C1 N1 C4 124.9(6) . . ?
C2 N1 C4 123.4(6) . . ?
C3 C2 N1 106.1(6) . . ?
C2 C3 N2 107.1(6) . . ?
C1 N2 C3 111.1(6) . . ?
C1 N2 C16 125.5(6) . . ?
C3 N2 C16 123.4(6) . . ?
C5 C4 N1 119.7(6) . . ?
C9 C4 N1 117.7(6) . . ?
C9 C4 C5 122.6(7) . . ?
C4 C5 C10 119.9(7) . . ?
C6 C5 C4 116.6(6) . . ?
C6 C5 C10 123.5(6) . . ?
C5 C6 C7 122.1(7) . . ?
C6 C7 C8 120.3(8) . . ?
C9 C8 C7 120.6(7) . . ?
C4 C9 C13 121.6(7) . . ?
C8 C9 C4 117.6(6) . . ?
C8 C9 C13 120.6(6) . . ?
C5 C10 C12 111.8(6) . . ?
C11 C10 C5 110.6(7) . . ?
C11 C10 C12 110.6(7) . . ?
C9 C13 C15 112.1(7) . . ?
C14 C13 C9 110.9(7) . . ?
C14 C13 C15 111.8(8) . . ?
C17 C16 N2 118.7(6) . . ?
C17 C16 C21 123.0(7) . . ?
C21 C16 N2 118.1(6) . . ?
C16 C17 C18 117.0(7) . . ?
C16 C17 C22 121.6(7) . . ?
C18 C17 C22 121.3(7) . . ?
C19 C18 C17 121.3(7) . . ?
C18 C19 C20 120.7(7) . . ?
C21 C20 C19 121.2(7) . . ?
C16 C21 C25 120.9(7) . . ?
C20 C21 C16 116.7(7) . . ?
C20 C21 C25 122.3(7) . . ?
C23 C22 C17 109.7(7) . . ?
C24 C22 C17 112.4(7) . . ?
C24 C22 C23 111.8(7) . . ?
C21 C25 C26 113.2(7) . . ?
C21 C25 C27 111.2(7) . . ?
C26 C25 C27 110.5(8) . . ?
C29 C28 B1 127.2(8) . . ?
C29 C28 C33 116.8(8) . . ?
C33 C28 B1 115.9(8) . . ?
C28 C29 C30 119.4(10) . . ?
C28 C29 C34 121.5(9) . . ?
C34 C29 C30 119.1(9) . . ?
C31 C30 C29 120.5(10) . . ?
C30 C31 C32 123.1(10) . . ?
C33 C32 C31 117.5(10) . . ?
C32 C33 C28 122.8(10) . . ?
C36 C35 B1 124.2(18) . . ?
C40 C35 B1 119.2(16) . . ?
C40 C35 C36 117(2) . . ?
C35 C36 C41 121.0(18) . . ?
C37 C36 C35 117(2) . . ?
C37 C36 C41 121.8(18) . . ?
C38 C37 C36 122(2) . . ?
C39 C38 C37 121(2) . . ?
C38 C39 C40 121(2) . . ?
C39 C40 C35 122(2) . . ?
C43 C42 B1 123.0(18) . . ?
C43 C42 C47 121(3) . . ?
C47 C42 B1 116.0(18) . . ?
C42 C43 C44 119(2) . . ?
C42 C43 C48 124.3(18) . . ?
C44 C43 C48 116.2(17) . . ?
C45 C44 C43 120(2) . . ?
C46 C45 C44 119(2) . . ?
C45 C46 C47 123.2(19) . . ?
C46 C47 C42 117(2) . . ?
C78 B2 Au2 124.5(5) . . ?
C78 B2 C85 110.5(8) . . ?
C85 B2 Au2 125.0(8) . . ?
C92 B2 Au2 118.3(8) . . ?
C92 B2 C78 117.0(9) . . ?
B2 Au2 C49 179.4(3) . . ?
N3 C49 Au2 127.6(5) . . ?
N3 C49 N4 103.6(6) . . ?
N4 C49 Au2 128.8(5) . . ?
C49 N3 C50 111.4(6) . . ?
C49 N3 C52 124.2(6) . . ?
C50 N3 C52 124.4(6) . . ?
C51 C50 N3 106.9(6) . . ?
C50 C51 N4 106.5(6) . . ?
C49 N4 C51 111.6(6) . . ?
C49 N4 C64 124.5(6) . . ?
C51 N4 C64 124.0(6) . . ?
C53 C52 N3 119.6(6) . . ?
C53 C52 C57 122.6(7) . . ?
C57 C52 N3 117.7(6) . . ?
C52 C53 C58 121.3(7) . . ?
C54 C53 C52 117.5(7) . . ?
C54 C53 C58 121.3(7) . . ?
C55 C54 C53 120.9(7) . . ?
C54 C55 C56 121.0(8) . . ?
C55 C56 C57 120.7(7) . . ?
C52 C57 C61 121.2(7) . . ?
C56 C57 C52 117.2(7) . . ?
C56 C57 C61 121.5(7) . . ?
C53 C58 C60 111.0(7) . . ?
C59 C58 C53 113.7(7) . . ?
C59 C58 C60 110.3(7) . . ?
C57 C61 C62 109.6(7) . . ?
C63 C61 C57 113.2(7) . . ?
C63 C61 C62 110.4(7) . . ?
C65 C64 N4 119.3(6) . . ?
C69 C64 N4 119.8(6) . . ?
C69 C64 C65 120.9(7) . . ?
C64 C65 C70 119.8(7) . . ?
C66 C65 C64 118.3(7) . . ?
C66 C65 C70 121.8(7) . . ?
C65 C66 C67 122.2(7) . . ?
C66 C67 C68 117.9(8) . . ?
C69 C68 C67 122.5(7) . . ?
C64 C69 C75 119.7(7) . . ?
C68 C69 C64 118.1(7) . . ?
C68 C69 C75 122.1(7) . . ?
C65 C70 C71 108.5(12) . . ?
C65 C70 C74 110.6(12) . . ?
C72 C70 C65 112.6(14) . . ?
C72 C70 C71 113.0(16) . . ?
C73 C70 C65 115.8(14) . . ?
C73 C70 C74 112.1(15) . . ?
C76 C75 C69 110.3(7) . . ?
C76 C75 C77 110.4(7) . . ?
C77 C75 C69 109.5(7) . . ?
C79 C78 B2 123.6(5) . . ?
C79 C78 C83 120.0 . . ?
C83 C78 B2 116.2(5) . . ?
C78 C79 C84 122.0(5) . . ?
C80 C79 C78 120.0 . . ?
C80 C79 C84 117.9(5) . . ?
C81 C80 C79 120.0 . . ?
C80 C81 C82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C82 C83 C78 120.0 . . ?
C86 C85 B2 123.6(8) . . ?
C86 C85 C90 120.0 . . ?
C90 C85 B2 116.1(8) . . ?
C85 C86 C91 123.7(10) . . ?
C87 C86 C85 120.0 . . ?
C87 C86 C91 115.9(10) . . ?
C88 C87 C86 120.0 . . ?
C87 C88 C89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C89 C90 C85 120.0 . . ?
C93 C92 B2 123.5(8) . . ?
C93 C92 C97 120.0 . . ?
C97 C92 B2 116.5(8) . . ?
C92 C93 C94 120.0 . . ?
C92 C93 C98 123.9(11) . . ?
C94 C93 C98 116.1(11) . . ?
C93 C94 C95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C97 C96 C95 120.0 . . ?
C96 C97 C92 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.934
_oxdiff_exptl_absorpt_empirical_full_min 0.345
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5387(7) 13526 12810 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4613(7) 13592 12810 nmt 0.9999 0.0002 -0.0001 0.9073 -1.0001 0.0002 0.0510
-0.0001 -1.0002

_twin_special_details            
;
Component 2 rotated by -179.9967° 
around [0.91 0.41 0.02] (reciprocal) or [1.00 0.00 -0.00] (direct)
;
####################################################################### 
# 
# 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_6-Mes
_database_code_depnum_ccdc_archive 'CCDC 2020138'
loop_
_audit_author_name
_audit_author_address
'Makoto Yamashita'
;Nagoya University
Japan
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H70 Au B N4'
_chemical_formula_sum            'C60 H70 Au B N4'
_chemical_formula_weight         1054.97

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'

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

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

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

_cell_length_a                   11.9510(3)
_cell_length_b                   12.9306(3)
_cell_length_c                   18.7852(6)
_cell_angle_alpha                96.941(2)
_cell_angle_beta                 104.913(3)
_cell_angle_gamma                104.703(2)
_cell_volume                     2658.94(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    14803
_cell_measurement_theta_min      1.6680
_cell_measurement_theta_max      30.7540

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_F_000             1084
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.033
_exptl_absorpt_coefficient_mu    2.807
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.28413
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.467
_oxdiff_exptl_absorpt_empirical_full_max 3.904
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_reflns_number            45273
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.661
_diffrn_reflns_theta_max         30.916
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.800
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13468
_reflns_number_gt                9548
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0502P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13468
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.77002(2) 0.78328(2) 0.26388(2) 0.03889(7) Uani 1 1 d . . . . .
C1 C 0.7293(4) 0.9194(3) 0.2397(2) 0.0376(9) Uani 1 1 d . . . . .
N1 N 0.6606(4) 0.9717(3) 0.2682(2) 0.0443(9) Uani 1 1 d . . . . .
C2 C 0.6646(5) 1.0694(3) 0.2442(3) 0.0504(12) Uani 1 1 d . . . . .
H2 H 0.625896 1.119436 0.257255 0.060 Uiso 1 1 calc R U . . .
C3 C 0.7340(4) 1.0780(3) 0.1989(3) 0.0440(11) Uani 1 1 d . . . . .
H3 H 0.752127 1.134663 0.173691 0.053 Uiso 1 1 calc R U . . .
N2 N 0.7744(3) 0.9866(2) 0.1965(2) 0.0370(8) Uani 1 1 d . . . . .
C4 C 0.5807(5) 0.9248(4) 0.3101(3) 0.0555(14) Uani 1 1 d . . . . .
C5 C 0.4613(5) 0.8700(4) 0.2689(4) 0.0668(17) Uani 1 1 d . . . . .
C6 C 0.3815(6) 0.8293(5) 0.3093(5) 0.095(3) Uani 1 1 d . . . . .
H6 H 0.300292 0.792809 0.284063 0.114 Uiso 1 1 calc R U . . .
C7 C 0.4244(9) 0.8439(6) 0.3870(6) 0.111(4) Uani 1 1 d . . . . .
H7 H 0.371189 0.816809 0.413387 0.134 Uiso 1 1 calc R U . . .
C8 C 0.5415(8) 0.8963(5) 0.4249(5) 0.093(3) Uani 1 1 d . . . . .
H8 H 0.567006 0.903502 0.476854 0.112 Uiso 1 1 calc R U . . .
C9 C 0.6256(6) 0.9401(4) 0.3891(4) 0.0683(18) Uani 1 1 d . . . . .
C10 C 0.4178(5) 0.8491(5) 0.1833(4) 0.0746(19) Uani 1 1 d . . . . .
H10 H 0.478729 0.899641 0.167555 0.089 Uiso 1 1 calc R U . . .
C11 C 0.2967(7) 0.8698(6) 0.1498(6) 0.113(3) Uani 1 1 d . . . . .
H11 H 0.232455 0.814013 0.156922 0.170 Uiso 1 1 calc R U . . .
H11A H 0.283430 0.868456 0.097058 0.170 Uiso 1 1 calc R U . . .
H11B H 0.297971 0.939777 0.174425 0.170 Uiso 1 1 calc R U . . .
C12 C 0.4117(6) 0.7339(5) 0.1492(4) 0.0805(18) Uani 1 1 d . . . . .
H12 H 0.489344 0.722340 0.167980 0.121 Uiso 1 1 calc R U . . .
H12A H 0.390438 0.724914 0.095427 0.121 Uiso 1 1 calc R U . . .
H12B H 0.351619 0.681832 0.162595 0.121 Uiso 1 1 calc R U . . .
C13 C 0.7575(8) 0.9927(5) 0.4318(4) 0.087(2) Uani 1 1 d . . . . .
H13 H 0.798878 1.025306 0.397524 0.104 Uiso 1 1 calc R U . . .
C14 C 0.8189(7) 0.9099(5) 0.4628(4) 0.091(2) Uani 1 1 d . . . . .
H14 H 0.783668 0.881367 0.499574 0.137 Uiso 1 1 calc R U . . .
H14A H 0.904065 0.945166 0.485832 0.137 Uiso 1 1 calc R U . . .
H14B H 0.807285 0.851247 0.422498 0.137 Uiso 1 1 calc R U . . .
C15 C 0.7755(11) 1.0844(6) 0.4995(5) 0.144(4) Uani 1 1 d . . . . .
H15 H 0.750625 1.143586 0.481073 0.216 Uiso 1 1 calc R U . . .
H15A H 0.859452 1.110194 0.528685 0.216 Uiso 1 1 calc R U . . .
H15B H 0.727374 1.055667 0.530460 0.216 Uiso 1 1 calc R U . . .
C16 C 0.8514(4) 0.9647(3) 0.1526(2) 0.0376(9) Uani 1 1 d . . . . .
C17 C 0.7968(5) 0.9041(4) 0.0787(3) 0.0472(11) Uani 1 1 d . . . . .
C18 C 0.8739(6) 0.8871(4) 0.0373(3) 0.0565(13) Uani 1 1 d . . . . .
H18 H 0.840927 0.847527 -0.011769 0.068 Uiso 1 1 calc R U . . .
C19 C 0.9978(5) 0.9275(4) 0.0674(3) 0.0539(13) Uani 1 1 d . . . . .
H19 H 1.047423 0.914231 0.038695 0.065 Uiso 1 1 calc R U . . .
C20 C 1.0482(5) 0.9869(4) 0.1388(3) 0.0524(12) Uani 1 1 d . . . . .
H20 H 1.132159 1.014417 0.158250 0.063 Uiso 1 1 calc R U . . .
C21 C 0.9755(4) 1.0072(3) 0.1837(3) 0.0450(11) Uani 1 1 d . . . . .
C22 C 0.6628(6) 0.8601(6) 0.0439(4) 0.0807(19) Uani 1 1 d . . . . .
H22 H 0.625388 0.871483 0.083775 0.097 Uiso 1 1 calc R U . . .
C23 C 0.6167(9) 0.9224(9) -0.0163(5) 0.143(4) Uani 1 1 d . . . . .
H23 H 0.633952 0.997490 0.006476 0.214 Uiso 1 1 calc R U . . .
H23A H 0.530781 0.890791 -0.038605 0.214 Uiso 1 1 calc R U . . .
H23B H 0.656622 0.917730 -0.054316 0.214 Uiso 1 1 calc R U . . .
C24 C 0.6242(7) 0.7392(6) 0.0134(5) 0.114(3) Uani 1 1 d . . . . .
H24 H 0.658814 0.725193 -0.026267 0.171 Uiso 1 1 calc R U . . .
H24A H 0.537398 0.712634 -0.005963 0.171 Uiso 1 1 calc R U . . .
H24B H 0.651912 0.702574 0.052858 0.171 Uiso 1 1 calc R U . . .
C25 C 1.0344(5) 1.0706(5) 0.2624(3) 0.0682(15) Uani 1 1 d . . . . .
H25 H 0.970002 1.080935 0.283431 0.082 Uiso 1 1 calc R U . . .
C26 C 1.1174(6) 1.1851(5) 0.2643(4) 0.094(2) Uani 1 1 d . . . . .
H26 H 1.179790 1.177326 0.242344 0.141 Uiso 1 1 calc R U . . .
H26A H 1.153835 1.223908 0.315420 0.141 Uiso 1 1 calc R U . . .
H26B H 1.070101 1.224839 0.236254 0.141 Uiso 1 1 calc R U . . .
C27 C 1.1061(8) 1.0098(7) 0.3123(4) 0.102(2) Uani 1 1 d . . . . .
H27 H 1.051835 0.943007 0.315757 0.154 Uiso 1 1 calc R U . . .
H27A H 1.145577 1.054493 0.361545 0.154 Uiso 1 1 calc R U . . .
H27B H 1.165873 0.993607 0.290743 0.154 Uiso 1 1 calc R U . . .
C28 C 0.8242(4) 0.6527(3) 0.2951(2) 0.0393(10) Uani 1 1 d . . . . .
C29 C 0.9305(4) 0.6486(3) 0.2937(3) 0.0432(10) Uani 1 1 d . . . . .
N3 N 1.0371(4) 0.6527(3) 0.2994(2) 0.0474(9) Uani 1 1 d . . . . .
C30 C 1.0743(4) 0.5981(3) 0.2421(3) 0.0440(11) Uani 1 1 d . . . . .
C31 C 1.1489(4) 0.5335(4) 0.2661(3) 0.0506(12) Uani 1 1 d . . . . .
C32 C 1.1850(4) 0.4777(4) 0.2124(3) 0.0508(12) Uani 1 1 d . . . . .
H32 H 1.231910 0.432137 0.226949 0.061 Uiso 1 1 calc R U . . .
C33 C 1.1531(5) 0.4881(4) 0.1378(3) 0.0530(12) Uani 1 1 d . . . . .
C34 C 1.0838(4) 0.5565(3) 0.1173(3) 0.0463(11) Uani 1 1 d . . . . .
H34 H 1.064724 0.565992 0.067836 0.056 Uiso 1 1 calc R U . . .
C35 C 1.0416(4) 0.6116(3) 0.1678(3) 0.0429(10) Uani 1 1 d . . . . .
C36 C 1.1857(6) 0.5228(6) 0.3465(4) 0.080(2) Uani 1 1 d . . . . .
H36 H 1.218446 0.594040 0.378262 0.120 Uiso 1 1 calc R U . . .
H36A H 1.246083 0.485066 0.354237 0.120 Uiso 1 1 calc R U . . .
H36B H 1.116223 0.482381 0.358727 0.120 Uiso 1 1 calc R U . . .
C37 C 1.1955(6) 0.4261(5) 0.0816(3) 0.0716(16) Uani 1 1 d . . . . .
H37 H 1.282240 0.443176 0.099029 0.107 Uiso 1 1 calc R U . . .
H37A H 1.171738 0.446741 0.033849 0.107 Uiso 1 1 calc R U . . .
H37B H 1.159525 0.349190 0.076292 0.107 Uiso 1 1 calc R U . . .
C38 C 0.9642(5) 0.6840(4) 0.1422(3) 0.0547(13) Uani 1 1 d . . . . .
H38 H 0.969049 0.697866 0.093826 0.082 Uiso 1 1 calc R U . . .
H38A H 0.992811 0.751858 0.177772 0.082 Uiso 1 1 calc R U . . .
H38B H 0.881432 0.648366 0.138619 0.082 Uiso 1 1 calc R U . . .
N4 N 0.7494(3) 0.5648(3) 0.3208(2) 0.0382(8) Uani 1 1 d . . . . .
C39 C 0.7235(4) 0.6014(3) 0.3896(3) 0.0450(11) Uani 1 1 d . . . . .
C40 C 0.6063(4) 0.6044(4) 0.3859(3) 0.0485(11) Uani 1 1 d . . . . .
C41 C 0.5817(6) 0.6323(5) 0.4542(3) 0.0647(15) Uani 1 1 d . . . . .
H41 H 0.503840 0.633451 0.453238 0.078 Uiso 1 1 calc R U . . .
C42 C 0.6704(6) 0.6577(5) 0.5219(3) 0.0691(16) Uani 1 1 d . . . . .
H42 H 0.652333 0.674496 0.566346 0.083 Uiso 1 1 calc R U . . .
C43 C 0.7869(6) 0.6583(5) 0.5238(3) 0.0638(14) Uani 1 1 d . . . . .
H43 H 0.847148 0.677174 0.569798 0.077 Uiso 1 1 calc R U . . .
C44 C 0.8163(5) 0.6310(4) 0.4578(3) 0.0518(12) Uani 1 1 d . . . . .
C45 C 0.5087(5) 0.5802(5) 0.3131(3) 0.0597(14) Uani 1 1 d . . . . .
H45 H 0.542744 0.608369 0.275804 0.090 Uiso 1 1 calc R U . . .
H45A H 0.448058 0.613922 0.319333 0.090 Uiso 1 1 calc R U . . .
H45B H 0.472528 0.502708 0.297230 0.090 Uiso 1 1 calc R U . . .
C46 C 0.9445(5) 0.6315(4) 0.4634(3) 0.0626(13) Uani 1 1 d . . . . .
H46 H 0.943493 0.566782 0.431971 0.094 Uiso 1 1 calc R U . . .
H46A H 0.987418 0.633539 0.514617 0.094 Uiso 1 1 calc R U . . .
H46B H 0.984432 0.694644 0.447293 0.094 Uiso 1 1 calc R U . . .
B1 B 0.7072(5) 0.4572(4) 0.2825(3) 0.0416(11) Uani 1 1 d . . . . .
C47 C 0.7309(12) 0.4221(8) 0.2065(6) 0.029(4) Uani 0.5 1 d G . P A 1
C48 C 0.6835(12) 0.4521(10) 0.1392(7) 0.071(10) Uani 0.5 1 d G . P A 1
C49 C 0.7207(13) 0.4246(13) 0.0771(6) 0.069(7) Uani 0.5 1 d G . P A 1
H49 H 0.689006 0.444704 0.032055 0.083 Uiso 0.5 1 calc R U P A 1
C50 C 0.8054(13) 0.3672(13) 0.0823(7) 0.065(7) Uani 0.5 1 d G . P A 1
H50 H 0.830314 0.348895 0.040754 0.078 Uiso 0.5 1 calc R U P A 1
C51 C 0.8528(11) 0.3372(11) 0.1496(8) 0.059(6) Uani 0.5 1 d G . P A 1
H51 H 0.909486 0.298842 0.153115 0.071 Uiso 0.5 1 calc R U P A 1
C52 C 0.8156(11) 0.3647(9) 0.2117(6) 0.044(5) Uani 0.5 1 d G . P A 1
H52 H 0.847351 0.344599 0.256777 0.053 Uiso 0.5 1 calc R U P A 1
C53 C 0.5953(7) 0.5138(6) 0.1268(4) 0.0317(16) Uani 0.5 1 d . . P A 1
H53 H 0.633354 0.587541 0.154279 0.048 Uiso 0.5 1 calc R U P A 1
H53A H 0.528212 0.480501 0.143821 0.048 Uiso 0.5 1 calc R U P A 1
H53B H 0.566694 0.513969 0.074146 0.048 Uiso 0.5 1 calc R U P A 1
C54 C 0.6358(8) 0.3666(7) 0.3199(7) 0.028(2) Uani 0.5 1 d G . P A 1
C55 C 0.5257(8) 0.2889(7) 0.2809(4) 0.036(2) Uani 0.5 1 d G . P A 1
C56 C 0.4730(9) 0.2097(7) 0.3161(6) 0.048(3) Uani 0.5 1 d G . P A 1
H78 H 0.398316 0.159237 0.289851 0.058 Uiso 0.5 1 calc R U P A 1
C57 C 0.5286(6) 0.2042(4) 0.3887(4) 0.042(3) Uani 0.5 1 d G . P A 1
H79 H 0.492689 0.149744 0.410915 0.050 Uiso 0.5 1 calc R U P A 1
C58 C 0.6391(6) 0.2807(4) 0.4285(3) 0.048(2) Uani 0.5 1 d G . P A 1
H80 H 0.677182 0.277869 0.477794 0.058 Uiso 0.5 1 calc R U P A 1
C59 C 0.6927(5) 0.3614(4) 0.3947(3) 0.044(3) Uani 0.5 1 d G . P A 1
H81 H 0.766716 0.412346 0.421587 0.053 Uiso 0.5 1 calc R U P A 1
C60 C 0.4580(10) 0.2863(9) 0.1995(6) 0.046(3) Uani 0.5 1 d . . P A 1
H75 H 0.431901 0.350450 0.196862 0.069 Uiso 0.5 1 calc R U P A 1
H76 H 0.388704 0.222601 0.181531 0.069 Uiso 0.5 1 calc R U P A 1
H77 H 0.511000 0.284234 0.169011 0.069 Uiso 0.5 1 calc R U P A 1
C61 C 0.7479(7) 0.4275(6) 0.2052(4) 0.048(6) Uani 0.5 1 d G . P A 2
C62 C 0.8316(7) 0.3695(8) 0.2070(4) 0.034(4) Uani 0.5 1 d G . P A 2
C63 C 0.8543(9) 0.3327(9) 0.1410(5) 0.043(5) Uani 0.5 1 d G . P A 2
H63 H 0.910295 0.293954 0.142171 0.052 Uiso 0.5 1 calc R U P A 2
C64 C 0.7933(11) 0.3538(10) 0.0733(5) 0.045(5) Uani 0.5 1 d G . P A 2
H64 H 0.808438 0.329140 0.029128 0.055 Uiso 0.5 1 calc R U P A 2
C65 C 0.7095(10) 0.4117(9) 0.0715(4) 0.049(6) Uani 0.5 1 d G . P A 2
H65 H 0.668719 0.425805 0.026198 0.059 Uiso 0.5 1 calc R U P A 2
C66 C 0.6869(9) 0.4485(7) 0.1375(4) 0.035(6) Uani 0.5 1 d G . P A 2
H66 H 0.630854 0.487285 0.136311 0.042 Uiso 0.5 1 calc R U P A 2
C67 C 0.8963(12) 0.3468(10) 0.2851(8) 0.081(4) Uani 0.5 1 d . . P A 2
H67 H 0.924898 0.412900 0.322357 0.122 Uiso 0.5 1 calc R U P A 2
H67A H 0.963726 0.321350 0.281170 0.122 Uiso 0.5 1 calc R U P A 2
H67B H 0.839891 0.292301 0.299372 0.122 Uiso 0.5 1 calc R U P A 2
C68 C 0.6159(5) 0.3528(3) 0.2982(3) 0.049(5) Uani 0.5 1 d G . P A 2
C69 C 0.6330(5) 0.3196(3) 0.3668(3) 0.054(3) Uani 0.5 1 d G . P A 2
C70 C 0.5466(5) 0.2318(4) 0.3761(3) 0.078(5) Uani 0.5 1 d G . P A 2
H68 H 0.558088 0.209615 0.422053 0.094 Uiso 0.5 1 calc R U P A 2
C71 C 0.4430(5) 0.1771(4) 0.3167(4) 0.074(5) Uani 0.5 1 d G . P A 2
H69 H 0.385194 0.118313 0.322888 0.089 Uiso 0.5 1 calc R U P A 2
C72 C 0.4258(5) 0.2102(5) 0.2480(4) 0.079(4) Uani 0.5 1 d G . P A 2
H70 H 0.356543 0.173641 0.208268 0.095 Uiso 0.5 1 calc R U P A 2
C73 C 0.5123(5) 0.2981(5) 0.2388(3) 0.051(3) Uani 0.5 1 d G . P A 2
H71 H 0.500786 0.320271 0.192812 0.061 Uiso 0.5 1 calc R U P A 2
C74 C 0.7390(15) 0.3651(12) 0.4311(9) 0.090(5) Uani 0.5 1 d . . P A 2
H72 H 0.810181 0.380386 0.414671 0.134 Uiso 0.5 1 calc R U P A 2
H73 H 0.743302 0.313887 0.463909 0.134 Uiso 0.5 1 calc R U P A 2
H74 H 0.734319 0.431465 0.457532 0.134 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.014(4) . ?
Au1 C28 2.053(4) . ?
C1 N1 1.356(5) . ?
C1 N2 1.364(5) . ?
N1 C2 1.386(5) . ?
N1 C4 1.451(5) . ?
C2 C3 1.327(6) . ?
C2 H2 0.9300 . ?
C3 N2 1.386(5) . ?
C3 H3 0.9300 . ?
N2 C16 1.439(5) . ?
C4 C5 1.387(8) . ?
C4 C9 1.412(8) . ?
C5 C6 1.406(7) . ?
C5 C10 1.523(9) . ?
C6 C7 1.389(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.347(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(8) . ?
C8 H8 0.9300 . ?
C9 C13 1.505(10) . ?
C10 C12 1.526(8) . ?
C10 C11 1.526(8) . ?
C10 H10 0.9800 . ?
C11 H11 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C12 H12 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C13 C14 1.534(10) . ?
C13 C15 1.561(9) . ?
C13 H13 0.9800 . ?
C14 H14 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C15 H15 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C16 C21 1.380(6) . ?
C16 C17 1.408(6) . ?
C17 C18 1.389(6) . ?
C17 C22 1.492(8) . ?
C18 C19 1.375(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.362(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.405(6) . ?
C20 H20 0.9300 . ?
C21 C25 1.495(7) . ?
C22 C24 1.506(9) . ?
C22 C23 1.534(11) . ?
C22 H22 0.9800 . ?
C23 H23 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C24 H24 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C25 C27 1.529(9) . ?
C25 C26 1.549(9) . ?
C25 H25 0.9800 . ?
C26 H26 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C27 H27 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C28 C29 1.292(6) . ?
C28 N4 1.470(5) . ?
C29 N3 1.237(6) . ?
N3 C30 1.440(6) . ?
C30 C35 1.394(7) . ?
C30 C31 1.400(6) . ?
C31 C32 1.389(6) . ?
C31 C36 1.495(7) . ?
C32 C33 1.387(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(7) . ?
C33 C37 1.514(6) . ?
C34 C35 1.389(6) . ?
C34 H34 0.9300 . ?
C35 C38 1.512(6) . ?
C36 H36 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C37 H37 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C38 H38 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
N4 B1 1.387(6) . ?
N4 C39 1.457(5) . ?
C39 C40 1.396(6) . ?
C39 C44 1.397(7) . ?
C40 C41 1.415(7) . ?
C40 C45 1.489(7) . ?
C41 C42 1.369(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.382(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.402(7) . ?
C43 H43 0.9300 . ?
C44 C46 1.507(7) . ?
C45 H45 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C46 H46 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
B1 C47 1.562(10) . ?
B1 C68 1.617(6) . ?
B1 C54 1.611(9) . ?
B1 C61 1.677(8) . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 C49 1.3900 . ?
C48 C53 1.466(13) . ?
C49 C50 1.3900 . ?
C49 H49 0.9300 . ?
C50 C51 1.3900 . ?
C50 H50 0.9300 . ?
C51 C52 1.3900 . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 H53 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C54 C55 1.3900 . ?
C54 C59 1.413(13) . ?
C55 C56 1.3900 . ?
C55 C60 1.527(12) . ?
C56 C57 1.374(12) . ?
C56 H78 0.9300 . ?
C57 C58 1.3900 . ?
C57 H79 0.9300 . ?
C58 C59 1.3900 . ?
C58 H80 0.9300 . ?
C59 H81 0.9300 . ?
C60 H75 0.9600 . ?
C60 H76 0.9600 . ?
C60 H77 0.9600 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C62 C67 1.573(16) . ?
C63 C64 1.3900 . ?
C63 H63 0.9300 . ?
C64 C65 1.3900 . ?
C64 H64 0.9300 . ?
C65 C66 1.3900 . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 H67 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C69 C70 1.3900 . ?
C69 C74 1.439(15) . ?
C70 C71 1.3900 . ?
C70 H68 0.9300 . ?
C71 C72 1.3900 . ?
C71 H69 0.9300 . ?
C72 C73 1.3900 . ?
C72 H70 0.9300 . ?
C73 H71 0.9300 . ?
C74 H72 0.9600 . ?
C74 H73 0.9600 . ?
C74 H74 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 C28 175.27(18) . . ?
N1 C1 N2 103.7(3) . . ?
N1 C1 Au1 128.2(3) . . ?
N2 C1 Au1 127.8(3) . . ?
C1 N1 C2 111.2(3) . . ?
C1 N1 C4 124.2(3) . . ?
C2 N1 C4 124.1(3) . . ?
C3 C2 N1 107.1(4) . . ?
C3 C2 H2 126.5 . . ?
N1 C2 H2 126.5 . . ?
C2 C3 N2 107.0(3) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C1 N2 C3 111.0(3) . . ?
C1 N2 C16 124.8(3) . . ?
C3 N2 C16 124.2(3) . . ?
C5 C4 C9 123.8(5) . . ?
C5 C4 N1 116.6(5) . . ?
C9 C4 N1 119.6(5) . . ?
C4 C5 C6 117.1(7) . . ?
C4 C5 C10 122.3(4) . . ?
C6 C5 C10 120.5(6) . . ?
C7 C6 C5 119.7(7) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C6 121.4(6) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 122.3(8) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C4 115.7(7) . . ?
C8 C9 C13 121.5(7) . . ?
C4 C9 C13 122.6(4) . . ?
C5 C10 C12 111.2(5) . . ?
C5 C10 C11 114.8(6) . . ?
C12 C10 C11 109.4(6) . . ?
C5 C10 H10 107.0 . . ?
C12 C10 H10 107.0 . . ?
C11 C10 H10 107.0 . . ?
C10 C11 H11 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C12 H12 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C13 C14 112.0(5) . . ?
C9 C13 C15 111.9(7) . . ?
C14 C13 C15 107.6(6) . . ?
C9 C13 H13 108.4 . . ?
C14 C13 H13 108.4 . . ?
C15 C13 H13 108.4 . . ?
C13 C14 H14 109.5 . . ?
C13 C14 H14A 109.5 . . ?
H14 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C15 H15 109.5 . . ?
C13 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C21 C16 C17 122.6(4) . . ?
C21 C16 N2 118.8(4) . . ?
C17 C16 N2 118.6(4) . . ?
C18 C17 C16 117.0(5) . . ?
C18 C17 C22 120.0(5) . . ?
C16 C17 C22 123.0(4) . . ?
C19 C18 C17 121.5(5) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 121.0(5) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C16 C21 C20 117.6(4) . . ?
C16 C21 C25 123.0(4) . . ?
C20 C21 C25 119.4(5) . . ?
C17 C22 C24 111.5(6) . . ?
C17 C22 C23 111.5(7) . . ?
C24 C22 C23 111.7(7) . . ?
C17 C22 H22 107.3 . . ?
C24 C22 H22 107.3 . . ?
C23 C22 H22 107.3 . . ?
C22 C23 H23 109.5 . . ?
C22 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C24 H24 109.5 . . ?
C22 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C25 C27 112.0(5) . . ?
C21 C25 C26 111.3(5) . . ?
C27 C25 C26 110.1(6) . . ?
C21 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C25 C26 H26 109.5 . . ?
C25 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C27 H27 109.5 . . ?
C25 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C29 C28 N4 118.3(4) . . ?
C29 C28 Au1 118.3(3) . . ?
N4 C28 Au1 123.3(3) . . ?
N3 C29 C28 173.2(5) . . ?
C29 N3 C30 123.8(4) . . ?
C35 C30 C31 121.8(4) . . ?
C35 C30 N3 122.2(4) . . ?
C31 C30 N3 115.9(4) . . ?
C32 C31 C30 117.8(4) . . ?
C32 C31 C36 121.2(4) . . ?
C30 C31 C36 120.9(4) . . ?
C33 C32 C31 121.9(4) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 118.2(4) . . ?
C34 C33 C37 121.9(5) . . ?
C32 C33 C37 119.9(5) . . ?
C33 C34 C35 122.5(4) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C30 117.5(4) . . ?
C34 C35 C38 120.4(4) . . ?
C30 C35 C38 122.1(4) . . ?
C31 C36 H36 109.5 . . ?
C31 C36 H36A 109.5 . . ?
H36 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C37 H37 109.5 . . ?
C33 C37 H37A 109.5 . . ?
H37 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C38 H38 109.5 . . ?
C35 C38 H38A 109.5 . . ?
H38 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
B1 N4 C39 123.4(3) . . ?
B1 N4 C28 122.8(3) . . ?
C39 N4 C28 113.8(3) . . ?
C40 C39 C44 121.7(4) . . ?
C40 C39 N4 119.2(4) . . ?
C44 C39 N4 119.2(4) . . ?
C39 C40 C41 117.8(5) . . ?
C39 C40 C45 122.2(4) . . ?
C41 C40 C45 120.0(5) . . ?
C42 C41 C40 121.3(5) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C43 119.7(5) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C42 C43 C44 121.4(6) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C39 C44 C43 118.0(5) . . ?
C39 C44 C46 123.0(4) . . ?
C43 C44 C46 119.0(5) . . ?
C40 C45 H45 109.5 . . ?
C40 C45 H45A 109.5 . . ?
H45 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C46 H46 109.5 . . ?
C44 C46 H46A 109.5 . . ?
H46 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N4 B1 C47 121.9(5) . . ?
N4 B1 C68 129.5(4) . . ?
N4 B1 C54 118.1(5) . . ?
C47 B1 C54 120.0(6) . . ?
N4 B1 C61 117.7(4) . . ?
C68 B1 C61 112.7(5) . . ?
C48 C47 C52 120.0 . . ?
C48 C47 B1 125.3(7) . . ?
C52 C47 B1 114.4(7) . . ?
C47 C48 C49 120.0 . . ?
C47 C48 C53 125.3(7) . . ?
C49 C48 C53 114.7(7) . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C51 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 H52 120.0 . . ?
C47 C52 H52 120.0 . . ?
C48 C53 H53 109.5 . . ?
C48 C53 H53A 109.5 . . ?
H53 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C55 C54 C59 118.5(6) . . ?
C55 C54 B1 123.5(8) . . ?
C59 C54 B1 117.9(7) . . ?
C54 C55 C56 120.0 . . ?
C54 C55 C60 122.5(7) . . ?
C56 C55 C60 117.5(7) . . ?
C55 C56 C57 121.5(6) . . ?
C55 C56 H78 119.2 . . ?
C57 C56 H78 119.2 . . ?
C58 C57 C56 119.4(4) . . ?
C58 C57 H79 120.3 . . ?
C56 C57 H79 120.3 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H80 120.0 . . ?
C59 C58 H80 120.0 . . ?
C58 C59 C54 120.6(4) . . ?
C58 C59 H81 119.7 . . ?
C54 C59 H81 119.7 . . ?
C55 C60 H75 109.5 . . ?
C55 C60 H76 109.5 . . ?
H75 C60 H76 109.5 . . ?
C55 C60 H77 109.5 . . ?
H75 C60 H77 109.5 . . ?
H76 C60 H77 109.5 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 B1 119.7(3) . . ?
C66 C61 B1 119.8(3) . . ?
C63 C62 C61 120.0 . . ?
C63 C62 C67 122.4(5) . . ?
C61 C62 C67 117.6(5) . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C62 C67 H67 109.5 . . ?
C62 C67 H67A 109.5 . . ?
H67 C67 H67A 109.5 . . ?
C62 C67 H67B 109.5 . . ?
H67 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C69 C68 C73 120.0 . . ?
C69 C68 B1 124.1(3) . . ?
C73 C68 B1 115.9(3) . . ?
C70 C69 C68 120.0 . . ?
C70 C69 C74 114.5(6) . . ?
C68 C69 C74 125.4(6) . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H68 120.0 . . ?
C69 C70 H68 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H69 120.0 . . ?
C72 C71 H69 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H70 120.0 . . ?
C71 C72 H70 120.0 . . ?
C72 C73 C68 120.0 . . ?
C72 C73 H71 120.0 . . ?
C68 C73 H71 120.0 . . ?
C69 C74 H72 109.5 . . ?
C69 C74 H73 109.5 . . ?
H72 C74 H73 109.5 . . ?
C69 C74 H74 109.5 . . ?
H72 C74 H74 109.5 . . ?
H73 C74 H74 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 N1 C2 -0.8(5) . . . . ?
Au1 C1 N1 C2 173.2(4) . . . . ?
N2 C1 N1 C4 171.5(5) . . . . ?
Au1 C1 N1 C4 -14.4(7) . . . . ?
C1 N1 C2 C3 1.3(6) . . . . ?
C4 N1 C2 C3 -171.0(5) . . . . ?
N1 C2 C3 N2 -1.1(6) . . . . ?
N1 C1 N2 C3 0.1(5) . . . . ?
Au1 C1 N2 C3 -174.0(3) . . . . ?
N1 C1 N2 C16 -178.5(4) . . . . ?
Au1 C1 N2 C16 7.4(6) . . . . ?
C2 C3 N2 C1 0.6(6) . . . . ?
C2 C3 N2 C16 179.3(4) . . . . ?
C1 N1 C4 C5 -91.8(6) . . . . ?
C2 N1 C4 C5 79.5(6) . . . . ?
C1 N1 C4 C9 90.5(6) . . . . ?
C2 N1 C4 C9 -98.1(6) . . . . ?
C9 C4 C5 C6 0.9(7) . . . . ?
N1 C4 C5 C6 -176.6(4) . . . . ?
C9 C4 C5 C10 -176.3(4) . . . . ?
N1 C4 C5 C10 6.2(6) . . . . ?
C4 C5 C6 C7 -0.8(8) . . . . ?
C10 C5 C6 C7 176.4(5) . . . . ?
C5 C6 C7 C8 0.0(9) . . . . ?
C6 C7 C8 C9 0.9(10) . . . . ?
C7 C8 C9 C4 -0.8(8) . . . . ?
C7 C8 C9 C13 -176.4(6) . . . . ?
C5 C4 C9 C8 -0.1(7) . . . . ?
N1 C4 C9 C8 177.3(4) . . . . ?
C5 C4 C9 C13 175.4(5) . . . . ?
N1 C4 C9 C13 -7.1(7) . . . . ?
C4 C5 C10 C12 98.6(6) . . . . ?
C6 C5 C10 C12 -78.5(6) . . . . ?
C4 C5 C10 C11 -136.5(5) . . . . ?
C6 C5 C10 C11 46.5(7) . . . . ?
C8 C9 C13 C14 66.9(7) . . . . ?
C4 C9 C13 C14 -108.4(6) . . . . ?
C8 C9 C13 C15 -54.1(7) . . . . ?
C4 C9 C13 C15 130.6(5) . . . . ?
C1 N2 C16 C21 -94.4(5) . . . . ?
C3 N2 C16 C21 87.1(5) . . . . ?
C1 N2 C16 C17 87.8(5) . . . . ?
C3 N2 C16 C17 -90.6(5) . . . . ?
C21 C16 C17 C18 0.6(6) . . . . ?
N2 C16 C17 C18 178.3(4) . . . . ?
C21 C16 C17 C22 -178.4(5) . . . . ?
N2 C16 C17 C22 -0.8(7) . . . . ?
C16 C17 C18 C19 0.2(7) . . . . ?
C22 C17 C18 C19 179.3(5) . . . . ?
C17 C18 C19 C20 -0.8(7) . . . . ?
C18 C19 C20 C21 0.7(7) . . . . ?
C17 C16 C21 C20 -0.7(6) . . . . ?
N2 C16 C21 C20 -178.4(4) . . . . ?
C17 C16 C21 C25 -179.3(4) . . . . ?
N2 C16 C21 C25 3.1(6) . . . . ?
C19 C20 C21 C16 0.1(6) . . . . ?
C19 C20 C21 C25 178.7(5) . . . . ?
C18 C17 C22 C24 54.9(8) . . . . ?
C16 C17 C22 C24 -126.0(6) . . . . ?
C18 C17 C22 C23 -70.6(7) . . . . ?
C16 C17 C22 C23 108.4(6) . . . . ?
C16 C21 C25 C27 112.9(6) . . . . ?
C20 C21 C25 C27 -65.6(7) . . . . ?
C16 C21 C25 C26 -123.3(5) . . . . ?
C20 C21 C25 C26 58.1(6) . . . . ?
C29 N3 C30 C35 53.1(6) . . . . ?
C29 N3 C30 C31 -129.0(5) . . . . ?
C35 C30 C31 C32 -3.3(7) . . . . ?
N3 C30 C31 C32 178.8(4) . . . . ?
C35 C30 C31 C36 178.2(5) . . . . ?
N3 C30 C31 C36 0.3(7) . . . . ?
C30 C31 C32 C33 2.5(7) . . . . ?
C36 C31 C32 C33 -179.0(5) . . . . ?
C31 C32 C33 C34 0.3(7) . . . . ?
C31 C32 C33 C37 179.6(5) . . . . ?
C32 C33 C34 C35 -2.4(7) . . . . ?
C37 C33 C34 C35 178.3(4) . . . . ?
C33 C34 C35 C30 1.7(7) . . . . ?
C33 C34 C35 C38 -178.9(4) . . . . ?
C31 C30 C35 C34 1.3(7) . . . . ?
N3 C30 C35 C34 179.0(4) . . . . ?
C31 C30 C35 C38 -178.1(4) . . . . ?
N3 C30 C35 C38 -0.3(7) . . . . ?
C29 C28 N4 B1 -64.2(6) . . . . ?
Au1 C28 N4 B1 117.2(4) . . . . ?
C29 C28 N4 C39 116.0(5) . . . . ?
Au1 C28 N4 C39 -62.6(5) . . . . ?
B1 N4 C39 C40 -71.2(6) . . . . ?
C28 N4 C39 C40 108.5(5) . . . . ?
B1 N4 C39 C44 107.9(5) . . . . ?
C28 N4 C39 C44 -72.4(5) . . . . ?
C44 C39 C40 C41 -3.8(7) . . . . ?
N4 C39 C40 C41 175.3(4) . . . . ?
C44 C39 C40 C45 175.8(4) . . . . ?
N4 C39 C40 C45 -5.1(6) . . . . ?
C39 C40 C41 C42 1.3(7) . . . . ?
C45 C40 C41 C42 -178.3(5) . . . . ?
C40 C41 C42 C43 1.2(8) . . . . ?
C41 C42 C43 C44 -1.4(9) . . . . ?
C40 C39 C44 C43 3.6(7) . . . . ?
N4 C39 C44 C43 -175.5(4) . . . . ?
C40 C39 C44 C46 -178.3(4) . . . . ?
N4 C39 C44 C46 2.7(7) . . . . ?
C42 C43 C44 C39 -0.9(8) . . . . ?
C42 C43 C44 C46 -179.2(5) . . . . ?
C39 N4 B1 C47 176.7(7) . . . . ?
C28 N4 B1 C47 -3.1(9) . . . . ?
C39 N4 B1 C68 5.4(8) . . . . ?
C28 N4 B1 C68 -174.4(4) . . . . ?
C39 N4 B1 C54 -5.4(7) . . . . ?
C28 N4 B1 C54 174.8(5) . . . . ?
C39 N4 B1 C61 -178.4(5) . . . . ?
C28 N4 B1 C61 1.8(7) . . . . ?
N4 B1 C47 C48 -66.5(9) . . . . ?
C54 B1 C47 C48 115.6(7) . . . . ?
N4 B1 C47 C52 107.4(5) . . . . ?
C54 B1 C47 C52 -70.5(9) . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
B1 C47 C48 C49 173.6(8) . . . . ?
C52 C47 C48 C53 -179.1(10) . . . . ?
B1 C47 C48 C53 -5.5(10) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C53 C48 C49 C50 179.2(9) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C47 0.0 . . . . ?
C48 C47 C52 C51 0.0 . . . . ?
B1 C47 C52 C51 -174.3(7) . . . . ?
N4 B1 C54 C55 131.8(8) . . . . ?
C47 B1 C54 C55 -50.2(12) . . . . ?
N4 B1 C54 C59 -53.0(10) . . . . ?
C47 B1 C54 C59 125.0(9) . . . . ?
C59 C54 C55 C56 1.2(14) . . . . ?
B1 C54 C55 C56 176.4(8) . . . . ?
C59 C54 C55 C60 -178.9(9) . . . . ?
B1 C54 C55 C60 -3.7(15) . . . . ?
C54 C55 C56 C57 -1.6(16) . . . . ?
C60 C55 C56 C57 178.5(9) . . . . ?
C55 C56 C57 C58 1.2(13) . . . . ?
C56 C57 C58 C59 -0.4(7) . . . . ?
C57 C58 C59 C54 0.1(6) . . . . ?
C55 C54 C59 C58 -0.5(11) . . . . ?
B1 C54 C59 C58 -176.0(4) . . . . ?
N4 B1 C61 C62 108.0(4) . . . . ?
C68 B1 C61 C62 -75.2(6) . . . . ?
N4 B1 C61 C66 -80.1(5) . . . . ?
C68 B1 C61 C66 96.7(4) . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
B1 C61 C62 C63 171.9(3) . . . . ?
C66 C61 C62 C67 -179.1(6) . . . . ?
B1 C61 C62 C67 -7.3(7) . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C67 C62 C63 C64 179.1(7) . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
B1 C61 C66 C65 -171.9(3) . . . . ?
N4 B1 C68 C69 -54.3(6) . . . . ?
C61 B1 C68 C69 129.4(4) . . . . ?
N4 B1 C68 C73 122.8(5) . . . . ?
C61 B1 C68 C73 -53.5(6) . . . . ?
C73 C68 C69 C70 0.0 . . . . ?
B1 C68 C69 C70 177.0(4) . . . . ?
C73 C68 C69 C74 176.2(10) . . . . ?
B1 C68 C69 C74 -6.8(10) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C74 C69 C70 C71 -176.6(9) . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C68 0.0 . . . . ?
C69 C68 C73 C72 0.0 . . . . ?
B1 C68 C73 C72 -177.2(3) . . . . ?

_refine_diff_density_max         2.606
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2020134'
loop_
_audit_author_name
_audit_author_address
'Makoto Yamashita'
;Nagoya University
Japan
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H60 Au B N4'
_chemical_formula_sum            'C48 H60 Au B N4'
_chemical_formula_weight         900.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

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

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

_cell_length_a                   14.0210(2)
_cell_length_b                   17.7771(3)
_cell_length_c                   17.7051(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.0981(15)
_cell_angle_gamma                90
_cell_volume                     4379.22(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    17742
_cell_measurement_theta_min      1.8400
_cell_measurement_theta_max      30.4090
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.396
_shelx_estimated_absorpt_T_min   0.706
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_reflns_number            24141
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.859
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.851
_diffrn_reflns_point_group_measured_fraction_full 0.899
_reflns_number_total             8573
_reflns_number_gt                8117
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_max     0.718
_reflns_Friedel_fraction_full    0.799

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

_computing_data_collection       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0243P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3262 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8573
_refine_ls_number_parameters     499
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0195
_refine_ls_wR_factor_ref         0.0426
_refine_ls_wR_factor_gt          0.0420
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.42048(2) 0.22175(2) 0.85072(2) 0.01468(4) Uani 1 1 d . . . . .
C1 C 0.5345(5) 0.2318(3) 0.9366(4) 0.0159(13) Uani 1 1 d . . . . .
N1 N 0.5592(2) 0.29270(17) 0.9817(2) 0.0161(7) Uani 1 1 d . . . . .
C2 C 0.6418(3) 0.2800(2) 1.0306(2) 0.0199(8) Uani 1 1 d . . . . .
H1 H 0.672633 0.314565 1.066658 0.024 Uiso 1 1 calc R U . . .
C3 C 0.6707(3) 0.2093(2) 1.0177(2) 0.0196(8) Uani 1 1 d . . . . .
H2 H 0.725426 0.184118 1.042788 0.024 Uiso 1 1 calc R U . . .
N2 N 0.6043(2) 0.18077(16) 0.96057(18) 0.0139(6) Uani 1 1 d . . . . .
C4 C 0.5167(4) 0.3668(3) 0.9661(3) 0.0201(12) Uani 1 1 d . . . . .
C5 C 0.5624(3) 0.4131(2) 0.9182(2) 0.0231(9) Uani 1 1 d . . . . .
C6 C 0.5231(4) 0.4847(2) 0.9034(3) 0.0281(10) Uani 1 1 d . . . . .
H3 H 0.552240 0.518137 0.871164 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4431(4) 0.5074(2) 0.9346(3) 0.0315(10) Uani 1 1 d . . . . .
H4 H 0.417782 0.556339 0.923955 0.038 Uiso 1 1 calc R U . . .
C8 C 0.3988(4) 0.4598(2) 0.9814(3) 0.0309(10) Uani 1 1 d . . . . .
H5 H 0.343175 0.476341 1.002339 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4352(3) 0.3875(2) 0.9983(2) 0.0237(9) Uani 1 1 d . . . . .
C10 C 0.6483(3) 0.3877(3) 0.8805(3) 0.0277(10) Uani 1 1 d . . . . .
H57 H 0.666682 0.336620 0.900934 0.033 Uiso 1 1 calc R U . . .
C11 C 0.6206(4) 0.3794(3) 0.7946(3) 0.0397(12) Uani 1 1 d . . . . .
H21 H 0.566995 0.343968 0.784814 0.060 Uiso 1 1 calc R U . . .
H22 H 0.675844 0.360501 0.771434 0.060 Uiso 1 1 calc R U . . .
H23 H 0.601246 0.428499 0.772618 0.060 Uiso 1 1 calc R U . . .
C12 C 0.7348(4) 0.4381(3) 0.8994(5) 0.0609(19) Uani 1 1 d . . . . .
H24 H 0.718896 0.489248 0.881300 0.091 Uiso 1 1 calc R U . . .
H25 H 0.788484 0.418865 0.874494 0.091 Uiso 1 1 calc R U . . .
H26 H 0.753076 0.438949 0.954630 0.091 Uiso 1 1 calc R U . . .
C13 C 0.3855(3) 0.3356(3) 1.0493(3) 0.0267(9) Uani 1 1 d . . . . .
H58 H 0.412185 0.283866 1.044560 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4069(5) 0.3591(5) 1.1317(4) 0.061(2) Uani 1 1 d . . . . .
H27 H 0.381619 0.409826 1.138051 0.091 Uiso 1 1 calc R U . . .
H28 H 0.476537 0.358986 1.146757 0.091 Uiso 1 1 calc R U . . .
H29 H 0.376343 0.323794 1.163820 0.091 Uiso 1 1 calc R U . . .
C15 C 0.2787(4) 0.3317(3) 1.0258(3) 0.0445(13) Uani 1 1 d . . . . .
H30 H 0.250796 0.382012 1.028643 0.067 Uiso 1 1 calc R U . . .
H31 H 0.249568 0.297589 1.059889 0.067 Uiso 1 1 calc R U . . .
H32 H 0.266166 0.312970 0.973415 0.067 Uiso 1 1 calc R U . . .
C16 C 0.6152(3) 0.1077(2) 0.9255(2) 0.0160(8) Uani 1 1 d . . . . .
C17 C 0.6562(3) 0.1052(2) 0.8571(2) 0.0215(9) Uani 1 1 d . . . . .
C18 C 0.6739(3) 0.0342(2) 0.8286(3) 0.0281(10) Uani 1 1 d . . . . .
H6 H 0.702991 0.030271 0.783051 0.034 Uiso 1 1 calc R U . . .
C19 C 0.6503(3) -0.0303(2) 0.8647(3) 0.0279(10) Uani 1 1 d . . . . .
H7 H 0.663905 -0.078022 0.844438 0.033 Uiso 1 1 calc R U . . .
C20 C 0.6068(3) -0.0259(2) 0.9305(3) 0.0243(9) Uani 1 1 d . . . . .
H8 H 0.588991 -0.070800 0.954274 0.029 Uiso 1 1 calc R U . . .
C21 C 0.5886(3) 0.0435(2) 0.9626(2) 0.0180(8) Uani 1 1 d . . . . .
C22 C 0.6839(4) 0.1758(3) 0.8167(3) 0.0254(11) Uani 1 1 d . . . . .
H59 H 0.652802 0.219573 0.839413 0.030 Uiso 1 1 calc R U . . .
C23 C 0.6476(4) 0.1740(3) 0.7315(3) 0.0353(11) Uani 1 1 d . . . . .
H33 H 0.677612 0.131882 0.707606 0.053 Uiso 1 1 calc R U . . .
H34 H 0.664184 0.221273 0.707926 0.053 Uiso 1 1 calc R U . . .
H35 H 0.577603 0.167524 0.724515 0.053 Uiso 1 1 calc R U . . .
C24 C 0.7924(4) 0.1880(3) 0.8302(3) 0.0417(13) Uani 1 1 d . . . . .
H36 H 0.813088 0.192617 0.884891 0.063 Uiso 1 1 calc R U . . .
H37 H 0.808872 0.234081 0.804318 0.063 Uiso 1 1 calc R U . . .
H38 H 0.824986 0.145036 0.809896 0.063 Uiso 1 1 calc R U . . .
C25 C 0.5388(3) 0.0467(2) 1.0344(2) 0.0239(9) Uani 1 1 d . . . . .
H60 H 0.532850 0.100789 1.048794 0.029 Uiso 1 1 calc R U . . .
B1 B 0.3049(6) 0.2140(3) 0.7585(5) 0.0132(14) Uani 1 1 d . . . . .
C26 C 0.5970(5) 0.0062(3) 1.1008(3) 0.0529(17) Uani 1 1 d . . . . .
H39 H 0.600815 -0.047473 1.089057 0.079 Uiso 1 1 calc R U . . .
H40 H 0.565647 0.012698 1.146903 0.079 Uiso 1 1 calc R U . . .
H41 H 0.661980 0.027447 1.109215 0.079 Uiso 1 1 calc R U . . .
C27 C 0.4375(4) 0.0140(3) 1.0178(4) 0.0500(16) Uani 1 1 d . . . . .
H42 H 0.400126 0.043913 0.978076 0.075 Uiso 1 1 calc R U . . .
H43 H 0.406075 0.015236 1.064211 0.075 Uiso 1 1 calc R U . . .
H44 H 0.441455 -0.038106 1.000379 0.075 Uiso 1 1 calc R U . . .
C28 C 0.2011(3) 0.2453(2) 0.7771(2) 0.0181(8) Uani 1 1 d . . . . .
C29 C 0.1565(3) 0.2214(2) 0.8405(3) 0.0248(9) Uani 1 1 d . . . . .
C30 C 0.0670(3) 0.2506(3) 0.8536(3) 0.0332(11) Uani 1 1 d . . . . .
H9 H 0.038956 0.234266 0.897007 0.040 Uiso 1 1 calc R U . . .
C31 C 0.0186(3) 0.3027(3) 0.8046(3) 0.0372(12) Uani 1 1 d . . . . .
H10 H -0.041571 0.322594 0.814445 0.045 Uiso 1 1 calc R U . . .
C32 C 0.0596(3) 0.3249(2) 0.7415(3) 0.0301(10) Uani 1 1 d . . . . .
H11 H 0.027024 0.359735 0.706672 0.036 Uiso 1 1 calc R U . . .
C33 C 0.1478(3) 0.2966(2) 0.7286(3) 0.0212(9) Uani 1 1 d . . . . .
H12 H 0.173942 0.312845 0.684369 0.025 Uiso 1 1 calc R U . . .
C34 C 0.2021(5) 0.1626(3) 0.8953(3) 0.0379(14) Uani 1 1 d . . . . .
H45 H 0.160324 0.153273 0.934817 0.057 Uiso 1 1 calc R U . . .
H46 H 0.264737 0.180725 0.919004 0.057 Uiso 1 1 calc R U . . .
H47 H 0.210630 0.115865 0.867653 0.057 Uiso 1 1 calc R U . . .
C35 C 0.3461(3) 0.2521(2) 0.6851(2) 0.0162(8) Uani 1 1 d . . . . .
C36 C 0.3665(3) 0.3309(2) 0.6816(2) 0.0188(8) Uani 1 1 d . . . . .
C37 C 0.4050(3) 0.3606(2) 0.6190(3) 0.0232(9) Uani 1 1 d . . . . .
H13 H 0.416913 0.413162 0.617612 0.028 Uiso 1 1 calc R U . . .
C38 C 0.4267(3) 0.3167(3) 0.5587(3) 0.0254(10) Uani 1 1 d . . . . .
H14 H 0.451863 0.338508 0.516348 0.030 Uiso 1 1 calc R U . . .
C39 C 0.4103(3) 0.2400(3) 0.5623(3) 0.0240(9) Uani 1 1 d . . . . .
H15 H 0.426687 0.208111 0.522778 0.029 Uiso 1 1 calc R U . . .
C40 C 0.3702(3) 0.2093(2) 0.6233(2) 0.0197(8) Uani 1 1 d . . . . .
H16 H 0.358315 0.156701 0.623240 0.024 Uiso 1 1 calc R U . . .
C41 C 0.3502(4) 0.3836(3) 0.7456(3) 0.0254(13) Uani 1 1 d . . . . .
H48 H 0.389350 0.428954 0.742597 0.038 Uiso 1 1 calc R U . . .
H49 H 0.368614 0.358548 0.794485 0.038 Uiso 1 1 calc R U . . .
H50 H 0.282148 0.397593 0.741125 0.038 Uiso 1 1 calc R U . . .
N3 N 0.2857(2) 0.12489(17) 0.73563(18) 0.0149(7) Uani 1 1 d . . . . .
C42 C 0.3547(3) 0.0718(2) 0.7455(2) 0.0188(8) Uani 1 1 d . . . . .
H17 H 0.413781 0.084092 0.775150 0.023 Uiso 1 1 calc R U . . .
C43 C 0.3441(3) 0.0006(2) 0.7148(2) 0.0190(8) Uani 1 1 d . . . . .
H18 H 0.395431 -0.034427 0.723567 0.023 Uiso 1 1 calc R U . . .
C44 C 0.2581(3) -0.0206(2) 0.6708(2) 0.0176(8) Uani 1 1 d . . . . .
C45 C 0.1846(3) 0.0345(2) 0.6632(2) 0.0186(8) Uani 1 1 d . . . . .
H19 H 0.123644 0.023268 0.635819 0.022 Uiso 1 1 calc R U . . .
C46 C 0.2015(3) 0.1040(2) 0.6955(2) 0.0170(8) Uani 1 1 d . . . . .
H20 H 0.150823 0.139798 0.689401 0.020 Uiso 1 1 calc R U . . .
N4 N 0.2444(3) -0.08845(19) 0.6368(2) 0.0226(7) Uani 1 1 d . . . . .
C47 C 0.3196(3) -0.1457(2) 0.6462(3) 0.0352(12) Uani 1 1 d . . . . .
H51 H 0.377213 -0.126623 0.626494 0.053 Uiso 1 1 calc R U . . .
H52 H 0.296983 -0.191126 0.618040 0.053 Uiso 1 1 calc R U . . .
H53 H 0.334912 -0.157935 0.700307 0.053 Uiso 1 1 calc R U . . .
C48 C 0.1521(3) -0.1086(2) 0.5957(3) 0.0278(10) Uani 1 1 d . . . . .
H54 H 0.101897 -0.102993 0.629169 0.042 Uiso 1 1 calc R U . . .
H55 H 0.154005 -0.160945 0.578524 0.042 Uiso 1 1 calc R U . . .
H56 H 0.137952 -0.075507 0.551423 0.042 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.074(8) . ?
Au1 B1 2.158(8) . ?
C1 N1 1.363(7) . ?
C1 N2 1.364(7) . ?
N1 C2 1.377(5) . ?
N1 C4 1.458(6) . ?
C2 C3 1.350(5) . ?
C2 H1 0.9500 . ?
C3 N2 1.383(5) . ?
C3 H2 0.9500 . ?
N2 C16 1.457(5) . ?
C4 C9 1.389(7) . ?
C4 C5 1.393(7) . ?
C5 C6 1.400(6) . ?
C5 C10 1.516(6) . ?
C6 C7 1.370(7) . ?
C6 H3 0.9500 . ?
C7 C8 1.384(7) . ?
C7 H4 0.9500 . ?
C8 C9 1.402(6) . ?
C8 H5 0.9500 . ?
C9 C13 1.519(6) . ?
C10 C12 1.512(7) . ?
C10 C11 1.529(7) . ?
C10 H57 1.0000 . ?
C11 H21 0.9800 . ?
C11 H22 0.9800 . ?
C11 H23 0.9800 . ?
C12 H24 0.9800 . ?
C12 H25 0.9800 . ?
C12 H26 0.9800 . ?
C13 C15 1.506(7) . ?
C13 C14 1.512(8) . ?
C13 H58 1.0000 . ?
C14 H27 0.9800 . ?
C14 H28 0.9800 . ?
C14 H29 0.9800 . ?
C15 H30 0.9800 . ?
C15 H31 0.9800 . ?
C15 H32 0.9800 . ?
C16 C21 1.390(5) . ?
C16 C17 1.403(6) . ?
C17 C18 1.394(6) . ?
C17 C22 1.519(6) . ?
C18 C19 1.372(6) . ?
C18 H6 0.9500 . ?
C19 C20 1.383(6) . ?
C19 H7 0.9500 . ?
C20 C21 1.394(6) . ?
C20 H8 0.9500 . ?
C21 C25 1.526(6) . ?
C22 C24 1.526(7) . ?
C22 C23 1.532(7) . ?
C22 H59 1.0000 . ?
C23 H33 0.9800 . ?
C23 H34 0.9800 . ?
C23 H35 0.9800 . ?
C24 H36 0.9800 . ?
C24 H37 0.9800 . ?
C24 H38 0.9800 . ?
C25 C26 1.527(7) . ?
C25 C27 1.529(7) . ?
C25 H60 1.0000 . ?
B1 C28 1.630(9) . ?
B1 C35 1.634(9) . ?
B1 N3 1.648(6) . ?
C26 H39 0.9800 . ?
C26 H40 0.9800 . ?
C26 H41 0.9800 . ?
C27 H42 0.9800 . ?
C27 H43 0.9800 . ?
C27 H44 0.9800 . ?
C28 C33 1.403(6) . ?
C28 C29 1.415(6) . ?
C29 C30 1.404(7) . ?
C29 C34 1.513(7) . ?
C30 C31 1.388(8) . ?
C30 H9 0.9500 . ?
C31 C32 1.376(7) . ?
C31 H10 0.9500 . ?
C32 C33 1.380(6) . ?
C32 H11 0.9500 . ?
C33 H12 0.9500 . ?
C34 H45 0.9800 . ?
C34 H46 0.9800 . ?
C34 H47 0.9800 . ?
C35 C40 1.409(6) . ?
C35 C36 1.432(6) . ?
C36 C37 1.396(6) . ?
C36 C41 1.508(7) . ?
C37 C38 1.385(7) . ?
C37 H13 0.9500 . ?
C38 C39 1.387(7) . ?
C38 H14 0.9500 . ?
C39 C40 1.389(6) . ?
C39 H15 0.9500 . ?
C40 H16 0.9500 . ?
C41 H48 0.9800 . ?
C41 H49 0.9800 . ?
C41 H50 0.9800 . ?
N3 C42 1.348(5) . ?
N3 C46 1.352(5) . ?
C42 C43 1.377(6) . ?
C42 H17 0.9500 . ?
C43 C44 1.404(6) . ?
C43 H18 0.9500 . ?
C44 N4 1.351(5) . ?
C44 C45 1.416(6) . ?
C45 C46 1.370(5) . ?
C45 H19 0.9500 . ?
C46 H20 0.9500 . ?
N4 C48 1.450(6) . ?
N4 C47 1.460(6) . ?
C47 H51 0.9800 . ?
C47 H52 0.9800 . ?
C47 H53 0.9800 . ?
C48 H54 0.9800 . ?
C48 H55 0.9800 . ?
C48 H56 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 B1 177.8(3) . . ?
N1 C1 N2 103.1(5) . . ?
N1 C1 Au1 127.9(4) . . ?
N2 C1 Au1 129.0(4) . . ?
C1 N1 C2 111.8(4) . . ?
C1 N1 C4 122.6(4) . . ?
C2 N1 C4 124.0(3) . . ?
C3 C2 N1 107.0(3) . . ?
C3 C2 H1 126.5 . . ?
N1 C2 H1 126.5 . . ?
C2 C3 N2 106.1(4) . . ?
C2 C3 H2 127.0 . . ?
N2 C3 H2 127.0 . . ?
C1 N2 C3 112.1(4) . . ?
C1 N2 C16 124.8(4) . . ?
C3 N2 C16 122.9(3) . . ?
C9 C4 C5 123.9(4) . . ?
C9 C4 N1 119.9(4) . . ?
C5 C4 N1 116.2(5) . . ?
C4 C5 C6 116.9(4) . . ?
C4 C5 C10 122.8(4) . . ?
C6 C5 C10 120.2(4) . . ?
C7 C6 C5 121.0(4) . . ?
C7 C6 H3 119.5 . . ?
C5 C6 H3 119.5 . . ?
C6 C7 C8 120.8(4) . . ?
C6 C7 H4 119.6 . . ?
C8 C7 H4 119.6 . . ?
C7 C8 C9 120.6(4) . . ?
C7 C8 H5 119.7 . . ?
C9 C8 H5 119.7 . . ?
C4 C9 C8 116.9(4) . . ?
C4 C9 C13 123.0(4) . . ?
C8 C9 C13 120.1(4) . . ?
C12 C10 C5 112.7(4) . . ?
C12 C10 C11 112.0(5) . . ?
C5 C10 C11 110.4(4) . . ?
C12 C10 H57 107.1 . . ?
C5 C10 H57 107.1 . . ?
C11 C10 H57 107.1 . . ?
C10 C11 H21 109.5 . . ?
C10 C11 H22 109.5 . . ?
H21 C11 H22 109.5 . . ?
C10 C11 H23 109.5 . . ?
H21 C11 H23 109.5 . . ?
H22 C11 H23 109.5 . . ?
C10 C12 H24 109.5 . . ?
C10 C12 H25 109.5 . . ?
H24 C12 H25 109.5 . . ?
C10 C12 H26 109.5 . . ?
H24 C12 H26 109.5 . . ?
H25 C12 H26 109.5 . . ?
C15 C13 C14 110.6(5) . . ?
C15 C13 C9 112.1(4) . . ?
C14 C13 C9 110.8(4) . . ?
C15 C13 H58 107.7 . . ?
C14 C13 H58 107.7 . . ?
C9 C13 H58 107.7 . . ?
C13 C14 H27 109.5 . . ?
C13 C14 H28 109.5 . . ?
H27 C14 H28 109.5 . . ?
C13 C14 H29 109.5 . . ?
H27 C14 H29 109.5 . . ?
H28 C14 H29 109.5 . . ?
C13 C15 H30 109.5 . . ?
C13 C15 H31 109.5 . . ?
H30 C15 H31 109.5 . . ?
C13 C15 H32 109.5 . . ?
H30 C15 H32 109.5 . . ?
H31 C15 H32 109.5 . . ?
C21 C16 C17 123.0(3) . . ?
C21 C16 N2 118.9(3) . . ?
C17 C16 N2 118.1(3) . . ?
C18 C17 C16 116.8(4) . . ?
C18 C17 C22 120.7(4) . . ?
C16 C17 C22 122.5(4) . . ?
C19 C18 C17 121.6(4) . . ?
C19 C18 H6 119.2 . . ?
C17 C18 H6 119.2 . . ?
C18 C19 C20 120.2(4) . . ?
C18 C19 H7 119.9 . . ?
C20 C19 H7 119.9 . . ?
C19 C20 C21 121.0(4) . . ?
C19 C20 H8 119.5 . . ?
C21 C20 H8 119.5 . . ?
C16 C21 C20 117.4(4) . . ?
C16 C21 C25 122.6(3) . . ?
C20 C21 C25 119.9(4) . . ?
C17 C22 C24 110.6(4) . . ?
C17 C22 C23 111.9(4) . . ?
C24 C22 C23 111.1(4) . . ?
C17 C22 H59 107.7 . . ?
C24 C22 H59 107.7 . . ?
C23 C22 H59 107.7 . . ?
C22 C23 H33 109.5 . . ?
C22 C23 H34 109.5 . . ?
H33 C23 H34 109.5 . . ?
C22 C23 H35 109.5 . . ?
H33 C23 H35 109.5 . . ?
H34 C23 H35 109.5 . . ?
C22 C24 H36 109.5 . . ?
C22 C24 H37 109.5 . . ?
H36 C24 H37 109.5 . . ?
C22 C24 H38 109.5 . . ?
H36 C24 H38 109.5 . . ?
H37 C24 H38 109.5 . . ?
C21 C25 C26 111.6(4) . . ?
C21 C25 C27 109.6(4) . . ?
C26 C25 C27 111.4(5) . . ?
C21 C25 H60 108.1 . . ?
C26 C25 H60 108.1 . . ?
C27 C25 H60 108.1 . . ?
C28 B1 C35 115.5(5) . . ?
C28 B1 N3 104.8(5) . . ?
C35 B1 N3 105.5(5) . . ?
C28 B1 Au1 115.5(4) . . ?
C35 B1 Au1 105.6(4) . . ?
N3 B1 Au1 109.4(4) . . ?
C25 C26 H39 109.5 . . ?
C25 C26 H40 109.5 . . ?
H39 C26 H40 109.5 . . ?
C25 C26 H41 109.5 . . ?
H39 C26 H41 109.5 . . ?
H40 C26 H41 109.5 . . ?
C25 C27 H42 109.5 . . ?
C25 C27 H43 109.5 . . ?
H42 C27 H43 109.5 . . ?
C25 C27 H44 109.5 . . ?
H42 C27 H44 109.5 . . ?
H43 C27 H44 109.5 . . ?
C33 C28 C29 115.2(4) . . ?
C33 C28 B1 121.3(4) . . ?
C29 C28 B1 123.4(4) . . ?
C30 C29 C28 120.8(4) . . ?
C30 C29 C34 117.6(5) . . ?
C28 C29 C34 121.6(4) . . ?
C31 C30 C29 121.4(5) . . ?
C31 C30 H9 119.3 . . ?
C29 C30 H9 119.3 . . ?
C32 C31 C30 118.5(4) . . ?
C32 C31 H10 120.7 . . ?
C30 C31 H10 120.7 . . ?
C31 C32 C33 120.2(5) . . ?
C31 C32 H11 119.9 . . ?
C33 C32 H11 119.9 . . ?
C32 C33 C28 123.8(4) . . ?
C32 C33 H12 118.1 . . ?
C28 C33 H12 118.1 . . ?
C29 C34 H45 109.5 . . ?
C29 C34 H46 109.5 . . ?
H45 C34 H46 109.5 . . ?
C29 C34 H47 109.5 . . ?
H45 C34 H47 109.5 . . ?
H46 C34 H47 109.5 . . ?
C40 C35 C36 115.3(4) . . ?
C40 C35 B1 122.4(4) . . ?
C36 C35 B1 122.2(4) . . ?
C37 C36 C35 120.1(4) . . ?
C37 C36 C41 118.1(4) . . ?
C35 C36 C41 121.7(4) . . ?
C38 C37 C36 122.9(4) . . ?
C38 C37 H13 118.6 . . ?
C36 C37 H13 118.6 . . ?
C37 C38 C39 117.7(4) . . ?
C37 C38 H14 121.1 . . ?
C39 C38 H14 121.1 . . ?
C38 C39 C40 120.5(4) . . ?
C38 C39 H15 119.8 . . ?
C40 C39 H15 119.8 . . ?
C39 C40 C35 123.4(4) . . ?
C39 C40 H16 118.3 . . ?
C35 C40 H16 118.3 . . ?
C36 C41 H48 109.5 . . ?
C36 C41 H49 109.5 . . ?
H48 C41 H49 109.5 . . ?
C36 C41 H50 109.5 . . ?
H48 C41 H50 109.5 . . ?
H49 C41 H50 109.5 . . ?
C42 N3 C46 116.2(3) . . ?
C42 N3 B1 123.2(4) . . ?
C46 N3 B1 119.9(4) . . ?
N3 C42 C43 123.5(4) . . ?
N3 C42 H17 118.3 . . ?
C43 C42 H17 118.3 . . ?
C42 C43 C44 120.6(4) . . ?
C42 C43 H18 119.7 . . ?
C44 C43 H18 119.7 . . ?
N4 C44 C43 123.5(4) . . ?
N4 C44 C45 120.9(4) . . ?
C43 C44 C45 115.6(3) . . ?
C46 C45 C44 119.8(4) . . ?
C46 C45 H19 120.1 . . ?
C44 C45 H19 120.1 . . ?
N3 C46 C45 124.2(4) . . ?
N3 C46 H20 117.9 . . ?
C45 C46 H20 117.9 . . ?
C44 N4 C48 120.9(3) . . ?
C44 N4 C47 120.8(4) . . ?
C48 N4 C47 118.1(3) . . ?
N4 C47 H51 109.5 . . ?
N4 C47 H52 109.5 . . ?
H51 C47 H52 109.5 . . ?
N4 C47 H53 109.5 . . ?
H51 C47 H53 109.5 . . ?
H52 C47 H53 109.5 . . ?
N4 C48 H54 109.5 . . ?
N4 C48 H55 109.5 . . ?
H54 C48 H55 109.5 . . ?
N4 C48 H56 109.5 . . ?
H54 C48 H56 109.5 . . ?
H55 C48 H56 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 N1 C2 0.9(6) . . . . ?
Au1 C1 N1 C2 -177.4(4) . . . . ?
N2 C1 N1 C4 166.8(4) . . . . ?
Au1 C1 N1 C4 -11.6(8) . . . . ?
C1 N1 C2 C3 -0.7(5) . . . . ?
C4 N1 C2 C3 -166.4(4) . . . . ?
N1 C2 C3 N2 0.2(5) . . . . ?
N1 C1 N2 C3 -0.8(6) . . . . ?
Au1 C1 N2 C3 177.6(4) . . . . ?
N1 C1 N2 C16 -174.5(4) . . . . ?
Au1 C1 N2 C16 3.8(8) . . . . ?
C2 C3 N2 C1 0.3(5) . . . . ?
C2 C3 N2 C16 174.3(4) . . . . ?
C1 N1 C4 C9 91.5(6) . . . . ?
C2 N1 C4 C9 -104.3(5) . . . . ?
C1 N1 C4 C5 -88.3(6) . . . . ?
C2 N1 C4 C5 75.8(6) . . . . ?
C9 C4 C5 C6 0.8(7) . . . . ?
N1 C4 C5 C6 -179.4(4) . . . . ?
C9 C4 C5 C10 -176.7(5) . . . . ?
N1 C4 C5 C10 3.2(7) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
C10 C5 C6 C7 177.3(4) . . . . ?
C5 C6 C7 C8 -0.3(7) . . . . ?
C6 C7 C8 C9 0.4(7) . . . . ?
C5 C4 C9 C8 -0.8(7) . . . . ?
N1 C4 C9 C8 179.4(4) . . . . ?
C5 C4 C9 C13 179.0(5) . . . . ?
N1 C4 C9 C13 -0.8(7) . . . . ?
C7 C8 C9 C4 0.2(7) . . . . ?
C7 C8 C9 C13 -179.6(4) . . . . ?
C4 C5 C10 C12 -123.1(6) . . . . ?
C6 C5 C10 C12 59.5(6) . . . . ?
C4 C5 C10 C11 110.8(5) . . . . ?
C6 C5 C10 C11 -66.6(5) . . . . ?
C4 C9 C13 C15 -131.1(5) . . . . ?
C8 C9 C13 C15 48.7(6) . . . . ?
C4 C9 C13 C14 104.8(6) . . . . ?
C8 C9 C13 C14 -75.4(6) . . . . ?
C1 N2 C16 C21 -105.6(5) . . . . ?
C3 N2 C16 C21 81.2(5) . . . . ?
C1 N2 C16 C17 77.2(6) . . . . ?
C3 N2 C16 C17 -95.9(5) . . . . ?
C21 C16 C17 C18 -2.8(6) . . . . ?
N2 C16 C17 C18 174.2(4) . . . . ?
C21 C16 C17 C22 179.4(4) . . . . ?
N2 C16 C17 C22 -3.6(6) . . . . ?
C16 C17 C18 C19 1.4(7) . . . . ?
C22 C17 C18 C19 179.3(5) . . . . ?
C17 C18 C19 C20 0.8(7) . . . . ?
C18 C19 C20 C21 -1.9(7) . . . . ?
C17 C16 C21 C20 1.8(6) . . . . ?
N2 C16 C21 C20 -175.1(4) . . . . ?
C17 C16 C21 C25 -176.4(4) . . . . ?
N2 C16 C21 C25 6.6(6) . . . . ?
C19 C20 C21 C16 0.6(6) . . . . ?
C19 C20 C21 C25 178.8(4) . . . . ?
C18 C17 C22 C24 -74.6(6) . . . . ?
C16 C17 C22 C24 103.1(5) . . . . ?
C18 C17 C22 C23 49.9(6) . . . . ?
C16 C17 C22 C23 -132.4(5) . . . . ?
C16 C21 C25 C26 -121.1(5) . . . . ?
C20 C21 C25 C26 60.7(6) . . . . ?
C16 C21 C25 C27 115.1(5) . . . . ?
C20 C21 C25 C27 -63.0(5) . . . . ?
C35 B1 C28 C33 5.6(7) . . . . ?
N3 B1 C28 C33 -110.0(5) . . . . ?
Au1 B1 C28 C33 129.5(4) . . . . ?
C35 B1 C28 C29 -176.9(4) . . . . ?
N3 B1 C28 C29 67.5(6) . . . . ?
Au1 B1 C28 C29 -53.0(5) . . . . ?
C33 C28 C29 C30 -2.5(6) . . . . ?
B1 C28 C29 C30 179.9(4) . . . . ?
C33 C28 C29 C34 176.2(4) . . . . ?
B1 C28 C29 C34 -1.4(7) . . . . ?
C28 C29 C30 C31 1.0(7) . . . . ?
C34 C29 C30 C31 -177.7(5) . . . . ?
C29 C30 C31 C32 0.9(8) . . . . ?
C30 C31 C32 C33 -1.2(7) . . . . ?
C31 C32 C33 C28 -0.4(7) . . . . ?
C29 C28 C33 C32 2.2(6) . . . . ?
B1 C28 C33 C32 179.9(4) . . . . ?
C28 B1 C35 C40 -123.2(4) . . . . ?
N3 B1 C35 C40 -7.9(7) . . . . ?
Au1 B1 C35 C40 107.9(4) . . . . ?
C28 B1 C35 C36 61.2(6) . . . . ?
N3 B1 C35 C36 176.4(4) . . . . ?
Au1 B1 C35 C36 -67.8(5) . . . . ?
C40 C35 C36 C37 1.7(5) . . . . ?
B1 C35 C36 C37 177.6(5) . . . . ?
C40 C35 C36 C41 -176.4(4) . . . . ?
B1 C35 C36 C41 -0.5(7) . . . . ?
C35 C36 C37 C38 -1.0(6) . . . . ?
C41 C36 C37 C38 177.1(4) . . . . ?
C36 C37 C38 C39 -1.1(7) . . . . ?
C37 C38 C39 C40 2.4(7) . . . . ?
C38 C39 C40 C35 -1.7(7) . . . . ?
C36 C35 C40 C39 -0.4(6) . . . . ?
B1 C35 C40 C39 -176.3(5) . . . . ?
C28 B1 N3 C42 -152.7(4) . . . . ?
C35 B1 N3 C42 84.9(6) . . . . ?
Au1 B1 N3 C42 -28.2(6) . . . . ?
C28 B1 N3 C46 36.8(6) . . . . ?
C35 B1 N3 C46 -85.6(5) . . . . ?
Au1 B1 N3 C46 161.3(3) . . . . ?
C46 N3 C42 C43 2.5(6) . . . . ?
B1 N3 C42 C43 -168.3(5) . . . . ?
N3 C42 C43 C44 -0.3(6) . . . . ?
C42 C43 C44 N4 177.4(4) . . . . ?
C42 C43 C44 C45 -2.2(6) . . . . ?
N4 C44 C45 C46 -177.3(4) . . . . ?
C43 C44 C45 C46 2.3(6) . . . . ?
C42 N3 C46 C45 -2.3(6) . . . . ?
B1 N3 C46 C45 168.9(5) . . . . ?
C44 C45 C46 N3 -0.1(6) . . . . ?
C43 C44 N4 C48 176.5(4) . . . . ?
C45 C44 N4 C48 -3.9(6) . . . . ?
C43 C44 N4 C47 1.8(6) . . . . ?
C45 C44 N4 C47 -178.6(4) . . . . ?

_refine_diff_density_max         0.991
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2020135'
loop_
_audit_author_name
_audit_author_address
'Makoto Yamashita'
;Nagoya University
Japan
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H59 Au B N3'
_chemical_formula_sum            'C50 H59 Au B N3'
_chemical_formula_weight         909.77

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'

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

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

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

_cell_length_a                   12.30650(10)
_cell_length_b                   17.9900(2)
_cell_length_c                   20.3257(2)
_cell_angle_alpha                83.3400(10)
_cell_angle_beta                 79.7420(10)
_cell_angle_gamma                83.0840(10)
_cell_volume                     4375.21(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    26024
_cell_measurement_theta_min      1.9900
_cell_measurement_theta_max      30.1780

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    3.399
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_reflns_number            70437
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.690
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             19794
_reflns_number_gt                15569
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19794
_refine_ls_number_parameters     1015
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0595
_refine_ls_wR_factor_gt          0.0559
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.53063(2) 0.29517(2) 0.23064(2) 0.01244(3) Uani 1 1 d . . . . .
C1 C 0.4023(3) 0.37945(17) 0.23452(13) 0.0123(6) Uani 1 1 d . . . . .
N1 N 0.3831(2) 0.44221(14) 0.26689(11) 0.0129(5) Uani 1 1 d . . . . .
C2 C 0.2863(3) 0.48464(18) 0.25396(14) 0.0172(7) Uani 1 1 d . . . . .
H20 H 0.256443 0.529948 0.270832 0.021 Uiso 1 1 calc R U . . .
C3 C 0.2438(3) 0.44741(17) 0.21210(14) 0.0166(7) Uani 1 1 d . . . . .
H21 H 0.178805 0.461901 0.194553 0.020 Uiso 1 1 calc R U . . .
N2 N 0.3160(2) 0.38348(14) 0.20050(11) 0.0136(5) Uani 1 1 d . . . . .
C4 C 0.4520(3) 0.45966(17) 0.31278(14) 0.0135(6) Uani 1 1 d . . . . .
C5 C 0.4257(3) 0.43113(17) 0.38030(14) 0.0168(7) Uani 1 1 d . . . . .
C6 C 0.4951(3) 0.44510(19) 0.42308(15) 0.0224(7) Uani 1 1 d . . . . .
H22 H 0.481645 0.426223 0.468023 0.027 Uiso 1 1 calc R U . . .
C7 C 0.5840(3) 0.4866(2) 0.40014(16) 0.0255(8) Uani 1 1 d . . . . .
H23 H 0.630240 0.494654 0.429606 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6051(3) 0.5164(2) 0.33352(16) 0.0239(8) Uani 1 1 d . . . . .
H24 H 0.664028 0.545506 0.319121 0.029 Uiso 1 1 calc R U . . .
C9 C 0.5390(3) 0.50318(18) 0.28815(14) 0.0170(7) Uani 1 1 d . . . . .
C10 C 0.3264(3) 0.38658(19) 0.40529(15) 0.0215(7) Uani 1 1 d . . . . .
H111 H 0.278230 0.395408 0.371008 0.026 Uiso 1 1 calc R U . . .
C11 C 0.2573(3) 0.4120(2) 0.47121(18) 0.0357(10) Uani 1 1 d . . . . .
H39 H 0.303075 0.405606 0.505471 0.054 Uiso 1 1 calc R U . . .
H40 H 0.196058 0.382116 0.484950 0.054 Uiso 1 1 calc R U . . .
H41 H 0.229612 0.463993 0.464306 0.054 Uiso 1 1 calc R U . . .
C12 C 0.3637(3) 0.30238(19) 0.41284(16) 0.0252(8) Uani 1 1 d . . . . .
H42 H 0.402273 0.287121 0.370435 0.038 Uiso 1 1 calc R U . . .
H43 H 0.299913 0.275008 0.427253 0.038 Uiso 1 1 calc R U . . .
H44 H 0.412277 0.292074 0.445587 0.038 Uiso 1 1 calc R U . . .
C13 C 0.5566(3) 0.53864(19) 0.21570(15) 0.0226(7) Uani 1 1 d . . . . .
H112 H 0.520095 0.509914 0.189386 0.027 Uiso 1 1 calc R U . . .
C14 C 0.6789(3) 0.5362(2) 0.18454(18) 0.0326(9) Uani 1 1 d . . . . .
H45 H 0.715127 0.567896 0.206821 0.049 Uiso 1 1 calc R U . . .
H46 H 0.685605 0.553763 0.137697 0.049 Uiso 1 1 calc R U . . .
H47 H 0.713053 0.485469 0.189467 0.049 Uiso 1 1 calc R U . . .
C15 C 0.5010(3) 0.6190(2) 0.21260(18) 0.0348(9) Uani 1 1 d . . . . .
H48 H 0.423406 0.618879 0.230550 0.052 Uiso 1 1 calc R U . . .
H49 H 0.509834 0.640678 0.166758 0.052 Uiso 1 1 calc R U . . .
H50 H 0.534775 0.648245 0.238548 0.052 Uiso 1 1 calc R U . . .
C16 C 0.3008(3) 0.32390(17) 0.16120(14) 0.0142(6) Uani 1 1 d . . . . .
C17 C 0.2541(3) 0.26055(18) 0.19595(15) 0.0180(7) Uani 1 1 d . . . . .
C18 C 0.2458(3) 0.20242(19) 0.15820(16) 0.0230(7) Uani 1 1 d . . . . .
H25 H 0.214791 0.159427 0.179366 0.028 Uiso 1 1 calc R U . . .
C19 C 0.2829(3) 0.2075(2) 0.08998(16) 0.0246(8) Uani 1 1 d . . . . .
H26 H 0.278267 0.167572 0.065703 0.029 Uiso 1 1 calc R U . . .
C20 C 0.3269(3) 0.2714(2) 0.05750(15) 0.0237(8) Uani 1 1 d . . . . .
H27 H 0.349402 0.274398 0.011183 0.028 Uiso 1 1 calc R U . . .
C21 C 0.3384(3) 0.33130(18) 0.09180(15) 0.0181(7) Uani 1 1 d . . . . .
C22 C 0.2071(3) 0.25633(19) 0.27109(15) 0.0223(7) Uani 1 1 d . . . . .
H113 H 0.231875 0.298226 0.289389 0.027 Uiso 1 1 calc R U . . .
C23 C 0.0810(3) 0.2671(3) 0.28109(18) 0.0423(11) Uani 1 1 d . . . . .
H51 H 0.057171 0.314653 0.258712 0.063 Uiso 1 1 calc R U . . .
H52 H 0.051832 0.266092 0.328212 0.063 Uiso 1 1 calc R U . . .
H53 H 0.054344 0.227345 0.262661 0.063 Uiso 1 1 calc R U . . .
C24 C 0.2490(4) 0.1836(2) 0.30935(17) 0.0362(10) Uani 1 1 d . . . . .
H54 H 0.212266 0.181581 0.355246 0.054 Uiso 1 1 calc R U . . .
H55 H 0.327615 0.182225 0.307850 0.054 Uiso 1 1 calc R U . . .
H56 H 0.233459 0.141342 0.289054 0.054 Uiso 1 1 calc R U . . .
C25 C 0.3836(3) 0.40280(19) 0.05557(15) 0.0234(8) Uani 1 1 d . . . . .
H114 H 0.412082 0.427979 0.088240 0.028 Uiso 1 1 calc R U . . .
C26 C 0.2897(3) 0.4559(2) 0.03040(19) 0.0391(10) Uani 1 1 d . . . . .
H57 H 0.261120 0.432997 -0.002408 0.059 Uiso 1 1 calc R U . . .
H58 H 0.317745 0.502334 0.010355 0.059 Uiso 1 1 calc R U . . .
H59 H 0.231444 0.465866 0.067456 0.059 Uiso 1 1 calc R U . . .
C27 C 0.4791(3) 0.3875(2) -0.00218(17) 0.0361(10) Uani 1 1 d . . . . .
H60 H 0.536587 0.353442 0.014416 0.054 Uiso 1 1 calc R U . . .
H61 H 0.508365 0.433895 -0.020904 0.054 Uiso 1 1 calc R U . . .
H62 H 0.452350 0.365485 -0.036272 0.054 Uiso 1 1 calc R U . . .
B1 B 0.6778(3) 0.2201(2) 0.16407(17) 0.0159(7) Uani 1 1 d . . . . .
C28 C 0.6227(3) 0.18490(18) 0.11040(14) 0.0175(7) Uani 1 1 d . . . . .
C29 C 0.5536(3) 0.12607(19) 0.12436(16) 0.0224(7) Uani 1 1 d . . . . .
C30 C 0.5211(3) 0.0954(2) 0.07238(17) 0.0300(9) Uani 1 1 d . . . . .
H28 H 0.477684 0.055397 0.082416 0.036 Uiso 1 1 calc R U . . .
C31 C 0.5516(3) 0.1227(2) 0.00578(17) 0.0342(9) Uani 1 1 d . . . . .
H29 H 0.528883 0.101331 -0.028387 0.041 Uiso 1 1 calc R U . . .
C32 C 0.6154(3) 0.1816(2) -0.00890(17) 0.0320(9) Uani 1 1 d . . . . .
H30 H 0.634546 0.201474 -0.053214 0.038 Uiso 1 1 calc R U . . .
C33 C 0.6515(3) 0.2114(2) 0.04203(15) 0.0254(8) Uani 1 1 d . . . . .
H31 H 0.696574 0.250484 0.030878 0.030 Uiso 1 1 calc R U . . .
C34 C 0.5120(3) 0.0952(2) 0.19525(17) 0.0310(9) Uani 1 1 d . . . . .
H63 H 0.455269 0.063033 0.195120 0.047 Uiso 1 1 calc R U . . .
H64 H 0.481882 0.136060 0.221739 0.047 Uiso 1 1 calc R U . . .
H65 H 0.572323 0.066977 0.214089 0.047 Uiso 1 1 calc R U . . .
C35 C 0.7743(3) 0.27394(18) 0.13803(14) 0.0165(7) Uani 1 1 d . . . . .
C36 C 0.8856(3) 0.24834(18) 0.14294(14) 0.0184(7) Uani 1 1 d . . . . .
C37 C 0.9699(3) 0.29500(19) 0.11776(15) 0.0217(7) Uani 1 1 d . . . . .
H32 H 1.042926 0.277506 0.121710 0.026 Uiso 1 1 calc R U . . .
C38 C 0.9469(3) 0.36587(19) 0.08744(16) 0.0248(8) Uani 1 1 d . . . . .
H33 H 1.004224 0.395745 0.070705 0.030 Uiso 1 1 calc R U . . .
C39 C 0.8395(3) 0.3928(2) 0.08174(16) 0.0270(8) Uani 1 1 d . . . . .
H34 H 0.823665 0.440884 0.061231 0.032 Uiso 1 1 calc R U . . .
C40 C 0.7536(3) 0.34712(19) 0.10713(15) 0.0223(7) Uani 1 1 d . . . . .
H35 H 0.680920 0.365868 0.103378 0.027 Uiso 1 1 calc R U . . .
C41 C 0.9161(3) 0.1698(2) 0.17190(17) 0.0268(8) Uani 1 1 d . . . . .
H66 H 0.995411 0.160093 0.166969 0.040 Uiso 1 1 calc R U . . .
H67 H 0.887946 0.134729 0.148591 0.040 Uiso 1 1 calc R U . . .
H68 H 0.884443 0.164085 0.218683 0.040 Uiso 1 1 calc R U . . .
C42 C 0.6566(3) 0.20173(17) 0.23826(15) 0.0153(7) Uani 1 1 d . . . . .
N3 N 0.6835(2) 0.16842(14) 0.29201(12) 0.0147(6) Uani 1 1 d . . . . .
C43 C 0.6459(3) 0.19008(18) 0.35828(14) 0.0161(7) Uani 1 1 d . . . . .
C44 C 0.5873(3) 0.14095(19) 0.40647(15) 0.0194(7) Uani 1 1 d . . . . .
C45 C 0.5667(3) 0.1565(2) 0.47317(15) 0.0259(8) Uani 1 1 d . . . . .
H36 H 0.527941 0.124195 0.505530 0.031 Uiso 1 1 calc R U . . .
C46 C 0.6028(3) 0.2191(2) 0.49209(16) 0.0273(8) Uani 1 1 d . . . . .
H37 H 0.589030 0.228707 0.536971 0.033 Uiso 1 1 calc R U . . .
C47 C 0.6597(3) 0.2678(2) 0.44401(16) 0.0255(8) Uani 1 1 d . . . . .
H38 H 0.682824 0.310350 0.457089 0.031 Uiso 1 1 calc R U . . .
C48 C 0.6830(3) 0.25457(19) 0.37675(15) 0.0198(7) Uani 1 1 d . . . . .
C49 C 0.5488(3) 0.0714(2) 0.38684(16) 0.0278(8) Uani 1 1 d . . . . .
H69 H 0.609464 0.032366 0.382809 0.042 Uiso 1 1 calc R U . . .
H70 H 0.522955 0.082759 0.344587 0.042 Uiso 1 1 calc R U . . .
H71 H 0.489469 0.054664 0.420652 0.042 Uiso 1 1 calc R U . . .
C50 C 0.7501(3) 0.3070(2) 0.32625(16) 0.0273(8) Uani 1 1 d . . . . .
H72 H 0.701765 0.338631 0.300120 0.041 Uiso 1 1 calc R U . . .
H73 H 0.804814 0.277965 0.297082 0.041 Uiso 1 1 calc R U . . .
H74 H 0.786489 0.337608 0.349478 0.041 Uiso 1 1 calc R U . . .
Au2 Au 0.02637(2) 0.80710(2) 0.27305(2) 0.01268(3) Uani 1 1 d . . . . .
C62 C -0.2798(4) 0.7366(2) 0.3849(2) 0.0415(10) Uani 1 1 d . . . . .
H75 H -0.211106 0.719759 0.400673 0.062 Uiso 1 1 calc R U . . .
H76 H -0.292519 0.702906 0.354349 0.062 Uiso 1 1 calc R U . . .
H77 H -0.339578 0.737256 0.422407 0.062 Uiso 1 1 calc R U . . .
C63 C -0.0802(3) 1.04770(19) 0.36331(15) 0.0210(7) Uani 1 1 d . . . . .
H115 H -0.113123 1.068325 0.323714 0.025 Uiso 1 1 calc R U . . .
C64 C 0.0404(3) 1.0201(2) 0.3391(2) 0.0472(12) Uani 1 1 d . . . . .
H78 H 0.075593 1.001073 0.377068 0.071 Uiso 1 1 calc R U . . .
H79 H 0.078117 1.060998 0.314476 0.071 Uiso 1 1 calc R U . . .
H80 H 0.043769 0.980717 0.310481 0.071 Uiso 1 1 calc R U . . .
C73 C 0.1509(3) 1.0294(2) 0.03739(17) 0.0334(9) Uani 1 1 d . . . . .
H81 H 0.218908 1.001366 0.019303 0.050 Uiso 1 1 calc R U . . .
H82 H 0.166461 1.077064 0.048305 0.050 Uiso 1 1 calc R U . . .
H83 H 0.102056 1.037325 0.004719 0.050 Uiso 1 1 calc R U . . .
C74 C 0.1777(3) 0.9665(2) 0.14996(17) 0.0328(9) Uani 1 1 d . . . . .
H84 H 0.143268 0.939044 0.190033 0.049 Uiso 1 1 calc R U . . .
H85 H 0.199569 1.012320 0.161185 0.049 Uiso 1 1 calc R U . . .
H86 H 0.241913 0.936551 0.129492 0.049 Uiso 1 1 calc R U . . .
C75 C -0.2050(3) 0.80537(19) 0.15047(15) 0.0211(7) Uani 1 1 d . . . . .
H116 H -0.225963 0.837363 0.187520 0.025 Uiso 1 1 calc R U . . .
C76 C -0.2964(4) 0.8205(3) 0.1074(2) 0.0599(15) Uani 1 1 d . . . . .
H87 H -0.304460 0.872974 0.091798 0.090 Uiso 1 1 calc R U . . .
H88 H -0.365081 0.806640 0.133667 0.090 Uiso 1 1 calc R U . . .
H89 H -0.277009 0.791302 0.069549 0.090 Uiso 1 1 calc R U . . .
C77 C -0.1937(4) 0.7245(2) 0.1812(2) 0.0503(12) Uani 1 1 d . . . . .
H90 H -0.175725 0.691445 0.146150 0.075 Uiso 1 1 calc R U . . .
H91 H -0.262528 0.713219 0.209040 0.075 Uiso 1 1 calc R U . . .
H92 H -0.135774 0.717597 0.208019 0.075 Uiso 1 1 calc R U . . .
B2 B 0.1773(3) 0.7607(2) 0.34077(17) 0.0168(8) Uani 1 1 d . . . . .
C51 C -0.0837(3) 0.89702(17) 0.24735(14) 0.0136(6) Uani 1 1 d . . . . .
N4 N -0.1554(2) 0.94224(14) 0.28778(11) 0.0127(5) Uani 1 1 d . . . . .
C52 C -0.2131(3) 0.99758(18) 0.25027(14) 0.0163(7) Uani 1 1 d . . . . .
H1 H -0.266331 1.035143 0.266730 0.020 Uiso 1 1 calc R U . . .
C53 C -0.1769(3) 0.98618(17) 0.18513(14) 0.0152(6) Uani 1 1 d . . . . .
H2 H -0.200860 1.014104 0.147991 0.018 Uiso 1 1 calc R U . . .
N5 N -0.0975(2) 0.92512(14) 0.18434(11) 0.0116(5) Uani 1 1 d . . . . .
C54 C -0.1773(3) 0.93080(18) 0.36042(14) 0.0154(7) Uani 1 1 d . . . . .
C55 C -0.2364(3) 0.86990(18) 0.39008(14) 0.0185(7) Uani 1 1 d . . . . .
C56 C -0.2620(3) 0.8624(2) 0.45998(15) 0.0262(8) Uani 1 1 d . . . . .
H3 H -0.301821 0.823197 0.481580 0.031 Uiso 1 1 calc R U . . .
C57 C -0.2293(3) 0.9120(2) 0.49768(15) 0.0279(9) Uani 1 1 d . . . . .
H4 H -0.247054 0.905582 0.544275 0.033 Uiso 1 1 calc R U . . .
C58 C -0.1707(3) 0.9712(2) 0.46723(15) 0.0252(8) Uani 1 1 d . . . . .
H5 H -0.148747 1.003700 0.493588 0.030 Uiso 1 1 calc R U . . .
C59 C -0.1439(3) 0.98264(18) 0.39738(14) 0.0179(7) Uani 1 1 d . . . . .
C60 C -0.2740(3) 0.81562(19) 0.34892(15) 0.0210(7) Uani 1 1 d . . . . .
H117 H -0.219428 0.811996 0.307637 0.025 Uiso 1 1 calc R U . . .
C61 C -0.3855(3) 0.8464(2) 0.32876(19) 0.0380(10) Uani 1 1 d . . . . .
H93 H -0.441528 0.848001 0.368172 0.057 Uiso 1 1 calc R U . . .
H94 H -0.404755 0.814339 0.298922 0.057 Uiso 1 1 calc R U . . .
H95 H -0.380520 0.896228 0.306490 0.057 Uiso 1 1 calc R U . . .
C65 C -0.0858(3) 1.1117(2) 0.40773(17) 0.0296(8) Uani 1 1 d . . . . .
H96 H -0.161999 1.127380 0.424749 0.044 Uiso 1 1 calc R U . . .
H97 H -0.051850 1.153391 0.381695 0.044 Uiso 1 1 calc R U . . .
H98 H -0.047117 1.094490 0.444582 0.044 Uiso 1 1 calc R U . . .
C66 C -0.0453(3) 0.88816(17) 0.12539(13) 0.0139(6) Uani 1 1 d . . . . .
C67 C 0.0493(3) 0.91572(17) 0.08599(14) 0.0169(7) Uani 1 1 d . . . . .
C68 C 0.0989(3) 0.8756(2) 0.03203(15) 0.0232(8) Uani 1 1 d . . . . .
H6 H 0.163201 0.890916 0.005074 0.028 Uiso 1 1 calc R U . . .
C69 C 0.0548(3) 0.8136(2) 0.01771(16) 0.0288(8) Uani 1 1 d . . . . .
H7 H 0.090885 0.786896 -0.017847 0.035 Uiso 1 1 calc R U . . .
C70 C -0.0419(3) 0.7907(2) 0.05538(15) 0.0252(8) Uani 1 1 d . . . . .
H8 H -0.071537 0.749682 0.044103 0.030 Uiso 1 1 calc R U . . .
C71 C -0.0962(3) 0.82831(18) 0.11037(14) 0.0185(7) Uani 1 1 d . . . . .
C72 C 0.0953(3) 0.98522(19) 0.10092(15) 0.0215(7) Uani 1 1 d . . . . .
H118 H 0.032928 1.018272 0.122086 0.026 Uiso 1 1 calc R U . . .
C78 C 0.1235(3) 0.72974(18) 0.41431(14) 0.0164(7) Uani 1 1 d . . . . .
C79 C 0.1777(3) 0.66428(18) 0.44428(15) 0.0197(7) Uani 1 1 d . . . . .
C80 C 0.1289(3) 0.6319(2) 0.50687(15) 0.0283(8) Uani 1 1 d . . . . .
H9 H 0.164113 0.588329 0.526208 0.034 Uiso 1 1 calc R U . . .
C81 C 0.0300(3) 0.6633(2) 0.54039(16) 0.0317(9) Uani 1 1 d . . . . .
H10 H -0.001459 0.640605 0.581726 0.038 Uiso 1 1 calc R U . . .
C82 C -0.0222(3) 0.7282(2) 0.51257(16) 0.0298(9) Uani 1 1 d . . . . .
H11 H -0.088340 0.750052 0.535516 0.036 Uiso 1 1 calc R U . . .
C83 C 0.0240(3) 0.7613(2) 0.45014(15) 0.0242(8) Uani 1 1 d . . . . .
H12 H -0.011962 0.805272 0.431835 0.029 Uiso 1 1 calc R U . . .
C84 C 0.2869(3) 0.6306(2) 0.40905(16) 0.0278(8) Uani 1 1 d . . . . .
H99 H 0.316273 0.589872 0.437803 0.042 Uiso 1 1 calc R U . . .
H100 H 0.337952 0.668332 0.398388 0.042 Uiso 1 1 calc R U . . .
H101 H 0.276466 0.612127 0.368409 0.042 Uiso 1 1 calc R U . . .
C85 C 0.2501(3) 0.82857(18) 0.32846(15) 0.0179(7) Uani 1 1 d . . . . .
C86 C 0.3180(3) 0.85000(19) 0.26722(15) 0.0212(7) Uani 1 1 d . . . . .
C87 C 0.3757(3) 0.9133(2) 0.26180(17) 0.0267(8) Uani 1 1 d . . . . .
H13 H 0.418814 0.927832 0.220976 0.032 Uiso 1 1 calc R U . . .
C88 C 0.3703(3) 0.9549(2) 0.31566(17) 0.0285(8) Uani 1 1 d . . . . .
H14 H 0.408114 0.997556 0.310669 0.034 Uiso 1 1 calc R U . . .
C89 C 0.3087(3) 0.9328(2) 0.37658(16) 0.0263(8) Uani 1 1 d . . . . .
H15 H 0.307047 0.959299 0.413483 0.032 Uiso 1 1 calc R U . . .
C90 C 0.2495(3) 0.87135(19) 0.38286(16) 0.0215(7) Uani 1 1 d . . . . .
H16 H 0.207678 0.857436 0.424288 0.026 Uiso 1 1 calc R U . . .
C91 C 0.3306(3) 0.8056(2) 0.20804(16) 0.0286(8) Uani 1 1 d . . . . .
H102 H 0.261192 0.809830 0.191904 0.043 Uiso 1 1 calc R U . . .
H103 H 0.352390 0.753733 0.221167 0.043 Uiso 1 1 calc R U . . .
H104 H 0.386362 0.824775 0.173057 0.043 Uiso 1 1 calc R U . . .
C92 C 0.1482(3) 0.71535(18) 0.28939(14) 0.0158(7) Uani 1 1 d . . . . .
N6 N 0.1644(2) 0.65231(15) 0.26638(12) 0.0158(6) Uani 1 1 d . . . . .
C93 C 0.0927(3) 0.62321(18) 0.23013(15) 0.0171(7) Uani 1 1 d . . . . .
C94 C 0.0121(3) 0.57903(19) 0.26652(16) 0.0243(8) Uani 1 1 d . . . . .
C95 C -0.0467(3) 0.5401(2) 0.23143(18) 0.0297(8) Uani 1 1 d . . . . .
H17 H -0.100050 0.510221 0.255075 0.036 Uiso 1 1 calc R U . . .
C96 C -0.0269(3) 0.5453(2) 0.16227(18) 0.0312(9) Uani 1 1 d . . . . .
H18 H -0.066975 0.519218 0.139542 0.037 Uiso 1 1 calc R U . . .
C97 C 0.0525(3) 0.5893(2) 0.12673(17) 0.0283(8) Uani 1 1 d . . . . .
H19 H 0.065295 0.592688 0.080038 0.034 Uiso 1 1 calc R U . . .
C98 C 0.1136(3) 0.62880(19) 0.15967(15) 0.0210(7) Uani 1 1 d . . . . .
C99 C -0.0083(3) 0.5722(2) 0.34284(16) 0.0343(9) Uani 1 1 d . . . . .
H105 H -0.064125 0.538676 0.359650 0.051 Uiso 1 1 calc R U . . .
H106 H -0.032880 0.620863 0.358202 0.051 Uiso 1 1 calc R U . . .
H107 H 0.059378 0.552744 0.358879 0.051 Uiso 1 1 calc R U . . .
C100 C 0.2048(3) 0.6737(2) 0.12151(16) 0.0307(9) Uani 1 1 d . . . . .
H108 H 0.218820 0.663423 0.075277 0.046 Uiso 1 1 calc R U . . .
H109 H 0.271153 0.659768 0.140625 0.046 Uiso 1 1 calc R U . . .
H110 H 0.182456 0.726351 0.124347 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.050(3) . ?
Au1 C42 2.156(3) . ?
Au1 B1 2.428(3) . ?
C1 N1 1.348(4) . ?
C1 N2 1.358(4) . ?
N1 C2 1.385(4) . ?
N1 C4 1.449(4) . ?
C2 C3 1.350(4) . ?
C2 H20 0.9300 . ?
C3 N2 1.382(4) . ?
C3 H21 0.9300 . ?
N2 C16 1.456(4) . ?
C4 C9 1.389(4) . ?
C4 C5 1.404(4) . ?
C5 C6 1.384(4) . ?
C5 C10 1.522(5) . ?
C6 C7 1.380(5) . ?
C6 H22 0.9300 . ?
C7 C8 1.389(5) . ?
C7 H23 0.9300 . ?
C8 C9 1.391(4) . ?
C8 H24 0.9300 . ?
C9 C13 1.525(4) . ?
C10 C12 1.527(5) . ?
C10 C11 1.539(4) . ?
C10 H111 0.9800 . ?
C11 H39 0.9600 . ?
C11 H40 0.9600 . ?
C11 H41 0.9600 . ?
C12 H42 0.9600 . ?
C12 H43 0.9600 . ?
C12 H44 0.9600 . ?
C13 C14 1.523(5) . ?
C13 C15 1.523(5) . ?
C13 H112 0.9800 . ?
C14 H45 0.9600 . ?
C14 H46 0.9600 . ?
C14 H47 0.9600 . ?
C15 H48 0.9600 . ?
C15 H49 0.9600 . ?
C15 H50 0.9600 . ?
C16 C17 1.398(4) . ?
C16 C21 1.400(4) . ?
C17 C18 1.390(4) . ?
C17 C22 1.530(4) . ?
C18 C19 1.376(5) . ?
C18 H25 0.9300 . ?
C19 C20 1.377(5) . ?
C19 H26 0.9300 . ?
C20 C21 1.383(4) . ?
C20 H27 0.9300 . ?
C21 C25 1.520(4) . ?
C22 C23 1.520(5) . ?
C22 C24 1.525(5) . ?
C22 H113 0.9800 . ?
C23 H51 0.9600 . ?
C23 H52 0.9600 . ?
C23 H53 0.9600 . ?
C24 H54 0.9600 . ?
C24 H55 0.9600 . ?
C24 H56 0.9600 . ?
C25 C26 1.530(5) . ?
C25 C27 1.530(5) . ?
C25 H114 0.9800 . ?
C26 H57 0.9600 . ?
C26 H58 0.9600 . ?
C26 H59 0.9600 . ?
C27 H60 0.9600 . ?
C27 H61 0.9600 . ?
C27 H62 0.9600 . ?
B1 C42 1.489(4) . ?
B1 C35 1.601(5) . ?
B1 C28 1.605(5) . ?
C28 C29 1.409(5) . ?
C28 C33 1.413(4) . ?
C29 C30 1.385(4) . ?
C29 C34 1.505(5) . ?
C30 C31 1.387(5) . ?
C30 H28 0.9300 . ?
C31 C32 1.368(5) . ?
C31 H29 0.9300 . ?
C32 C33 1.381(5) . ?
C32 H30 0.9300 . ?
C33 H31 0.9300 . ?
C34 H63 0.9600 . ?
C34 H64 0.9600 . ?
C34 H65 0.9600 . ?
C35 C40 1.406(4) . ?
C35 C36 1.409(4) . ?
C36 C37 1.401(5) . ?
C36 C41 1.498(5) . ?
C37 C38 1.371(5) . ?
C37 H32 0.9300 . ?
C38 C39 1.372(5) . ?
C38 H33 0.9300 . ?
C39 C40 1.406(5) . ?
C39 H34 0.9300 . ?
C40 H35 0.9300 . ?
C41 H66 0.9600 . ?
C41 H67 0.9600 . ?
C41 H68 0.9600 . ?
C42 N3 1.262(4) . ?
N3 C43 1.427(4) . ?
C43 C44 1.401(4) . ?
C43 C48 1.409(5) . ?
C44 C45 1.389(4) . ?
C44 C49 1.509(5) . ?
C45 C46 1.377(5) . ?
C45 H36 0.9300 . ?
C46 C47 1.384(5) . ?
C46 H37 0.9300 . ?
C47 C48 1.388(4) . ?
C47 H38 0.9300 . ?
C48 C50 1.512(5) . ?
C49 H69 0.9600 . ?
C49 H70 0.9600 . ?
C49 H71 0.9600 . ?
C50 H72 0.9600 . ?
C50 H73 0.9600 . ?
C50 H74 0.9600 . ?
Au2 C51 2.062(3) . ?
Au2 C92 2.130(3) . ?
Au2 B2 2.512(4) . ?
C62 C60 1.526(5) . ?
C62 H75 0.9600 . ?
C62 H76 0.9600 . ?
C62 H77 0.9600 . ?
C63 C59 1.518(4) . ?
C63 C64 1.521(5) . ?
C63 C65 1.531(4) . ?
C63 H115 0.9800 . ?
C64 H78 0.9600 . ?
C64 H79 0.9600 . ?
C64 H80 0.9600 . ?
C73 C72 1.531(4) . ?
C73 H81 0.9600 . ?
C73 H82 0.9600 . ?
C73 H83 0.9600 . ?
C74 C72 1.527(5) . ?
C74 H84 0.9600 . ?
C74 H85 0.9600 . ?
C74 H86 0.9600 . ?
C75 C71 1.515(5) . ?
C75 C77 1.516(5) . ?
C75 C76 1.525(5) . ?
C75 H116 0.9800 . ?
C76 H87 0.9600 . ?
C76 H88 0.9600 . ?
C76 H89 0.9600 . ?
C77 H90 0.9600 . ?
C77 H91 0.9600 . ?
C77 H92 0.9600 . ?
B2 C92 1.512(5) . ?
B2 C85 1.571(5) . ?
B2 C78 1.589(4) . ?
C51 N5 1.353(4) . ?
C51 N4 1.357(4) . ?
N4 C52 1.387(4) . ?
N4 C54 1.448(3) . ?
C52 C53 1.351(4) . ?
C52 H1 0.9300 . ?
C53 N5 1.379(4) . ?
C53 H2 0.9300 . ?
N5 C66 1.449(4) . ?
C54 C59 1.403(4) . ?
C54 C55 1.406(4) . ?
C55 C56 1.394(4) . ?
C55 C60 1.517(5) . ?
C56 C57 1.378(5) . ?
C56 H3 0.9300 . ?
C57 C58 1.382(5) . ?
C57 H4 0.9300 . ?
C58 C59 1.396(4) . ?
C58 H5 0.9300 . ?
C60 C61 1.524(5) . ?
C60 H117 0.9800 . ?
C61 H93 0.9600 . ?
C61 H94 0.9600 . ?
C61 H95 0.9600 . ?
C65 H96 0.9600 . ?
C65 H97 0.9600 . ?
C65 H98 0.9600 . ?
C66 C71 1.397(4) . ?
C66 C67 1.399(4) . ?
C67 C68 1.391(4) . ?
C67 C72 1.516(4) . ?
C68 C69 1.379(5) . ?
C68 H6 0.9300 . ?
C69 C70 1.375(5) . ?
C69 H7 0.9300 . ?
C70 C71 1.398(4) . ?
C70 H8 0.9300 . ?
C72 H118 0.9800 . ?
C78 C83 1.402(5) . ?
C78 C79 1.411(4) . ?
C79 C80 1.399(4) . ?
C79 C84 1.499(5) . ?
C80 C81 1.375(5) . ?
C80 H9 0.9300 . ?
C81 C82 1.376(5) . ?
C81 H10 0.9300 . ?
C82 C83 1.392(5) . ?
C82 H11 0.9300 . ?
C83 H12 0.9300 . ?
C84 H99 0.9600 . ?
C84 H100 0.9600 . ?
C84 H101 0.9600 . ?
C85 C86 1.411(4) . ?
C85 C90 1.417(4) . ?
C86 C87 1.397(5) . ?
C86 C91 1.495(4) . ?
C87 C88 1.384(5) . ?
C87 H13 0.9300 . ?
C88 C89 1.375(5) . ?
C88 H14 0.9300 . ?
C89 C90 1.378(5) . ?
C89 H15 0.9300 . ?
C90 H16 0.9300 . ?
C91 H102 0.9600 . ?
C91 H103 0.9600 . ?
C91 H104 0.9600 . ?
C92 N6 1.257(4) . ?
N6 C93 1.424(4) . ?
C93 C94 1.398(5) . ?
C93 C98 1.403(4) . ?
C94 C95 1.394(5) . ?
C94 C99 1.519(4) . ?
C95 C96 1.377(5) . ?
C95 H17 0.9300 . ?
C96 C97 1.380(5) . ?
C96 H18 0.9300 . ?
C97 C98 1.391(5) . ?
C97 H19 0.9300 . ?
C98 C100 1.509(5) . ?
C99 H105 0.9600 . ?
C99 H106 0.9600 . ?
C99 H107 0.9600 . ?
C100 H108 0.9600 . ?
C100 H109 0.9600 . ?
C100 H110 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 C42 173.25(11) . . ?
C1 Au1 B1 149.06(11) . . ?
C42 Au1 B1 37.30(11) . . ?
N1 C1 N2 104.2(3) . . ?
N1 C1 Au1 131.1(2) . . ?
N2 C1 Au1 124.7(2) . . ?
C1 N1 C2 111.4(2) . . ?
C1 N1 C4 123.6(3) . . ?
C2 N1 C4 124.9(2) . . ?
C3 C2 N1 106.6(3) . . ?
C3 C2 H20 126.7 . . ?
N1 C2 H20 126.7 . . ?
C2 C3 N2 106.4(3) . . ?
C2 C3 H21 126.8 . . ?
N2 C3 H21 126.8 . . ?
C1 N2 C3 111.4(2) . . ?
C1 N2 C16 122.5(3) . . ?
C3 N2 C16 126.0(3) . . ?
C9 C4 C5 123.9(3) . . ?
C9 C4 N1 119.0(3) . . ?
C5 C4 N1 117.2(3) . . ?
C6 C5 C4 116.7(3) . . ?
C6 C5 C10 121.5(3) . . ?
C4 C5 C10 121.8(3) . . ?
C7 C6 C5 121.1(3) . . ?
C7 C6 H22 119.5 . . ?
C5 C6 H22 119.5 . . ?
C6 C7 C8 120.7(3) . . ?
C6 C7 H23 119.6 . . ?
C8 C7 H23 119.6 . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 H24 119.7 . . ?
C9 C8 H24 119.7 . . ?
C4 C9 C8 117.0(3) . . ?
C4 C9 C13 121.3(3) . . ?
C8 C9 C13 121.6(3) . . ?
C5 C10 C12 110.5(3) . . ?
C5 C10 C11 112.7(3) . . ?
C12 C10 C11 110.9(3) . . ?
C5 C10 H111 107.5 . . ?
C12 C10 H111 107.5 . . ?
C11 C10 H111 107.5 . . ?
C10 C11 H39 109.5 . . ?
C10 C11 H40 109.5 . . ?
H39 C11 H40 109.5 . . ?
C10 C11 H41 109.5 . . ?
H39 C11 H41 109.5 . . ?
H40 C11 H41 109.5 . . ?
C10 C12 H42 109.5 . . ?
C10 C12 H43 109.5 . . ?
H42 C12 H43 109.5 . . ?
C10 C12 H44 109.5 . . ?
H42 C12 H44 109.5 . . ?
H43 C12 H44 109.5 . . ?
C14 C13 C15 111.0(3) . . ?
C14 C13 C9 112.4(3) . . ?
C15 C13 C9 109.6(3) . . ?
C14 C13 H112 107.9 . . ?
C15 C13 H112 107.9 . . ?
C9 C13 H112 107.9 . . ?
C13 C14 H45 109.5 . . ?
C13 C14 H46 109.5 . . ?
H45 C14 H46 109.5 . . ?
C13 C14 H47 109.5 . . ?
H45 C14 H47 109.5 . . ?
H46 C14 H47 109.5 . . ?
C13 C15 H48 109.5 . . ?
C13 C15 H49 109.5 . . ?
H48 C15 H49 109.5 . . ?
C13 C15 H50 109.5 . . ?
H48 C15 H50 109.5 . . ?
H49 C15 H50 109.5 . . ?
C17 C16 C21 123.7(3) . . ?
C17 C16 N2 117.5(3) . . ?
C21 C16 N2 118.7(3) . . ?
C18 C17 C16 116.8(3) . . ?
C18 C17 C22 120.7(3) . . ?
C16 C17 C22 122.4(3) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H25 119.5 . . ?
C17 C18 H25 119.5 . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H26 119.8 . . ?
C20 C19 H26 119.8 . . ?
C19 C20 C21 121.9(3) . . ?
C19 C20 H27 119.1 . . ?
C21 C20 H27 119.1 . . ?
C20 C21 C16 116.2(3) . . ?
C20 C21 C25 121.8(3) . . ?
C16 C21 C25 121.9(3) . . ?
C23 C22 C24 111.5(3) . . ?
C23 C22 C17 109.7(3) . . ?
C24 C22 C17 112.6(3) . . ?
C23 C22 H113 107.6 . . ?
C24 C22 H113 107.6 . . ?
C17 C22 H113 107.6 . . ?
C22 C23 H51 109.5 . . ?
C22 C23 H52 109.5 . . ?
H51 C23 H52 109.5 . . ?
C22 C23 H53 109.5 . . ?
H51 C23 H53 109.5 . . ?
H52 C23 H53 109.5 . . ?
C22 C24 H54 109.5 . . ?
C22 C24 H55 109.5 . . ?
H54 C24 H55 109.5 . . ?
C22 C24 H56 109.5 . . ?
H54 C24 H56 109.5 . . ?
H55 C24 H56 109.5 . . ?
C21 C25 C26 109.9(3) . . ?
C21 C25 C27 112.9(3) . . ?
C26 C25 C27 110.7(3) . . ?
C21 C25 H114 107.7 . . ?
C26 C25 H114 107.7 . . ?
C27 C25 H114 107.7 . . ?
C25 C26 H57 109.5 . . ?
C25 C26 H58 109.5 . . ?
H57 C26 H58 109.5 . . ?
C25 C26 H59 109.5 . . ?
H57 C26 H59 109.5 . . ?
H58 C26 H59 109.5 . . ?
C25 C27 H60 109.5 . . ?
C25 C27 H61 109.5 . . ?
H60 C27 H61 109.5 . . ?
C25 C27 H62 109.5 . . ?
H60 C27 H62 109.5 . . ?
H61 C27 H62 109.5 . . ?
C42 B1 C35 114.1(3) . . ?
C42 B1 C28 126.2(3) . . ?
C35 B1 C28 119.4(3) . . ?
C42 B1 Au1 61.38(17) . . ?
C35 B1 Au1 105.7(2) . . ?
C28 B1 Au1 107.3(2) . . ?
C29 C28 C33 116.2(3) . . ?
C29 C28 B1 126.1(3) . . ?
C33 C28 B1 117.5(3) . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 C34 118.1(3) . . ?
C28 C29 C34 121.7(3) . . ?
C29 C30 C31 121.8(4) . . ?
C29 C30 H28 119.1 . . ?
C31 C30 H28 119.1 . . ?
C32 C31 C30 119.0(3) . . ?
C32 C31 H29 120.5 . . ?
C30 C31 H29 120.5 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H30 120.0 . . ?
C33 C32 H30 120.0 . . ?
C32 C33 C28 122.6(3) . . ?
C32 C33 H31 118.7 . . ?
C28 C33 H31 118.7 . . ?
C29 C34 H63 109.5 . . ?
C29 C34 H64 109.5 . . ?
H63 C34 H64 109.5 . . ?
C29 C34 H65 109.5 . . ?
H63 C34 H65 109.5 . . ?
H64 C34 H65 109.5 . . ?
C40 C35 C36 116.9(3) . . ?
C40 C35 B1 122.3(3) . . ?
C36 C35 B1 120.7(3) . . ?
C37 C36 C35 120.3(3) . . ?
C37 C36 C41 119.1(3) . . ?
C35 C36 C41 120.5(3) . . ?
C38 C37 C36 121.4(3) . . ?
C38 C37 H32 119.3 . . ?
C36 C37 H32 119.3 . . ?
C37 C38 C39 120.1(3) . . ?
C37 C38 H33 120.0 . . ?
C39 C38 H33 120.0 . . ?
C38 C39 C40 119.5(3) . . ?
C38 C39 H34 120.3 . . ?
C40 C39 H34 120.3 . . ?
C39 C40 C35 121.9(3) . . ?
C39 C40 H35 119.0 . . ?
C35 C40 H35 119.0 . . ?
C36 C41 H66 109.5 . . ?
C36 C41 H67 109.5 . . ?
H66 C41 H67 109.5 . . ?
C36 C41 H68 109.5 . . ?
H66 C41 H68 109.5 . . ?
H67 C41 H68 109.5 . . ?
N3 C42 B1 151.9(3) . . ?
N3 C42 Au1 126.0(2) . . ?
B1 C42 Au1 81.32(19) . . ?
C42 N3 C43 126.8(3) . . ?
C44 C43 C48 120.8(3) . . ?
C44 C43 N3 119.2(3) . . ?
C48 C43 N3 119.2(3) . . ?
C45 C44 C43 118.9(3) . . ?
C45 C44 C49 120.2(3) . . ?
C43 C44 C49 120.9(3) . . ?
C46 C45 C44 121.0(3) . . ?
C46 C45 H36 119.5 . . ?
C44 C45 H36 119.5 . . ?
C45 C46 C47 119.7(3) . . ?
C45 C46 H37 120.1 . . ?
C47 C46 H37 120.1 . . ?
C46 C47 C48 121.6(3) . . ?
C46 C47 H38 119.2 . . ?
C48 C47 H38 119.2 . . ?
C47 C48 C43 118.0(3) . . ?
C47 C48 C50 120.0(3) . . ?
C43 C48 C50 122.0(3) . . ?
C44 C49 H69 109.5 . . ?
C44 C49 H70 109.5 . . ?
H69 C49 H70 109.5 . . ?
C44 C49 H71 109.5 . . ?
H69 C49 H71 109.5 . . ?
H70 C49 H71 109.5 . . ?
C48 C50 H72 109.5 . . ?
C48 C50 H73 109.5 . . ?
H72 C50 H73 109.5 . . ?
C48 C50 H74 109.5 . . ?
H72 C50 H74 109.5 . . ?
H73 C50 H74 109.5 . . ?
C51 Au2 C92 174.25(11) . . ?
C51 Au2 B2 145.74(12) . . ?
C92 Au2 B2 36.88(12) . . ?
C60 C62 H75 109.5 . . ?
C60 C62 H76 109.5 . . ?
H75 C62 H76 109.5 . . ?
C60 C62 H77 109.5 . . ?
H75 C62 H77 109.5 . . ?
H76 C62 H77 109.5 . . ?
C59 C63 C64 110.4(3) . . ?
C59 C63 C65 113.6(3) . . ?
C64 C63 C65 109.6(3) . . ?
C59 C63 H115 107.6 . . ?
C64 C63 H115 107.6 . . ?
C65 C63 H115 107.6 . . ?
C63 C64 H78 109.5 . . ?
C63 C64 H79 109.5 . . ?
H78 C64 H79 109.5 . . ?
C63 C64 H80 109.5 . . ?
H78 C64 H80 109.5 . . ?
H79 C64 H80 109.5 . . ?
C72 C73 H81 109.5 . . ?
C72 C73 H82 109.5 . . ?
H81 C73 H82 109.5 . . ?
C72 C73 H83 109.5 . . ?
H81 C73 H83 109.5 . . ?
H82 C73 H83 109.5 . . ?
C72 C74 H84 109.5 . . ?
C72 C74 H85 109.5 . . ?
H84 C74 H85 109.5 . . ?
C72 C74 H86 109.5 . . ?
H84 C74 H86 109.5 . . ?
H85 C74 H86 109.5 . . ?
C71 C75 C77 111.8(3) . . ?
C71 C75 C76 110.4(3) . . ?
C77 C75 C76 112.3(4) . . ?
C71 C75 H116 107.3 . . ?
C77 C75 H116 107.3 . . ?
C76 C75 H116 107.3 . . ?
C75 C76 H87 109.5 . . ?
C75 C76 H88 109.5 . . ?
H87 C76 H88 109.5 . . ?
C75 C76 H89 109.5 . . ?
H87 C76 H89 109.5 . . ?
H88 C76 H89 109.5 . . ?
C75 C77 H90 109.5 . . ?
C75 C77 H91 109.5 . . ?
H90 C77 H91 109.5 . . ?
C75 C77 H92 109.5 . . ?
H90 C77 H92 109.5 . . ?
H91 C77 H92 109.5 . . ?
C92 B2 C85 128.3(3) . . ?
C92 B2 C78 110.1(3) . . ?
C85 B2 C78 121.6(3) . . ?
C92 B2 Au2 57.70(17) . . ?
C85 B2 Au2 102.3(2) . . ?
C78 B2 Au2 109.5(2) . . ?
N5 C51 N4 104.4(3) . . ?
N5 C51 Au2 126.4(2) . . ?
N4 C51 Au2 129.2(2) . . ?
C51 N4 C52 111.0(2) . . ?
C51 N4 C54 125.0(2) . . ?
C52 N4 C54 123.7(2) . . ?
C53 C52 N4 106.5(3) . . ?
C53 C52 H1 126.8 . . ?
N4 C52 H1 126.8 . . ?
C52 C53 N5 106.7(3) . . ?
C52 C53 H2 126.6 . . ?
N5 C53 H2 126.6 . . ?
C51 N5 C53 111.3(2) . . ?
C51 N5 C66 122.7(3) . . ?
C53 N5 C66 125.4(2) . . ?
C59 C54 C55 123.5(3) . . ?
C59 C54 N4 118.9(3) . . ?
C55 C54 N4 117.6(3) . . ?
C56 C55 C54 116.7(3) . . ?
C56 C55 C60 120.8(3) . . ?
C54 C55 C60 122.5(3) . . ?
C57 C56 C55 121.2(3) . . ?
C57 C56 H3 119.4 . . ?
C55 C56 H3 119.4 . . ?
C56 C57 C58 120.9(3) . . ?
C56 C57 H4 119.5 . . ?
C58 C57 H4 119.5 . . ?
C57 C58 C59 120.8(3) . . ?
C57 C58 H5 119.6 . . ?
C59 C58 H5 119.6 . . ?
C58 C59 C54 116.9(3) . . ?
C58 C59 C63 121.3(3) . . ?
C54 C59 C63 121.8(3) . . ?
C55 C60 C61 110.2(3) . . ?
C55 C60 C62 113.0(3) . . ?
C61 C60 C62 110.6(3) . . ?
C55 C60 H117 107.6 . . ?
C61 C60 H117 107.6 . . ?
C62 C60 H117 107.6 . . ?
C60 C61 H93 109.5 . . ?
C60 C61 H94 109.5 . . ?
H93 C61 H94 109.5 . . ?
C60 C61 H95 109.5 . . ?
H93 C61 H95 109.5 . . ?
H94 C61 H95 109.5 . . ?
C63 C65 H96 109.5 . . ?
C63 C65 H97 109.5 . . ?
H96 C65 H97 109.5 . . ?
C63 C65 H98 109.5 . . ?
H96 C65 H98 109.5 . . ?
H97 C65 H98 109.5 . . ?
C71 C66 C67 124.2(3) . . ?
C71 C66 N5 117.0(3) . . ?
C67 C66 N5 118.8(3) . . ?
C68 C67 C66 116.1(3) . . ?
C68 C67 C72 121.7(3) . . ?
C66 C67 C72 122.2(3) . . ?
C69 C68 C67 121.4(3) . . ?
C69 C68 H6 119.3 . . ?
C67 C68 H6 119.3 . . ?
C70 C69 C68 120.8(3) . . ?
C70 C69 H7 119.6 . . ?
C68 C69 H7 119.6 . . ?
C69 C70 C71 120.9(3) . . ?
C69 C70 H8 119.5 . . ?
C71 C70 H8 119.5 . . ?
C66 C71 C70 116.4(3) . . ?
C66 C71 C75 122.4(3) . . ?
C70 C71 C75 121.2(3) . . ?
C67 C72 C74 112.2(3) . . ?
C67 C72 C73 112.6(3) . . ?
C74 C72 C73 109.0(3) . . ?
C67 C72 H118 107.6 . . ?
C74 C72 H118 107.6 . . ?
C73 C72 H118 107.6 . . ?
C83 C78 C79 118.0(3) . . ?
C83 C78 B2 124.4(3) . . ?
C79 C78 B2 117.6(3) . . ?
C80 C79 C78 119.4(3) . . ?
C80 C79 C84 120.8(3) . . ?
C78 C79 C84 119.7(3) . . ?
C81 C80 C79 121.4(3) . . ?
C81 C80 H9 119.3 . . ?
C79 C80 H9 119.3 . . ?
C80 C81 C82 119.8(3) . . ?
C80 C81 H10 120.1 . . ?
C82 C81 H10 120.1 . . ?
C81 C82 C83 120.1(3) . . ?
C81 C82 H11 120.0 . . ?
C83 C82 H11 120.0 . . ?
C82 C83 C78 121.3(3) . . ?
C82 C83 H12 119.4 . . ?
C78 C83 H12 119.4 . . ?
C79 C84 H99 109.5 . . ?
C79 C84 H100 109.5 . . ?
H99 C84 H100 109.5 . . ?
C79 C84 H101 109.5 . . ?
H99 C84 H101 109.5 . . ?
H100 C84 H101 109.5 . . ?
C86 C85 C90 116.9(3) . . ?
C86 C85 B2 125.0(3) . . ?
C90 C85 B2 118.1(3) . . ?
C87 C86 C85 119.6(3) . . ?
C87 C86 C91 119.2(3) . . ?
C85 C86 C91 121.3(3) . . ?
C88 C87 C86 121.7(3) . . ?
C88 C87 H13 119.2 . . ?
C86 C87 H13 119.2 . . ?
C89 C88 C87 119.5(3) . . ?
C89 C88 H14 120.3 . . ?
C87 C88 H14 120.3 . . ?
C88 C89 C90 119.9(3) . . ?
C88 C89 H15 120.1 . . ?
C90 C89 H15 120.1 . . ?
C89 C90 C85 122.4(3) . . ?
C89 C90 H16 118.8 . . ?
C85 C90 H16 118.8 . . ?
C86 C91 H102 109.5 . . ?
C86 C91 H103 109.5 . . ?
H102 C91 H103 109.5 . . ?
C86 C91 H104 109.5 . . ?
H102 C91 H104 109.5 . . ?
H103 C91 H104 109.5 . . ?
N6 C92 B2 144.5(3) . . ?
N6 C92 Au2 129.5(2) . . ?
B2 C92 Au2 85.4(2) . . ?
C92 N6 C93 125.6(3) . . ?
C94 C93 C98 120.8(3) . . ?
C94 C93 N6 117.9(3) . . ?
C98 C93 N6 120.6(3) . . ?
C95 C94 C93 118.7(3) . . ?
C95 C94 C99 121.0(3) . . ?
C93 C94 C99 120.3(3) . . ?
C96 C95 C94 121.0(3) . . ?
C96 C95 H17 119.5 . . ?
C94 C95 H17 119.5 . . ?
C95 C96 C97 119.9(3) . . ?
C95 C96 H18 120.0 . . ?
C97 C96 H18 120.0 . . ?
C96 C97 C98 121.0(3) . . ?
C96 C97 H19 119.5 . . ?
C98 C97 H19 119.5 . . ?
C97 C98 C93 118.6(3) . . ?
C97 C98 C100 121.5(3) . . ?
C93 C98 C100 119.9(3) . . ?
C94 C99 H105 109.5 . . ?
C94 C99 H106 109.5 . . ?
H105 C99 H106 109.5 . . ?
C94 C99 H107 109.5 . . ?
H105 C99 H107 109.5 . . ?
H106 C99 H107 109.5 . . ?
C98 C100 H108 109.5 . . ?
C98 C100 H109 109.5 . . ?
H108 C100 H109 109.5 . . ?
C98 C100 H110 109.5 . . ?
H108 C100 H110 109.5 . . ?
H109 C100 H110 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 N1 C2 0.4(3) . . . . ?
Au1 C1 N1 C2 178.5(2) . . . . ?
N2 C1 N1 C4 176.6(2) . . . . ?
Au1 C1 N1 C4 -5.3(4) . . . . ?
C1 N1 C2 C3 -0.2(3) . . . . ?
C4 N1 C2 C3 -176.3(3) . . . . ?
N1 C2 C3 N2 -0.2(3) . . . . ?
N1 C1 N2 C3 -0.6(3) . . . . ?
Au1 C1 N2 C3 -178.8(2) . . . . ?
N1 C1 N2 C16 -176.6(2) . . . . ?
Au1 C1 N2 C16 5.2(4) . . . . ?
C2 C3 N2 C1 0.5(3) . . . . ?
C2 C3 N2 C16 176.3(3) . . . . ?
C1 N1 C4 C9 92.7(4) . . . . ?
C2 N1 C4 C9 -91.7(4) . . . . ?
C1 N1 C4 C5 -87.5(4) . . . . ?
C2 N1 C4 C5 88.2(4) . . . . ?
C9 C4 C5 C6 -3.1(5) . . . . ?
N1 C4 C5 C6 177.0(3) . . . . ?
C9 C4 C5 C10 177.3(3) . . . . ?
N1 C4 C5 C10 -2.6(4) . . . . ?
C4 C5 C6 C7 1.4(5) . . . . ?
C10 C5 C6 C7 -179.0(3) . . . . ?
C5 C6 C7 C8 1.0(5) . . . . ?
C6 C7 C8 C9 -1.9(5) . . . . ?
C5 C4 C9 C8 2.2(5) . . . . ?
N1 C4 C9 C8 -177.9(3) . . . . ?
C5 C4 C9 C13 -174.2(3) . . . . ?
N1 C4 C9 C13 5.7(4) . . . . ?
C7 C8 C9 C4 0.3(5) . . . . ?
C7 C8 C9 C13 176.7(3) . . . . ?
C6 C5 C10 C12 -78.5(4) . . . . ?
C4 C5 C10 C12 101.1(3) . . . . ?
C6 C5 C10 C11 46.1(4) . . . . ?
C4 C5 C10 C11 -134.3(3) . . . . ?
C4 C9 C13 C14 -141.1(3) . . . . ?
C8 C9 C13 C14 42.6(4) . . . . ?
C4 C9 C13 C15 94.9(4) . . . . ?
C8 C9 C13 C15 -81.4(4) . . . . ?
C1 N2 C16 C17 79.6(4) . . . . ?
C3 N2 C16 C17 -95.7(4) . . . . ?
C1 N2 C16 C21 -97.3(3) . . . . ?
C3 N2 C16 C21 87.4(4) . . . . ?
C21 C16 C17 C18 0.2(5) . . . . ?
N2 C16 C17 C18 -176.5(3) . . . . ?
C21 C16 C17 C22 -176.0(3) . . . . ?
N2 C16 C17 C22 7.2(4) . . . . ?
C16 C17 C18 C19 0.4(5) . . . . ?
C22 C17 C18 C19 176.7(3) . . . . ?
C17 C18 C19 C20 -1.5(5) . . . . ?
C18 C19 C20 C21 1.9(5) . . . . ?
C19 C20 C21 C16 -1.3(5) . . . . ?
C19 C20 C21 C25 -178.0(3) . . . . ?
C17 C16 C21 C20 0.2(5) . . . . ?
N2 C16 C21 C20 176.9(3) . . . . ?
C17 C16 C21 C25 177.0(3) . . . . ?
N2 C16 C21 C25 -6.3(4) . . . . ?
C18 C17 C22 C23 -72.2(4) . . . . ?
C16 C17 C22 C23 103.8(4) . . . . ?
C18 C17 C22 C24 52.5(4) . . . . ?
C16 C17 C22 C24 -131.4(3) . . . . ?
C20 C21 C25 C26 85.0(4) . . . . ?
C16 C21 C25 C26 -91.6(4) . . . . ?
C20 C21 C25 C27 -39.1(5) . . . . ?
C16 C21 C25 C27 144.3(3) . . . . ?
C42 B1 C28 C29 -6.3(5) . . . . ?
C35 B1 C28 C29 166.9(3) . . . . ?
Au1 B1 C28 C29 -73.1(4) . . . . ?
C42 B1 C28 C33 178.3(3) . . . . ?
C35 B1 C28 C33 -8.5(5) . . . . ?
Au1 B1 C28 C33 111.5(3) . . . . ?
C33 C28 C29 C30 2.5(5) . . . . ?
B1 C28 C29 C30 -173.0(3) . . . . ?
C33 C28 C29 C34 -176.9(3) . . . . ?
B1 C28 C29 C34 7.6(5) . . . . ?
C28 C29 C30 C31 -2.3(6) . . . . ?
C34 C29 C30 C31 177.1(3) . . . . ?
C29 C30 C31 C32 0.0(6) . . . . ?
C30 C31 C32 C33 2.0(6) . . . . ?
C31 C32 C33 C28 -1.7(6) . . . . ?
C29 C28 C33 C32 -0.5(5) . . . . ?
B1 C28 C33 C32 175.4(3) . . . . ?
C42 B1 C35 C40 -114.7(3) . . . . ?
C28 B1 C35 C40 71.3(4) . . . . ?
Au1 B1 C35 C40 -49.5(3) . . . . ?
C42 B1 C35 C36 67.8(4) . . . . ?
C28 B1 C35 C36 -106.2(3) . . . . ?
Au1 B1 C35 C36 133.0(2) . . . . ?
C40 C35 C36 C37 0.0(4) . . . . ?
B1 C35 C36 C37 177.7(3) . . . . ?
C40 C35 C36 C41 -176.9(3) . . . . ?
B1 C35 C36 C41 0.8(4) . . . . ?
C35 C36 C37 C38 -0.6(5) . . . . ?
C41 C36 C37 C38 176.4(3) . . . . ?
C36 C37 C38 C39 0.6(5) . . . . ?
C37 C38 C39 C40 -0.1(5) . . . . ?
C38 C39 C40 C35 -0.5(5) . . . . ?
C36 C35 C40 C39 0.5(4) . . . . ?
B1 C35 C40 C39 -177.1(3) . . . . ?
C35 B1 C42 N3 -71.7(7) . . . . ?
C28 B1 C42 N3 101.8(7) . . . . ?
Au1 B1 C42 N3 -167.0(7) . . . . ?
C35 B1 C42 Au1 95.3(3) . . . . ?
C28 B1 C42 Au1 -91.1(3) . . . . ?
B1 C42 N3 C43 156.7(5) . . . . ?
Au1 C42 N3 C43 -7.4(5) . . . . ?
C42 N3 C43 C44 118.9(4) . . . . ?
C42 N3 C43 C48 -70.8(4) . . . . ?
C48 C43 C44 C45 -0.4(5) . . . . ?
N3 C43 C44 C45 169.7(3) . . . . ?
C48 C43 C44 C49 -179.2(3) . . . . ?
N3 C43 C44 C49 -9.2(5) . . . . ?
C43 C44 C45 C46 0.1(5) . . . . ?
C49 C44 C45 C46 178.9(3) . . . . ?
C44 C45 C46 C47 0.6(5) . . . . ?
C45 C46 C47 C48 -1.0(5) . . . . ?
C46 C47 C48 C43 0.6(5) . . . . ?
C46 C47 C48 C50 -177.0(3) . . . . ?
C44 C43 C48 C47 0.0(5) . . . . ?
N3 C43 C48 C47 -170.0(3) . . . . ?
C44 C43 C48 C50 177.7(3) . . . . ?
N3 C43 C48 C50 7.6(5) . . . . ?
N5 C51 N4 C52 0.1(3) . . . . ?
Au2 C51 N4 C52 178.6(2) . . . . ?
N5 C51 N4 C54 174.7(3) . . . . ?
Au2 C51 N4 C54 -6.8(5) . . . . ?
C51 N4 C52 C53 0.4(4) . . . . ?
C54 N4 C52 C53 -174.3(3) . . . . ?
N4 C52 C53 N5 -0.7(3) . . . . ?
N4 C51 N5 C53 -0.6(3) . . . . ?
Au2 C51 N5 C53 -179.1(2) . . . . ?
N4 C51 N5 C66 -172.9(3) . . . . ?
Au2 C51 N5 C66 8.6(4) . . . . ?
C52 C53 N5 C51 0.8(4) . . . . ?
C52 C53 N5 C66 172.8(3) . . . . ?
C51 N4 C54 C59 112.8(4) . . . . ?
C52 N4 C54 C59 -73.3(4) . . . . ?
C51 N4 C54 C55 -70.4(4) . . . . ?
C52 N4 C54 C55 103.5(4) . . . . ?
C59 C54 C55 C56 0.1(5) . . . . ?
N4 C54 C55 C56 -176.5(3) . . . . ?
C59 C54 C55 C60 178.5(3) . . . . ?
N4 C54 C55 C60 1.9(5) . . . . ?
C54 C55 C56 C57 -0.8(5) . . . . ?
C60 C55 C56 C57 -179.2(3) . . . . ?
C55 C56 C57 C58 0.4(6) . . . . ?
C56 C57 C58 C59 0.7(6) . . . . ?
C57 C58 C59 C54 -1.2(5) . . . . ?
C57 C58 C59 C63 179.6(3) . . . . ?
C55 C54 C59 C58 0.9(5) . . . . ?
N4 C54 C59 C58 177.4(3) . . . . ?
C55 C54 C59 C63 -179.9(3) . . . . ?
N4 C54 C59 C63 -3.4(5) . . . . ?
C64 C63 C59 C58 103.0(4) . . . . ?
C65 C63 C59 C58 -20.7(4) . . . . ?
C64 C63 C59 C54 -76.1(4) . . . . ?
C65 C63 C59 C54 160.2(3) . . . . ?
C56 C55 C60 C61 92.5(4) . . . . ?
C54 C55 C60 C61 -85.9(4) . . . . ?
C56 C55 C60 C62 -31.7(5) . . . . ?
C54 C55 C60 C62 149.9(3) . . . . ?
C51 N5 C66 C71 80.6(4) . . . . ?
C53 N5 C66 C71 -90.6(4) . . . . ?
C51 N5 C66 C67 -101.7(3) . . . . ?
C53 N5 C66 C67 87.1(4) . . . . ?
C71 C66 C67 C68 -5.6(5) . . . . ?
N5 C66 C67 C68 176.8(3) . . . . ?
C71 C66 C67 C72 174.3(3) . . . . ?
N5 C66 C67 C72 -3.2(4) . . . . ?
C66 C67 C68 C69 1.7(5) . . . . ?
C72 C67 C68 C69 -178.2(3) . . . . ?
C67 C68 C69 C70 1.9(6) . . . . ?
C68 C69 C70 C71 -1.9(6) . . . . ?
C67 C66 C71 C70 5.6(5) . . . . ?
N5 C66 C71 C70 -176.8(3) . . . . ?
C67 C66 C71 C75 -173.6(3) . . . . ?
N5 C66 C71 C75 3.9(4) . . . . ?
C69 C70 C71 C66 -1.6(5) . . . . ?
C69 C70 C71 C75 177.6(3) . . . . ?
C77 C75 C71 C66 -121.0(4) . . . . ?
C76 C75 C71 C66 113.2(4) . . . . ?
C77 C75 C71 C70 59.9(4) . . . . ?
C76 C75 C71 C70 -66.0(4) . . . . ?
C68 C67 C72 C74 -91.8(4) . . . . ?
C66 C67 C72 C74 88.2(4) . . . . ?
C68 C67 C72 C73 31.7(4) . . . . ?
C66 C67 C72 C73 -148.3(3) . . . . ?
C92 B2 C78 C83 -98.2(4) . . . . ?
C85 B2 C78 C83 82.5(4) . . . . ?
Au2 B2 C78 C83 -36.5(4) . . . . ?
C92 B2 C78 C79 79.1(4) . . . . ?
C85 B2 C78 C79 -100.2(4) . . . . ?
Au2 B2 C78 C79 140.9(2) . . . . ?
C83 C78 C79 C80 2.2(5) . . . . ?
B2 C78 C79 C80 -175.3(3) . . . . ?
C83 C78 C79 C84 -177.3(3) . . . . ?
B2 C78 C79 C84 5.2(4) . . . . ?
C78 C79 C80 C81 -1.0(5) . . . . ?
C84 C79 C80 C81 178.5(3) . . . . ?
C79 C80 C81 C82 -0.7(6) . . . . ?
C80 C81 C82 C83 1.2(6) . . . . ?
C81 C82 C83 C78 0.1(5) . . . . ?
C79 C78 C83 C82 -1.8(5) . . . . ?
B2 C78 C83 C82 175.6(3) . . . . ?
C92 B2 C85 C86 -12.2(5) . . . . ?
C78 B2 C85 C86 166.9(3) . . . . ?
Au2 B2 C85 C86 -70.6(3) . . . . ?
C92 B2 C85 C90 168.6(3) . . . . ?
C78 B2 C85 C90 -12.2(5) . . . . ?
Au2 B2 C85 C90 110.2(3) . . . . ?
C90 C85 C86 C87 -3.3(5) . . . . ?
B2 C85 C86 C87 177.5(3) . . . . ?
C90 C85 C86 C91 175.9(3) . . . . ?
B2 C85 C86 C91 -3.3(5) . . . . ?
C85 C86 C87 C88 1.6(5) . . . . ?
C91 C86 C87 C88 -177.6(3) . . . . ?
C86 C87 C88 C89 1.4(6) . . . . ?
C87 C88 C89 C90 -2.5(5) . . . . ?
C88 C89 C90 C85 0.7(5) . . . . ?
C86 C85 C90 C89 2.3(5) . . . . ?
B2 C85 C90 C89 -178.5(3) . . . . ?
C85 B2 C92 N6 109.6(5) . . . . ?
C78 B2 C92 N6 -69.6(6) . . . . ?
Au2 B2 C92 N6 -170.6(5) . . . . ?
C85 B2 C92 Au2 -79.8(3) . . . . ?
C78 B2 C92 Au2 100.9(2) . . . . ?
B2 C92 N6 C93 158.3(4) . . . . ?
Au2 C92 N6 C93 -9.5(5) . . . . ?
C92 N6 C93 C94 -92.3(4) . . . . ?
C92 N6 C93 C98 97.5(4) . . . . ?
C98 C93 C94 C95 0.4(5) . . . . ?
N6 C93 C94 C95 -169.7(3) . . . . ?
C98 C93 C94 C99 178.8(3) . . . . ?
N6 C93 C94 C99 8.6(5) . . . . ?
C93 C94 C95 C96 -0.5(5) . . . . ?
C99 C94 C95 C96 -178.9(3) . . . . ?
C94 C95 C96 C97 0.3(6) . . . . ?
C95 C96 C97 C98 0.1(6) . . . . ?
C96 C97 C98 C93 -0.2(5) . . . . ?
C96 C97 C98 C100 176.6(3) . . . . ?
C94 C93 C98 C97 0.0(5) . . . . ?
N6 C93 C98 C97 169.8(3) . . . . ?
C94 C93 C98 C100 -177.0(3) . . . . ?
N6 C93 C98 C100 -7.1(5) . . . . ?

_refine_diff_density_max         1.279
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2020137'
loop_
_audit_author_name
_audit_author_address
'Makoto Yamashita'
;Nagoya University
Japan
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H68 Au B N4'
_chemical_formula_sum            'C59 H68 Au B N4'
_chemical_formula_weight         1040.95

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'

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

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

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

_cell_length_a                   11.5634(3)
_cell_length_b                   12.8016(4)
_cell_length_c                   18.2287(5)
_cell_angle_alpha                86.266(2)
_cell_angle_beta                 72.324(2)
_cell_angle_gamma                83.521(2)
_cell_volume                     2553.22(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    19990
_cell_measurement_theta_min      1.8420
_cell_measurement_theta_max      30.8660

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.008
_exptl_absorpt_coefficient_mu    2.922
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_T_min  0.73277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.579
_oxdiff_exptl_absorpt_empirical_full_max 1.624
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_reflns_number            40361
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.857
_diffrn_reflns_theta_max         30.796
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.809
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.809
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.809
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12948
_reflns_number_gt                11224
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12948
_refine_ls_number_parameters     600
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0580
_refine_ls_wR_factor_gt          0.0561
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.31101(2) 0.35047(2) 0.72283(2) 0.01381(3) Uani 1 1 d . . . . .
C1 C 0.2638(2) 0.20134(18) 0.73979(12) 0.0137(5) Uani 1 1 d . . . . .
N1 N 0.16470(18) 0.16270(15) 0.72976(11) 0.0150(4) Uani 1 1 d . . . . .
C2 C 0.1655(2) 0.05544(19) 0.74705(13) 0.0194(5) Uani 1 1 d . . . . .
H2 H 0.106201 0.011284 0.744519 0.023 Uiso 1 1 calc R U . . .
C3 C 0.2666(2) 0.0262(2) 0.76809(14) 0.0203(5) Uani 1 1 d . . . . .
H3 H 0.292239 -0.042564 0.783653 0.024 Uiso 1 1 calc R U . . .
N2 N 0.32608(18) 0.11548(15) 0.76269(11) 0.0152(4) Uani 1 1 d . . . . .
C4 C 0.0591(2) 0.22292(19) 0.71669(14) 0.0165(5) Uani 1 1 d . . . . .
C5 C -0.0305(2) 0.2654(2) 0.78108(14) 0.0195(5) Uani 1 1 d . . . . .
C6 C -0.1375(2) 0.3153(2) 0.76927(15) 0.0244(6) Uani 1 1 d . . . . .
H6 H -0.200464 0.344554 0.811679 0.029 Uiso 1 1 calc R U . . .
C7 C -0.1532(2) 0.3228(2) 0.69670(16) 0.0243(6) Uani 1 1 d . . . . .
H7 H -0.226043 0.357934 0.689583 0.029 Uiso 1 1 calc R U . . .
C8 C -0.0626(2) 0.2792(2) 0.63421(15) 0.0217(5) Uani 1 1 d . . . . .
H8 H -0.074797 0.284340 0.584808 0.026 Uiso 1 1 calc R U . . .
C9 C 0.0457(2) 0.22796(19) 0.64265(14) 0.0177(5) Uani 1 1 d . . . . .
C10 C -0.0153(2) 0.2561(2) 0.86118(14) 0.0251(6) Uani 1 1 d . . . . .
H10 H 0.070246 0.225842 0.856039 0.030 Uiso 1 1 calc R U . . .
C11 C -0.0341(3) 0.3628(2) 0.89801(16) 0.0349(7) Uani 1 1 d . . . . .
H11 H 0.024704 0.408755 0.865434 0.052 Uiso 1 1 calc R U . . .
H11A H -0.021893 0.353390 0.949018 0.052 Uiso 1 1 calc R U . . .
H11B H -0.117162 0.394835 0.903217 0.052 Uiso 1 1 calc R U . . .
C12 C -0.1012(3) 0.1799(3) 0.91292(17) 0.0402(8) Uani 1 1 d . . . . .
H12 H -0.186008 0.207624 0.919118 0.060 Uiso 1 1 calc R U . . .
H12A H -0.087207 0.172215 0.963480 0.060 Uiso 1 1 calc R U . . .
H12B H -0.085125 0.111116 0.889172 0.060 Uiso 1 1 calc R U . . .
C13 C 0.1454(2) 0.1787(2) 0.57477(14) 0.0204(5) Uani 1 1 d . . . . .
H13 H 0.181719 0.112102 0.594283 0.024 Uiso 1 1 calc R U . . .
C14 C 0.2476(3) 0.2508(2) 0.54256(15) 0.0270(6) Uani 1 1 d . . . . .
H14 H 0.215294 0.315939 0.521293 0.040 Uiso 1 1 calc R U . . .
H14A H 0.313270 0.215109 0.501824 0.040 Uiso 1 1 calc R U . . .
H14B H 0.279593 0.267527 0.583953 0.040 Uiso 1 1 calc R U . . .
C15 C 0.0968(3) 0.1504(2) 0.51005(15) 0.0297(6) Uani 1 1 d . . . . .
H15 H 0.029361 0.106522 0.531293 0.045 Uiso 1 1 calc R U . . .
H15A H 0.162286 0.111505 0.471027 0.045 Uiso 1 1 calc R U . . .
H15B H 0.067723 0.214877 0.486402 0.045 Uiso 1 1 calc R U . . .
C16 C 0.4344(2) 0.11499(19) 0.78582(14) 0.0168(5) Uani 1 1 d . . . . .
C17 C 0.4214(2) 0.11362(19) 0.86501(14) 0.0204(5) Uani 1 1 d . . . . .
C18 C 0.5266(3) 0.1068(2) 0.88713(16) 0.0292(6) Uani 1 1 d . . . . .
H18 H 0.520833 0.105578 0.940282 0.035 Uiso 1 1 calc R U . . .
C19 C 0.6399(3) 0.1016(2) 0.83250(17) 0.0330(7) Uani 1 1 d . . . . .
H19 H 0.711289 0.096693 0.848548 0.040 Uiso 1 1 calc R U . . .
C20 C 0.6508(3) 0.1036(2) 0.75508(17) 0.0289(6) Uani 1 1 d . . . . .
H20 H 0.729548 0.100959 0.718523 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5491(2) 0.10927(19) 0.72959(14) 0.0199(5) Uani 1 1 d . . . . .
C22 C 0.2949(3) 0.1236(2) 0.92457(14) 0.0247(6) Uani 1 1 d . . . . .
H22 H 0.234994 0.104445 0.899284 0.030 Uiso 1 1 calc R U . . .
C23 C 0.2594(3) 0.2372(2) 0.94898(17) 0.0353(7) Uani 1 1 d . . . . .
H23 H 0.314717 0.257058 0.975946 0.053 Uiso 1 1 calc R U . . .
H23A H 0.175503 0.244146 0.983434 0.053 Uiso 1 1 calc R U . . .
H23B H 0.264932 0.283405 0.903276 0.053 Uiso 1 1 calc R U . . .
C24 C 0.2882(3) 0.0486(3) 0.99416(18) 0.0477(9) Uani 1 1 d . . . . .
H24 H 0.315657 -0.023220 0.976591 0.072 Uiso 1 1 calc R U . . .
H24A H 0.203794 0.051432 1.027764 0.072 Uiso 1 1 calc R U . . .
H24B H 0.340683 0.069639 1.022762 0.072 Uiso 1 1 calc R U . . .
C25 C 0.5593(3) 0.1070(2) 0.64470(15) 0.0277(6) Uani 1 1 d . . . . .
H25 H 0.486302 0.150041 0.636448 0.033 Uiso 1 1 calc R U . . .
C26 C 0.6728(4) 0.1537(3) 0.5925(2) 0.0538(10) Uani 1 1 d . . . . .
H26 H 0.676091 0.224118 0.609423 0.081 Uiso 1 1 calc R U . . .
H26A H 0.669510 0.158480 0.539262 0.081 Uiso 1 1 calc R U . . .
H26B H 0.745775 0.108501 0.595211 0.081 Uiso 1 1 calc R U . . .
C27 C 0.5586(5) -0.0044(3) 0.6204(2) 0.0668(13) Uani 1 1 d . . . . .
H27 H 0.630736 -0.047846 0.626394 0.100 Uiso 1 1 calc R U . . .
H27A H 0.559649 -0.002855 0.566387 0.100 Uiso 1 1 calc R U . . .
H27B H 0.484799 -0.034247 0.652823 0.100 Uiso 1 1 calc R U . . .
C28 C 0.3642(2) 0.49951(18) 0.70400(12) 0.0133(5) Uani 1 1 d . . . . .
C29 C 0.4716(2) 0.51462(18) 0.70907(13) 0.0160(5) Uani 1 1 d . . . . .
N3 N 0.57857(19) 0.52036(16) 0.70637(11) 0.0171(4) Uani 1 1 d . . . . .
C30 C 0.6186(2) 0.5458(2) 0.76926(14) 0.0191(5) Uani 1 1 d . . . . .
C31 C 0.5868(2) 0.4895(2) 0.84021(14) 0.0232(6) Uani 1 1 d . . . . .
C32 C 0.6343(3) 0.5173(2) 0.89698(16) 0.0309(7) Uani 1 1 d . . . . .
H32 H 0.613010 0.481428 0.945791 0.037 Uiso 1 1 calc R U . . .
C33 C 0.7119(3) 0.5959(3) 0.88415(17) 0.0348(7) Uani 1 1 d . . . . .
H33 H 0.743747 0.613104 0.923672 0.042 Uiso 1 1 calc R U . . .
C34 C 0.7427(3) 0.6490(2) 0.81390(17) 0.0320(7) Uani 1 1 d . . . . .
H34 H 0.795547 0.703213 0.805449 0.038 Uiso 1 1 calc R U . . .
C35 C 0.6978(2) 0.6249(2) 0.75511(15) 0.0235(6) Uani 1 1 d . . . . .
C36 C 0.5084(3) 0.3996(2) 0.85415(17) 0.0325(7) Uani 1 1 d . . . . .
H36 H 0.508739 0.362901 0.902980 0.049 Uiso 1 1 calc R U . . .
H36A H 0.540770 0.350527 0.811993 0.049 Uiso 1 1 calc R U . . .
H36B H 0.424729 0.426888 0.856533 0.049 Uiso 1 1 calc R U . . .
C37 C 0.7318(3) 0.6830(2) 0.67852(16) 0.0337(7) Uani 1 1 d . . . . .
H37 H 0.794343 0.729537 0.676879 0.051 Uiso 1 1 calc R U . . .
H37A H 0.659491 0.725001 0.671383 0.051 Uiso 1 1 calc R U . . .
H37B H 0.763732 0.632463 0.637306 0.051 Uiso 1 1 calc R U . . .
N4 N 0.28605(18) 0.59042(15) 0.68661(10) 0.0139(4) Uani 1 1 d . . . . .
C38 C 0.2511(2) 0.57595(18) 0.61827(13) 0.0159(5) Uani 1 1 d . . . . .
C39 C 0.1350(2) 0.54645(19) 0.62606(15) 0.0211(5) Uani 1 1 d . . . . .
C40 C 0.1055(3) 0.5312(2) 0.55859(16) 0.0267(6) Uani 1 1 d . . . . .
H40 H 0.027219 0.511287 0.562156 0.032 Uiso 1 1 calc R U . . .
C41 C 0.1888(3) 0.5448(2) 0.48727(16) 0.0309(7) Uani 1 1 d . . . . .
H41 H 0.167873 0.533117 0.442125 0.037 Uiso 1 1 calc R U . . .
C42 C 0.3020(3) 0.5751(2) 0.48084(15) 0.0262(6) Uani 1 1 d . . . . .
H42 H 0.358084 0.584847 0.431191 0.031 Uiso 1 1 calc R U . . .
C43 C 0.3358(2) 0.59180(19) 0.54653(14) 0.0199(5) Uani 1 1 d . . . . .
C44 C 0.0446(3) 0.5309(2) 0.70347(16) 0.0274(6) Uani 1 1 d . . . . .
H44 H 0.083611 0.485173 0.736210 0.041 Uiso 1 1 calc R U . . .
H44A H -0.024536 0.498177 0.697551 0.041 Uiso 1 1 calc R U . . .
H44B H 0.015576 0.599146 0.727364 0.041 Uiso 1 1 calc R U . . .
C45 C 0.4574(2) 0.6298(2) 0.53802(15) 0.0262(6) Uani 1 1 d . . . . .
H45 H 0.445226 0.698569 0.561393 0.039 Uiso 1 1 calc R U . . .
H45A H 0.502668 0.636293 0.483220 0.039 Uiso 1 1 calc R U . . .
H45B H 0.503649 0.579448 0.563892 0.039 Uiso 1 1 calc R U . . .
B1 B 0.2473(3) 0.6801(2) 0.73149(15) 0.0158(5) Uani 1 1 d . . . . .
C46 C 0.1541(2) 0.76951(18) 0.70986(14) 0.0163(5) Uani 1 1 d . . . . .
C47 C 0.0421(2) 0.8055(2) 0.76269(15) 0.0229(5) Uani 1 1 d . . . . .
C48 C -0.0403(3) 0.8780(2) 0.73742(15) 0.0244(6) Uani 1 1 d . . . . .
H48 H -0.116883 0.900513 0.772729 0.029 Uiso 1 1 calc R U . . .
C49 C -0.0115(3) 0.9165(2) 0.66268(16) 0.0261(6) Uani 1 1 d . . . . .
H49 H -0.068927 0.964261 0.646657 0.031 Uiso 1 1 calc R U . . .
C50 C 0.0995(3) 0.8866(2) 0.61084(15) 0.0257(6) Uani 1 1 d . . . . .
H50 H 0.120627 0.915554 0.559740 0.031 Uiso 1 1 calc R U . . .
C51 C 0.1801(3) 0.8135(2) 0.63418(15) 0.0232(6) Uani 1 1 d . . . . .
H51 H 0.256039 0.792009 0.597786 0.028 Uiso 1 1 calc R U . . .
C52 C 0.0062(3) 0.7669(2) 0.84475(15) 0.0298(6) Uani 1 1 d . . . . .
H52 H -0.070834 0.805521 0.873155 0.045 Uiso 1 1 calc R U . . .
H52A H 0.069897 0.778045 0.867857 0.045 Uiso 1 1 calc R U . . .
H52B H -0.004022 0.691626 0.847135 0.045 Uiso 1 1 calc R U . . .
C53 C 0.3053(2) 0.69613(19) 0.79791(14) 0.0191(5) Uani 1 1 d . . . . .
C54 C 0.2788(3) 0.6438(2) 0.87059(15) 0.0270(6) Uani 1 1 d . . . . .
C55 C 0.3347(3) 0.6710(3) 0.92360(16) 0.0385(8) Uani 1 1 d . . . . .
H55 H 0.315861 0.636631 0.973002 0.046 Uiso 1 1 calc R U . . .
C56 C 0.4166(3) 0.7462(3) 0.90659(18) 0.0414(9) Uani 1 1 d . . . . .
H56 H 0.452271 0.763857 0.944137 0.050 Uiso 1 1 calc R U . . .
C57 C 0.4459(3) 0.7950(2) 0.83519(19) 0.0364(7) Uani 1 1 d . . . . .
H57 H 0.504024 0.845219 0.822243 0.044 Uiso 1 1 calc R U . . .
C58 C 0.3902(3) 0.7706(2) 0.78196(15) 0.0241(6) Uani 1 1 d . . . . .
H58 H 0.410379 0.805764 0.732851 0.029 Uiso 1 1 calc R U . . .
C59 C 0.1951(3) 0.5578(2) 0.89128(16) 0.0365(7) Uani 1 1 d . . . . .
H59 H 0.211235 0.514048 0.933918 0.055 Uiso 1 1 calc R U . . .
H59A H 0.209246 0.514316 0.846505 0.055 Uiso 1 1 calc R U . . .
H59B H 0.110227 0.588958 0.906913 0.055 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.023(2) . ?
Au1 C28 2.046(2) . ?
C1 N2 1.358(3) . ?
C1 N1 1.363(3) . ?
N1 C2 1.388(3) . ?
N1 C4 1.443(3) . ?
C2 C3 1.345(4) . ?
C2 H2 0.9500 . ?
C3 N2 1.382(3) . ?
C3 H3 0.9500 . ?
N2 C16 1.438(3) . ?
C4 C9 1.401(3) . ?
C4 C5 1.402(3) . ?
C5 C6 1.396(4) . ?
C5 C10 1.518(4) . ?
C6 C7 1.385(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(4) . ?
C8 H8 0.9500 . ?
C9 C13 1.526(3) . ?
C10 C11 1.526(4) . ?
C10 C12 1.535(4) . ?
C10 H10 1.0000 . ?
C11 H11 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 H12 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C15 1.531(4) . ?
C13 C14 1.532(4) . ?
C13 H13 1.0000 . ?
C14 H14 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.404(3) . ?
C16 C21 1.406(3) . ?
C17 C18 1.386(4) . ?
C17 C22 1.531(4) . ?
C18 C19 1.382(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.518(4) . ?
C22 C23 1.524(4) . ?
C22 C24 1.527(4) . ?
C22 H22 1.0000 . ?
C23 H23 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C27 1.522(4) . ?
C25 C26 1.527(4) . ?
C25 H25 1.0000 . ?
C26 H26 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 C29 1.310(3) . ?
C28 N4 1.470(3) . ?
C29 N3 1.233(3) . ?
N3 C30 1.428(3) . ?
C30 C35 1.400(4) . ?
C30 C31 1.406(3) . ?
C31 C32 1.392(4) . ?
C31 C36 1.506(4) . ?
C32 C33 1.385(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(4) . ?
C34 H34 0.9500 . ?
C35 C37 1.502(4) . ?
C36 H36 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C37 H37 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
N4 B1 1.404(3) . ?
N4 C38 1.450(3) . ?
C38 C43 1.394(3) . ?
C38 C39 1.398(4) . ?
C39 C40 1.403(4) . ?
C39 C44 1.496(4) . ?
C40 C41 1.377(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.376(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.403(4) . ?
C42 H42 0.9500 . ?
C43 C45 1.500(4) . ?
C44 H44 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C45 H45 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
B1 C53 1.586(4) . ?
B1 C46 1.597(4) . ?
C46 C47 1.408(4) . ?
C46 C51 1.413(3) . ?
C47 C48 1.411(4) . ?
C47 C52 1.492(4) . ?
C48 C49 1.373(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.374(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.385(4) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 H52 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C53 C58 1.400(4) . ?
C53 C54 1.408(4) . ?
C54 C55 1.395(4) . ?
C54 C59 1.502(4) . ?
C55 C56 1.381(5) . ?
C55 H55 0.9500 . ?
C56 C57 1.369(5) . ?
C56 H56 0.9500 . ?
C57 C58 1.384(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C28 178.22(10) . . ?
N2 C1 N1 103.8(2) . . ?
N2 C1 Au1 127.47(17) . . ?
N1 C1 Au1 128.73(17) . . ?
C1 N1 C2 111.2(2) . . ?
C1 N1 C4 126.8(2) . . ?
C2 N1 C4 121.1(2) . . ?
C3 C2 N1 106.7(2) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C2 C3 N2 106.7(2) . . ?
C2 C3 H3 126.6 . . ?
N2 C3 H3 126.6 . . ?
C1 N2 C3 111.6(2) . . ?
C1 N2 C16 126.1(2) . . ?
C3 N2 C16 122.1(2) . . ?
C9 C4 C5 123.3(2) . . ?
C9 C4 N1 119.0(2) . . ?
C5 C4 N1 117.4(2) . . ?
C6 C5 C4 117.2(2) . . ?
C6 C5 C10 120.5(2) . . ?
C4 C5 C10 122.3(2) . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 120.2(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 121.3(2) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C4 117.0(2) . . ?
C8 C9 C13 121.9(2) . . ?
C4 C9 C13 121.1(2) . . ?
C5 C10 C11 112.1(2) . . ?
C5 C10 C12 110.7(2) . . ?
C11 C10 C12 110.9(2) . . ?
C5 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C12 C10 H10 107.6 . . ?
C10 C11 H11 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C12 H12 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C13 C15 112.9(2) . . ?
C9 C13 C14 111.1(2) . . ?
C15 C13 C14 109.8(2) . . ?
C9 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C13 C14 H14 109.5 . . ?
C13 C14 H14A 109.5 . . ?
H14 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C15 H15 109.5 . . ?
C13 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C17 C16 C21 122.4(2) . . ?
C17 C16 N2 117.9(2) . . ?
C21 C16 N2 119.5(2) . . ?
C18 C17 C16 117.7(2) . . ?
C18 C17 C22 121.3(2) . . ?
C16 C17 C22 121.0(2) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 117.3(2) . . ?
C20 C21 C25 122.0(2) . . ?
C16 C21 C25 120.7(2) . . ?
C23 C22 C24 111.2(2) . . ?
C23 C22 C17 110.0(2) . . ?
C24 C22 C17 112.1(2) . . ?
C23 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C17 C22 H22 107.8 . . ?
C22 C23 H23 109.5 . . ?
C22 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C24 H24 109.5 . . ?
C22 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C25 C27 111.3(3) . . ?
C21 C25 C26 113.0(3) . . ?
C27 C25 C26 109.0(3) . . ?
C21 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
C25 C26 H26 109.5 . . ?
C25 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C27 H27 109.5 . . ?
C25 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C29 C28 N4 118.7(2) . . ?
C29 C28 Au1 118.46(17) . . ?
N4 C28 Au1 122.80(16) . . ?
N3 C29 C28 172.0(2) . . ?
C29 N3 C30 125.3(2) . . ?
C35 C30 C31 121.6(2) . . ?
C35 C30 N3 116.7(2) . . ?
C31 C30 N3 121.6(2) . . ?
C32 C31 C30 117.4(3) . . ?
C32 C31 C36 120.6(3) . . ?
C30 C31 C36 121.9(2) . . ?
C33 C32 C31 121.7(3) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C34 C33 C32 119.7(3) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C33 C34 C35 121.2(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C30 118.4(3) . . ?
C34 C35 C37 120.9(3) . . ?
C30 C35 C37 120.6(2) . . ?
C31 C36 H36 109.5 . . ?
C31 C36 H36A 109.5 . . ?
H36 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C37 H37 109.5 . . ?
C35 C37 H37A 109.5 . . ?
H37 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
B1 N4 C38 123.6(2) . . ?
B1 N4 C28 124.28(19) . . ?
C38 N4 C28 112.07(18) . . ?
C43 C38 C39 122.3(2) . . ?
C43 C38 N4 118.2(2) . . ?
C39 C38 N4 119.6(2) . . ?
C38 C39 C40 117.8(2) . . ?
C38 C39 C44 121.6(2) . . ?
C40 C39 C44 120.6(2) . . ?
C41 C40 C39 120.7(3) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C42 C41 C40 120.5(2) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C43 121.0(3) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
C38 C43 C42 117.6(2) . . ?
C38 C43 C45 122.3(2) . . ?
C42 C43 C45 120.0(2) . . ?
C39 C44 H44 109.5 . . ?
C39 C44 H44A 109.5 . . ?
H44 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C45 H45 109.5 . . ?
C43 C45 H45A 109.5 . . ?
H45 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N4 B1 C53 119.8(2) . . ?
N4 B1 C46 119.2(2) . . ?
C53 B1 C46 120.8(2) . . ?
C47 C46 C51 116.9(2) . . ?
C47 C46 B1 122.9(2) . . ?
C51 C46 B1 120.1(2) . . ?
C46 C47 C48 119.5(2) . . ?
C46 C47 C52 121.7(2) . . ?
C48 C47 C52 118.7(2) . . ?
C49 C48 C47 121.1(3) . . ?
C49 C48 H48 119.4 . . ?
C47 C48 H48 119.4 . . ?
C48 C49 C50 120.6(3) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C49 C50 C51 119.0(3) . . ?
C49 C50 H50 120.5 . . ?
C51 C50 H50 120.5 . . ?
C50 C51 C46 122.7(3) . . ?
C50 C51 H51 118.6 . . ?
C46 C51 H51 118.6 . . ?
C47 C52 H52 109.5 . . ?
C47 C52 H52A 109.5 . . ?
H52 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C58 C53 C54 117.7(2) . . ?
C58 C53 B1 115.9(2) . . ?
C54 C53 B1 126.4(2) . . ?
C55 C54 C53 118.8(3) . . ?
C55 C54 C59 119.6(3) . . ?
C53 C54 C59 121.6(3) . . ?
C56 C55 C54 122.1(3) . . ?
C56 C55 H55 118.9 . . ?
C54 C55 H55 118.9 . . ?
C57 C56 C55 119.4(3) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C56 C57 C58 119.5(3) . . ?
C56 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C57 C58 C53 122.4(3) . . ?
C57 C58 H58 118.8 . . ?
C53 C58 H58 118.8 . . ?
C54 C59 H59 109.5 . . ?
C54 C59 H59A 109.5 . . ?
H59 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 N1 C2 0.7(2) . . . . ?
Au1 C1 N1 C2 179.55(16) . . . . ?
N2 C1 N1 C4 170.0(2) . . . . ?
Au1 C1 N1 C4 -11.1(3) . . . . ?
C1 N1 C2 C3 -0.1(3) . . . . ?
C4 N1 C2 C3 -170.2(2) . . . . ?
N1 C2 C3 N2 -0.5(3) . . . . ?
N1 C1 N2 C3 -1.0(2) . . . . ?
Au1 C1 N2 C3 -179.88(16) . . . . ?
N1 C1 N2 C16 -175.6(2) . . . . ?
Au1 C1 N2 C16 5.5(3) . . . . ?
C2 C3 N2 C1 1.0(3) . . . . ?
C2 C3 N2 C16 175.8(2) . . . . ?
C1 N1 C4 C9 105.5(3) . . . . ?
C2 N1 C4 C9 -86.1(3) . . . . ?
C1 N1 C4 C5 -80.2(3) . . . . ?
C2 N1 C4 C5 88.2(3) . . . . ?
C9 C4 C5 C6 -0.3(4) . . . . ?
N1 C4 C5 C6 -174.3(2) . . . . ?
C9 C4 C5 C10 178.1(2) . . . . ?
N1 C4 C5 C10 4.2(4) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C10 C5 C6 C7 -179.0(3) . . . . ?
C5 C6 C7 C8 0.9(4) . . . . ?
C6 C7 C8 C9 -0.5(4) . . . . ?
C7 C8 C9 C4 -0.2(4) . . . . ?
C7 C8 C9 C13 179.4(2) . . . . ?
C5 C4 C9 C8 0.6(4) . . . . ?
N1 C4 C9 C8 174.5(2) . . . . ?
C5 C4 C9 C13 -179.0(2) . . . . ?
N1 C4 C9 C13 -5.1(3) . . . . ?
C6 C5 C10 C11 -55.3(3) . . . . ?
C4 C5 C10 C11 126.3(3) . . . . ?
C6 C5 C10 C12 69.2(3) . . . . ?
C4 C5 C10 C12 -109.2(3) . . . . ?
C8 C9 C13 C15 -24.1(3) . . . . ?
C4 C9 C13 C15 155.5(2) . . . . ?
C8 C9 C13 C14 99.8(3) . . . . ?
C4 C9 C13 C14 -80.6(3) . . . . ?
C1 N2 C16 C17 98.3(3) . . . . ?
C3 N2 C16 C17 -75.8(3) . . . . ?
C1 N2 C16 C21 -85.6(3) . . . . ?
C3 N2 C16 C21 100.3(3) . . . . ?
C21 C16 C17 C18 0.3(4) . . . . ?
N2 C16 C17 C18 176.2(2) . . . . ?
C21 C16 C17 C22 178.0(2) . . . . ?
N2 C16 C17 C22 -6.0(4) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C22 C17 C18 C19 -177.7(3) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C18 C19 C20 C21 -0.9(5) . . . . ?
C19 C20 C21 C16 1.2(4) . . . . ?
C19 C20 C21 C25 -177.4(3) . . . . ?
C17 C16 C21 C20 -0.9(4) . . . . ?
N2 C16 C21 C20 -176.8(2) . . . . ?
C17 C16 C21 C25 177.8(2) . . . . ?
N2 C16 C21 C25 1.9(4) . . . . ?
C18 C17 C22 C23 80.5(3) . . . . ?
C16 C17 C22 C23 -97.1(3) . . . . ?
C18 C17 C22 C24 -43.8(4) . . . . ?
C16 C17 C22 C24 138.5(3) . . . . ?
C20 C21 C25 C27 93.3(4) . . . . ?
C16 C21 C25 C27 -85.3(4) . . . . ?
C20 C21 C25 C26 -29.7(4) . . . . ?
C16 C21 C25 C26 151.7(3) . . . . ?
C29 N3 C30 C35 -129.8(3) . . . . ?
C29 N3 C30 C31 54.4(4) . . . . ?
C35 C30 C31 C32 1.8(4) . . . . ?
N3 C30 C31 C32 177.4(2) . . . . ?
C35 C30 C31 C36 -175.8(2) . . . . ?
N3 C30 C31 C36 -0.3(4) . . . . ?
C30 C31 C32 C33 -1.2(4) . . . . ?
C36 C31 C32 C33 176.5(3) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C32 C33 C34 C35 -0.4(4) . . . . ?
C33 C34 C35 C30 1.0(4) . . . . ?
C33 C34 C35 C37 -179.9(3) . . . . ?
C31 C30 C35 C34 -1.7(4) . . . . ?
N3 C30 C35 C34 -177.5(2) . . . . ?
C31 C30 C35 C37 179.2(3) . . . . ?
N3 C30 C35 C37 3.4(4) . . . . ?
C29 C28 N4 B1 -58.1(3) . . . . ?
Au1 C28 N4 B1 120.6(2) . . . . ?
C29 C28 N4 C38 123.1(2) . . . . ?
Au1 C28 N4 C38 -58.1(2) . . . . ?
B1 N4 C38 C43 102.6(3) . . . . ?
C28 N4 C38 C43 -78.7(3) . . . . ?
B1 N4 C38 C39 -77.7(3) . . . . ?
C28 N4 C38 C39 101.1(2) . . . . ?
C43 C38 C39 C40 1.0(4) . . . . ?
N4 C38 C39 C40 -178.8(2) . . . . ?
C43 C38 C39 C44 -179.3(2) . . . . ?
N4 C38 C39 C44 1.0(4) . . . . ?
C38 C39 C40 C41 0.1(4) . . . . ?
C44 C39 C40 C41 -179.6(3) . . . . ?
C39 C40 C41 C42 -1.0(4) . . . . ?
C40 C41 C42 C43 0.7(4) . . . . ?
C39 C38 C43 C42 -1.2(4) . . . . ?
N4 C38 C43 C42 178.5(2) . . . . ?
C39 C38 C43 C45 176.2(2) . . . . ?
N4 C38 C43 C45 -4.1(4) . . . . ?
C41 C42 C43 C38 0.4(4) . . . . ?
C41 C42 C43 C45 -177.1(2) . . . . ?
C38 N4 B1 C53 -171.2(2) . . . . ?
C28 N4 B1 C53 10.2(3) . . . . ?
C38 N4 B1 C46 3.3(3) . . . . ?
C28 N4 B1 C46 -175.3(2) . . . . ?
N4 B1 C46 C47 124.7(3) . . . . ?
C53 B1 C46 C47 -60.8(3) . . . . ?
N4 B1 C46 C51 -52.8(3) . . . . ?
C53 B1 C46 C51 121.6(3) . . . . ?
C51 C46 C47 C48 3.3(4) . . . . ?
B1 C46 C47 C48 -174.4(2) . . . . ?
C51 C46 C47 C52 -178.3(2) . . . . ?
B1 C46 C47 C52 4.0(4) . . . . ?
C46 C47 C48 C49 -2.0(4) . . . . ?
C52 C47 C48 C49 179.6(2) . . . . ?
C47 C48 C49 C50 -1.1(4) . . . . ?
C48 C49 C50 C51 2.7(4) . . . . ?
C49 C50 C51 C46 -1.3(4) . . . . ?
C47 C46 C51 C50 -1.7(4) . . . . ?
B1 C46 C51 C50 176.0(2) . . . . ?
N4 B1 C53 C58 104.4(3) . . . . ?
C46 B1 C53 C58 -70.0(3) . . . . ?
N4 B1 C53 C54 -76.2(3) . . . . ?
C46 B1 C53 C54 109.4(3) . . . . ?
C58 C53 C54 C55 2.2(4) . . . . ?
B1 C53 C54 C55 -177.2(2) . . . . ?
C58 C53 C54 C59 -176.1(2) . . . . ?
B1 C53 C54 C59 4.5(4) . . . . ?
C53 C54 C55 C56 -1.1(4) . . . . ?
C59 C54 C55 C56 177.2(3) . . . . ?
C54 C55 C56 C57 -1.0(5) . . . . ?
C55 C56 C57 C58 2.0(4) . . . . ?
C56 C57 C58 C53 -0.9(4) . . . . ?
C54 C53 C58 C57 -1.2(4) . . . . ?
B1 C53 C58 C57 178.3(2) . . . . ?

_refine_diff_density_max         0.926
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2020141'
loop_
_audit_author_name
_audit_author_address
'Makoto Yamashita'
;Nagoya University
Japan
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H08 Au2 B2 Cl2 F2 N4 O2, C6 H14'
_chemical_formula_sum            'C102 H122 Au2 B2 Cl2 F2 N4 O2'
_chemical_formula_weight         1960.48

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.7485(2)
_cell_length_b                   22.6769(4)
_cell_length_c                   19.5737(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.3866(19)
_cell_angle_gamma                90
_cell_volume                     4621.33(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    23036
_cell_measurement_theta_min      2.0110
_cell_measurement_theta_max      31.7230

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             1996
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    3.283
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_T_min  0.33578
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.593
_oxdiff_exptl_absorpt_empirical_full_max 1.848
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_reflns_number            43766
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.093
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10604
_reflns_number_gt                9235
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    'SHELXT 2018/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0241P)²+2.7396P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10604
_refine_ls_number_parameters     560
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0577
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.20150(2) 0.35446(2) 0.48962(2) 0.01556(4) Uani 1 1 d . . . . .
C1 C 0.1463(2) 0.43223(10) 0.43977(13) 0.0170(5) Uani 1 1 d . . . . .
O1 O 0.11481(16) 0.44169(7) 0.37379(9) 0.0189(4) Uani 1 1 d . . . . .
B1 B 0.1112(3) 0.40118(12) 0.30939(16) 0.0193(6) Uani 1 1 d . . . . .
Cl1 Cl 0.06878(6) 0.32298(3) 0.33061(4) 0.02571(14) Uani 1 1 d . . . . .
C2 C 0.1489(2) 0.48693(10) 0.48193(14) 0.0176(5) Uani 1 1 d . . . . .
C3 C 0.1223(2) 0.54235(11) 0.44919(15) 0.0211(5) Uani 1 1 d . . . . .
H1 H 0.098434 0.544808 0.399172 0.025 Uiso 1 1 calc R U . . .
C4 C 0.1304(2) 0.59329(11) 0.48897(15) 0.0242(6) Uani 1 1 d . . . . .
H2 H 0.112503 0.630728 0.466931 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1650(2) 0.58829(11) 0.56146(15) 0.0230(6) Uani 1 1 d . . . . .
C6 C 0.1890(2) 0.53511(11) 0.59630(15) 0.0229(5) Uani 1 1 d . . . . .
H3 H 0.209786 0.533134 0.646343 0.028 Uiso 1 1 calc R U . . .
C7 C 0.1817(2) 0.48445(11) 0.55550(14) 0.0197(5) Uani 1 1 d . . . . .
H4 H 0.199449 0.447279 0.578211 0.024 Uiso 1 1 calc R U . . .
F1 F 0.17779(16) 0.63818(7) 0.60038(10) 0.0336(4) Uani 1 1 d . . . . .
C8 C -0.0040(2) 0.43057(11) 0.24896(14) 0.0206(5) Uani 1 1 d . . . . .
C9 C 0.0121(3) 0.48482(12) 0.21575(15) 0.0265(6) Uani 1 1 d . . . . .
C10 C -0.0910(3) 0.50843(13) 0.16492(16) 0.0328(7) Uani 1 1 d . . . . .
H5 H -0.079000 0.544222 0.142160 0.039 Uiso 1 1 calc R U . . .
C11 C -0.2103(3) 0.48120(14) 0.14672(16) 0.0353(7) Uani 1 1 d . . . . .
H6 H -0.278511 0.497848 0.111599 0.042 Uiso 1 1 calc R U . . .
C12 C -0.2284(3) 0.42970(13) 0.18025(16) 0.0314(7) Uani 1 1 d . . . . .
H7 H -0.310168 0.411111 0.169311 0.038 Uiso 1 1 calc R U . . .
C13 C -0.1266(2) 0.40497(12) 0.23020(15) 0.0245(6) Uani 1 1 d . . . . .
H8 H -0.140689 0.369270 0.252537 0.029 Uiso 1 1 calc R U . . .
C14 C 0.1373(3) 0.51818(12) 0.23351(18) 0.0351(7) Uani 1 1 d . . . . .
H9 H 0.201440 0.496526 0.215572 0.053 Uiso 1 1 calc R U . . .
H10 H 0.167356 0.522372 0.284809 0.053 Uiso 1 1 calc R U . . .
H11 H 0.124449 0.557337 0.211702 0.053 Uiso 1 1 calc R U . . .
C15 C 0.2555(2) 0.39885(10) 0.29756(15) 0.0215(5) Uani 1 1 d . . . . .
C16 C 0.2835(3) 0.37250(12) 0.23796(16) 0.0273(6) Uani 1 1 d . . . . .
C17 C 0.4104(3) 0.37005(13) 0.23194(19) 0.0352(7) Uani 1 1 d . . . . .
H12 H 0.427874 0.352509 0.191239 0.042 Uiso 1 1 calc R U . . .
C18 C 0.5112(3) 0.39256(13) 0.28378(18) 0.0339(7) Uani 1 1 d . . . . .
H13 H 0.596804 0.390296 0.278886 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4856(3) 0.41817(12) 0.34233(17) 0.0309(7) Uani 1 1 d . . . . .
H14 H 0.553815 0.433686 0.378412 0.037 Uiso 1 1 calc R U . . .
C20 C 0.3600(3) 0.42143(11) 0.34886(16) 0.0256(6) Uani 1 1 d . . . . .
H15 H 0.344262 0.439636 0.389604 0.031 Uiso 1 1 calc R U . . .
C21 C 0.1799(3) 0.34556(15) 0.18009(19) 0.0401(8) Uani 1 1 d . . . . .
H16 H 0.216420 0.333844 0.140947 0.060 Uiso 1 1 calc R U . . .
H17 H 0.111455 0.374505 0.163344 0.060 Uiso 1 1 calc R U . . .
H18 H 0.144586 0.310804 0.198318 0.060 Uiso 1 1 calc R U . . .
C22 C 0.2748(2) 0.28368(10) 0.55033(13) 0.0162(5) Uani 1 1 d . . . . .
N1 N 0.33925(18) 0.28759(8) 0.61908(11) 0.0168(4) Uani 1 1 d . . . . .
C23 C 0.3846(2) 0.23314(11) 0.64639(14) 0.0214(5) Uani 1 1 d . . . . .
H19 H 0.431568 0.224810 0.693286 0.026 Uiso 1 1 calc R U . . .
C24 C 0.3486(2) 0.19429(11) 0.59282(14) 0.0220(5) Uani 1 1 d . . . . .
H20 H 0.365858 0.153157 0.594627 0.026 Uiso 1 1 calc R U . . .
N2 N 0.28136(19) 0.22605(9) 0.53447(12) 0.0177(4) Uani 1 1 d . . . . .
C25 C 0.3563(2) 0.34204(10) 0.65864(13) 0.0190(5) Uani 1 1 d . . . . .
C26 C 0.4517(2) 0.38140(11) 0.64913(14) 0.0203(5) Uani 1 1 d . . . . .
C27 C 0.4664(3) 0.43336(11) 0.68847(15) 0.0258(6) Uani 1 1 d . . . . .
H21 H 0.530923 0.460805 0.684328 0.031 Uiso 1 1 calc R U . . .
C28 C 0.3889(3) 0.44557(12) 0.73326(15) 0.0295(6) Uani 1 1 d . . . . .
H22 H 0.400586 0.481330 0.759359 0.035 Uiso 1 1 calc R U . . .
C29 C 0.2943(3) 0.40635(12) 0.74070(15) 0.0273(6) Uani 1 1 d . . . . .
H23 H 0.241634 0.415581 0.771661 0.033 Uiso 1 1 calc R U . . .
C30 C 0.2756(2) 0.35326(11) 0.70305(14) 0.0217(5) Uani 1 1 d . . . . .
C31 C 0.5367(3) 0.36818(12) 0.59964(16) 0.0259(6) Uani 1 1 d . . . . .
H24 H 0.495330 0.335591 0.567543 0.031 Uiso 1 1 calc R U . . .
C32 C 0.6691(3) 0.34644(14) 0.64084(19) 0.0378(7) Uani 1 1 d . . . . .
H25 H 0.710883 0.377056 0.674009 0.057 Uiso 1 1 calc R U . . .
H26 H 0.722013 0.337731 0.607897 0.057 Uiso 1 1 calc R U . . .
H27 H 0.659092 0.310612 0.666968 0.057 Uiso 1 1 calc R U . . .
C33 C 0.5488(3) 0.42133(15) 0.55372(19) 0.0395(8) Uani 1 1 d . . . . .
H28 H 0.462945 0.435910 0.530317 0.059 Uiso 1 1 calc R U . . .
H29 H 0.593826 0.409566 0.518065 0.059 Uiso 1 1 calc R U . . .
H30 H 0.597325 0.452596 0.583318 0.059 Uiso 1 1 calc R U . . .
C34 C 0.1727(3) 0.30976(13) 0.71130(16) 0.0288(6) Uani 1 1 d . . . . .
H31 H 0.161946 0.280148 0.672418 0.035 Uiso 1 1 calc R U . . .
C35 C 0.0425(3) 0.33973(16) 0.7048(2) 0.0453(9) Uani 1 1 d . . . . .
H32 H 0.048028 0.366272 0.744956 0.068 Uiso 1 1 calc R U . . .
H33 H -0.023187 0.309666 0.704434 0.068 Uiso 1 1 calc R U . . .
H34 H 0.019304 0.362414 0.660842 0.068 Uiso 1 1 calc R U . . .
C36 C 0.2153(3) 0.27647(15) 0.78163(19) 0.0412(8) Uani 1 1 d . . . . .
H35 H 0.299108 0.258081 0.784970 0.062 Uiso 1 1 calc R U . . .
H36 H 0.152005 0.245928 0.783978 0.062 Uiso 1 1 calc R U . . .
H37 H 0.221978 0.304187 0.820795 0.062 Uiso 1 1 calc R U . . .
C37 C 0.2309(2) 0.20128(10) 0.46525(14) 0.0202(5) Uani 1 1 d . . . . .
C38 C 0.1044(3) 0.18030(11) 0.44865(16) 0.0267(6) Uani 1 1 d . . . . .
C39 C 0.0573(3) 0.15893(13) 0.38042(18) 0.0382(8) Uani 1 1 d . . . . .
H38 H -0.028238 0.144512 0.366404 0.046 Uiso 1 1 calc R U . . .
C40 C 0.1327(4) 0.15835(14) 0.33292(18) 0.0433(8) Uani 1 1 d . . . . .
H39 H 0.097944 0.143881 0.286550 0.052 Uiso 1 1 calc R U . . .
C41 C 0.2580(3) 0.17846(13) 0.35155(17) 0.0364(7) Uani 1 1 d . . . . .
H40 H 0.308730 0.177275 0.318140 0.044 Uiso 1 1 calc R U . . .
C42 C 0.3105(3) 0.20050(11) 0.41919(15) 0.0258(6) Uani 1 1 d . . . . .
C43 C 0.0218(3) 0.18240(13) 0.50060(18) 0.0353(7) Uani 1 1 d . . . . .
H41 H 0.080632 0.186549 0.548721 0.042 Uiso 1 1 calc R U . . .
C44 C -0.0667(3) 0.23663(15) 0.4879(2) 0.0454(9) Uani 1 1 d . . . . .
H42 H -0.014543 0.272514 0.491880 0.068 Uiso 1 1 calc R U . . .
H43 H -0.117324 0.237552 0.523190 0.068 Uiso 1 1 calc R U . . .
H44 H -0.124504 0.234406 0.440622 0.068 Uiso 1 1 calc R U . . .
C45 C -0.0576(4) 0.12618(16) 0.5008(3) 0.0609(12) Uani 1 1 d . . . . .
H45 H -0.120190 0.122074 0.455148 0.091 Uiso 1 1 calc R U . . .
H46 H -0.102843 0.128701 0.538388 0.091 Uiso 1 1 calc R U . . .
H47 H -0.000362 0.091864 0.508876 0.091 Uiso 1 1 calc R U . . .
C46 C 0.4480(3) 0.22292(12) 0.44009(18) 0.0321(7) Uani 1 1 d . . . . .
H48 H 0.464932 0.236837 0.490036 0.039 Uiso 1 1 calc R U . . .
C47 C 0.5448(3) 0.17449(16) 0.4378(3) 0.0662(14) Uani 1 1 d . . . . .
H49 H 0.528992 0.158846 0.389690 0.099 Uiso 1 1 calc R U . . .
H50 H 0.535863 0.142724 0.470141 0.099 Uiso 1 1 calc R U . . .
H51 H 0.631954 0.190713 0.451927 0.099 Uiso 1 1 calc R U . . .
C48 C 0.4681(4) 0.27452(17) 0.3961(3) 0.0760(16) Uani 1 1 d . . . . .
H52 H 0.448067 0.262922 0.346372 0.114 Uiso 1 1 calc R U . . .
H53 H 0.557809 0.287419 0.411062 0.114 Uiso 1 1 calc R U . . .
H54 H 0.411607 0.306958 0.402272 0.114 Uiso 1 1 calc R U . . .
C49 C 0.2064(8) 0.0170(5) 0.4373(8) 0.090(3) Uani 0.5 1 d D U P A 1
H55 H 0.131794 -0.008408 0.419139 0.134 Uiso 0.5 1 calc R U P A 1
H56 H 0.193586 0.039619 0.477654 0.134 Uiso 0.5 1 calc R U P A 1
H57 H 0.216689 0.044171 0.400147 0.134 Uiso 0.5 1 calc R U P A 1
C50 C 0.3273(8) -0.0211(3) 0.4607(5) 0.074(2) Uani 0.5 1 d D U P A 1
H58 H 0.340009 -0.044411 0.420171 0.089 Uiso 0.5 1 calc R U P A 1
H59 H 0.316858 -0.048972 0.497839 0.089 Uiso 0.5 1 calc R U P A 1
C51 C 0.4448(7) 0.0182(4) 0.4892(5) 0.067(2) Uani 0.5 1 d D U P A 1
H60 H 0.456064 0.045906 0.452107 0.081 Uiso 0.5 1 calc R U P A 1
H61 H 0.432512 0.041580 0.529789 0.081 Uiso 0.5 1 calc R U P A 1
C52 C 0.2026(8) 0.0002(5) 0.4220(8) 0.084(3) Uani 0.5 1 d D U P B 2
H62 H 0.133981 0.029179 0.405949 0.125 Uiso 0.5 1 calc R U P B 2
H63 H 0.214090 -0.022791 0.381611 0.125 Uiso 0.5 1 calc R U P B 2
H64 H 0.179473 -0.026345 0.456440 0.125 Uiso 0.5 1 calc R U P B 2
C53 C 0.3282(8) 0.0322(3) 0.4565(5) 0.078(2) Uani 0.5 1 d D U P B 2
H65 H 0.350930 0.059412 0.421997 0.093 Uiso 0.5 1 calc R U P B 2
H66 H 0.316262 0.055853 0.496935 0.093 Uiso 0.5 1 calc R U P B 2
C54 C 0.4372(8) -0.0120(4) 0.4822(5) 0.073(2) Uani 0.5 1 d D U P B 2
H67 H 0.410625 -0.039876 0.514848 0.088 Uiso 0.5 1 calc R U P B 2
H68 H 0.447360 -0.035100 0.440972 0.088 Uiso 0.5 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.032(2) . ?
Au1 C22 2.035(2) . ?
C1 O1 1.269(3) . ?
C1 C2 1.486(3) . ?
O1 B1 1.552(3) . ?
B1 C15 1.624(4) . ?
B1 C8 1.628(4) . ?
B1 Cl1 1.903(3) . ?
C2 C7 1.396(4) . ?
C2 C3 1.407(3) . ?
C3 C4 1.384(4) . ?
C4 C5 1.379(4) . ?
C5 F1 1.352(3) . ?
C5 C6 1.378(4) . ?
C6 C7 1.390(4) . ?
C8 C13 1.403(4) . ?
C8 C9 1.422(4) . ?
C9 C10 1.399(4) . ?
C9 C14 1.507(4) . ?
C10 C11 1.387(5) . ?
C11 C12 1.377(5) . ?
C12 C13 1.392(4) . ?
C15 C20 1.405(4) . ?
C15 C16 1.409(4) . ?
C16 C17 1.399(4) . ?
C16 C21 1.506(4) . ?
C17 C18 1.385(4) . ?
C18 C19 1.372(5) . ?
C19 C20 1.389(4) . ?
C22 N2 1.349(3) . ?
C22 N1 1.355(3) . ?
N1 C23 1.385(3) . ?
N1 C25 1.445(3) . ?
C23 C24 1.351(4) . ?
C24 N2 1.391(3) . ?
N2 C37 1.442(3) . ?
C25 C30 1.395(4) . ?
C25 C26 1.406(4) . ?
C26 C27 1.395(4) . ?
C26 C31 1.517(4) . ?
C27 C28 1.379(4) . ?
C28 C29 1.386(4) . ?
C29 C30 1.400(4) . ?
C30 C34 1.521(4) . ?
C31 C33 1.528(4) . ?
C31 C32 1.532(4) . ?
C34 C35 1.532(4) . ?
C34 C36 1.537(4) . ?
C37 C42 1.388(4) . ?
C37 C38 1.401(4) . ?
C38 C39 1.392(4) . ?
C38 C43 1.507(5) . ?
C39 C40 1.376(5) . ?
C40 C41 1.383(5) . ?
C41 C42 1.396(4) . ?
C42 C46 1.520(4) . ?
C43 C45 1.534(4) . ?
C43 C44 1.536(4) . ?
C46 C48 1.500(5) . ?
C46 C47 1.521(5) . ?
C49 C50 1.533(5) . ?
C50 C51 1.534(5) . ?
C51 C51 1.421(17) 3_656 ?
C52 C53 1.534(5) . ?
C53 C54 1.529(5) . ?
C54 C54 1.463(18) 3_656 ?

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 C22 171.66(9) . . ?
O1 C1 C2 112.8(2) . . ?
O1 C1 Au1 127.43(18) . . ?
C2 C1 Au1 119.66(18) . . ?
C1 O1 B1 132.26(19) . . ?
O1 B1 C15 107.6(2) . . ?
O1 B1 C8 102.05(19) . . ?
C15 B1 C8 119.4(2) . . ?
O1 B1 Cl1 109.47(18) . . ?
C15 B1 Cl1 106.86(17) . . ?
C8 B1 Cl1 111.09(17) . . ?
C7 C2 C3 118.5(2) . . ?
C7 C2 C1 120.3(2) . . ?
C3 C2 C1 121.2(2) . . ?
C4 C3 C2 120.8(3) . . ?
C5 C4 C3 118.3(2) . . ?
F1 C5 C6 118.3(3) . . ?
F1 C5 C4 118.3(2) . . ?
C6 C5 C4 123.4(2) . . ?
C5 C6 C7 117.5(3) . . ?
C6 C7 C2 121.5(2) . . ?
C13 C8 C9 116.8(2) . . ?
C13 C8 B1 121.1(2) . . ?
C9 C8 B1 122.0(2) . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 C14 118.4(3) . . ?
C8 C9 C14 122.1(2) . . ?
C11 C10 C9 122.0(3) . . ?
C12 C11 C10 119.1(3) . . ?
C11 C12 C13 119.8(3) . . ?
C12 C13 C8 122.7(3) . . ?
C20 C15 C16 116.7(2) . . ?
C20 C15 B1 120.6(2) . . ?
C16 C15 B1 122.7(2) . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 C21 118.3(3) . . ?
C15 C16 C21 121.6(3) . . ?
C18 C17 C16 121.7(3) . . ?
C19 C18 C17 119.0(3) . . ?
C18 C19 C20 120.0(3) . . ?
C19 C20 C15 122.6(3) . . ?
N2 C22 N1 104.40(19) . . ?
N2 C22 Au1 131.63(18) . . ?
N1 C22 Au1 123.81(17) . . ?
C22 N1 C23 111.7(2) . . ?
C22 N1 C25 123.62(19) . . ?
C23 N1 C25 124.7(2) . . ?
C24 C23 N1 106.0(2) . . ?
C23 C24 N2 106.9(2) . . ?
C22 N2 C24 111.0(2) . . ?
C22 N2 C37 124.4(2) . . ?
C24 N2 C37 124.5(2) . . ?
C30 C25 C26 123.6(2) . . ?
C30 C25 N1 118.3(2) . . ?
C26 C25 N1 118.1(2) . . ?
C27 C26 C25 116.7(3) . . ?
C27 C26 C31 121.0(2) . . ?
C25 C26 C31 122.2(2) . . ?
C28 C27 C26 121.1(3) . . ?
C27 C28 C29 120.9(2) . . ?
C28 C29 C30 120.7(3) . . ?
C25 C30 C29 117.1(2) . . ?
C25 C30 C34 121.9(2) . . ?
C29 C30 C34 121.0(3) . . ?
C26 C31 C33 111.9(2) . . ?
C26 C31 C32 110.8(2) . . ?
C33 C31 C32 111.1(2) . . ?
C30 C34 C35 112.2(2) . . ?
C30 C34 C36 110.5(2) . . ?
C35 C34 C36 110.8(3) . . ?
C42 C37 C38 124.4(2) . . ?
C42 C37 N2 117.8(2) . . ?
C38 C37 N2 117.8(2) . . ?
C39 C38 C37 116.2(3) . . ?
C39 C38 C43 121.6(3) . . ?
C37 C38 C43 122.2(3) . . ?
C40 C39 C38 121.1(3) . . ?
C39 C40 C41 121.1(3) . . ?
C40 C41 C42 120.4(3) . . ?
C37 C42 C41 116.8(3) . . ?
C37 C42 C46 122.4(3) . . ?
C41 C42 C46 120.8(3) . . ?
C38 C43 C45 113.3(3) . . ?
C38 C43 C44 111.2(3) . . ?
C45 C43 C44 110.1(3) . . ?
C48 C46 C42 112.1(3) . . ?
C48 C46 C47 110.4(3) . . ?
C42 C46 C47 112.2(3) . . ?
C49 C50 C51 109.9(4) . . ?
C51 C51 C50 108.7(9) 3_656 . ?
C54 C53 C52 110.7(4) . . ?
C54 C54 C53 117.0(10) 3_656 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C1 O1 B1 173.2(2) . . . . ?
Au1 C1 O1 B1 -2.6(4) . . . . ?
C1 O1 B1 C15 -82.9(3) . . . . ?
C1 O1 B1 C8 150.6(2) . . . . ?
C1 O1 B1 Cl1 32.9(3) . . . . ?
O1 C1 C2 C7 -180.0(2) . . . . ?
Au1 C1 C2 C7 -3.9(3) . . . . ?
O1 C1 C2 C3 -1.8(3) . . . . ?
Au1 C1 C2 C3 174.35(18) . . . . ?
C7 C2 C3 C4 1.0(4) . . . . ?
C1 C2 C3 C4 -177.2(2) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 F1 177.5(2) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
F1 C5 C6 C7 -176.9(2) . . . . ?
C4 C5 C6 C7 2.2(4) . . . . ?
C5 C6 C7 C2 -1.2(4) . . . . ?
C3 C2 C7 C6 -0.4(4) . . . . ?
C1 C2 C7 C6 177.9(2) . . . . ?
O1 B1 C8 C13 -102.5(3) . . . . ?
C15 B1 C8 C13 139.1(2) . . . . ?
Cl1 B1 C8 C13 14.1(3) . . . . ?
O1 B1 C8 C9 73.7(3) . . . . ?
C15 B1 C8 C9 -44.7(4) . . . . ?
Cl1 B1 C8 C9 -169.7(2) . . . . ?
C13 C8 C9 C10 -2.6(4) . . . . ?
B1 C8 C9 C10 -179.0(3) . . . . ?
C13 C8 C9 C14 177.3(3) . . . . ?
B1 C8 C9 C14 1.0(4) . . . . ?
C8 C9 C10 C11 1.5(4) . . . . ?
C14 C9 C10 C11 -178.5(3) . . . . ?
C9 C10 C11 C12 0.8(5) . . . . ?
C10 C11 C12 C13 -1.8(4) . . . . ?
C11 C12 C13 C8 0.5(4) . . . . ?
C9 C8 C13 C12 1.7(4) . . . . ?
B1 C8 C13 C12 178.1(3) . . . . ?
O1 B1 C15 C20 11.4(3) . . . . ?
C8 B1 C15 C20 126.9(3) . . . . ?
Cl1 B1 C15 C20 -106.1(2) . . . . ?
O1 B1 C15 C16 -171.3(2) . . . . ?
C8 B1 C15 C16 -55.8(3) . . . . ?
Cl1 B1 C15 C16 71.2(3) . . . . ?
C20 C15 C16 C17 -0.3(4) . . . . ?
B1 C15 C16 C17 -177.8(3) . . . . ?
C20 C15 C16 C21 178.7(3) . . . . ?
B1 C15 C16 C21 1.2(4) . . . . ?
C15 C16 C17 C18 0.6(4) . . . . ?
C21 C16 C17 C18 -178.4(3) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C17 C18 C19 C20 -0.2(4) . . . . ?
C18 C19 C20 C15 0.5(4) . . . . ?
C16 C15 C20 C19 -0.3(4) . . . . ?
B1 C15 C20 C19 177.3(2) . . . . ?
N2 C22 N1 C23 -0.7(3) . . . . ?
Au1 C22 N1 C23 -176.58(17) . . . . ?
N2 C22 N1 C25 -179.9(2) . . . . ?
Au1 C22 N1 C25 4.2(3) . . . . ?
C22 N1 C23 C24 0.7(3) . . . . ?
C25 N1 C23 C24 179.9(2) . . . . ?
N1 C23 C24 N2 -0.5(3) . . . . ?
N1 C22 N2 C24 0.3(3) . . . . ?
Au1 C22 N2 C24 175.82(19) . . . . ?
N1 C22 N2 C37 -176.8(2) . . . . ?
Au1 C22 N2 C37 -1.3(4) . . . . ?
C23 C24 N2 C22 0.1(3) . . . . ?
C23 C24 N2 C37 177.2(2) . . . . ?
C22 N1 C25 C30 99.8(3) . . . . ?
C23 N1 C25 C30 -79.3(3) . . . . ?
C22 N1 C25 C26 -78.9(3) . . . . ?
C23 N1 C25 C26 101.9(3) . . . . ?
C30 C25 C26 C27 1.8(4) . . . . ?
N1 C25 C26 C27 -179.5(2) . . . . ?
C30 C25 C26 C31 -179.2(2) . . . . ?
N1 C25 C26 C31 -0.5(3) . . . . ?
C25 C26 C27 C28 -1.2(4) . . . . ?
C31 C26 C27 C28 179.7(2) . . . . ?
C26 C27 C28 C29 0.3(4) . . . . ?
C27 C28 C29 C30 0.3(4) . . . . ?
C26 C25 C30 C29 -1.3(4) . . . . ?
N1 C25 C30 C29 -180.0(2) . . . . ?
C26 C25 C30 C34 179.4(2) . . . . ?
N1 C25 C30 C34 0.7(4) . . . . ?
C28 C29 C30 C25 0.3(4) . . . . ?
C28 C29 C30 C34 179.6(2) . . . . ?
C27 C26 C31 C33 -46.4(3) . . . . ?
C25 C26 C31 C33 134.6(3) . . . . ?
C27 C26 C31 C32 78.1(3) . . . . ?
C25 C26 C31 C32 -100.9(3) . . . . ?
C25 C30 C34 C35 -132.0(3) . . . . ?
C29 C30 C34 C35 48.8(4) . . . . ?
C25 C30 C34 C36 103.8(3) . . . . ?
C29 C30 C34 C36 -75.4(3) . . . . ?
C22 N2 C37 C42 88.0(3) . . . . ?
C24 N2 C37 C42 -88.7(3) . . . . ?
C22 N2 C37 C38 -91.2(3) . . . . ?
C24 N2 C37 C38 92.1(3) . . . . ?
C42 C37 C38 C39 -1.7(4) . . . . ?
N2 C37 C38 C39 177.5(2) . . . . ?
C42 C37 C38 C43 -179.8(3) . . . . ?
N2 C37 C38 C43 -0.6(4) . . . . ?
C37 C38 C39 C40 0.5(4) . . . . ?
C43 C38 C39 C40 178.6(3) . . . . ?
C38 C39 C40 C41 0.6(5) . . . . ?
C39 C40 C41 C42 -0.7(5) . . . . ?
C38 C37 C42 C41 1.6(4) . . . . ?
N2 C37 C42 C41 -177.6(2) . . . . ?
C38 C37 C42 C46 -179.0(2) . . . . ?
N2 C37 C42 C46 1.8(4) . . . . ?
C40 C41 C42 C37 -0.4(4) . . . . ?
C40 C41 C42 C46 -179.8(3) . . . . ?
C39 C38 C43 C45 43.9(4) . . . . ?
C37 C38 C43 C45 -138.2(3) . . . . ?
C39 C38 C43 C44 -80.7(3) . . . . ?
C37 C38 C43 C44 97.2(3) . . . . ?
C37 C42 C46 C48 -117.5(4) . . . . ?
C41 C42 C46 C48 61.9(4) . . . . ?
C37 C42 C46 C47 117.7(3) . . . . ?
C41 C42 C46 C47 -63.0(4) . . . . ?
C49 C50 C51 C51 179.8(11) . . . 3_656 ?
C52 C53 C54 C54 -178.7(12) . . . 3_656 ?

_refine_diff_density_max         1.273
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_10
_database_code_depnum_ccdc_archive 'CCDC 2020142'
loop_
_audit_author_name
_audit_author_address
'Makoto Yamashita'
;Nagoya University
Japan
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H72 Au B N4'
_chemical_formula_sum            'C54 H72 Au B N4'
_chemical_formula_weight         984.93

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   12.3058(4)
_cell_length_b                   26.0004(6)
_cell_length_c                   16.2840(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.267(2)
_cell_angle_gamma                90
_cell_volume                     5126.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    15132
_cell_measurement_theta_min      2.0150
_cell_measurement_theta_max      31.4780

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.906
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.20698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.303
_oxdiff_exptl_absorpt_empirical_full_max 2.763
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_reflns_number            25286
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.566
_diffrn_reflns_theta_max         31.684
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7173
_reflns_number_gt                6344
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0319P)²+26.5392P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7173
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0887
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.500000 0.67163(2) 0.250000 0.02315(6) Uani 1 2 d S T P . .
C1 C 0.500000 0.59397(18) 0.250000 0.0240(9) Uani 1 2 d S T P . .
N1 N 0.5290(2) 0.56201(11) 0.19190(16) 0.0242(6) Uani 1 1 d . . . . .
C2 C 0.5183(3) 0.51121(13) 0.2131(2) 0.0319(8) Uani 1 1 d . . . . .
H1 H 0.533244 0.482544 0.182843 0.038 Uiso 1 1 calc R U . . .
C3 C 0.5647(3) 0.58041(13) 0.11729(19) 0.0258(7) Uani 1 1 d . . . . .
C4 C 0.4852(3) 0.58358(14) 0.0443(2) 0.0307(7) Uani 1 1 d . . . . .
C5 C 0.5222(4) 0.60215(16) -0.0266(2) 0.0408(10) Uani 1 1 d . . . . .
H2 H 0.472361 0.605321 -0.076465 0.049 Uiso 1 1 calc R U . . .
C6 C 0.6310(4) 0.61584(17) -0.0238(2) 0.0447(10) Uani 1 1 d . . . . .
H3 H 0.653556 0.627758 -0.071960 0.054 Uiso 1 1 calc R U . . .
C7 C 0.7069(4) 0.61211(16) 0.0493(3) 0.0404(9) Uani 1 1 d . . . . .
H4 H 0.779915 0.621588 0.049882 0.049 Uiso 1 1 calc R U . . .
C8 C 0.6752(3) 0.59425(14) 0.1225(2) 0.0323(8) Uani 1 1 d . . . . .
C9 C 0.3648(3) 0.57092(16) 0.0436(2) 0.0363(8) Uani 1 1 d . . . . .
H9 H 0.360804 0.550459 0.093485 0.044 Uiso 1 1 calc R U . . .
C10 C 0.3129(4) 0.5394(2) -0.0325(3) 0.0522(11) Uani 1 1 d . . . . .
H21 H 0.313985 0.558925 -0.082286 0.078 Uiso 1 1 calc R U . . .
H22 H 0.237941 0.531128 -0.028490 0.078 Uiso 1 1 calc R U . . .
H23 H 0.354089 0.508155 -0.034370 0.078 Uiso 1 1 calc R U . . .
C11 C 0.2991(4) 0.62063(19) 0.0489(3) 0.0519(12) Uani 1 1 d . . . . .
H24 H 0.333214 0.640227 0.096553 0.078 Uiso 1 1 calc R U . . .
H25 H 0.224738 0.612194 0.054409 0.078 Uiso 1 1 calc R U . . .
H26 H 0.298109 0.640547 -0.000838 0.078 Uiso 1 1 calc R U . . .
C12 C 0.7591(4) 0.59066(18) 0.2031(3) 0.0433(10) Uani 1 1 d . . . . .
H10 H 0.719406 0.579533 0.247147 0.052 Uiso 1 1 calc R U . . .
C13 C 0.8466(5) 0.5503(3) 0.1965(4) 0.0711(16) Uani 1 1 d . . . . .
H27 H 0.811714 0.517554 0.183126 0.107 Uiso 1 1 calc R U . . .
H28 H 0.896795 0.547828 0.248705 0.107 Uiso 1 1 calc R U . . .
H29 H 0.886618 0.559912 0.153321 0.107 Uiso 1 1 calc R U . . .
C14 C 0.8100(5) 0.6431(2) 0.2285(3) 0.0661(15) Uani 1 1 d . . . . .
H30 H 0.854628 0.653786 0.188902 0.099 Uiso 1 1 calc R U . . .
H31 H 0.855201 0.640631 0.282930 0.099 Uiso 1 1 calc R U . . .
H32 H 0.752369 0.667767 0.229788 0.099 Uiso 1 1 calc R U . . .
C15 C 0.500000 0.74919(18) 0.250000 0.0253(9) Uani 1 2 d S T P . .
N2 N 0.5136(2) 0.78182(11) 0.31467(19) 0.0285(6) Uani 1 1 d . . . . .
C16 C 0.5056(3) 0.76674(16) 0.4007(2) 0.0344(8) Uani 1 1 d . . . . .
H36 H 0.505620 0.729061 0.402407 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6046(4) 0.78470(19) 0.4629(3) 0.0447(10) Uani 1 1 d . . . . .
H11 H 0.608707 0.821933 0.461222 0.054 Uiso 1 1 calc R U . . .
H12 H 0.671343 0.771039 0.447219 0.054 Uiso 1 1 calc R U . . .
C18 C 0.5988(4) 0.7678(2) 0.5510(3) 0.0495(11) Uani 1 1 d . . . . .
H13 H 0.662170 0.781232 0.588996 0.059 Uiso 1 1 calc R U . . .
H14 H 0.601684 0.730548 0.554072 0.059 Uiso 1 1 calc R U . . .
C19 C 0.4919(4) 0.7869(2) 0.5780(3) 0.0485(11) Uani 1 1 d . . . . .
H15 H 0.488040 0.773881 0.633223 0.058 Uiso 1 1 calc R U . . .
H16 H 0.491950 0.824158 0.580237 0.058 Uiso 1 1 calc R U . . .
C20 C 0.3935(4) 0.7684(2) 0.5165(3) 0.0456(10) Uani 1 1 d . . . . .
H17 H 0.326760 0.782129 0.532201 0.055 Uiso 1 1 calc R U . . .
H18 H 0.389788 0.731206 0.519204 0.055 Uiso 1 1 calc R U . . .
C21 C 0.3981(3) 0.78472(15) 0.4262(2) 0.0324(8) Uani 1 1 d . . . . .
H19 H 0.335791 0.769991 0.388662 0.039 Uiso 1 1 calc R U . . .
H20 H 0.392793 0.821863 0.421626 0.039 Uiso 1 1 calc R U . . .
B1 B 0.500000 0.8288(2) 0.250000 0.0415(15) Uani 1 2 d S T P . .
C22 C 0.6167(5) 0.85845(18) 0.2469(4) 0.0599(15) Uani 1 1 d . . . . .
C23 C 0.6270(6) 0.9010(2) 0.1994(5) 0.080(2) Uani 1 1 d . . . . .
C24 C 0.7345(7) 0.9203(2) 0.1946(5) 0.088(3) Uani 1 1 d . . . . .
H5 H 0.740957 0.950030 0.164054 0.105 Uiso 1 1 calc R U . . .
C25 C 0.8270(8) 0.8964(3) 0.2333(5) 0.099(3) Uani 1 1 d . . . . .
H6 H 0.895748 0.909377 0.227868 0.119 Uiso 1 1 calc R U . . .
C26 C 0.8206(5) 0.8526(3) 0.2811(4) 0.081(2) Uani 1 1 d . . . . .
H7 H 0.884332 0.835965 0.307382 0.097 Uiso 1 1 calc R U . . .
C27 C 0.7182(4) 0.8345(2) 0.2886(3) 0.0554(14) Uani 1 1 d . . . . .
H8 H 0.713555 0.805702 0.321693 0.066 Uiso 1 1 calc R U . . .
C28 C 0.5271(7) 0.9260(2) 0.1481(5) 0.097(3) Uani 1 1 d . . . . .
H33 H 0.481499 0.900121 0.117021 0.146 Uiso 1 1 calc R U . . .
H34 H 0.550255 0.950199 0.110131 0.146 Uiso 1 1 calc R U . . .
H35 H 0.485800 0.943572 0.184269 0.146 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C15 2.016(5) . ?
Au1 C1 2.019(5) . ?
C1 N1 1.354(4) . ?
C1 N1 1.354(4) 2_655 ?
N1 C2 1.378(4) . ?
N1 C3 1.445(4) . ?
C2 C2 1.355(7) 2_655 ?
C2 H1 0.9300 . ?
C3 C8 1.395(5) . ?
C3 C4 1.401(5) . ?
C4 C5 1.400(5) . ?
C4 C9 1.515(6) . ?
C5 C6 1.379(7) . ?
C5 H2 0.9300 . ?
C6 C7 1.379(6) . ?
C6 H3 0.9300 . ?
C7 C8 1.397(5) . ?
C7 H4 0.9300 . ?
C8 C12 1.522(6) . ?
C9 C10 1.527(6) . ?
C9 C11 1.536(6) . ?
C9 H9 0.9800 . ?
C10 H21 0.9600 . ?
C10 H22 0.9600 . ?
C10 H23 0.9600 . ?
C11 H24 0.9600 . ?
C11 H25 0.9600 . ?
C11 H26 0.9600 . ?
C12 C13 1.523(7) . ?
C12 C14 1.526(7) . ?
C12 H10 0.9800 . ?
C13 H27 0.9600 . ?
C13 H28 0.9600 . ?
C13 H29 0.9600 . ?
C14 H30 0.9600 . ?
C14 H31 0.9600 . ?
C14 H32 0.9600 . ?
C15 N2 1.339(4) . ?
C15 N2 1.339(4) 2_655 ?
C15 B1 2.071(8) . ?
N2 C16 1.475(5) . ?
N2 B1 1.603(6) . ?
C16 C17 1.513(6) . ?
C16 C21 1.529(5) . ?
C16 H36 0.9800 . ?
C17 C18 1.514(6) . ?
C17 H11 0.9700 . ?
C17 H12 0.9700 . ?
C18 C19 1.541(6) . ?
C18 H13 0.9700 . ?
C18 H14 0.9700 . ?
C19 C20 1.506(6) . ?
C19 H15 0.9700 . ?
C19 H16 0.9700 . ?
C20 C21 1.542(6) . ?
C20 H17 0.9700 . ?
C20 H18 0.9700 . ?
C21 H19 0.9700 . ?
C21 H20 0.9700 . ?
B1 C22 1.638(6) 2_655 ?
B1 C22 1.638(6) . ?
C22 C23 1.370(8) . ?
C22 C27 1.452(9) . ?
C23 C24 1.431(9) . ?
C23 C28 1.504(11) . ?
C24 C25 1.350(12) . ?
C24 H5 0.9300 . ?
C25 C26 1.389(12) . ?
C25 H6 0.9300 . ?
C26 C27 1.372(7) . ?
C26 H7 0.9300 . ?
C27 H8 0.9300 . ?
C28 H33 0.9600 . ?
C28 H34 0.9600 . ?
C28 H35 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
C15 Au1 C1 180.0 . . ?
N1 C1 N1 104.3(4) . 2_655 ?
N1 C1 Au1 127.86(19) . . ?
N1 C1 Au1 127.86(19) 2_655 . ?
C1 N1 C2 111.3(3) . . ?
C1 N1 C3 122.8(3) . . ?
C2 N1 C3 125.9(3) . . ?
C2 C2 N1 106.51(18) 2_655 . ?
C2 C2 H1 126.7 2_655 . ?
N1 C2 H1 126.7 . . ?
C8 C3 C4 124.2(3) . . ?
C8 C3 N1 118.3(3) . . ?
C4 C3 N1 117.5(3) . . ?
C5 C4 C3 116.0(4) . . ?
C5 C4 C9 122.0(3) . . ?
C3 C4 C9 121.9(3) . . ?
C6 C5 C4 121.3(4) . . ?
C6 C5 H2 119.4 . . ?
C4 C5 H2 119.4 . . ?
C5 C6 C7 120.9(4) . . ?
C5 C6 H3 119.5 . . ?
C7 C6 H3 119.5 . . ?
C6 C7 C8 120.7(4) . . ?
C6 C7 H4 119.7 . . ?
C8 C7 H4 119.7 . . ?
C3 C8 C7 116.8(4) . . ?
C3 C8 C12 122.7(3) . . ?
C7 C8 C12 120.5(4) . . ?
C4 C9 C10 113.0(3) . . ?
C4 C9 C11 109.9(4) . . ?
C10 C9 C11 110.5(4) . . ?
C4 C9 H9 107.8 . . ?
C10 C9 H9 107.8 . . ?
C11 C9 H9 107.8 . . ?
C9 C10 H21 109.5 . . ?
C9 C10 H22 109.5 . . ?
H21 C10 H22 109.5 . . ?
C9 C10 H23 109.5 . . ?
H21 C10 H23 109.5 . . ?
H22 C10 H23 109.5 . . ?
C9 C11 H24 109.5 . . ?
C9 C11 H25 109.5 . . ?
H24 C11 H25 109.5 . . ?
C9 C11 H26 109.5 . . ?
H24 C11 H26 109.5 . . ?
H25 C11 H26 109.5 . . ?
C8 C12 C13 111.1(4) . . ?
C8 C12 C14 111.2(4) . . ?
C13 C12 C14 111.9(4) . . ?
C8 C12 H10 107.4 . . ?
C13 C12 H10 107.4 . . ?
C14 C12 H10 107.4 . . ?
C12 C13 H27 109.5 . . ?
C12 C13 H28 109.5 . . ?
H27 C13 H28 109.5 . . ?
C12 C13 H29 109.5 . . ?
H27 C13 H29 109.5 . . ?
H28 C13 H29 109.5 . . ?
C12 C14 H30 109.5 . . ?
C12 C14 H31 109.5 . . ?
H30 C14 H31 109.5 . . ?
C12 C14 H32 109.5 . . ?
H30 C14 H32 109.5 . . ?
H31 C14 H32 109.5 . . ?
N2 C15 N2 101.4(4) . 2_655 ?
N2 C15 Au1 129.3(2) . . ?
N2 C15 Au1 129.3(2) 2_655 . ?
N2 C15 B1 50.7(2) . . ?
N2 C15 B1 50.7(2) 2_655 . ?
Au1 C15 B1 180.0 . . ?
C15 N2 C16 123.9(3) . . ?
C15 N2 B1 89.0(3) . . ?
C16 N2 B1 144.1(3) . . ?
N2 C16 C17 111.8(3) . . ?
N2 C16 C21 112.6(3) . . ?
C17 C16 C21 110.9(3) . . ?
N2 C16 H36 107.1 . . ?
C17 C16 H36 107.1 . . ?
C21 C16 H36 107.1 . . ?
C16 C17 C18 112.1(4) . . ?
C16 C17 H11 109.2 . . ?
C18 C17 H11 109.2 . . ?
C16 C17 H12 109.2 . . ?
C18 C17 H12 109.2 . . ?
H11 C17 H12 107.9 . . ?
C17 C18 C19 111.3(4) . . ?
C17 C18 H13 109.4 . . ?
C19 C18 H13 109.4 . . ?
C17 C18 H14 109.4 . . ?
C19 C18 H14 109.4 . . ?
H13 C18 H14 108.0 . . ?
C20 C19 C18 109.5(4) . . ?
C20 C19 H15 109.8 . . ?
C18 C19 H15 109.8 . . ?
C20 C19 H16 109.8 . . ?
C18 C19 H16 109.8 . . ?
H15 C19 H16 108.2 . . ?
C19 C20 C21 112.6(4) . . ?
C19 C20 H17 109.1 . . ?
C21 C20 H17 109.1 . . ?
C19 C20 H18 109.1 . . ?
C21 C20 H18 109.1 . . ?
H17 C20 H18 107.8 . . ?
C16 C21 C20 110.9(3) . . ?
C16 C21 H19 109.5 . . ?
C20 C21 H19 109.5 . . ?
C16 C21 H20 109.5 . . ?
C20 C21 H20 109.5 . . ?
H19 C21 H20 108.1 . . ?
N2 B1 N2 80.6(4) 2_655 . ?
N2 B1 C22 112.9(3) 2_655 2_655 ?
N2 B1 C22 109.2(2) . 2_655 ?
N2 B1 C22 109.2(2) 2_655 . ?
N2 B1 C22 112.9(3) . . ?
C22 B1 C22 123.9(5) 2_655 . ?
N2 B1 C15 40.30(18) 2_655 . ?
N2 B1 C15 40.30(18) . . ?
C22 B1 C15 118.1(3) 2_655 . ?
C22 B1 C15 118.1(3) . . ?
C23 C22 C27 116.9(5) . . ?
C23 C22 B1 124.6(6) . . ?
C27 C22 B1 118.0(4) . . ?
C22 C23 C24 119.6(8) . . ?
C22 C23 C28 120.9(6) . . ?
C24 C23 C28 119.4(6) . . ?
C25 C24 C23 121.6(7) . . ?
C25 C24 H5 119.2 . . ?
C23 C24 H5 119.2 . . ?
C24 C25 C26 120.8(6) . . ?
C24 C25 H6 119.6 . . ?
C26 C25 H6 119.6 . . ?
C27 C26 C25 118.4(8) . . ?
C27 C26 H7 120.8 . . ?
C25 C26 H7 120.8 . . ?
C26 C27 C22 122.6(6) . . ?
C26 C27 H8 118.7 . . ?
C22 C27 H8 118.7 . . ?
C23 C28 H33 109.5 . . ?
C23 C28 H34 109.5 . . ?
H33 C28 H34 109.5 . . ?
C23 C28 H35 109.5 . . ?
H33 C28 H35 109.5 . . ?
H34 C28 H35 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 N1 C2 0.1(2) 2_655 . . . ?
Au1 C1 N1 C2 -179.9(2) . . . . ?
N1 C1 N1 C3 179.2(4) 2_655 . . . ?
Au1 C1 N1 C3 -0.8(4) . . . . ?
C1 N1 C2 C2 -0.1(5) . . . 2_655 ?
C3 N1 C2 C2 -179.2(4) . . . 2_655 ?
C1 N1 C3 C8 83.7(4) . . . . ?
C2 N1 C3 C8 -97.3(4) . . . . ?
C1 N1 C3 C4 -95.8(4) . . . . ?
C2 N1 C3 C4 83.2(4) . . . . ?
C8 C3 C4 C5 -0.2(5) . . . . ?
N1 C3 C4 C5 179.2(3) . . . . ?
C8 C3 C4 C9 -176.4(3) . . . . ?
N1 C3 C4 C9 3.1(5) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C9 C4 C5 C6 176.8(4) . . . . ?
C4 C5 C6 C7 -0.6(6) . . . . ?
C5 C6 C7 C8 0.1(7) . . . . ?
C4 C3 C8 C7 -0.3(5) . . . . ?
N1 C3 C8 C7 -179.7(3) . . . . ?
C4 C3 C8 C12 179.5(4) . . . . ?
N1 C3 C8 C12 0.0(5) . . . . ?
C6 C7 C8 C3 0.3(6) . . . . ?
C6 C7 C8 C12 -179.4(4) . . . . ?
C5 C4 C9 C10 46.4(5) . . . . ?
C3 C4 C9 C10 -137.7(4) . . . . ?
C5 C4 C9 C11 -77.5(4) . . . . ?
C3 C4 C9 C11 98.4(4) . . . . ?
C3 C8 C12 C13 113.9(5) . . . . ?
C7 C8 C12 C13 -66.3(5) . . . . ?
C3 C8 C12 C14 -120.7(4) . . . . ?
C7 C8 C12 C14 59.1(5) . . . . ?
N2 C15 N2 C16 164.7(4) 2_655 . . . ?
Au1 C15 N2 C16 -15.3(4) . . . . ?
B1 C15 N2 C16 164.7(4) . . . . ?
N2 C15 N2 B1 -0.001(1) 2_655 . . . ?
Au1 C15 N2 B1 180.000(1) . . . . ?
C15 N2 C16 C17 129.3(3) . . . . ?
B1 N2 C16 C17 -77.4(5) . . . . ?
C15 N2 C16 C21 -105.1(4) . . . . ?
B1 N2 C16 C21 48.2(6) . . . . ?
N2 C16 C17 C18 -178.1(4) . . . . ?
C21 C16 C17 C18 55.4(5) . . . . ?
C16 C17 C18 C19 -56.8(5) . . . . ?
C17 C18 C19 C20 56.1(6) . . . . ?
C18 C19 C20 C21 -55.7(5) . . . . ?
N2 C16 C21 C20 -179.7(3) . . . . ?
C17 C16 C21 C20 -53.5(5) . . . . ?
C19 C20 C21 C16 55.3(5) . . . . ?
C15 N2 B1 N2 0.000(1) . . . 2_655 ?
C16 N2 B1 N2 -158.1(5) . . . 2_655 ?
C15 N2 B1 C22 111.1(3) . . . 2_655 ?
C16 N2 B1 C22 -47.0(6) . . . 2_655 ?
C15 N2 B1 C22 -106.9(3) . . . . ?
C16 N2 B1 C22 94.9(5) . . . . ?
C16 N2 B1 C15 -158.1(5) . . . . ?
N2 B1 C22 C23 95.0(5) 2_655 . . . ?
N2 B1 C22 C23 -177.3(4) . . . . ?
C22 B1 C22 C23 -41.8(4) 2_655 . . . ?
C15 B1 C22 C23 138.2(4) . . . . ?
N2 B1 C22 C27 -76.6(4) 2_655 . . . ?
N2 B1 C22 C27 11.1(5) . . . . ?
C22 B1 C22 C27 146.6(4) 2_655 . . . ?
C15 B1 C22 C27 -33.4(4) . . . . ?
C27 C22 C23 C24 -1.4(7) . . . . ?
B1 C22 C23 C24 -173.1(4) . . . . ?
C27 C22 C23 C28 174.8(5) . . . . ?
B1 C22 C23 C28 3.2(8) . . . . ?
C22 C23 C24 C25 2.6(9) . . . . ?
C28 C23 C24 C25 -173.8(6) . . . . ?
C23 C24 C25 C26 -1.6(9) . . . . ?
C24 C25 C26 C27 -0.5(8) . . . . ?
C25 C26 C27 C22 1.6(7) . . . . ?
C23 C22 C27 C26 -0.6(7) . . . . ?
B1 C22 C27 C26 171.6(4) . . . . ?

_refine_diff_density_max         3.636
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.127

####################################################################### 
# 
# 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_3a
_database_code_depnum_ccdc_archive 'CCDC 2020133'
loop_
_audit_author_name
_audit_author_address
'Makoto Yamashita'
;Nagoya University
Japan
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H55 Au B N3'
_chemical_formula_sum            'C46 H55 Au B N3'
_chemical_formula_weight         857.70

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'

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

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

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

_cell_length_a                   10.7603(4)
_cell_length_b                   11.6039(4)
_cell_length_c                   19.3138(6)
_cell_angle_alpha                72.527(3)
_cell_angle_beta                 85.454(3)
_cell_angle_gamma                66.378(3)
_cell_volume                     2105.21(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    14159
_cell_measurement_theta_min      1.9860
_cell_measurement_theta_max      30.6380

_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.038
_exptl_absorpt_coefficient_mu    3.527
_shelx_estimated_absorpt_T_min   0.602
_shelx_estimated_absorpt_T_max   0.872
_exptl_absorpt_correction_T_min  0.44273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_reflns_number            33150
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.984
_diffrn_reflns_theta_max         30.900
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10697
_reflns_number_gt                8489
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10697
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0651
_refine_ls_wR_factor_gt          0.0614
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.73318(2) 0.49858(2) 0.23718(2) 0.03284(4) Uani 1 1 d . . . . .
C1 C 0.7374(3) 0.3102(3) 0.28355(16) 0.0365(7) Uani 1 1 d . . . . .
N1 N 0.8327(3) 0.1995(3) 0.32728(14) 0.0413(6) Uani 1 1 d . . . . .
C2 C 0.7926(4) 0.0961(4) 0.3461(2) 0.0567(10) Uani 1 1 d . . . . .
H2 H 0.842646 0.010236 0.375438 0.068 Uiso 1 1 calc R U . . .
C3 C 0.6690(4) 0.1404(4) 0.3150(2) 0.0571(10) Uani 1 1 d . . . . .
H3 H 0.614968 0.092440 0.318359 0.068 Uiso 1 1 calc R U . . .
N2 N 0.6367(3) 0.2713(3) 0.27676(15) 0.0419(6) Uani 1 1 d . . . . .
C4 C 0.9555(4) 0.1951(3) 0.35479(19) 0.0482(9) Uani 1 1 d . . . . .
C5 C 0.9542(5) 0.2137(4) 0.4228(2) 0.0674(12) Uani 1 1 d . . . . .
C6 C 1.0747(7) 0.2022(5) 0.4496(3) 0.106(2) Uani 1 1 d . . . . .
H6 H 1.078995 0.211094 0.496068 0.127 Uiso 1 1 calc R U . . .
C7 C 1.1883(8) 0.1782(7) 0.4097(5) 0.126(3) Uani 1 1 d . . . . .
H7 H 1.269268 0.170888 0.429357 0.151 Uiso 1 1 calc R U . . .
C8 C 1.1867(5) 0.1645(5) 0.3420(4) 0.0951(17) Uani 1 1 d . . . . .
H8 H 1.265827 0.149342 0.315459 0.114 Uiso 1 1 calc R U . . .
C9 C 1.0687(4) 0.1729(4) 0.3121(2) 0.0579(10) Uani 1 1 d . . . . .
C10 C 0.8265(6) 0.2522(4) 0.4635(2) 0.0869(16) Uani 1 1 d . . . . .
H10 H 0.759302 0.234318 0.441023 0.104 Uiso 1 1 calc R U . . .
C11 C 0.7665(7) 0.3992(5) 0.4558(3) 0.117(2) Uani 1 1 d . . . . .
H11 H 0.832276 0.421475 0.474532 0.175 Uiso 1 1 calc R U . . .
H11A H 0.684916 0.420814 0.483104 0.175 Uiso 1 1 calc R U . . .
H11B H 0.744215 0.448773 0.404967 0.175 Uiso 1 1 calc R U . . .
C12 C 0.8451(8) 0.1717(5) 0.5450(3) 0.128(3) Uani 1 1 d . . . . .
H12 H 0.891563 0.078658 0.549538 0.192 Uiso 1 1 calc R U . . .
H12A H 0.756876 0.188249 0.565896 0.192 Uiso 1 1 calc R U . . .
H12B H 0.898574 0.197839 0.570569 0.192 Uiso 1 1 calc R U . . .
C13 C 1.0650(4) 0.1549(5) 0.2381(2) 0.0716(13) Uani 1 1 d . . . . .
H13 H 0.968450 0.191305 0.221472 0.086 Uiso 1 1 calc R U . . .
C14 C 1.1247(7) 0.0103(7) 0.2430(3) 0.121(2) Uani 1 1 d . . . . .
H14 H 1.218893 -0.028850 0.260373 0.181 Uiso 1 1 calc R U . . .
H14A H 1.119301 0.000571 0.195260 0.181 Uiso 1 1 calc R U . . .
H14B H 1.074039 -0.033515 0.276371 0.181 Uiso 1 1 calc R U . . .
C15 C 1.1349(9) 0.2289(9) 0.1820(4) 0.169(4) Uani 1 1 d . . . . .
H15 H 1.087845 0.322557 0.175644 0.253 Uiso 1 1 calc R U . . .
H15A H 1.133131 0.211516 0.136117 0.253 Uiso 1 1 calc R U . . .
H15B H 1.228294 0.199931 0.198558 0.253 Uiso 1 1 calc R U . . .
C16 C 0.5076(3) 0.3573(3) 0.2390(2) 0.0510(9) Uani 1 1 d . . . . .
C17 C 0.4876(4) 0.3525(4) 0.1700(3) 0.0607(11) Uani 1 1 d . . . . .
C18 C 0.3586(5) 0.4311(5) 0.1360(3) 0.0909(17) Uani 1 1 d . . . . .
H18 H 0.340521 0.431853 0.088993 0.109 Uiso 1 1 calc R U . . .
C19 C 0.2577(5) 0.5077(5) 0.1715(5) 0.108(2) Uani 1 1 d . . . . .
H19 H 0.169912 0.556112 0.149428 0.130 Uiso 1 1 calc R U . . .
C20 C 0.2830(5) 0.5143(5) 0.2372(4) 0.098(2) Uani 1 1 d . . . . .
H20 H 0.213487 0.570927 0.258584 0.118 Uiso 1 1 calc R U . . .
C21 C 0.4090(4) 0.4397(4) 0.2743(3) 0.0679(13) Uani 1 1 d . . . . .
C22 C 0.6012(5) 0.2701(5) 0.1319(2) 0.0723(12) Uani 1 1 d . . . . .
H22 H 0.668101 0.200330 0.170257 0.087 Uiso 1 1 calc R U . . .
C23 C 0.6725(8) 0.3457(7) 0.0847(5) 0.154(4) Uani 1 1 d . . . . .
H23 H 0.754067 0.286346 0.068695 0.231 Uiso 1 1 calc R U . . .
H23A H 0.696984 0.392960 0.111343 0.231 Uiso 1 1 calc R U . . .
H23B H 0.613811 0.407999 0.042777 0.231 Uiso 1 1 calc R U . . .
C24 C 0.5547(8) 0.2024(8) 0.0912(5) 0.165(4) Uani 1 1 d . . . . .
H24 H 0.514272 0.263058 0.044256 0.248 Uiso 1 1 calc R U . . .
H24A H 0.487942 0.172988 0.118673 0.248 Uiso 1 1 calc R U . . .
H24B H 0.631751 0.127069 0.084260 0.248 Uiso 1 1 calc R U . . .
C25 C 0.4375(5) 0.4503(5) 0.3473(3) 0.0846(15) Uani 1 1 d . . . . .
H25 H 0.537220 0.408493 0.356427 0.102 Uiso 1 1 calc R U . . .
C26 C 0.3782(10) 0.3746(8) 0.4075(4) 0.178(4) Uani 1 1 d . . . . .
H26 H 0.280480 0.421986 0.405816 0.266 Uiso 1 1 calc R U . . .
H26A H 0.416493 0.364356 0.453879 0.266 Uiso 1 1 calc R U . . .
H26B H 0.399405 0.288570 0.401798 0.266 Uiso 1 1 calc R U . . .
C27 C 0.3921(8) 0.5900(6) 0.3491(4) 0.139(3) Uani 1 1 d . . . . .
H27 H 0.295110 0.635825 0.337896 0.208 Uiso 1 1 calc R U . . .
H27A H 0.439708 0.634152 0.313448 0.208 Uiso 1 1 calc R U . . .
H27B H 0.412304 0.590190 0.397127 0.208 Uiso 1 1 calc R U . . .
B1 B 0.7034(3) 0.7030(3) 0.19458(19) 0.0340(7) Uani 1 1 d . . . . .
C28 C 0.6798(3) 0.7534(3) 0.26611(17) 0.0380(7) Uani 1 1 d . . . . .
C29 C 0.7860(3) 0.7065(4) 0.31969(18) 0.0464(8) Uani 1 1 d . . . . .
C30 C 0.7615(5) 0.7439(4) 0.3829(2) 0.0620(11) Uani 1 1 d . . . . .
H30 H 0.834120 0.712570 0.416851 0.074 Uiso 1 1 calc R U . . .
C31 C 0.6365(5) 0.8242(4) 0.3978(2) 0.0700(12) Uani 1 1 d . . . . .
H31 H 0.623066 0.847036 0.441335 0.084 Uiso 1 1 calc R U . . .
C32 C 0.5302(4) 0.8713(4) 0.3477(2) 0.0624(11) Uani 1 1 d . . . . .
H32 H 0.442765 0.926321 0.356893 0.075 Uiso 1 1 calc R U . . .
C33 C 0.5537(3) 0.8366(3) 0.28367(19) 0.0464(8) Uani 1 1 d . . . . .
H33 H 0.480168 0.871122 0.249843 0.056 Uiso 1 1 calc R U . . .
C34 C 0.9275(4) 0.6108(5) 0.3109(2) 0.0660(12) Uani 1 1 d . . . . .
H34 H 0.971497 0.656244 0.273453 0.099 Uiso 1 1 calc R U . . .
H34A H 0.921552 0.539395 0.297050 0.099 Uiso 1 1 calc R U . . .
H34B H 0.980108 0.575639 0.356496 0.099 Uiso 1 1 calc R U . . .
C35 C 0.8112(3) 0.7452(3) 0.13889(17) 0.0364(7) Uani 1 1 d . . . . .
C36 C 0.8563(3) 0.7012(3) 0.07692(17) 0.0411(7) Uani 1 1 d . . . . .
C37 C 0.9510(3) 0.7403(4) 0.03328(19) 0.0509(9) Uani 1 1 d . . . . .
H37 H 0.982547 0.707449 -0.006553 0.061 Uiso 1 1 calc R U . . .
C38 C 0.9995(3) 0.8249(4) 0.0465(2) 0.0551(10) Uani 1 1 d . . . . .
H38 H 1.061859 0.850724 0.015830 0.066 Uiso 1 1 calc R U . . .
C39 C 0.9553(4) 0.8705(4) 0.1049(2) 0.0572(10) Uani 1 1 d . . . . .
H39 H 0.987220 0.928596 0.114992 0.069 Uiso 1 1 calc R U . . .
C40 C 0.8632(3) 0.8313(4) 0.14961(19) 0.0469(8) Uani 1 1 d . . . . .
H40 H 0.834186 0.864729 0.189446 0.056 Uiso 1 1 calc R U . . .
C41 C 0.8067(4) 0.6120(4) 0.0562(2) 0.0591(10) Uani 1 1 d . . . . .
H41 H 0.708771 0.653919 0.048128 0.089 Uiso 1 1 calc R U . . .
H41A H 0.830917 0.529885 0.095018 0.089 Uiso 1 1 calc R U . . .
H41B H 0.848261 0.594389 0.012013 0.089 Uiso 1 1 calc R U . . .
N3 N 0.5550(2) 0.7831(2) 0.14599(13) 0.0339(6) Uani 1 1 d . . . . .
C42 C 0.5184(3) 0.9093(3) 0.10894(19) 0.0473(8) Uani 1 1 d . . . . .
H42 H 0.579089 0.949266 0.108730 0.057 Uiso 1 1 calc R U . . .
C43 C 0.3949(3) 0.9844(4) 0.07064(19) 0.0512(9) Uani 1 1 d . . . . .
H43 H 0.372703 1.073473 0.045079 0.061 Uiso 1 1 calc R U . . .
C44 C 0.3065(3) 0.9285(4) 0.0703(2) 0.0534(9) Uani 1 1 d . . . . .
H44 H 0.222016 0.977660 0.044649 0.064 Uiso 1 1 calc R U . . .
C45 C 0.3427(4) 0.7991(4) 0.1082(2) 0.0636(11) Uani 1 1 d . . . . .
H45 H 0.283150 0.757708 0.108762 0.076 Uiso 1 1 calc R U . . .
C46 C 0.4673(3) 0.7287(4) 0.1458(2) 0.0488(9) Uani 1 1 d . . . . .
H46 H 0.490696 0.639788 0.172090 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.082(3) . ?
Au1 B1 2.160(4) . ?
C1 N2 1.358(4) . ?
C1 N1 1.359(4) . ?
N1 C2 1.373(5) . ?
N1 C4 1.439(4) . ?
C2 C3 1.337(5) . ?
C2 H2 0.9400 . ?
C3 N2 1.384(4) . ?
C3 H3 0.9400 . ?
N2 C16 1.439(4) . ?
C4 C5 1.392(5) . ?
C4 C9 1.396(6) . ?
C5 C6 1.376(7) . ?
C5 C10 1.501(7) . ?
C6 C7 1.369(9) . ?
C6 H6 0.9400 . ?
C7 C8 1.366(9) . ?
C7 H7 0.9400 . ?
C8 C9 1.393(6) . ?
C8 H8 0.9400 . ?
C9 C13 1.511(6) . ?
C10 C11 1.526(6) . ?
C10 C12 1.552(6) . ?
C10 H10 0.9900 . ?
C11 H11 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.512(7) . ?
C13 C15 1.518(8) . ?
C13 H13 0.9900 . ?
C14 H14 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.388(6) . ?
C16 C21 1.403(6) . ?
C17 C18 1.400(5) . ?
C17 C22 1.514(6) . ?
C18 C19 1.383(9) . ?
C18 H18 0.9400 . ?
C19 C20 1.348(9) . ?
C19 H19 0.9400 . ?
C20 C21 1.394(7) . ?
C20 H20 0.9400 . ?
C21 C25 1.516(7) . ?
C22 C23 1.462(7) . ?
C22 C24 1.495(8) . ?
C22 H22 0.9900 . ?
C23 H23 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.499(7) . ?
C25 C27 1.506(7) . ?
C25 H25 0.9900 . ?
C26 H26 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
B1 C28 1.621(5) . ?
B1 C35 1.638(4) . ?
B1 N3 1.679(4) . ?
C28 C33 1.400(4) . ?
C28 C29 1.423(4) . ?
C29 C30 1.387(5) . ?
C29 C34 1.516(5) . ?
C30 C31 1.362(6) . ?
C30 H30 0.9400 . ?
C31 C32 1.378(6) . ?
C31 H31 0.9400 . ?
C32 C33 1.388(5) . ?
C32 H32 0.9400 . ?
C33 H33 0.9400 . ?
C34 H34 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C40 1.395(5) . ?
C35 C36 1.416(5) . ?
C36 C37 1.400(5) . ?
C36 C41 1.498(5) . ?
C37 C38 1.371(6) . ?
C37 H37 0.9400 . ?
C38 C39 1.361(6) . ?
C38 H38 0.9400 . ?
C39 C40 1.387(5) . ?
C39 H39 0.9400 . ?
C40 H40 0.9400 . ?
C41 H41 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
N3 C42 1.328(4) . ?
N3 C46 1.329(4) . ?
C42 C43 1.384(4) . ?
C42 H42 0.9400 . ?
C43 C44 1.350(5) . ?
C43 H43 0.9400 . ?
C44 C45 1.364(6) . ?
C44 H44 0.9400 . ?
C45 C46 1.383(5) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?

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 B1 172.67(11) . . ?
N2 C1 N1 103.1(3) . . ?
N2 C1 Au1 125.7(2) . . ?
N1 C1 Au1 131.3(2) . . ?
C1 N1 C2 111.7(3) . . ?
C1 N1 C4 123.6(3) . . ?
C2 N1 C4 124.5(3) . . ?
C3 C2 N1 107.3(3) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 106.0(3) . . ?
C2 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
C1 N2 C3 111.9(3) . . ?
C1 N2 C16 124.4(3) . . ?
C3 N2 C16 123.5(3) . . ?
C5 C4 C9 123.6(4) . . ?
C5 C4 N1 117.8(4) . . ?
C9 C4 N1 118.5(3) . . ?
C6 C5 C4 116.7(5) . . ?
C6 C5 C10 121.1(5) . . ?
C4 C5 C10 122.1(4) . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 121.5(5) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 120.4(6) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 116.6(4) . . ?
C8 C9 C13 121.6(4) . . ?
C4 C9 C13 121.9(3) . . ?
C5 C10 C11 111.4(5) . . ?
C5 C10 C12 113.5(4) . . ?
C11 C10 C12 110.1(4) . . ?
C5 C10 H10 107.2 . . ?
C11 C10 H10 107.2 . . ?
C12 C10 H10 107.2 . . ?
C10 C11 H11 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C12 H12 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C13 C14 110.6(4) . . ?
C9 C13 C15 112.5(5) . . ?
C14 C13 C15 111.0(5) . . ?
C9 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C13 C14 H14 109.5 . . ?
C13 C14 H14A 109.5 . . ?
H14 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C15 H15 109.5 . . ?
C13 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C17 C16 C21 123.9(4) . . ?
C17 C16 N2 117.8(3) . . ?
C21 C16 N2 118.3(4) . . ?
C16 C17 C18 116.9(4) . . ?
C16 C17 C22 121.7(3) . . ?
C18 C17 C22 121.4(5) . . ?
C19 C18 C17 120.1(6) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 121.1(5) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 122.1(5) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C16 115.7(5) . . ?
C20 C21 C25 121.7(5) . . ?
C16 C21 C25 122.6(4) . . ?
C23 C22 C24 110.8(6) . . ?
C23 C22 C17 112.3(4) . . ?
C24 C22 C17 112.8(5) . . ?
C23 C22 H22 106.8 . . ?
C24 C22 H22 106.8 . . ?
C17 C22 H22 106.8 . . ?
C22 C23 H23 109.5 . . ?
C22 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C24 H24 109.5 . . ?
C22 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C26 C25 C27 110.9(5) . . ?
C26 C25 C21 111.3(5) . . ?
C27 C25 C21 113.5(5) . . ?
C26 C25 H25 106.9 . . ?
C27 C25 H25 106.9 . . ?
C21 C25 H25 106.9 . . ?
C25 C26 H26 109.5 . . ?
C25 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C27 H27 109.5 . . ?
C25 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 B1 C35 114.7(3) . . ?
C28 B1 N3 106.0(2) . . ?
C35 B1 N3 103.8(2) . . ?
C28 B1 Au1 103.8(2) . . ?
C35 B1 Au1 120.2(2) . . ?
N3 B1 Au1 107.37(19) . . ?
C33 C28 C29 114.4(3) . . ?
C33 C28 B1 123.9(3) . . ?
C29 C28 B1 121.5(3) . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 C34 118.0(3) . . ?
C28 C29 C34 121.3(3) . . ?
C31 C30 C29 122.7(4) . . ?
C31 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C30 C31 C32 118.8(4) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C31 C32 C33 119.2(4) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C28 124.3(4) . . ?
C32 C33 H33 117.9 . . ?
C28 C33 H33 117.9 . . ?
C29 C34 H34 109.5 . . ?
C29 C34 H34A 109.5 . . ?
H34 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C40 C35 C36 115.2(3) . . ?
C40 C35 B1 120.8(3) . . ?
C36 C35 B1 124.0(3) . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 C41 118.0(3) . . ?
C35 C36 C41 122.0(3) . . ?
C38 C37 C36 122.4(4) . . ?
C38 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
C39 C38 C37 118.7(3) . . ?
C39 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C38 C39 C40 119.9(4) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 123.8(4) . . ?
C39 C40 H40 118.1 . . ?
C35 C40 H40 118.1 . . ?
C36 C41 H41 109.5 . . ?
C36 C41 H41A 109.5 . . ?
H41 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 N3 C46 117.5(3) . . ?
C42 N3 B1 119.2(3) . . ?
C46 N3 B1 123.2(3) . . ?
N3 C42 C43 122.9(3) . . ?
N3 C42 H42 118.5 . . ?
C43 C42 H42 118.5 . . ?
C44 C43 C42 119.3(3) . . ?
C44 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C43 C44 C45 118.4(3) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C44 C45 C46 119.9(4) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
N3 C46 C45 122.0(3) . . ?
N3 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 N1 C2 0.5(4) . . . . ?
Au1 C1 N1 C2 179.3(3) . . . . ?
N2 C1 N1 C4 -174.9(3) . . . . ?
Au1 C1 N1 C4 3.9(5) . . . . ?
C1 N1 C2 C3 -0.7(4) . . . . ?
C4 N1 C2 C3 174.6(3) . . . . ?
N1 C2 C3 N2 0.6(5) . . . . ?
N1 C1 N2 C3 -0.1(4) . . . . ?
Au1 C1 N2 C3 -179.0(3) . . . . ?
N1 C1 N2 C16 175.5(3) . . . . ?
Au1 C1 N2 C16 -3.3(5) . . . . ?
C2 C3 N2 C1 -0.3(5) . . . . ?
C2 C3 N2 C16 -176.0(3) . . . . ?
C1 N1 C4 C5 93.3(4) . . . . ?
C2 N1 C4 C5 -81.5(4) . . . . ?
C1 N1 C4 C9 -86.6(4) . . . . ?
C2 N1 C4 C9 98.6(4) . . . . ?
C9 C4 C5 C6 -3.4(6) . . . . ?
N1 C4 C5 C6 176.7(4) . . . . ?
C9 C4 C5 C10 173.0(4) . . . . ?
N1 C4 C5 C10 -6.8(6) . . . . ?
C4 C5 C6 C7 2.2(8) . . . . ?
C10 C5 C6 C7 -174.4(6) . . . . ?
C5 C6 C7 C8 -0.1(11) . . . . ?
C6 C7 C8 C9 -1.0(10) . . . . ?
C7 C8 C9 C4 -0.2(8) . . . . ?
C7 C8 C9 C13 -178.5(5) . . . . ?
C5 C4 C9 C8 2.5(6) . . . . ?
N1 C4 C9 C8 -177.7(4) . . . . ?
C5 C4 C9 C13 -179.2(4) . . . . ?
N1 C4 C9 C13 0.7(6) . . . . ?
C6 C5 C10 C11 76.0(6) . . . . ?
C4 C5 C10 C11 -100.3(5) . . . . ?
C6 C5 C10 C12 -48.9(7) . . . . ?
C4 C5 C10 C12 134.7(5) . . . . ?
C8 C9 C13 C14 80.2(6) . . . . ?
C4 C9 C13 C14 -98.1(5) . . . . ?
C8 C9 C13 C15 -44.7(7) . . . . ?
C4 C9 C13 C15 137.1(5) . . . . ?
C1 N2 C16 C17 102.6(4) . . . . ?
C3 N2 C16 C17 -82.2(5) . . . . ?
C1 N2 C16 C21 -78.3(4) . . . . ?
C3 N2 C16 C21 96.9(4) . . . . ?
C21 C16 C17 C18 -2.8(6) . . . . ?
N2 C16 C17 C18 176.3(3) . . . . ?
C21 C16 C17 C22 174.9(4) . . . . ?
N2 C16 C17 C22 -6.0(6) . . . . ?
C16 C17 C18 C19 -0.8(7) . . . . ?
C22 C17 C18 C19 -178.4(4) . . . . ?
C17 C18 C19 C20 3.8(8) . . . . ?
C18 C19 C20 C21 -3.4(9) . . . . ?
C19 C20 C21 C16 -0.1(7) . . . . ?
C19 C20 C21 C25 178.5(5) . . . . ?
C17 C16 C21 C20 3.3(6) . . . . ?
N2 C16 C21 C20 -175.8(4) . . . . ?
C17 C16 C21 C25 -175.3(4) . . . . ?
N2 C16 C21 C25 5.6(6) . . . . ?
C16 C17 C22 C23 -93.6(6) . . . . ?
C18 C17 C22 C23 84.0(6) . . . . ?
C16 C17 C22 C24 140.2(5) . . . . ?
C18 C17 C22 C24 -42.2(7) . . . . ?
C20 C21 C25 C26 78.6(6) . . . . ?
C16 C21 C25 C26 -102.9(6) . . . . ?
C20 C21 C25 C27 -47.3(6) . . . . ?
C16 C21 C25 C27 131.2(5) . . . . ?
C35 B1 C28 C33 119.9(3) . . . . ?
N3 B1 C28 C33 6.0(4) . . . . ?
Au1 B1 C28 C33 -107.0(3) . . . . ?
C35 B1 C28 C29 -65.4(4) . . . . ?
N3 B1 C28 C29 -179.3(3) . . . . ?
Au1 B1 C28 C29 67.7(3) . . . . ?
C33 C28 C29 C30 -0.5(5) . . . . ?
B1 C28 C29 C30 -175.6(3) . . . . ?
C33 C28 C29 C34 177.4(3) . . . . ?
B1 C28 C29 C34 2.2(5) . . . . ?
C28 C29 C30 C31 1.2(6) . . . . ?
C34 C29 C30 C31 -176.8(4) . . . . ?
C29 C30 C31 C32 -0.6(7) . . . . ?
C30 C31 C32 C33 -0.5(6) . . . . ?
C31 C32 C33 C28 1.2(6) . . . . ?
C29 C28 C33 C32 -0.7(5) . . . . ?
B1 C28 C33 C32 174.3(3) . . . . ?
C28 B1 C35 C40 -7.5(4) . . . . ?
N3 B1 C35 C40 107.7(3) . . . . ?
Au1 B1 C35 C40 -132.4(3) . . . . ?
C28 B1 C35 C36 173.8(3) . . . . ?
N3 B1 C35 C36 -71.0(3) . . . . ?
Au1 B1 C35 C36 48.9(4) . . . . ?
C40 C35 C36 C37 2.6(4) . . . . ?
B1 C35 C36 C37 -178.6(3) . . . . ?
C40 C35 C36 C41 -178.0(3) . . . . ?
B1 C35 C36 C41 0.8(5) . . . . ?
C35 C36 C37 C38 -2.5(5) . . . . ?
C41 C36 C37 C38 178.0(3) . . . . ?
C36 C37 C38 C39 1.1(5) . . . . ?
C37 C38 C39 C40 0.0(5) . . . . ?
C38 C39 C40 C35 0.3(5) . . . . ?
C36 C35 C40 C39 -1.6(5) . . . . ?
B1 C35 C40 C39 179.6(3) . . . . ?
C28 B1 N3 C42 75.0(3) . . . . ?
C35 B1 N3 C42 -46.3(4) . . . . ?
Au1 B1 N3 C42 -174.5(3) . . . . ?
C28 B1 N3 C46 -101.0(3) . . . . ?
C35 B1 N3 C46 137.8(3) . . . . ?
Au1 B1 N3 C46 9.5(4) . . . . ?
C46 N3 C42 C43 -0.3(5) . . . . ?
B1 N3 C42 C43 -176.5(3) . . . . ?
N3 C42 C43 C44 0.0(6) . . . . ?
C42 C43 C44 C45 0.1(6) . . . . ?
C43 C44 C45 C46 0.2(7) . . . . ?
C42 N3 C46 C45 0.6(6) . . . . ?
B1 N3 C46 C45 176.6(4) . . . . ?
C44 C45 C46 N3 -0.6(7) . . . . ?

_refine_diff_density_max         0.866
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2020139'
loop_
_audit_author_name
_audit_author_address
'Makoto Yamashita'
;Nagoya University
Japan
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H56 Au B N2 O, (C6 H6)'
_chemical_formula_sum            'C54 H62 Au B N2 O'
_chemical_formula_weight         962.83

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.8822(4)
_cell_length_b                   12.5800(2)
_cell_length_c                   17.5818(5)
_cell_angle_alpha                99.538(2)
_cell_angle_beta                 106.748(3)
_cell_angle_gamma                103.924(2)
_cell_volume                     2363.27(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    22144
_cell_measurement_theta_min      1.8370
_cell_measurement_theta_max      31.1090

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    3.151
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.86118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_reflns_number            36827
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.856
_diffrn_reflns_theta_max         30.855
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.796
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.796
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.796
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11853
_reflns_number_gt                10435
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+0.8864P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11853
_refine_ls_number_parameters     542
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0857
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.27461(2) 0.60913(2) 0.29412(2) 0.01848(5) Uani 1 1 d . . . . .
C1 C 0.4301(3) 0.6622(2) 0.2665(2) 0.0183(6) Uani 1 1 d . . . . .
N1 N 0.5458(2) 0.6606(2) 0.30467(17) 0.0186(5) Uani 1 1 d . . . . .
C2 C 0.6268(3) 0.7077(3) 0.2673(2) 0.0232(7) Uani 1 1 d . . . . .
H1 H 0.710720 0.715555 0.282471 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5591(3) 0.7399(3) 0.2044(2) 0.0247(7) Uani 1 1 d . . . . .
H2 H 0.587444 0.774639 0.167817 0.030 Uiso 1 1 calc R U . . .
N2 N 0.4395(2) 0.7110(2) 0.20481(17) 0.0203(5) Uani 1 1 d . . . . .
C4 C 0.5783(3) 0.6058(3) 0.3704(2) 0.0206(6) Uani 1 1 d . . . . .
C5 C 0.5567(3) 0.4884(3) 0.3487(2) 0.0256(7) Uani 1 1 d . . . . .
C6 C 0.5907(3) 0.4372(3) 0.4131(3) 0.0330(8) Uani 1 1 d . . . . .
H3 H 0.579713 0.359817 0.401285 0.040 Uiso 1 1 calc R U . . .
C7 C 0.6402(3) 0.4996(4) 0.4937(3) 0.0364(9) Uani 1 1 d . . . . .
H4 H 0.660586 0.463780 0.535657 0.044 Uiso 1 1 calc R U . . .
C8 C 0.6599(3) 0.6155(4) 0.5126(2) 0.0325(8) Uani 1 1 d . . . . .
H5 H 0.692398 0.656310 0.567334 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6319(3) 0.6720(3) 0.4514(2) 0.0248(7) Uani 1 1 d . . . . .
C10 C 0.5017(4) 0.4194(3) 0.2601(2) 0.0314(8) Uani 1 1 d . . . . .
H52 H 0.481569 0.470556 0.225556 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3827(5) 0.3266(4) 0.2448(3) 0.0531(12) Uani 1 1 d . . . . .
H22 H 0.399677 0.275349 0.278314 0.080 Uiso 1 1 calc R U . . .
H23 H 0.349260 0.285949 0.188016 0.080 Uiso 1 1 calc R U . . .
H24 H 0.324103 0.359815 0.258586 0.080 Uiso 1 1 calc R U . . .
C12 C 0.5953(5) 0.3700(5) 0.2350(4) 0.0599(14) Uani 1 1 d . . . . .
H25 H 0.669266 0.430007 0.244992 0.090 Uiso 1 1 calc R U . . .
H26 H 0.560898 0.331715 0.177703 0.090 Uiso 1 1 calc R U . . .
H27 H 0.614338 0.317291 0.266623 0.090 Uiso 1 1 calc R U . . .
C13 C 0.6559(3) 0.7993(3) 0.4728(2) 0.0281(7) Uani 1 1 d . . . . .
H53 H 0.666416 0.825822 0.425210 0.034 Uiso 1 1 calc R U . . .
C14 C 0.7734(4) 0.8631(4) 0.5462(3) 0.0400(9) Uani 1 1 d . . . . .
H28 H 0.762189 0.846643 0.595385 0.060 Uiso 1 1 calc R U . . .
H29 H 0.790644 0.943002 0.551090 0.060 Uiso 1 1 calc R U . . .
H30 H 0.841237 0.839733 0.538146 0.060 Uiso 1 1 calc R U . . .
C15 C 0.5454(4) 0.8284(3) 0.4867(3) 0.0399(10) Uani 1 1 d . . . . .
H31 H 0.473701 0.792477 0.438426 0.060 Uiso 1 1 calc R U . . .
H32 H 0.561199 0.908995 0.498049 0.060 Uiso 1 1 calc R U . . .
H33 H 0.531373 0.802296 0.532475 0.060 Uiso 1 1 calc R U . . .
C16 C 0.3360(3) 0.7244(3) 0.1438(2) 0.0221(6) Uani 1 1 d . . . . .
C17 C 0.3051(3) 0.8243(3) 0.1569(2) 0.0255(7) Uani 1 1 d . . . . .
C18 C 0.2056(4) 0.8341(3) 0.0965(2) 0.0297(8) Uani 1 1 d . . . . .
H6 H 0.182887 0.899886 0.103466 0.036 Uiso 1 1 calc R U . . .
C19 C 0.1399(3) 0.7477(3) 0.0263(2) 0.0312(8) Uani 1 1 d . . . . .
H7 H 0.073466 0.755761 -0.013388 0.037 Uiso 1 1 calc R U . . .
C20 C 0.1720(3) 0.6494(3) 0.0146(2) 0.0318(8) Uani 1 1 d . . . . .
H8 H 0.126792 0.591658 -0.032822 0.038 Uiso 1 1 calc R U . . .
C21 C 0.2715(3) 0.6358(3) 0.0732(2) 0.0275(7) Uani 1 1 d . . . . .
C22 C 0.3752(4) 0.9193(3) 0.2351(2) 0.0323(8) Uani 1 1 d . . . . .
H54 H 0.445433 0.898970 0.267202 0.039 Uiso 1 1 calc R U . . .
C23 C 0.2933(5) 0.9298(4) 0.2867(3) 0.0571(13) Uani 1 1 d . . . . .
H34 H 0.223181 0.949144 0.256460 0.086 Uiso 1 1 calc R U . . .
H35 H 0.339423 0.987956 0.336611 0.086 Uiso 1 1 calc R U . . .
H36 H 0.265795 0.859051 0.299660 0.086 Uiso 1 1 calc R U . . .
C24 C 0.4259(5) 1.0303(4) 0.2152(3) 0.0584(14) Uani 1 1 d . . . . .
H37 H 0.484617 1.022755 0.188540 0.088 Uiso 1 1 calc R U . . .
H38 H 0.465704 1.089467 0.265103 0.088 Uiso 1 1 calc R U . . .
H39 H 0.359490 1.048724 0.179538 0.088 Uiso 1 1 calc R U . . .
C25 C 0.3057(4) 0.5264(3) 0.0588(3) 0.0378(9) Uani 1 1 d . . . . .
H55 H 0.380307 0.534313 0.104400 0.045 Uiso 1 1 calc R U . . .
C26 C 0.2027(5) 0.4265(3) 0.0588(3) 0.0531(12) Uani 1 1 d . . . . .
H40 H 0.190485 0.439361 0.110751 0.080 Uiso 1 1 calc R U . . .
H41 H 0.225222 0.358332 0.049678 0.080 Uiso 1 1 calc R U . . .
H42 H 0.127654 0.418922 0.015797 0.080 Uiso 1 1 calc R U . . .
C27 C 0.3346(4) 0.5063(4) -0.0211(3) 0.0508(12) Uani 1 1 d . . . . .
H43 H 0.262383 0.497643 -0.066756 0.076 Uiso 1 1 calc R U . . .
H44 H 0.358968 0.438899 -0.027657 0.076 Uiso 1 1 calc R U . . .
H45 H 0.400412 0.569769 -0.018771 0.076 Uiso 1 1 calc R U . . .
C28 C 0.1148(3) 0.5625(3) 0.3225(2) 0.0204(6) Uani 1 1 d . . . . .
H59 H 0.137697 0.567608 0.381460 0.024 Uiso 1 1 calc R U . . .
C29 C 0.0330(3) 0.4443(3) 0.2761(2) 0.0215(6) Uani 1 1 d . . . . .
C30 C -0.0856(3) 0.4190(3) 0.2212(2) 0.0261(7) Uani 1 1 d . . . . .
H9 H -0.118463 0.477359 0.210902 0.031 Uiso 1 1 calc R U . . .
C31 C -0.1562(3) 0.3076(3) 0.1813(2) 0.0316(8) Uani 1 1 d . . . . .
H10 H -0.235367 0.292577 0.144314 0.038 Uiso 1 1 calc R U . . .
C32 C -0.1112(4) 0.2192(3) 0.1955(2) 0.0317(8) Uani 1 1 d . . . . .
H11 H -0.159639 0.144926 0.168670 0.038 Uiso 1 1 calc R U . . .
C33 C 0.0069(4) 0.2417(3) 0.2500(3) 0.0337(8) Uani 1 1 d . . . . .
H12 H 0.038132 0.182460 0.260210 0.040 Uiso 1 1 calc R U . . .
C34 C 0.0790(3) 0.3531(3) 0.2897(2) 0.0284(7) Uani 1 1 d . . . . .
H13 H 0.158735 0.367635 0.325754 0.034 Uiso 1 1 calc R U . . .
O1 O 0.0437(2) 0.64100(18) 0.30296(14) 0.0216(5) Uani 1 1 d . . . . .
B1 B 0.0450(3) 0.7279(3) 0.3597(2) 0.0216(7) Uani 1 1 d . . . . .
C35 C 0.1221(3) 0.7534(3) 0.4554(2) 0.0284(7) Uani 1 1 d . . . . .
C36 C 0.0706(4) 0.6978(3) 0.5068(2) 0.0315(8) Uani 1 1 d . . . . .
C37 C 0.1378(4) 0.7233(3) 0.5910(2) 0.0367(9) Uani 1 1 d . . . . .
H14 H 0.104707 0.686506 0.624937 0.044 Uiso 1 1 calc R U . . .
C38 C 0.2523(4) 0.8025(3) 0.6231(3) 0.0366(9) Uani 1 1 d . . . . .
H15 H 0.295350 0.819370 0.679144 0.044 Uiso 1 1 calc R U . . .
C39 C 0.3052(4) 0.8578(3) 0.5746(3) 0.0362(9) Uani 1 1 d . . . . .
H16 H 0.383136 0.910892 0.597670 0.043 Uiso 1 1 calc R U . . .
C40 C 0.2408(3) 0.8333(3) 0.4904(2) 0.0288(7) Uani 1 1 d . . . . .
H17 H 0.276329 0.869854 0.457323 0.035 Uiso 1 1 calc R U . . .
C41 C -0.0546(4) 0.6156(4) 0.4704(3) 0.0371(9) Uani 1 1 d . . . . .
H46 H -0.076309 0.583537 0.512051 0.056 Uiso 1 1 calc R U . . .
H47 H -0.056115 0.556455 0.427556 0.056 Uiso 1 1 calc R U . . .
H48 H -0.112741 0.653380 0.447999 0.056 Uiso 1 1 calc R U . . .
C42 C -0.0291(3) 0.8112(3) 0.3286(2) 0.0198(6) Uani 1 1 d . . . . .
C43 C -0.0744(3) 0.8161(3) 0.2460(2) 0.0221(6) Uani 1 1 d . . . . .
C44 C -0.1386(3) 0.8937(3) 0.2275(2) 0.0255(7) Uani 1 1 d . . . . .
H18 H -0.168883 0.897191 0.173264 0.031 Uiso 1 1 calc R U . . .
C45 C -0.1584(3) 0.9654(3) 0.2880(2) 0.0279(7) Uani 1 1 d . . . . .
H19 H -0.201133 1.016356 0.274174 0.033 Uiso 1 1 calc R U . . .
C46 C -0.1147(3) 0.9610(3) 0.3679(2) 0.0254(7) Uani 1 1 d . . . . .
H20 H -0.128255 1.008590 0.408537 0.030 Uiso 1 1 calc R U . . .
C47 C -0.0502(3) 0.8855(3) 0.3886(2) 0.0213(6) Uani 1 1 d . . . . .
H21 H -0.020168 0.883870 0.443267 0.026 Uiso 1 1 calc R U . . .
C48 C -0.0563(4) 0.7417(3) 0.1767(2) 0.0330(8) Uani 1 1 d . . . . .
H49 H -0.085730 0.764429 0.127028 0.050 Uiso 1 1 calc R U . . .
H50 H -0.101600 0.664293 0.169471 0.050 Uiso 1 1 calc R U . . .
H51 H 0.029820 0.749129 0.189535 0.050 Uiso 1 1 calc R U . . .
C52 C 0.0898(4) 0.0831(3) -0.0088(3) 0.0393(9) Uani 1 1 d . . . . .
H56 H 0.150802 0.139431 -0.015094 0.047 Uiso 1 1 calc R U . . .
C53 C 0.0726(4) 0.0925(3) 0.0657(3) 0.0350(9) Uani 1 1 d . . . . .
H57 H 0.121489 0.154569 0.109501 0.042 Uiso 1 1 calc R U . . .
C54 C -0.0180(4) 0.0088(3) 0.0748(3) 0.0393(9) Uani 1 1 d . . . . .
H58 H -0.030840 0.014075 0.124832 0.047 Uiso 1 1 calc R U . . .
C56 C 0.5630(9) 0.9114(10) 0.0124(6) 0.222(9) Uani 1 1 d D . . . .
H60 H 0.599548 0.855526 0.023685 0.267 Uiso 1 1 calc R U . . .
C57 C 0.4369(8) 0.8921(8) -0.0031(6) 0.147(5) Uani 1 1 d D . . . .
H61 H 0.389932 0.818304 -0.009625 0.176 Uiso 1 1 calc R U . . .
C55 C 0.6332(17) 1.0174(10) 0.0105(7) 0.261(12) Uani 1 1 d D . . . .
H62 H 0.715111 1.032732 0.013373 0.314 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.031(3) . ?
Au1 C28 2.075(3) . ?
C1 N2 1.351(4) . ?
C1 N1 1.352(4) . ?
N1 C2 1.389(4) . ?
N1 C4 1.446(4) . ?
C2 C3 1.352(5) . ?
C2 H1 0.9300 . ?
C3 N2 1.382(4) . ?
C3 H2 0.9300 . ?
N2 C16 1.445(4) . ?
C4 C9 1.400(5) . ?
C4 C5 1.403(5) . ?
C5 C6 1.402(5) . ?
C5 C10 1.516(5) . ?
C6 C7 1.378(6) . ?
C6 H3 0.9300 . ?
C7 C8 1.386(6) . ?
C7 H4 0.9300 . ?
C8 C9 1.391(5) . ?
C8 H5 0.9300 . ?
C9 C13 1.519(5) . ?
C10 C11 1.522(6) . ?
C10 C12 1.530(6) . ?
C10 H52 0.9800 . ?
C11 H22 0.9600 . ?
C11 H23 0.9600 . ?
C11 H24 0.9600 . ?
C12 H25 0.9600 . ?
C12 H26 0.9600 . ?
C12 H27 0.9600 . ?
C13 C15 1.518(5) . ?
C13 C14 1.529(5) . ?
C13 H53 0.9800 . ?
C14 H28 0.9600 . ?
C14 H29 0.9600 . ?
C14 H30 0.9600 . ?
C15 H31 0.9600 . ?
C15 H32 0.9600 . ?
C15 H33 0.9600 . ?
C16 C17 1.394(5) . ?
C16 C21 1.397(5) . ?
C17 C18 1.390(5) . ?
C17 C22 1.526(5) . ?
C18 C19 1.380(5) . ?
C18 H6 0.9300 . ?
C19 C20 1.380(5) . ?
C19 H7 0.9300 . ?
C20 C21 1.394(5) . ?
C20 H8 0.9300 . ?
C21 C25 1.528(5) . ?
C22 C24 1.521(6) . ?
C22 C23 1.522(6) . ?
C22 H54 0.9800 . ?
C23 H34 0.9600 . ?
C23 H35 0.9600 . ?
C23 H36 0.9600 . ?
C24 H37 0.9600 . ?
C24 H38 0.9600 . ?
C24 H39 0.9600 . ?
C25 C26 1.529(6) . ?
C25 C27 1.535(7) . ?
C25 H55 0.9800 . ?
C26 H40 0.9600 . ?
C26 H41 0.9600 . ?
C26 H42 0.9600 . ?
C27 H43 0.9600 . ?
C27 H44 0.9600 . ?
C27 H45 0.9600 . ?
C28 O1 1.467(4) . ?
C28 C29 1.506(4) . ?
C28 H59 0.9800 . ?
C29 C30 1.385(5) . ?
C29 C34 1.410(5) . ?
C30 C31 1.389(5) . ?
C30 H9 0.9300 . ?
C31 C32 1.373(5) . ?
C31 H10 0.9300 . ?
C32 C33 1.382(6) . ?
C32 H11 0.9300 . ?
C33 C34 1.392(5) . ?
C33 H12 0.9300 . ?
C34 H13 0.9300 . ?
O1 B1 1.346(4) . ?
B1 C42 1.590(5) . ?
B1 C35 1.601(5) . ?
C35 C40 1.411(5) . ?
C35 C36 1.415(5) . ?
C36 C37 1.403(6) . ?
C36 C41 1.478(6) . ?
C37 C38 1.371(6) . ?
C37 H14 0.9300 . ?
C38 C39 1.380(6) . ?
C38 H15 0.9300 . ?
C39 C40 1.398(5) . ?
C39 H16 0.9300 . ?
C40 H17 0.9300 . ?
C41 H46 0.9600 . ?
C41 H47 0.9600 . ?
C41 H48 0.9600 . ?
C42 C47 1.409(5) . ?
C42 C43 1.413(5) . ?
C43 C44 1.400(5) . ?
C43 C48 1.509(5) . ?
C44 C45 1.389(5) . ?
C44 H18 0.9300 . ?
C45 C46 1.366(5) . ?
C45 H19 0.9300 . ?
C46 C47 1.388(5) . ?
C46 H20 0.9300 . ?
C47 H21 0.9300 . ?
C48 H49 0.9600 . ?
C48 H50 0.9600 . ?
C48 H51 0.9600 . ?
C52 C53 1.373(6) . ?
C52 C54 1.386(6) 2 ?
C52 H56 0.9300 . ?
C53 C54 1.379(5) . ?
C53 H57 0.9300 . ?
C54 H58 0.9300 . ?
C56 C57 1.395(5) . ?
C56 C55 1.405(5) . ?
C56 H60 0.9300 . ?
C57 C55 1.56(2) 2_675 ?
C57 H61 0.9300 . ?
C55 H62 0.9300 . ?

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 C28 177.25(11) . . ?
N2 C1 N1 104.4(3) . . ?
N2 C1 Au1 126.0(2) . . ?
N1 C1 Au1 129.6(2) . . ?
C1 N1 C2 111.4(3) . . ?
C1 N1 C4 124.2(3) . . ?
C2 N1 C4 124.1(3) . . ?
C3 C2 N1 106.1(3) . . ?
C3 C2 H1 127.0 . . ?
N1 C2 H1 127.0 . . ?
C2 C3 N2 106.8(3) . . ?
C2 C3 H2 126.6 . . ?
N2 C3 H2 126.6 . . ?
C1 N2 C3 111.4(3) . . ?
C1 N2 C16 124.2(3) . . ?
C3 N2 C16 124.3(3) . . ?
C9 C4 C5 123.4(3) . . ?
C9 C4 N1 118.9(3) . . ?
C5 C4 N1 117.6(3) . . ?
C6 C5 C4 116.7(3) . . ?
C6 C5 C10 121.0(3) . . ?
C4 C5 C10 122.2(3) . . ?
C7 C6 C5 121.2(4) . . ?
C7 C6 H3 119.4 . . ?
C5 C6 H3 119.4 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H4 119.8 . . ?
C8 C7 H4 119.8 . . ?
C7 C8 C9 121.4(4) . . ?
C7 C8 H5 119.3 . . ?
C9 C8 H5 119.3 . . ?
C8 C9 C4 116.9(3) . . ?
C8 C9 C13 120.9(3) . . ?
C4 C9 C13 122.2(3) . . ?
C5 C10 C11 111.7(3) . . ?
C5 C10 C12 110.9(4) . . ?
C11 C10 C12 111.0(4) . . ?
C5 C10 H52 107.7 . . ?
C11 C10 H52 107.7 . . ?
C12 C10 H52 107.7 . . ?
C10 C11 H22 109.5 . . ?
C10 C11 H23 109.5 . . ?
H22 C11 H23 109.5 . . ?
C10 C11 H24 109.5 . . ?
H22 C11 H24 109.5 . . ?
H23 C11 H24 109.5 . . ?
C10 C12 H25 109.5 . . ?
C10 C12 H26 109.5 . . ?
H25 C12 H26 109.5 . . ?
C10 C12 H27 109.5 . . ?
H25 C12 H27 109.5 . . ?
H26 C12 H27 109.5 . . ?
C15 C13 C9 110.8(3) . . ?
C15 C13 C14 110.6(3) . . ?
C9 C13 C14 113.5(3) . . ?
C15 C13 H53 107.2 . . ?
C9 C13 H53 107.2 . . ?
C14 C13 H53 107.2 . . ?
C13 C14 H28 109.5 . . ?
C13 C14 H29 109.5 . . ?
H28 C14 H29 109.5 . . ?
C13 C14 H30 109.5 . . ?
H28 C14 H30 109.5 . . ?
H29 C14 H30 109.5 . . ?
C13 C15 H31 109.5 . . ?
C13 C15 H32 109.5 . . ?
H31 C15 H32 109.5 . . ?
C13 C15 H33 109.5 . . ?
H31 C15 H33 109.5 . . ?
H32 C15 H33 109.5 . . ?
C17 C16 C21 122.7(3) . . ?
C17 C16 N2 119.3(3) . . ?
C21 C16 N2 118.0(3) . . ?
C18 C17 C16 117.6(3) . . ?
C18 C17 C22 120.4(3) . . ?
C16 C17 C22 122.0(3) . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 H6 119.5 . . ?
C17 C18 H6 119.5 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H7 119.7 . . ?
C18 C19 H7 119.7 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H8 119.7 . . ?
C21 C20 H8 119.7 . . ?
C20 C21 C16 117.7(3) . . ?
C20 C21 C25 119.7(3) . . ?
C16 C21 C25 122.6(3) . . ?
C24 C22 C23 112.1(4) . . ?
C24 C22 C17 111.1(3) . . ?
C23 C22 C17 110.3(3) . . ?
C24 C22 H54 107.7 . . ?
C23 C22 H54 107.7 . . ?
C17 C22 H54 107.7 . . ?
C22 C23 H34 109.5 . . ?
C22 C23 H35 109.5 . . ?
H34 C23 H35 109.5 . . ?
C22 C23 H36 109.5 . . ?
H34 C23 H36 109.5 . . ?
H35 C23 H36 109.5 . . ?
C22 C24 H37 109.5 . . ?
C22 C24 H38 109.5 . . ?
H37 C24 H38 109.5 . . ?
C22 C24 H39 109.5 . . ?
H37 C24 H39 109.5 . . ?
H38 C24 H39 109.5 . . ?
C21 C25 C26 110.2(4) . . ?
C21 C25 C27 111.0(4) . . ?
C26 C25 C27 111.5(4) . . ?
C21 C25 H55 108.0 . . ?
C26 C25 H55 108.0 . . ?
C27 C25 H55 108.0 . . ?
C25 C26 H40 109.5 . . ?
C25 C26 H41 109.5 . . ?
H40 C26 H41 109.5 . . ?
C25 C26 H42 109.5 . . ?
H40 C26 H42 109.5 . . ?
H41 C26 H42 109.5 . . ?
C25 C27 H43 109.5 . . ?
C25 C27 H44 109.5 . . ?
H43 C27 H44 109.5 . . ?
C25 C27 H45 109.5 . . ?
H43 C27 H45 109.5 . . ?
H44 C27 H45 109.5 . . ?
O1 C28 C29 108.1(3) . . ?
O1 C28 Au1 109.3(2) . . ?
C29 C28 Au1 113.2(2) . . ?
O1 C28 H59 108.7 . . ?
C29 C28 H59 108.7 . . ?
Au1 C28 H59 108.7 . . ?
C30 C29 C34 117.6(3) . . ?
C30 C29 C28 124.1(3) . . ?
C34 C29 C28 118.3(3) . . ?
C29 C30 C31 120.8(3) . . ?
C29 C30 H9 119.6 . . ?
C31 C30 H9 119.6 . . ?
C32 C31 C30 121.2(4) . . ?
C32 C31 H10 119.4 . . ?
C30 C31 H10 119.4 . . ?
C31 C32 C33 119.3(3) . . ?
C31 C32 H11 120.4 . . ?
C33 C32 H11 120.4 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H12 120.0 . . ?
C34 C33 H12 120.0 . . ?
C33 C34 C29 121.0(3) . . ?
C33 C34 H13 119.5 . . ?
C29 C34 H13 119.5 . . ?
B1 O1 C28 123.3(3) . . ?
O1 B1 C42 117.7(3) . . ?
O1 B1 C35 122.9(3) . . ?
C42 B1 C35 119.3(3) . . ?
C40 C35 C36 118.8(4) . . ?
C40 C35 B1 120.9(3) . . ?
C36 C35 B1 120.3(3) . . ?
C37 C36 C35 119.7(4) . . ?
C37 C36 C41 121.5(4) . . ?
C35 C36 C41 118.8(4) . . ?
C38 C37 C36 120.0(4) . . ?
C38 C37 H14 120.0 . . ?
C36 C37 H14 120.0 . . ?
C37 C38 C39 121.7(4) . . ?
C37 C38 H15 119.1 . . ?
C39 C38 H15 119.1 . . ?
C38 C39 C40 119.5(4) . . ?
C38 C39 H16 120.2 . . ?
C40 C39 H16 120.2 . . ?
C39 C40 C35 120.3(4) . . ?
C39 C40 H17 119.8 . . ?
C35 C40 H17 119.8 . . ?
C36 C41 H46 109.5 . . ?
C36 C41 H47 109.5 . . ?
H46 C41 H47 109.5 . . ?
C36 C41 H48 109.5 . . ?
H46 C41 H48 109.5 . . ?
H47 C41 H48 109.5 . . ?
C47 C42 C43 118.2(3) . . ?
C47 C42 B1 116.9(3) . . ?
C43 C42 B1 124.9(3) . . ?
C44 C43 C42 118.7(3) . . ?
C44 C43 C48 118.3(3) . . ?
C42 C43 C48 123.0(3) . . ?
C45 C44 C43 121.7(3) . . ?
C45 C44 H18 119.1 . . ?
C43 C44 H18 119.1 . . ?
C46 C45 C44 119.8(3) . . ?
C46 C45 H19 120.1 . . ?
C44 C45 H19 120.1 . . ?
C45 C46 C47 120.0(3) . . ?
C45 C46 H20 120.0 . . ?
C47 C46 H20 120.0 . . ?
C46 C47 C42 121.6(3) . . ?
C46 C47 H21 119.2 . . ?
C42 C47 H21 119.2 . . ?
C43 C48 H49 109.5 . . ?
C43 C48 H50 109.5 . . ?
H49 C48 H50 109.5 . . ?
C43 C48 H51 109.5 . . ?
H49 C48 H51 109.5 . . ?
H50 C48 H51 109.5 . . ?
C53 C52 C54 121.2(4) . 2 ?
C53 C52 H56 119.4 . . ?
C54 C52 H56 119.4 2 . ?
C52 C53 C54 119.2(4) . . ?
C52 C53 H57 120.4 . . ?
C54 C53 H57 120.4 . . ?
C53 C54 C52 119.5(4) . 2 ?
C53 C54 H58 120.2 . . ?
C52 C54 H58 120.2 2 . ?
C57 C56 C55 118.2(12) . . ?
C57 C56 H60 120.9 . . ?
C55 C56 H60 120.9 . . ?
C56 C57 C55 126.4(10) . 2_675 ?
C56 C57 H61 116.8 . . ?
C55 C57 H61 116.8 2_675 . ?
C56 C55 C57 114.9(14) . 2_675 ?
C56 C55 H62 122.6 . . ?
C57 C55 H62 122.6 2_675 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 N1 C2 -0.1(3) . . . . ?
Au1 C1 N1 C2 -178.5(2) . . . . ?
N2 C1 N1 C4 -173.9(3) . . . . ?
Au1 C1 N1 C4 7.7(4) . . . . ?
C1 N1 C2 C3 0.3(4) . . . . ?
C4 N1 C2 C3 174.1(3) . . . . ?
N1 C2 C3 N2 -0.4(4) . . . . ?
N1 C1 N2 C3 -0.2(3) . . . . ?
Au1 C1 N2 C3 178.3(2) . . . . ?
N1 C1 N2 C16 175.9(3) . . . . ?
Au1 C1 N2 C16 -5.6(4) . . . . ?
C2 C3 N2 C1 0.3(4) . . . . ?
C2 C3 N2 C16 -175.7(3) . . . . ?
C1 N1 C4 C9 -100.6(4) . . . . ?
C2 N1 C4 C9 86.4(4) . . . . ?
C1 N1 C4 C5 80.9(4) . . . . ?
C2 N1 C4 C5 -92.2(4) . . . . ?
C9 C4 C5 C6 0.5(5) . . . . ?
N1 C4 C5 C6 178.9(3) . . . . ?
C9 C4 C5 C10 -178.3(3) . . . . ?
N1 C4 C5 C10 0.2(5) . . . . ?
C4 C5 C6 C7 1.5(5) . . . . ?
C10 C5 C6 C7 -179.7(3) . . . . ?
C5 C6 C7 C8 -1.4(6) . . . . ?
C6 C7 C8 C9 -0.8(6) . . . . ?
C7 C8 C9 C4 2.6(5) . . . . ?
C7 C8 C9 C13 -178.9(3) . . . . ?
C5 C4 C9 C8 -2.5(5) . . . . ?
N1 C4 C9 C8 179.0(3) . . . . ?
C5 C4 C9 C13 179.1(3) . . . . ?
N1 C4 C9 C13 0.6(5) . . . . ?
C6 C5 C10 C11 59.6(5) . . . . ?
C4 C5 C10 C11 -121.7(4) . . . . ?
C6 C5 C10 C12 -64.7(5) . . . . ?
C4 C5 C10 C12 114.0(4) . . . . ?
C8 C9 C13 C15 -88.5(4) . . . . ?
C4 C9 C13 C15 89.9(4) . . . . ?
C8 C9 C13 C14 36.6(5) . . . . ?
C4 C9 C13 C14 -145.0(3) . . . . ?
C1 N2 C16 C17 92.7(4) . . . . ?
C3 N2 C16 C17 -91.7(4) . . . . ?
C1 N2 C16 C21 -87.8(4) . . . . ?
C3 N2 C16 C21 87.7(4) . . . . ?
C21 C16 C17 C18 0.1(5) . . . . ?
N2 C16 C17 C18 179.6(3) . . . . ?
C21 C16 C17 C22 178.9(3) . . . . ?
N2 C16 C17 C22 -1.7(5) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
C22 C17 C18 C19 -178.6(3) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C18 C19 C20 C21 -0.3(6) . . . . ?
C19 C20 C21 C16 0.5(6) . . . . ?
C19 C20 C21 C25 -179.7(4) . . . . ?
C17 C16 C21 C20 -0.5(5) . . . . ?
N2 C16 C21 C20 -179.9(3) . . . . ?
C17 C16 C21 C25 179.8(4) . . . . ?
N2 C16 C21 C25 0.4(5) . . . . ?
C18 C17 C22 C24 -57.5(5) . . . . ?
C16 C17 C22 C24 123.8(4) . . . . ?
C18 C17 C22 C23 67.4(5) . . . . ?
C16 C17 C22 C23 -111.3(4) . . . . ?
C20 C21 C25 C26 -65.8(5) . . . . ?
C16 C21 C25 C26 114.0(4) . . . . ?
C20 C21 C25 C27 58.3(5) . . . . ?
C16 C21 C25 C27 -122.0(4) . . . . ?
O1 C28 C29 C30 3.7(4) . . . . ?
Au1 C28 C29 C30 -117.5(3) . . . . ?
O1 C28 C29 C34 -175.7(3) . . . . ?
Au1 C28 C29 C34 63.1(4) . . . . ?
C34 C29 C30 C31 0.1(5) . . . . ?
C28 C29 C30 C31 -179.3(3) . . . . ?
C29 C30 C31 C32 0.6(6) . . . . ?
C30 C31 C32 C33 -0.5(6) . . . . ?
C31 C32 C33 C34 -0.2(6) . . . . ?
C32 C33 C34 C29 0.9(6) . . . . ?
C30 C29 C34 C33 -0.8(5) . . . . ?
C28 C29 C34 C33 178.6(3) . . . . ?
C29 C28 O1 B1 136.7(3) . . . . ?
Au1 C28 O1 B1 -99.7(3) . . . . ?
C28 O1 B1 C42 175.7(3) . . . . ?
C28 O1 B1 C35 -1.5(5) . . . . ?
O1 B1 C35 C40 96.1(4) . . . . ?
C42 B1 C35 C40 -81.2(4) . . . . ?
O1 B1 C35 C36 -85.6(4) . . . . ?
C42 B1 C35 C36 97.2(4) . . . . ?
C40 C35 C36 C37 0.2(5) . . . . ?
B1 C35 C36 C37 -178.2(3) . . . . ?
C40 C35 C36 C41 178.9(3) . . . . ?
B1 C35 C36 C41 0.5(5) . . . . ?
C35 C36 C37 C38 0.6(5) . . . . ?
C41 C36 C37 C38 -178.1(4) . . . . ?
C36 C37 C38 C39 -0.9(6) . . . . ?
C37 C38 C39 C40 0.3(6) . . . . ?
C38 C39 C40 C35 0.5(6) . . . . ?
C36 C35 C40 C39 -0.8(5) . . . . ?
B1 C35 C40 C39 177.6(3) . . . . ?
O1 B1 C42 C47 166.2(3) . . . . ?
C35 B1 C42 C47 -16.4(4) . . . . ?
O1 B1 C42 C43 -14.0(5) . . . . ?
C35 B1 C42 C43 163.3(3) . . . . ?
C47 C42 C43 C44 -0.4(4) . . . . ?
B1 C42 C43 C44 179.8(3) . . . . ?
C47 C42 C43 C48 179.3(3) . . . . ?
B1 C42 C43 C48 -0.4(5) . . . . ?
C42 C43 C44 C45 0.2(5) . . . . ?
C48 C43 C44 C45 -179.6(3) . . . . ?
C43 C44 C45 C46 -0.2(5) . . . . ?
C44 C45 C46 C47 0.4(5) . . . . ?
C45 C46 C47 C42 -0.7(5) . . . . ?
C43 C42 C47 C46 0.7(5) . . . . ?
B1 C42 C47 C46 -179.5(3) . . . . ?
C54 C52 C53 C54 -0.1(7) 2 . . . ?
C52 C53 C54 C52 0.1(7) . . . 2 ?
C55 C56 C57 C55 -9.3(19) . . . 2_675 ?
C57 C56 C55 C57 8.3(16) . . . 2_675 ?

_refine_diff_density_max         2.562
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2020136'
loop_
_audit_author_name
_audit_author_address
'Makoto Yamashita'
;Nagoya University
Japan
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C59 H68 Au B N4, C4 H10 O'
_chemical_formula_sum            'C63 H78 Au B N4 O'
_chemical_formula_weight         1115.07

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.6039(2)
_cell_length_b                   23.0648(3)
_cell_length_c                   18.7378(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.489(2)
_cell_angle_gamma                90
_cell_volume                     5665.85(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    26581
_cell_measurement_theta_min      2.9540
_cell_measurement_theta_max      31.1200

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             2304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.071
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.019
_exptl_absorpt_coefficient_mu    2.640
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.88389
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.917
_oxdiff_exptl_absorpt_empirical_full_max 1.095
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_reflns_number            68817
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.865
_diffrn_reflns_theta_max         31.579
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16189
_reflns_number_gt                12869
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+6.6398P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16189
_refine_ls_number_parameters     647
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0675
_refine_ls_wR_factor_gt          0.0631
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.13956(2) 0.43523(2) 0.77184(2) 0.01598(3) Uani 1 1 d . . . . .
C1 C 0.21710(19) 0.35884(11) 0.78858(13) 0.0165(5) Uani 1 1 d . . . . .
N1 N 0.31751(16) 0.34810(9) 0.79651(11) 0.0172(4) Uani 1 1 d . . . . .
C2 C 0.3375(2) 0.28928(11) 0.80565(15) 0.0205(5) Uani 1 1 d . . . . .
H2 H 0.400537 0.271437 0.811921 0.025 Uiso 1 1 calc R U . . .
C3 C 0.2487(2) 0.26277(12) 0.80377(15) 0.0217(5) Uani 1 1 d . . . . .
H3 H 0.238232 0.223269 0.808485 0.026 Uiso 1 1 calc R U . . .
N2 N 0.17632(17) 0.30629(10) 0.79338(12) 0.0199(4) Uani 1 1 d . . . . .
C4 C 0.39426(19) 0.39098(11) 0.79462(14) 0.0178(5) Uani 1 1 d . . . . .
C5 C 0.4593(2) 0.40916(11) 0.86201(14) 0.0194(5) Uani 1 1 d . . . . .
C6 C 0.5383(2) 0.44689(11) 0.85861(16) 0.0233(6) Uani 1 1 d . . . . .
H6 H 0.584099 0.459218 0.902217 0.028 Uiso 1 1 calc R U . . .
C7 C 0.5492(2) 0.46611(12) 0.79140(17) 0.0256(6) Uani 1 1 d . . . . .
H7 H 0.602571 0.490959 0.790146 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4819(2) 0.44881(12) 0.72631(16) 0.0255(6) Uani 1 1 d . . . . .
H8 H 0.489261 0.463178 0.681655 0.031 Uiso 1 1 calc R U . . .
C9 C 0.4024(2) 0.41007(12) 0.72568(15) 0.0209(5) Uani 1 1 d . . . . .
C10 C 0.4415(2) 0.39126(12) 0.93562(15) 0.0248(6) Uani 1 1 d . . . . .
H10 H 0.412059 0.352218 0.929616 0.030 Uiso 1 1 calc R U . . .
C11 C 0.3639(3) 0.43209(15) 0.95537(17) 0.0375(7) Uani 1 1 d . . . . .
H11 H 0.390777 0.470788 0.961366 0.056 Uiso 1 1 calc R U . . .
H11A H 0.350565 0.419517 1.000742 0.056 Uiso 1 1 calc R U . . .
H11B H 0.301556 0.431525 0.916370 0.056 Uiso 1 1 calc R U . . .
C12 C 0.5387(3) 0.38927(14) 0.99905(17) 0.0376(8) Uani 1 1 d . . . . .
H12 H 0.586774 0.363410 0.986491 0.056 Uiso 1 1 calc R U . . .
H12A H 0.522805 0.375730 1.043129 0.056 Uiso 1 1 calc R U . . .
H12B H 0.567657 0.427430 1.007497 0.056 Uiso 1 1 calc R U . . .
C13 C 0.3309(2) 0.39109(13) 0.65259(15) 0.0256(6) Uani 1 1 d . . . . .
H13 H 0.282533 0.363171 0.663494 0.031 Uiso 1 1 calc R U . . .
C14 C 0.2696(3) 0.44233(15) 0.61169(18) 0.0389(8) Uani 1 1 d . . . . .
H14 H 0.233918 0.460888 0.643269 0.058 Uiso 1 1 calc R U . . .
H14A H 0.221265 0.428667 0.567684 0.058 Uiso 1 1 calc R U . . .
H14B H 0.315011 0.469605 0.598448 0.058 Uiso 1 1 calc R U . . .
C15 C 0.3894(3) 0.36055(15) 0.60405(17) 0.0351(7) Uani 1 1 d . . . . .
H15 H 0.439571 0.386496 0.594433 0.053 Uiso 1 1 calc R U . . .
H15A H 0.342726 0.349278 0.558056 0.053 Uiso 1 1 calc R U . . .
H15B H 0.422686 0.326743 0.629240 0.053 Uiso 1 1 calc R U . . .
C16 C 0.0695(2) 0.29765(12) 0.78859(17) 0.0255(6) Uani 1 1 d . . . . .
C17 C 0.0413(3) 0.29627(15) 0.8552(2) 0.0406(8) Uani 1 1 d . . . . .
C18 C -0.0620(3) 0.28998(17) 0.8494(3) 0.0574(12) Uani 1 1 d . . . . .
H18 H -0.084386 0.288585 0.892155 0.069 Uiso 1 1 calc R U . . .
C19 C -0.1312(3) 0.28582(16) 0.7819(3) 0.0605(13) Uani 1 1 d . . . . .
H19 H -0.200004 0.281766 0.779407 0.073 Uiso 1 1 calc R U . . .
C20 C -0.1011(3) 0.28751(16) 0.7167(3) 0.0529(11) Uani 1 1 d . . . . .
H20 H -0.149760 0.284936 0.671259 0.063 Uiso 1 1 calc R U . . .
C21 C 0.0026(2) 0.29309(12) 0.71920(19) 0.0322(7) Uani 1 1 d . . . . .
C22 C 0.1179(3) 0.3039(2) 0.9302(2) 0.0602(12) Uani 1 1 d . . . . .
H22 H 0.186288 0.303798 0.922266 0.072 Uiso 1 1 calc R U . . .
C23 C 0.1126(6) 0.2533(2) 0.9824(3) 0.112(3) Uani 1 1 d . . . . .
H23 H 0.048570 0.254521 0.994800 0.167 Uiso 1 1 calc R U . . .
H23A H 0.167416 0.256626 1.026729 0.167 Uiso 1 1 calc R U . . .
H23B H 0.118425 0.217300 0.958226 0.167 Uiso 1 1 calc R U . . .
C24 C 0.1036(3) 0.36163(19) 0.9651(2) 0.0563(11) Uani 1 1 d . . . . .
H24 H 0.106603 0.392483 0.931385 0.084 Uiso 1 1 calc R U . . .
H24A H 0.156668 0.366744 1.010149 0.084 Uiso 1 1 calc R U . . .
H24B H 0.038467 0.362141 0.975899 0.084 Uiso 1 1 calc R U . . .
C25 C 0.0366(3) 0.29464(14) 0.64835(18) 0.0385(8) Uani 1 1 d . . . . .
H25 H 0.111302 0.295432 0.663111 0.046 Uiso 1 1 calc R U . . .
C26 C 0.0014(3) 0.34983(18) 0.6040(2) 0.0566(11) Uani 1 1 d . . . . .
H26 H -0.071779 0.350849 0.588648 0.085 Uiso 1 1 calc R U . . .
H26A H 0.027464 0.350350 0.561221 0.085 Uiso 1 1 calc R U . . .
H26B H 0.026404 0.383022 0.634376 0.085 Uiso 1 1 calc R U . . .
C27 C 0.0052(4) 0.2407(2) 0.6015(3) 0.0771(15) Uani 1 1 d . . . . .
H27 H 0.031683 0.206979 0.630312 0.116 Uiso 1 1 calc R U . . .
H27A H 0.031964 0.242505 0.559041 0.116 Uiso 1 1 calc R U . . .
H27B H -0.067862 0.238408 0.585470 0.116 Uiso 1 1 calc R U . . .
C28 C 0.06855(19) 0.51212(11) 0.75702(13) 0.0155(5) Uani 1 1 d . . . . .
N3 N -0.02806(16) 0.52368(9) 0.72391(11) 0.0157(4) Uani 1 1 d . . . . .
C29 C -0.0257(2) 0.58689(11) 0.72931(13) 0.0165(5) Uani 1 1 d . . . . .
B1 B 0.1004(2) 0.58116(12) 0.77277(15) 0.0162(5) Uani 1 1 d . . . . .
C30 C -0.11220(19) 0.48662(11) 0.68845(14) 0.0174(5) Uani 1 1 d . . . . .
C31 C -0.1689(2) 0.46030(12) 0.73196(15) 0.0227(6) Uani 1 1 d . . . . .
C32 C -0.2512(2) 0.42550(13) 0.69604(19) 0.0311(7) Uani 1 1 d . . . . .
H32 H -0.289229 0.406791 0.723673 0.037 Uiso 1 1 calc R U . . .
C33 C -0.2771(2) 0.41842(13) 0.62013(19) 0.0330(7) Uani 1 1 d . . . . .
H33 H -0.332727 0.395519 0.597013 0.040 Uiso 1 1 calc R U . . .
C34 C -0.2202(2) 0.44536(13) 0.57827(17) 0.0297(6) Uani 1 1 d . . . . .
H34 H -0.238340 0.440480 0.527146 0.036 Uiso 1 1 calc R U . . .
C35 C -0.1363(2) 0.47964(12) 0.61190(14) 0.0206(5) Uani 1 1 d . . . . .
C36 C -0.1404(3) 0.46825(16) 0.81478(17) 0.0354(7) Uani 1 1 d . . . . .
H36 H -0.195862 0.455815 0.833748 0.053 Uiso 1 1 calc R U . . .
H36A H -0.126231 0.508432 0.826476 0.053 Uiso 1 1 calc R U . . .
H36B H -0.080873 0.445556 0.836868 0.053 Uiso 1 1 calc R U . . .
C37 C -0.0716(2) 0.50690(13) 0.56719(15) 0.0279(6) Uani 1 1 d . . . . .
H37 H -0.078949 0.548285 0.567579 0.042 Uiso 1 1 calc R U . . .
H37A H -0.093137 0.493036 0.517120 0.042 Uiso 1 1 calc R U . . .
H37B H -0.001394 0.496761 0.588373 0.042 Uiso 1 1 calc R U . . .
N4 N -0.10594(17) 0.61560(9) 0.70124(12) 0.0181(4) Uani 1 1 d . . . . .
C38 C -0.10360(19) 0.67728(11) 0.70677(15) 0.0203(5) Uani 1 1 d . . . . .
C39 C -0.1193(2) 0.70954(12) 0.64115(16) 0.0236(6) Uani 1 1 d . . . . .
C40 C -0.1173(2) 0.76992(13) 0.64586(19) 0.0316(7) Uani 1 1 d . . . . .
H40 H -0.125346 0.791722 0.602923 0.038 Uiso 1 1 calc R U . . .
C41 C -0.1036(2) 0.79790(13) 0.7127(2) 0.0372(8) Uani 1 1 d . . . . .
H41 H -0.099752 0.838134 0.715214 0.045 Uiso 1 1 calc R U . . .
C42 C -0.0956(2) 0.76555(14) 0.77559(19) 0.0337(7) Uani 1 1 d . . . . .
H42 H -0.089575 0.784622 0.820292 0.040 Uiso 1 1 calc R U . . .
C43 C -0.0963(2) 0.70507(13) 0.77459(16) 0.0253(6) Uani 1 1 d . . . . .
C44 C -0.1399(2) 0.67954(14) 0.56701(16) 0.0333(7) Uani 1 1 d . . . . .
H44 H -0.170113 0.706533 0.528386 0.050 Uiso 1 1 calc R U . . .
H44A H -0.185681 0.647668 0.565749 0.050 Uiso 1 1 calc R U . . .
H44B H -0.076902 0.665350 0.559754 0.050 Uiso 1 1 calc R U . . .
C45 C -0.0938(2) 0.67194(15) 0.84422(16) 0.0348(7) Uani 1 1 d . . . . .
H45 H -0.117550 0.633093 0.831667 0.052 Uiso 1 1 calc R U . . .
H45A H -0.137147 0.690719 0.870059 0.052 Uiso 1 1 calc R U . . .
H45B H -0.025214 0.670861 0.875355 0.052 Uiso 1 1 calc R U . . .
C46 C 0.17312(19) 0.59843(11) 0.72017(13) 0.0165(5) Uani 1 1 d . . . . .
C47 C 0.2784(2) 0.58510(11) 0.73940(14) 0.0199(5) Uani 1 1 d . . . . .
C48 C 0.3364(2) 0.59605(12) 0.68937(15) 0.0227(6) Uani 1 1 d . . . . .
H48 H 0.405496 0.587012 0.702711 0.027 Uiso 1 1 calc R U . . .
C49 C 0.2930(2) 0.62003(12) 0.62056(15) 0.0257(6) Uani 1 1 d . . . . .
H49 H 0.332607 0.627033 0.588009 0.031 Uiso 1 1 calc R U . . .
C50 C 0.1903(2) 0.63351(12) 0.60047(15) 0.0262(6) Uani 1 1 d . . . . .
H50 H 0.160188 0.649277 0.554099 0.031 Uiso 1 1 calc R U . . .
C51 C 0.1321(2) 0.62327(12) 0.65042(14) 0.0217(5) Uani 1 1 d . . . . .
H51 H 0.063467 0.633364 0.636748 0.026 Uiso 1 1 calc R U . . .
C52 C 0.3298(2) 0.55732(13) 0.81258(15) 0.0255(6) Uani 1 1 d . . . . .
H52 H 0.399673 0.549057 0.814504 0.038 Uiso 1 1 calc R U . . .
H52A H 0.295329 0.521904 0.817787 0.038 Uiso 1 1 calc R U . . .
H52B H 0.327355 0.583279 0.852107 0.038 Uiso 1 1 calc R U . . .
C53 C 0.1326(2) 0.59751(14) 0.85989(15) 0.0260(6) Uani 1 1 d . . . . .
C54 C 0.1686(2) 0.65030(14) 0.89064(17) 0.0302(6) Uani 1 1 d . . . . .
C55 C 0.1898(2) 0.66122(17) 0.96808(17) 0.0389(8) Uani 1 1 d . . . . .
H55 H 0.211518 0.697649 0.987181 0.047 Uiso 1 1 calc R U . . .
C56 C 0.1777(3) 0.61737(16) 1.0137(2) 0.0429(8) Uani 1 1 d . . . . .
H56 H 0.192394 0.624295 1.064307 0.052 Uiso 1 1 calc R U . . .
C57 C 0.1442(3) 0.56266(16) 0.98702(18) 0.0428(8) Uani 1 1 d . . . . .
H57 H 0.137765 0.533217 1.019386 0.051 Uiso 1 1 calc R U . . .
C58 C 0.1209(2) 0.55285(15) 0.91286(17) 0.0350(7) Uani 1 1 d . . . . .
H58 H 0.096668 0.516494 0.894999 0.042 Uiso 1 1 calc R U . . .
C59 C 0.1837(3) 0.69747(15) 0.84268(17) 0.0378(7) Uani 1 1 d . . . . .
H59 H 0.242092 0.689244 0.824778 0.057 Uiso 1 1 calc R U . . .
H59A H 0.194622 0.733071 0.870222 0.057 Uiso 1 1 calc R U . . .
H59B H 0.124353 0.701119 0.801501 0.057 Uiso 1 1 calc R U . . .
C60 C 0.1357(5) 0.8831(3) 0.3287(5) 0.131(3) Uani 1 1 d . . . . .
H60 H 0.186297 0.912148 0.348064 0.196 Uiso 1 1 calc R U . . .
H60A H 0.150995 0.848763 0.358600 0.196 Uiso 1 1 calc R U . . .
H60B H 0.069702 0.897410 0.329458 0.196 Uiso 1 1 calc R U . . .
C61 C 0.1357(5) 0.8699(3) 0.2559(4) 0.129(3) Uani 1 1 d . . . . .
H61 H 0.205400 0.861068 0.255807 0.155 Uiso 1 1 calc R U . . .
H61A H 0.096279 0.834715 0.241840 0.155 Uiso 1 1 calc R U . . .
O1 O 0.0986(3) 0.91102(13) 0.2009(2) 0.0799(12) Uani 1 1 d . . . . .
C62 C 0.1069(5) 0.9024(4) 0.1313(4) 0.148(4) Uani 1 1 d . . . . .
H62 H 0.080283 0.864139 0.115177 0.177 Uiso 1 1 calc R U . . .
H62A H 0.178807 0.902292 0.132914 0.177 Uiso 1 1 calc R U . . .
C63 C 0.0558(6) 0.9439(3) 0.0762(4) 0.117(3) Uani 1 1 d . . . . .
H63 H -0.013368 0.948654 0.078508 0.176 Uiso 1 1 calc R U . . .
H63A H 0.056248 0.930287 0.027848 0.176 Uiso 1 1 calc R U . . .
H63B H 0.090582 0.980506 0.085508 0.176 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C28 2.003(2) . ?
Au1 C1 2.034(2) . ?
C1 N2 1.346(3) . ?
C1 N1 1.357(3) . ?
N1 C2 1.385(3) . ?
N1 C4 1.445(3) . ?
C2 C3 1.345(4) . ?
C2 H2 0.9300 . ?
C3 N2 1.383(3) . ?
C3 H3 0.9300 . ?
N2 C16 1.445(3) . ?
C4 C9 1.397(4) . ?
C4 C5 1.399(4) . ?
C5 C6 1.397(4) . ?
C5 C10 1.520(4) . ?
C6 C7 1.380(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.400(4) . ?
C8 H8 0.9300 . ?
C9 C13 1.518(4) . ?
C10 C12 1.524(4) . ?
C10 C11 1.533(4) . ?
C10 H10 0.9800 . ?
C11 H11 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C12 H12 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C13 C14 1.529(4) . ?
C13 C15 1.531(4) . ?
C13 H13 0.9800 . ?
C14 H14 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C15 H15 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C16 C21 1.378(4) . ?
C16 C17 1.400(4) . ?
C17 C18 1.389(5) . ?
C17 C22 1.520(6) . ?
C18 C19 1.364(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.405(5) . ?
C20 H20 0.9300 . ?
C21 C25 1.518(5) . ?
C22 C24 1.519(6) . ?
C22 C23 1.536(6) . ?
C22 H22 0.9800 . ?
C23 H23 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C24 H24 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C25 C27 1.517(5) . ?
C25 C26 1.525(5) . ?
C25 H25 0.9800 . ?
C26 H26 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C27 H27 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C28 N3 1.322(3) . ?
C28 B1 1.656(4) . ?
N3 C30 1.441(3) . ?
N3 C29 1.461(3) . ?
C29 N4 1.265(3) . ?
C29 B1 1.696(4) . ?
B1 C53 1.618(4) . ?
B1 C46 1.621(4) . ?
C30 C35 1.393(4) . ?
C30 C31 1.401(4) . ?
C31 C32 1.396(4) . ?
C31 C36 1.507(4) . ?
C32 C33 1.381(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.387(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.393(4) . ?
C34 H34 0.9300 . ?
C35 C37 1.506(4) . ?
C36 H36 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C37 H37 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
N4 C38 1.426(3) . ?
C38 C43 1.403(4) . ?
C38 C39 1.404(4) . ?
C39 C40 1.395(4) . ?
C39 C44 1.510(4) . ?
C40 C41 1.376(5) . ?
C40 H40 0.9300 . ?
C41 C42 1.375(5) . ?
C41 H41 0.9300 . ?
C42 C43 1.395(4) . ?
C42 H42 0.9300 . ?
C43 C45 1.504(4) . ?
C44 H44 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C45 H45 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C46 C51 1.399(4) . ?
C46 C47 1.414(4) . ?
C47 C48 1.400(4) . ?
C47 C52 1.506(4) . ?
C48 C49 1.382(4) . ?
C48 H48 0.9300 . ?
C49 C50 1.381(4) . ?
C49 H49 0.9300 . ?
C50 C51 1.398(4) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 H52 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C53 C54 1.380(4) . ?
C53 C58 1.468(4) . ?
C54 C55 1.424(4) . ?
C54 C59 1.460(5) . ?
C55 C56 1.362(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.388(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.359(4) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 H59 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C60 C61 1.397(9) . ?
C60 H60 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C61 O1 1.392(8) . ?
C61 H61 0.9700 . ?
C61 H61A 0.9700 . ?
O1 C62 1.355(8) . ?
C62 C63 1.444(10) . ?
C62 H62 0.9700 . ?
C62 H62A 0.9700 . ?
C63 H63 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 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
C28 Au1 C1 177.69(10) . . ?
N2 C1 N1 104.4(2) . . ?
N2 C1 Au1 125.75(18) . . ?
N1 C1 Au1 129.82(18) . . ?
C1 N1 C2 110.5(2) . . ?
C1 N1 C4 125.8(2) . . ?
C2 N1 C4 123.6(2) . . ?
C3 C2 N1 107.3(2) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C2 C3 N2 105.9(2) . . ?
C2 C3 H3 127.0 . . ?
N2 C3 H3 127.0 . . ?
C1 N2 C3 111.8(2) . . ?
C1 N2 C16 123.1(2) . . ?
C3 N2 C16 125.1(2) . . ?
C9 C4 C5 123.6(2) . . ?
C9 C4 N1 118.3(2) . . ?
C5 C4 N1 118.0(2) . . ?
C6 C5 C4 117.0(2) . . ?
C6 C5 C10 121.4(2) . . ?
C4 C5 C10 121.5(2) . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 121.5(3) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C8 116.4(2) . . ?
C4 C9 C13 123.6(2) . . ?
C8 C9 C13 120.0(2) . . ?
C5 C10 C12 113.6(2) . . ?
C5 C10 C11 109.8(2) . . ?
C12 C10 C11 109.9(2) . . ?
C5 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C10 C11 H11 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C12 H12 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C13 C14 111.2(2) . . ?
C9 C13 C15 111.0(2) . . ?
C14 C13 C15 111.0(2) . . ?
C9 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C13 C14 H14 109.5 . . ?
C13 C14 H14A 109.5 . . ?
H14 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C15 H15 109.5 . . ?
C13 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C21 C16 C17 124.7(3) . . ?
C21 C16 N2 118.0(2) . . ?
C17 C16 N2 117.3(3) . . ?
C18 C17 C16 116.5(4) . . ?
C18 C17 C22 120.9(3) . . ?
C16 C17 C22 122.5(3) . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 121.5(3) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C16 C21 C20 116.3(3) . . ?
C16 C21 C25 123.0(3) . . ?
C20 C21 C25 120.7(3) . . ?
C24 C22 C17 111.4(3) . . ?
C24 C22 C23 111.0(3) . . ?
C17 C22 C23 111.3(4) . . ?
C24 C22 H22 107.7 . . ?
C17 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
C22 C23 H23 109.5 . . ?
C22 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C24 H24 109.5 . . ?
C22 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C27 C25 C21 112.5(3) . . ?
C27 C25 C26 111.8(3) . . ?
C21 C25 C26 111.8(3) . . ?
C27 C25 H25 106.8 . . ?
C21 C25 H25 106.8 . . ?
C26 C25 H25 106.8 . . ?
C25 C26 H26 109.5 . . ?
C25 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C27 H27 109.5 . . ?
C25 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N3 C28 B1 94.0(2) . . ?
N3 C28 Au1 128.74(18) . . ?
B1 C28 Au1 137.14(18) . . ?
C28 N3 C30 131.6(2) . . ?
C28 N3 C29 99.6(2) . . ?
C30 N3 C29 128.6(2) . . ?
N4 C29 N3 119.5(2) . . ?
N4 C29 B1 152.9(2) . . ?
N3 C29 B1 87.51(18) . . ?
C53 B1 C46 120.8(2) . . ?
C53 B1 C28 113.0(2) . . ?
C46 B1 C28 107.5(2) . . ?
C53 B1 C29 115.6(2) . . ?
C46 B1 C29 113.1(2) . . ?
C28 B1 C29 78.83(18) . . ?
C35 C30 C31 122.3(2) . . ?
C35 C30 N3 118.9(2) . . ?
C31 C30 N3 118.8(2) . . ?
C32 C31 C30 117.6(3) . . ?
C32 C31 C36 121.3(3) . . ?
C30 C31 C36 121.1(3) . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C30 C35 C34 118.1(3) . . ?
C30 C35 C37 120.9(2) . . ?
C34 C35 C37 121.0(2) . . ?
C31 C36 H36 109.5 . . ?
C31 C36 H36A 109.5 . . ?
H36 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C37 H37 109.5 . . ?
C35 C37 H37A 109.5 . . ?
H37 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C29 N4 C38 119.5(2) . . ?
C43 C38 C39 120.6(2) . . ?
C43 C38 N4 121.1(2) . . ?
C39 C38 N4 118.0(2) . . ?
C40 C39 C38 118.6(3) . . ?
C40 C39 C44 120.8(3) . . ?
C38 C39 C44 120.7(2) . . ?
C41 C40 C39 121.4(3) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C42 C41 C40 119.1(3) . . ?
C42 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C41 C42 C43 122.2(3) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C42 C43 C38 117.9(3) . . ?
C42 C43 C45 119.9(3) . . ?
C38 C43 C45 122.2(3) . . ?
C39 C44 H44 109.5 . . ?
C39 C44 H44A 109.5 . . ?
H44 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
H44 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C45 H45 109.5 . . ?
C43 C45 H45A 109.5 . . ?
H45 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C51 C46 C47 116.8(2) . . ?
C51 C46 B1 120.9(2) . . ?
C47 C46 B1 122.2(2) . . ?
C48 C47 C46 120.2(2) . . ?
C48 C47 C52 118.6(2) . . ?
C46 C47 C52 121.2(2) . . ?
C49 C48 C47 121.3(3) . . ?
C49 C48 H48 119.3 . . ?
C47 C48 H48 119.3 . . ?
C50 C49 C48 119.6(2) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C51 119.4(3) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C50 C51 C46 122.6(3) . . ?
C50 C51 H51 118.7 . . ?
C46 C51 H51 118.7 . . ?
C47 C52 H52 109.5 . . ?
C47 C52 H52A 109.5 . . ?
H52 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C54 C53 C58 115.3(3) . . ?
C54 C53 B1 126.7(3) . . ?
C58 C53 B1 118.0(3) . . ?
C53 C54 C55 122.3(3) . . ?
C53 C54 C59 119.6(3) . . ?
C55 C54 C59 118.1(3) . . ?
C56 C55 C54 118.8(3) . . ?
C56 C55 H55 120.6 . . ?
C54 C55 H55 120.6 . . ?
C55 C56 C57 122.2(3) . . ?
C55 C56 H56 118.9 . . ?
C57 C56 H56 118.9 . . ?
C58 C57 C56 118.9(3) . . ?
C58 C57 H57 120.5 . . ?
C56 C57 H57 120.5 . . ?
C57 C58 C53 122.4(3) . . ?
C57 C58 H58 118.8 . . ?
C53 C58 H58 118.8 . . ?
C54 C59 H59 109.5 . . ?
C54 C59 H59A 109.5 . . ?
H59 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C61 C60 H60 109.5 . . ?
C61 C60 H60A 109.5 . . ?
H60 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O1 C61 C60 118.6(4) . . ?
O1 C61 H61 107.7 . . ?
C60 C61 H61 107.7 . . ?
O1 C61 H61A 107.7 . . ?
C60 C61 H61A 107.7 . . ?
H61 C61 H61A 107.1 . . ?
C62 O1 C61 120.4(5) . . ?
O1 C62 C63 116.3(5) . . ?
O1 C62 H62 108.2 . . ?
C63 C62 H62 108.2 . . ?
O1 C62 H62A 108.2 . . ?
C63 C62 H62A 108.2 . . ?
H62 C62 H62A 107.4 . . ?
C62 C63 H63 109.5 . . ?
C62 C63 H63A 109.5 . . ?
H63 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 N1 C2 0.3(3) . . . . ?
Au1 C1 N1 C2 -178.97(18) . . . . ?
N2 C1 N1 C4 179.3(2) . . . . ?
Au1 C1 N1 C4 0.0(4) . . . . ?
C1 N1 C2 C3 -0.3(3) . . . . ?
C4 N1 C2 C3 -179.3(2) . . . . ?
N1 C2 C3 N2 0.1(3) . . . . ?
N1 C1 N2 C3 -0.3(3) . . . . ?
Au1 C1 N2 C3 179.04(18) . . . . ?
N1 C1 N2 C16 179.3(2) . . . . ?
Au1 C1 N2 C16 -1.4(3) . . . . ?
C2 C3 N2 C1 0.2(3) . . . . ?
C2 C3 N2 C16 -179.4(2) . . . . ?
C1 N1 C4 C9 -81.1(3) . . . . ?
C2 N1 C4 C9 97.7(3) . . . . ?
C1 N1 C4 C5 101.7(3) . . . . ?
C2 N1 C4 C5 -79.5(3) . . . . ?
C9 C4 C5 C6 -2.3(4) . . . . ?
N1 C4 C5 C6 174.8(2) . . . . ?
C9 C4 C5 C10 174.5(3) . . . . ?
N1 C4 C5 C10 -8.4(4) . . . . ?
C4 C5 C6 C7 1.5(4) . . . . ?
C10 C5 C6 C7 -175.3(3) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
C6 C7 C8 C9 -2.0(4) . . . . ?
C5 C4 C9 C8 0.9(4) . . . . ?
N1 C4 C9 C8 -176.1(2) . . . . ?
C5 C4 C9 C13 -179.0(3) . . . . ?
N1 C4 C9 C13 4.0(4) . . . . ?
C7 C8 C9 C4 1.2(4) . . . . ?
C7 C8 C9 C13 -178.8(3) . . . . ?
C6 C5 C10 C12 -30.8(4) . . . . ?
C4 C5 C10 C12 152.6(3) . . . . ?
C6 C5 C10 C11 92.8(3) . . . . ?
C4 C5 C10 C11 -83.8(3) . . . . ?
C4 C9 C13 C14 115.9(3) . . . . ?
C8 C9 C13 C14 -64.0(3) . . . . ?
C4 C9 C13 C15 -120.0(3) . . . . ?
C8 C9 C13 C15 60.1(3) . . . . ?
C1 N2 C16 C21 84.6(3) . . . . ?
C3 N2 C16 C21 -95.9(3) . . . . ?
C1 N2 C16 C17 -93.6(3) . . . . ?
C3 N2 C16 C17 86.0(3) . . . . ?
C21 C16 C17 C18 -0.2(5) . . . . ?
N2 C16 C17 C18 177.8(3) . . . . ?
C21 C16 C17 C22 -177.5(3) . . . . ?
N2 C16 C17 C22 0.5(5) . . . . ?
C16 C17 C18 C19 -0.4(5) . . . . ?
C22 C17 C18 C19 177.0(4) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C18 C19 C20 C21 0.6(6) . . . . ?
C17 C16 C21 C20 0.9(5) . . . . ?
N2 C16 C21 C20 -177.1(3) . . . . ?
C17 C16 C21 C25 -179.8(3) . . . . ?
N2 C16 C21 C25 2.2(4) . . . . ?
C19 C20 C21 C16 -1.1(5) . . . . ?
C19 C20 C21 C25 179.6(3) . . . . ?
C18 C17 C22 C24 -67.5(5) . . . . ?
C16 C17 C22 C24 109.7(4) . . . . ?
C18 C17 C22 C23 56.9(5) . . . . ?
C16 C17 C22 C23 -125.8(4) . . . . ?
C16 C21 C25 C27 122.2(4) . . . . ?
C20 C21 C25 C27 -58.6(4) . . . . ?
C16 C21 C25 C26 -111.1(4) . . . . ?
C20 C21 C25 C26 68.2(4) . . . . ?
B1 C28 N3 C30 176.6(2) . . . . ?
Au1 C28 N3 C30 0.0(4) . . . . ?
B1 C28 N3 C29 -0.27(19) . . . . ?
Au1 C28 N3 C29 -176.93(17) . . . . ?
C28 N3 C29 N4 178.2(2) . . . . ?
C30 N3 C29 N4 1.2(4) . . . . ?
C28 N3 C29 B1 0.27(19) . . . . ?
C30 N3 C29 B1 -176.7(2) . . . . ?
N3 C28 B1 C53 113.5(2) . . . . ?
Au1 C28 B1 C53 -70.3(3) . . . . ?
N3 C28 B1 C46 -110.6(2) . . . . ?
Au1 C28 B1 C46 65.5(3) . . . . ?
N3 C28 B1 C29 0.24(17) . . . . ?
Au1 C28 B1 C29 176.4(2) . . . . ?
N4 C29 B1 C53 73.4(5) . . . . ?
N3 C29 B1 C53 -110.6(2) . . . . ?
N4 C29 B1 C46 -71.7(5) . . . . ?
N3 C29 B1 C46 104.2(2) . . . . ?
N4 C29 B1 C28 -176.2(5) . . . . ?
N3 C29 B1 C28 -0.21(15) . . . . ?
C28 N3 C30 C35 -96.2(3) . . . . ?
C29 N3 C30 C35 79.9(3) . . . . ?
C28 N3 C30 C31 85.8(3) . . . . ?
C29 N3 C30 C31 -98.1(3) . . . . ?
C35 C30 C31 C32 0.8(4) . . . . ?
N3 C30 C31 C32 178.8(2) . . . . ?
C35 C30 C31 C36 179.5(3) . . . . ?
N3 C30 C31 C36 -2.6(4) . . . . ?
C30 C31 C32 C33 -1.4(4) . . . . ?
C36 C31 C32 C33 179.9(3) . . . . ?
C31 C32 C33 C34 0.9(5) . . . . ?
C32 C33 C34 C35 0.3(5) . . . . ?
C31 C30 C35 C34 0.3(4) . . . . ?
N3 C30 C35 C34 -177.7(2) . . . . ?
C31 C30 C35 C37 -177.9(3) . . . . ?
N3 C30 C35 C37 4.2(4) . . . . ?
C33 C34 C35 C30 -0.8(4) . . . . ?
C33 C34 C35 C37 177.3(3) . . . . ?
N3 C29 N4 C38 179.8(2) . . . . ?
B1 C29 N4 C38 -4.8(6) . . . . ?
C29 N4 C38 C43 -71.6(3) . . . . ?
C29 N4 C38 C39 114.8(3) . . . . ?
C43 C38 C39 C40 6.3(4) . . . . ?
N4 C38 C39 C40 179.9(2) . . . . ?
C43 C38 C39 C44 -172.5(3) . . . . ?
N4 C38 C39 C44 1.1(4) . . . . ?
C38 C39 C40 C41 -2.1(4) . . . . ?
C44 C39 C40 C41 176.8(3) . . . . ?
C39 C40 C41 C42 -2.5(4) . . . . ?
C40 C41 C42 C43 3.0(4) . . . . ?
C41 C42 C43 C38 1.2(4) . . . . ?
C41 C42 C43 C45 -176.3(3) . . . . ?
C39 C38 C43 C42 -5.9(4) . . . . ?
N4 C38 C43 C42 -179.3(2) . . . . ?
C39 C38 C43 C45 171.5(3) . . . . ?
N4 C38 C43 C45 -1.9(4) . . . . ?
C53 B1 C46 C51 -134.6(3) . . . . ?
C28 B1 C46 C51 93.7(3) . . . . ?
C29 B1 C46 C51 8.6(3) . . . . ?
C53 B1 C46 C47 50.6(3) . . . . ?
C28 B1 C46 C47 -81.1(3) . . . . ?
C29 B1 C46 C47 -166.1(2) . . . . ?
C51 C46 C47 C48 -0.8(4) . . . . ?
B1 C46 C47 C48 174.2(2) . . . . ?
C51 C46 C47 C52 -178.9(2) . . . . ?
B1 C46 C47 C52 -3.9(4) . . . . ?
C46 C47 C48 C49 0.1(4) . . . . ?
C52 C47 C48 C49 178.3(3) . . . . ?
C47 C48 C49 C50 0.0(4) . . . . ?
C48 C49 C50 C51 0.7(4) . . . . ?
C49 C50 C51 C46 -1.5(4) . . . . ?
C47 C46 C51 C50 1.5(4) . . . . ?
B1 C46 C51 C50 -173.5(2) . . . . ?
C46 B1 C53 C54 46.4(4) . . . . ?
C28 B1 C53 C54 175.8(3) . . . . ?
C29 B1 C53 C54 -95.9(3) . . . . ?
C46 B1 C53 C58 -135.0(3) . . . . ?
C28 B1 C53 C58 -5.7(3) . . . . ?
C29 B1 C53 C58 82.6(3) . . . . ?
C58 C53 C54 C55 -1.9(4) . . . . ?
B1 C53 C54 C55 176.6(3) . . . . ?
C58 C53 C54 C59 179.5(3) . . . . ?
B1 C53 C54 C59 -2.0(4) . . . . ?
C53 C54 C55 C56 2.5(5) . . . . ?
C59 C54 C55 C56 -178.9(3) . . . . ?
C54 C55 C56 C57 -0.8(5) . . . . ?
C55 C56 C57 C58 -1.2(6) . . . . ?
C56 C57 C58 C53 1.7(5) . . . . ?
C54 C53 C58 C57 -0.2(5) . . . . ?
B1 C53 C58 C57 -178.9(3) . . . . ?
C60 C61 O1 C62 173.2(7) . . . . ?
C61 O1 C62 C63 173.0(6) . . . . ?

_refine_diff_density_max         1.366
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2020140'
loop_
_audit_author_name
_audit_author_address
'Makoto Yamashita'
;Nagoya University
Japan
;
_audit_update_record             
;
2020-07-30 deposited with the CCDC.	2020-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H60 Au B N2 O'
_chemical_formula_sum            'C54 H60 Au B N2 O'
_chemical_formula_weight         960.81

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   18.4407(4)
_cell_length_b                   23.6412(5)
_cell_length_c                   21.2380(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9258.9(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    18559
_cell_measurement_theta_min      1.9550
_cell_measurement_theta_max      31.8530

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             3920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.217
_shelx_estimated_absorpt_T_min   0.644
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_T_min  0.22494
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.332
_oxdiff_exptl_absorpt_empirical_full_max 2.708
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_reflns_number            63633
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.697
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10630
_reflns_number_gt                8290
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_cell_refinement       
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction        
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0185P)²+8.1253P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10630
_refine_ls_number_parameters     542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0570
_refine_ls_wR_factor_gt          0.0530
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.72816(2) 0.70892(2) 0.74597(2) 0.01162(3) Uani 1 1 d . . . . .
C1 C 0.74373(14) 0.72458(11) 0.65284(12) 0.0118(5) Uani 1 1 d . . . . .
N1 N 0.74084(12) 0.68969(9) 0.60226(10) 0.0130(4) Uani 1 1 d . . . . .
C2 C 0.76384(15) 0.71645(11) 0.54793(12) 0.0176(6) Uani 1 1 d . . . . .
H2 H 0.766636 0.700508 0.506939 0.021 Uiso 1 1 calc R U . . .
C3 C 0.78142(15) 0.76947(11) 0.56467(12) 0.0162(6) Uani 1 1 d . . . . .
H3 H 0.799100 0.798386 0.537661 0.019 Uiso 1 1 calc R U . . .
N2 N 0.76889(12) 0.77404(9) 0.62885(10) 0.0128(4) Uani 1 1 d . . . . .
C4 C 0.71564(16) 0.63146(11) 0.60356(12) 0.0169(6) Uani 1 1 d . . . . .
C5 C 0.64216(16) 0.62136(12) 0.59092(13) 0.0202(6) Uani 1 1 d . . . . .
C6 C 0.61988(18) 0.56489(12) 0.59054(15) 0.0276(7) Uani 1 1 d . . . . .
H6 H 0.570535 0.556174 0.582128 0.033 Uiso 1 1 calc R U . . .
C7 C 0.66821(18) 0.52148(13) 0.60215(16) 0.0311(8) Uani 1 1 d . . . . .
H7 H 0.651782 0.483391 0.601904 0.037 Uiso 1 1 calc R U . . .
C8 C 0.74024(17) 0.53315(12) 0.61412(15) 0.0264(7) Uani 1 1 d . . . . .
H8 H 0.772958 0.502914 0.621930 0.032 Uiso 1 1 calc R U . . .
C9 C 0.76574(17) 0.58883(11) 0.61492(13) 0.0199(6) Uani 1 1 d . . . . .
C10 C 0.58778(16) 0.66840(13) 0.58007(15) 0.0267(7) Uani 1 1 d . . . . .
H10 H 0.614921 0.705020 0.579388 0.032 Uiso 1 1 calc R U . . .
C11 C 0.5497(2) 0.66166(15) 0.51638(18) 0.0438(10) Uani 1 1 d . . . . .
H11 H 0.586067 0.660745 0.482719 0.066 Uiso 1 1 calc R U . . .
H11A H 0.516810 0.693624 0.509595 0.066 Uiso 1 1 calc R U . . .
H11B H 0.521998 0.626305 0.516089 0.066 Uiso 1 1 calc R U . . .
C12 C 0.5330(2) 0.67108(19) 0.6339(2) 0.0502(11) Uani 1 1 d . . . . .
H12 H 0.504638 0.636017 0.634819 0.075 Uiso 1 1 calc R U . . .
H12A H 0.500372 0.703298 0.627399 0.075 Uiso 1 1 calc R U . . .
H12B H 0.558710 0.675636 0.673917 0.075 Uiso 1 1 calc R U . . .
C13 C 0.84547(16) 0.60061(12) 0.62902(14) 0.0211(6) Uani 1 1 d . . . . .
H13 H 0.854135 0.642011 0.622975 0.025 Uiso 1 1 calc R U . . .
C14 C 0.86329(18) 0.58612(14) 0.69724(15) 0.0304(7) Uani 1 1 d . . . . .
H14 H 0.854187 0.545825 0.704612 0.046 Uiso 1 1 calc R U . . .
H14A H 0.832703 0.608700 0.725386 0.046 Uiso 1 1 calc R U . . .
H14B H 0.914437 0.594537 0.705563 0.046 Uiso 1 1 calc R U . . .
C15 C 0.89501(17) 0.56861(13) 0.58352(16) 0.0279(7) Uani 1 1 d . . . . .
H15 H 0.886239 0.527884 0.587458 0.042 Uiso 1 1 calc R U . . .
H15A H 0.945772 0.576817 0.593692 0.042 Uiso 1 1 calc R U . . .
H15B H 0.884765 0.580648 0.540271 0.042 Uiso 1 1 calc R U . . .
C16 C 0.77854(15) 0.82512(11) 0.66543(12) 0.0145(5) Uani 1 1 d . . . . .
C17 C 0.84720(16) 0.83642(12) 0.68980(13) 0.0201(6) Uani 1 1 d . . . . .
C18 C 0.85432(17) 0.88498(12) 0.72704(15) 0.0264(7) Uani 1 1 d . . . . .
H18 H 0.900118 0.893881 0.744963 0.032 Uiso 1 1 calc R U . . .
C19 C 0.79594(17) 0.92014(12) 0.73818(15) 0.0278(7) Uani 1 1 d . . . . .
H19 H 0.801789 0.952776 0.763780 0.033 Uiso 1 1 calc R U . . .
C20 C 0.72913(18) 0.90803(11) 0.71223(14) 0.0239(6) Uani 1 1 d . . . . .
H20 H 0.689383 0.932535 0.720360 0.029 Uiso 1 1 calc R U . . .
C21 C 0.71874(15) 0.86047(11) 0.67426(13) 0.0176(6) Uani 1 1 d . . . . .
C22 C 0.91152(15) 0.79784(12) 0.67985(13) 0.0206(6) Uani 1 1 d . . . . .
H22 H 0.897647 0.769047 0.647533 0.025 Uiso 1 1 calc R U . . .
C23 C 0.97770(17) 0.83020(15) 0.65492(16) 0.0306(8) Uani 1 1 d . . . . .
H23 H 0.965303 0.848473 0.614920 0.046 Uiso 1 1 calc R U . . .
H23A H 1.017913 0.803758 0.648294 0.046 Uiso 1 1 calc R U . . .
H23B H 0.992147 0.859028 0.685607 0.046 Uiso 1 1 calc R U . . .
C24 C 0.92835(17) 0.76634(13) 0.74146(14) 0.0269(6) Uani 1 1 d . . . . .
H24 H 0.935911 0.793822 0.775381 0.040 Uiso 1 1 calc R U . . .
H24A H 0.972291 0.743544 0.736039 0.040 Uiso 1 1 calc R U . . .
H24B H 0.887575 0.741586 0.752241 0.040 Uiso 1 1 calc R U . . .
C25 C 0.64473(16) 0.84792(12) 0.64621(14) 0.0215(6) Uani 1 1 d . . . . .
H25 H 0.651055 0.817439 0.614030 0.026 Uiso 1 1 calc R U . . .
C26 C 0.59271(19) 0.82587(17) 0.69631(19) 0.0444(10) Uani 1 1 d . . . . .
H26 H 0.613968 0.792669 0.716882 0.067 Uiso 1 1 calc R U . . .
H26A H 0.546656 0.815284 0.676530 0.067 Uiso 1 1 calc R U . . .
H26B H 0.584073 0.855466 0.727733 0.067 Uiso 1 1 calc R U . . .
C27 C 0.61240(19) 0.89948(13) 0.61295(17) 0.0342(8) Uani 1 1 d . . . . .
H27 H 0.604702 0.929861 0.643630 0.051 Uiso 1 1 calc R U . . .
H27A H 0.565932 0.889110 0.593760 0.051 Uiso 1 1 calc R U . . .
H27B H 0.645842 0.912512 0.580155 0.051 Uiso 1 1 calc R U . . .
C28 C 0.72386(14) 0.69839(10) 0.84381(12) 0.0133(5) Uani 1 1 d . . . . .
C29 C 0.76318(15) 0.75050(11) 0.86811(12) 0.0149(5) Uani 1 1 d . . . . .
C30 C 0.83561(15) 0.74946(13) 0.88773(13) 0.0200(6) Uani 1 1 d . . . . .
H30 H 0.861157 0.714568 0.888457 0.024 Uiso 1 1 calc R U . . .
C31 C 0.87084(17) 0.79907(13) 0.90626(14) 0.0269(7) Uani 1 1 d . . . . .
H31 H 0.920075 0.797492 0.919307 0.032 Uiso 1 1 calc R U . . .
C32 C 0.83523(19) 0.85007(13) 0.90586(14) 0.0288(8) Uani 1 1 d . . . . .
H32 H 0.859705 0.883725 0.917910 0.035 Uiso 1 1 calc R U . . .
C33 C 0.76259(19) 0.85181(12) 0.88750(14) 0.0291(7) Uani 1 1 d . . . . .
H33 H 0.737188 0.886765 0.887735 0.035 Uiso 1 1 calc R U . . .
C34 C 0.72754(18) 0.80310(12) 0.86905(13) 0.0226(6) Uani 1 1 d . . . . .
H34 H 0.678100 0.805073 0.856670 0.027 Uiso 1 1 calc R U . . .
C35 C 0.64976(15) 0.69279(11) 0.87539(13) 0.0145(5) Uani 1 1 d . . . . .
C36 C 0.64510(17) 0.69453(12) 0.94087(13) 0.0218(6) Uani 1 1 d . . . . .
H36 H 0.688147 0.698459 0.965055 0.026 Uiso 1 1 calc R U . . .
C37 C 0.57889(17) 0.69066(13) 0.97132(14) 0.0258(7) Uani 1 1 d . . . . .
H37 H 0.576758 0.692524 1.015967 0.031 Uiso 1 1 calc R U . . .
C38 C 0.51587(16) 0.68407(13) 0.93679(15) 0.0256(7) Uani 1 1 d . . . . .
H38 H 0.470332 0.681579 0.957525 0.031 Uiso 1 1 calc R U . . .
C39 C 0.51963(16) 0.68114(14) 0.87212(15) 0.0249(7) Uani 1 1 d . . . . .
H39 H 0.476635 0.675601 0.848266 0.030 Uiso 1 1 calc R U . . .
C40 C 0.58603(15) 0.68624(12) 0.84148(13) 0.0195(6) Uani 1 1 d . . . . .
H40 H 0.587725 0.685217 0.796789 0.023 Uiso 1 1 calc R U . . .
O1 O 0.76926(10) 0.64950(7) 0.86263(8) 0.0155(4) Uani 1 1 d . . . . .
B1 B 0.75400(18) 0.59397(13) 0.86036(14) 0.0169(7) Uani 1 1 d . . . . .
C41 C 0.81825(16) 0.55275(11) 0.88079(13) 0.0180(6) Uani 1 1 d . . . . .
C42 C 0.86176(16) 0.55937(12) 0.93482(13) 0.0201(6) Uani 1 1 d . . . . .
C43 C 0.91845(17) 0.52120(13) 0.94590(15) 0.0255(7) Uani 1 1 d . . . . .
H43 H 0.947841 0.525868 0.982271 0.031 Uiso 1 1 calc R U . . .
C44 C 0.93268(17) 0.47700(13) 0.90532(16) 0.0287(7) Uani 1 1 d . . . . .
H44 H 0.971704 0.451840 0.913598 0.034 Uiso 1 1 calc R U . . .
C45 C 0.88984(18) 0.46950(13) 0.85254(15) 0.0289(7) Uani 1 1 d . . . . .
H45 H 0.899236 0.439344 0.824123 0.035 Uiso 1 1 calc R U . . .
C46 C 0.83280(16) 0.50672(12) 0.84165(14) 0.0238(7) Uani 1 1 d . . . . .
H46 H 0.802509 0.500560 0.806119 0.029 Uiso 1 1 calc R U . . .
C47 C 0.84754(18) 0.60548(13) 0.98231(15) 0.0286(7) Uani 1 1 d . . . . .
H47 H 0.856435 0.642423 0.962863 0.043 Uiso 1 1 calc R U . . .
H47A H 0.879931 0.600598 1.018487 0.043 Uiso 1 1 calc R U . . .
H47B H 0.797024 0.603374 0.996438 0.043 Uiso 1 1 calc R U . . .
C48 C 0.67941(16) 0.56602(11) 0.83758(13) 0.0191(6) Uani 1 1 d . . . . .
C49 C 0.63803(17) 0.53411(12) 0.88048(15) 0.0250(7) Uani 1 1 d . . . . .
C50 C 0.57488(17) 0.50819(13) 0.86046(16) 0.0305(7) Uani 1 1 d . . . . .
H50 H 0.547237 0.486549 0.889524 0.037 Uiso 1 1 calc R U . . .
C51 C 0.55117(17) 0.51319(13) 0.79880(18) 0.0328(8) Uani 1 1 d . . . . .
H51 H 0.507685 0.495104 0.785774 0.039 Uiso 1 1 calc R U . . .
C52 C 0.59107(16) 0.54456(12) 0.75649(16) 0.0284(7) Uani 1 1 d . . . . .
H52 H 0.575003 0.548319 0.714194 0.034 Uiso 1 1 calc R U . . .
C53 C 0.65473(16) 0.57064(12) 0.77572(15) 0.0228(6) Uani 1 1 d . . . . .
H53 H 0.682017 0.592040 0.746192 0.027 Uiso 1 1 calc R U . . .
C54 C 0.6613(2) 0.52884(16) 0.94851(16) 0.0384(9) Uani 1 1 d . . . . .
H54 H 0.621679 0.512302 0.973201 0.058 Uiso 1 1 calc R U . . .
H54A H 0.673050 0.566381 0.965176 0.058 Uiso 1 1 calc R U . . .
H54B H 0.704075 0.504415 0.951238 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 C1 2.032(3) . ?
Au1 C28 2.094(3) . ?
C1 N1 1.355(3) . ?
C1 N2 1.357(3) . ?
N1 C2 1.383(3) . ?
N1 C4 1.453(3) . ?
C2 C3 1.343(4) . ?
C2 H2 0.9500 . ?
C3 N2 1.387(3) . ?
C3 H3 0.9500 . ?
N2 C16 1.447(3) . ?
C4 C9 1.388(4) . ?
C4 C5 1.402(4) . ?
C5 C6 1.397(4) . ?
C5 C10 1.515(4) . ?
C6 C7 1.382(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.398(4) . ?
C8 H8 0.9500 . ?
C9 C13 1.526(4) . ?
C10 C12 1.527(5) . ?
C10 C11 1.532(4) . ?
C10 H10 1.0000 . ?
C11 H11 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 H12 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.525(4) . ?
C13 C15 1.530(4) . ?
C13 H13 1.0000 . ?
C14 H14 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C15 H15 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.394(4) . ?
C16 C21 1.396(4) . ?
C17 C18 1.400(4) . ?
C17 C22 1.511(4) . ?
C18 C19 1.381(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.397(4) . ?
C20 H20 0.9500 . ?
C21 C25 1.518(4) . ?
C22 C23 1.534(4) . ?
C22 C24 1.537(4) . ?
C22 H22 1.0000 . ?
C23 H23 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 H24 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 C26 1.524(4) . ?
C25 C27 1.530(4) . ?
C25 H25 1.0000 . ?
C26 H26 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 O1 1.482(3) . ?
C28 C29 1.520(4) . ?
C28 C35 1.528(4) . ?
C29 C30 1.399(4) . ?
C29 C34 1.407(4) . ?
C30 C31 1.397(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.387(4) . ?
C35 C36 1.394(4) . ?
C36 C37 1.385(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.377(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
O1 B1 1.343(4) . ?
B1 C41 1.594(4) . ?
B1 C48 1.601(4) . ?
C41 C46 1.395(4) . ?
C41 C42 1.409(4) . ?
C42 C43 1.401(4) . ?
C42 C47 1.508(4) . ?
C43 C44 1.380(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.383(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C48 C53 1.395(4) . ?
C48 C49 1.408(4) . ?
C49 C50 1.383(4) . ?
C49 C54 1.512(5) . ?
C50 C51 1.386(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.378(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.387(4) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 H54 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 C28 172.97(11) . . ?
N1 C1 N2 103.9(2) . . ?
N1 C1 Au1 130.91(19) . . ?
N2 C1 Au1 124.79(18) . . ?
C1 N1 C2 111.8(2) . . ?
C1 N1 C4 125.0(2) . . ?
C2 N1 C4 123.2(2) . . ?
C3 C2 N1 106.3(2) . . ?
C3 C2 H2 126.9 . . ?
N1 C2 H2 126.9 . . ?
C2 C3 N2 107.0(2) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C1 N2 C3 111.0(2) . . ?
C1 N2 C16 124.0(2) . . ?
C3 N2 C16 124.9(2) . . ?
C9 C4 C5 123.6(3) . . ?
C9 C4 N1 118.6(2) . . ?
C5 C4 N1 117.8(2) . . ?
C6 C5 C4 116.6(3) . . ?
C6 C5 C10 120.4(3) . . ?
C4 C5 C10 122.9(2) . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C4 C9 C8 117.2(3) . . ?
C4 C9 C13 122.9(2) . . ?
C8 C9 C13 119.9(3) . . ?
C5 C10 C12 110.8(3) . . ?
C5 C10 C11 111.2(3) . . ?
C12 C10 C11 111.2(3) . . ?
C5 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C10 C11 H11 109.5 . . ?
C10 C11 H11A 109.5 . . ?
H11 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C12 H12 109.5 . . ?
C10 C12 H12A 109.5 . . ?
H12 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C14 C13 C9 110.7(2) . . ?
C14 C13 C15 111.1(2) . . ?
C9 C13 C15 111.2(2) . . ?
C14 C13 H13 107.9 . . ?
C9 C13 H13 107.9 . . ?
C15 C13 H13 107.9 . . ?
C13 C14 H14 109.5 . . ?
C13 C14 H14A 109.5 . . ?
H14 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C15 H15 109.5 . . ?
C13 C15 H15A 109.5 . . ?
H15 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C17 C16 C21 123.6(2) . . ?
C17 C16 N2 118.1(2) . . ?
C21 C16 N2 118.3(2) . . ?
C16 C17 C18 116.9(3) . . ?
C16 C17 C22 123.1(2) . . ?
C18 C17 C22 120.0(3) . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 121.3(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 116.8(3) . . ?
C16 C21 C25 122.7(2) . . ?
C20 C21 C25 120.5(3) . . ?
C17 C22 C23 111.8(2) . . ?
C17 C22 C24 109.4(2) . . ?
C23 C22 C24 112.0(2) . . ?
C17 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C22 C23 H23 109.5 . . ?
C22 C23 H23A 109.5 . . ?
H23 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C24 H24 109.5 . . ?
C22 C24 H24A 109.5 . . ?
H24 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C25 C26 111.0(3) . . ?
C21 C25 C27 112.1(2) . . ?
C26 C25 C27 110.5(3) . . ?
C21 C25 H25 107.7 . . ?
C26 C25 H25 107.7 . . ?
C27 C25 H25 107.7 . . ?
C25 C26 H26 109.5 . . ?
C25 C26 H26A 109.5 . . ?
H26 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C27 H27 109.5 . . ?
C25 C27 H27A 109.5 . . ?
H27 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O1 C28 C29 105.7(2) . . ?
O1 C28 C35 108.6(2) . . ?
C29 C28 C35 110.4(2) . . ?
O1 C28 Au1 109.80(15) . . ?
C29 C28 Au1 102.86(16) . . ?
C35 C28 Au1 118.66(18) . . ?
C30 C29 C34 117.2(3) . . ?
C30 C29 C28 122.8(2) . . ?
C34 C29 C28 119.9(3) . . ?
C31 C30 C29 120.8(3) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 120.9(3) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 119.1(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C29 121.6(3) . . ?
C33 C34 H34 119.2 . . ?
C29 C34 H34 119.2 . . ?
C40 C35 C36 118.0(3) . . ?
C40 C35 C28 122.7(2) . . ?
C36 C35 C28 119.4(2) . . ?
C37 C36 C35 121.2(3) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 120.4(3) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C35 C40 C39 120.8(3) . . ?
C35 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
B1 O1 C28 129.4(2) . . ?
O1 B1 C41 115.6(3) . . ?
O1 B1 C48 126.5(3) . . ?
C41 B1 C48 117.9(2) . . ?
C46 C41 C42 117.5(3) . . ?
C46 C41 B1 117.2(2) . . ?
C42 C41 B1 125.2(2) . . ?
C43 C42 C41 119.4(3) . . ?
C43 C42 C47 118.9(3) . . ?
C41 C42 C47 121.7(3) . . ?
C44 C43 C42 121.7(3) . . ?
C44 C43 H43 119.2 . . ?
C42 C43 H43 119.2 . . ?
C43 C44 C45 119.7(3) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 119.1(3) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C45 C46 C41 122.7(3) . . ?
C45 C46 H46 118.7 . . ?
C41 C46 H46 118.7 . . ?
C42 C47 H47 109.5 . . ?
C42 C47 H47A 109.5 . . ?
H47 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C53 C48 C49 118.3(3) . . ?
C53 C48 B1 122.2(3) . . ?
C49 C48 B1 119.4(3) . . ?
C50 C49 C48 119.7(3) . . ?
C50 C49 C54 119.7(3) . . ?
C48 C49 C54 120.6(3) . . ?
C49 C50 C51 121.2(3) . . ?
C49 C50 H50 119.4 . . ?
C51 C50 H50 119.4 . . ?
C52 C51 C50 119.6(3) . . ?
C52 C51 H51 120.2 . . ?
C50 C51 H51 120.2 . . ?
C51 C52 C53 119.9(3) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C48 121.2(3) . . ?
C52 C53 H53 119.4 . . ?
C48 C53 H53 119.4 . . ?
C49 C54 H54 109.5 . . ?
C49 C54 H54A 109.5 . . ?
H54 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 N1 C2 0.2(3) . . . . ?
Au1 C1 N1 C2 -172.5(2) . . . . ?
N2 C1 N1 C4 -178.7(2) . . . . ?
Au1 C1 N1 C4 8.5(4) . . . . ?
C1 N1 C2 C3 -0.2(3) . . . . ?
C4 N1 C2 C3 178.8(2) . . . . ?
N1 C2 C3 N2 0.1(3) . . . . ?
N1 C1 N2 C3 -0.2(3) . . . . ?
Au1 C1 N2 C3 173.13(18) . . . . ?
N1 C1 N2 C16 177.6(2) . . . . ?
Au1 C1 N2 C16 -9.0(4) . . . . ?
C2 C3 N2 C1 0.1(3) . . . . ?
C2 C3 N2 C16 -177.7(2) . . . . ?
C1 N1 C4 C9 -90.3(3) . . . . ?
C2 N1 C4 C9 90.9(3) . . . . ?
C1 N1 C4 C5 92.0(3) . . . . ?
C2 N1 C4 C5 -86.8(3) . . . . ?
C9 C4 C5 C6 0.5(4) . . . . ?
N1 C4 C5 C6 178.1(3) . . . . ?
C9 C4 C5 C10 178.6(3) . . . . ?
N1 C4 C5 C10 -3.8(4) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C10 C5 C6 C7 -178.1(3) . . . . ?
C5 C6 C7 C8 -0.4(5) . . . . ?
C6 C7 C8 C9 0.2(5) . . . . ?
C5 C4 C9 C8 -0.7(4) . . . . ?
N1 C4 C9 C8 -178.2(2) . . . . ?
C5 C4 C9 C13 -179.6(3) . . . . ?
N1 C4 C9 C13 2.8(4) . . . . ?
C7 C8 C9 C4 0.3(4) . . . . ?
C7 C8 C9 C13 179.3(3) . . . . ?
C6 C5 C10 C12 65.8(4) . . . . ?
C4 C5 C10 C12 -112.2(3) . . . . ?
C6 C5 C10 C11 -58.4(4) . . . . ?
C4 C5 C10 C11 123.6(3) . . . . ?
C4 C9 C13 C14 110.9(3) . . . . ?
C8 C9 C13 C14 -68.0(4) . . . . ?
C4 C9 C13 C15 -125.1(3) . . . . ?
C8 C9 C13 C15 56.0(4) . . . . ?
C1 N2 C16 C17 95.7(3) . . . . ?
C3 N2 C16 C17 -86.8(3) . . . . ?
C1 N2 C16 C21 -84.5(3) . . . . ?
C3 N2 C16 C21 93.1(3) . . . . ?
C21 C16 C17 C18 2.6(4) . . . . ?
N2 C16 C17 C18 -177.6(2) . . . . ?
C21 C16 C17 C22 -179.9(2) . . . . ?
N2 C16 C17 C22 -0.1(4) . . . . ?
C16 C17 C18 C19 -0.8(4) . . . . ?
C22 C17 C18 C19 -178.3(3) . . . . ?
C17 C18 C19 C20 -0.4(5) . . . . ?
C18 C19 C20 C21 -0.2(5) . . . . ?
C17 C16 C21 C20 -3.1(4) . . . . ?
N2 C16 C21 C20 177.1(2) . . . . ?
C17 C16 C21 C25 178.8(3) . . . . ?
N2 C16 C21 C25 -1.0(4) . . . . ?
C19 C20 C21 C16 1.8(4) . . . . ?
C19 C20 C21 C25 180.0(3) . . . . ?
C16 C17 C22 C23 128.8(3) . . . . ?
C18 C17 C22 C23 -53.8(4) . . . . ?
C16 C17 C22 C24 -106.6(3) . . . . ?
C18 C17 C22 C24 70.8(3) . . . . ?
C16 C21 C25 C26 104.2(3) . . . . ?
C20 C21 C25 C26 -73.9(3) . . . . ?
C16 C21 C25 C27 -131.8(3) . . . . ?
C20 C21 C25 C27 50.1(4) . . . . ?
O1 C28 C29 C30 15.3(3) . . . . ?
C35 C28 C29 C30 132.6(3) . . . . ?
Au1 C28 C29 C30 -99.9(2) . . . . ?
O1 C28 C29 C34 -167.4(2) . . . . ?
C35 C28 C29 C34 -50.1(3) . . . . ?
Au1 C28 C29 C34 77.4(3) . . . . ?
C34 C29 C30 C31 -1.2(4) . . . . ?
C28 C29 C30 C31 176.2(2) . . . . ?
C29 C30 C31 C32 0.2(4) . . . . ?
C30 C31 C32 C33 0.9(5) . . . . ?
C31 C32 C33 C34 -1.1(5) . . . . ?
C32 C33 C34 C29 0.1(4) . . . . ?
C30 C29 C34 C33 1.0(4) . . . . ?
C28 C29 C34 C33 -176.4(3) . . . . ?
O1 C28 C35 C40 -116.8(3) . . . . ?
C29 C28 C35 C40 127.8(3) . . . . ?
Au1 C28 C35 C40 9.5(3) . . . . ?
O1 C28 C35 C36 63.6(3) . . . . ?
C29 C28 C35 C36 -51.9(3) . . . . ?
Au1 C28 C35 C36 -170.2(2) . . . . ?
C40 C35 C36 C37 -0.9(4) . . . . ?
C28 C35 C36 C37 178.8(3) . . . . ?
C35 C36 C37 C38 1.0(5) . . . . ?
C36 C37 C38 C39 0.3(5) . . . . ?
C37 C38 C39 C40 -1.7(5) . . . . ?
C36 C35 C40 C39 -0.5(4) . . . . ?
C28 C35 C40 C39 179.8(3) . . . . ?
C38 C39 C40 C35 1.8(5) . . . . ?
C29 C28 O1 B1 169.7(3) . . . . ?
C35 C28 O1 B1 51.2(3) . . . . ?
Au1 C28 O1 B1 -80.0(3) . . . . ?
C28 O1 B1 C41 176.4(2) . . . . ?
C28 O1 B1 C48 -1.8(4) . . . . ?
O1 B1 C41 C46 -132.9(3) . . . . ?
C48 B1 C41 C46 45.5(4) . . . . ?
O1 B1 C41 C42 46.6(4) . . . . ?
C48 B1 C41 C42 -135.1(3) . . . . ?
C46 C41 C42 C43 2.0(4) . . . . ?
B1 C41 C42 C43 -177.4(3) . . . . ?
C46 C41 C42 C47 -176.1(3) . . . . ?
B1 C41 C42 C47 4.5(4) . . . . ?
C41 C42 C43 C44 -0.3(5) . . . . ?
C47 C42 C43 C44 177.8(3) . . . . ?
C42 C43 C44 C45 -0.6(5) . . . . ?
C43 C44 C45 C46 -0.3(5) . . . . ?
C44 C45 C46 C41 2.2(5) . . . . ?
C42 C41 C46 C45 -3.0(4) . . . . ?
B1 C41 C46 C45 176.5(3) . . . . ?
O1 B1 C48 C53 64.7(4) . . . . ?
C41 B1 C48 C53 -113.4(3) . . . . ?
O1 B1 C48 C49 -117.4(3) . . . . ?
C41 B1 C48 C49 64.5(3) . . . . ?
C53 C48 C49 C50 0.3(4) . . . . ?
B1 C48 C49 C50 -177.7(3) . . . . ?
C53 C48 C49 C54 -178.5(3) . . . . ?
B1 C48 C49 C54 3.5(4) . . . . ?
C48 C49 C50 C51 -0.3(5) . . . . ?
C54 C49 C50 C51 178.6(3) . . . . ?
C49 C50 C51 C52 0.0(5) . . . . ?
C50 C51 C52 C53 0.3(5) . . . . ?
C51 C52 C53 C48 -0.3(4) . . . . ?
C49 C48 C53 C52 0.0(4) . . . . ?
B1 C48 C53 C52 177.9(3) . . . . ?

_refine_diff_density_max         1.362
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.093

