#------------------------------------------------------------------------------
#$Date: 2020-07-06 04:49:20 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253790 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126403.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126403
loop_
_publ_author_name
'Wang, Jiwei'
'Zhan, Licheng'
'Wang, Gendi'
'Wei, Yin'
'Shi, Min'
'Zhang, Jun'
_publ_section_title
;
 Pd-Promoted cross coupling of iodobenzene with vinylgold via an
 unprecedented phenyl transmetalation from Pd to Au.
;
_journal_issue                   46
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6213
_journal_page_last               6216
_journal_paper_doi               10.1039/d0cc02645j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C48 H58 Au N3'
_chemical_formula_sum            'C48 H58 Au N3'
_chemical_formula_weight         873.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-06-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2019-06-26 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.768(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7970(12)
_cell_length_b                   16.6498(18)
_cell_length_c                   24.697(3)
_cell_measurement_reflns_used    6470
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      25.008
_cell_measurement_theta_min      2.337
_cell_volume                     4417.2(9)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      301.47
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_av_unetI/netI     0.0957
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43661
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.447
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.364
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5182
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1459 before and 0.0872 after correction. The Ratio of minimum to maximum transmission is 0.6945. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00072(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/8 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         8678
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0221P)²+6.7170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1146
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5425
_reflns_number_total             8678
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02645j2.cif
_cod_data_source_block           mo_d8v17144_0m
_cod_depositor_comments
'Adding full bibliography for 7126403--7126408.cif.'
_cod_original_cell_volume        4417.2(8)
_cod_database_code               7126403
_shelx_shelxl_version_number     2014/8
_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.
;
_shelx_estimated_absorpt_t_max   0.936
_shelx_estimated_absorpt_t_min   0.688
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C26 \\sim C27 \\sim C28: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
3.a Ternary CH refined with riding coordinates:
 C11(H11), C14(H14), C23(H23), C26(H26), C43(H43), C46(H46)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C19(H19), C20(H20), C21(H21),
 C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C39(H39), C40(H40), C41(H41)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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'
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 0.44170(3) 0.26373(2) 0.49602(2) 0.05093(13) Uani 1 1 d . . . . .
N1 N 0.4284(5) 0.1969(3) 0.6089(2) 0.0452(14) Uani 1 1 d . . . . .
N2 N 0.3919(5) 0.3233(3) 0.6085(2) 0.0431(14) Uani 1 1 d . . . . .
N3 N 0.7380(7) 0.2988(4) 0.2729(3) 0.0709(19) Uani 1 1 d . . . . .
C1 C 0.4223(6) 0.2623(4) 0.5765(3) 0.0416(16) Uani 1 1 d . . . . .
C2 C 0.4476(7) 0.2605(4) 0.4149(3) 0.0493(19) Uani 1 1 d . . . . .
C3 C 0.3790(7) 0.2958(4) 0.6604(3) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.3585 0.3263 0.6897 0.066 Uiso 1 1 calc R . . . .
C4 C 0.4015(7) 0.2175(4) 0.6603(3) 0.058(2) Uani 1 1 d . . . . .
H4 H 0.3995 0.1828 0.6897 0.069 Uiso 1 1 calc R . . . .
C5 C 0.3689(7) 0.4056(4) 0.5910(3) 0.0502(19) Uani 1 1 d . . . . .
C6 C 0.2515(8) 0.4254(5) 0.5658(3) 0.062(2) Uani 1 1 d . . . . .
C7 C 0.2330(10) 0.5056(6) 0.5524(4) 0.087(3) Uani 1 1 d . . . . .
H7 H 0.1553 0.5218 0.5365 0.105 Uiso 1 1 calc R . . . .
C8 C 0.3237(14) 0.5611(6) 0.5618(5) 0.111(4) Uani 1 1 d . . . . .
H8 H 0.3082 0.6144 0.5522 0.133 Uiso 1 1 calc R . . . .
C9 C 0.4361(11) 0.5393(5) 0.5850(4) 0.088(3) Uani 1 1 d . . . . .
H9 H 0.4980 0.5782 0.5900 0.106 Uiso 1 1 calc R . . . .
C10 C 0.4646(9) 0.4613(5) 0.6019(3) 0.063(2) Uani 1 1 d . . . . .
C11 C 0.5903(8) 0.4390(5) 0.6289(4) 0.076(3) Uani 1 1 d . . . . .
H11 H 0.5865 0.3830 0.6409 0.091 Uiso 1 1 calc R . . . .
C12 C 0.6879(10) 0.4447(8) 0.5906(5) 0.153(5) Uani 1 1 d . . . . .
H12A H 0.6721 0.4054 0.5623 0.230 Uiso 1 1 calc GR . . . .
H12B H 0.7681 0.4350 0.6100 0.230 Uiso 1 1 calc GR . . . .
H12C H 0.6865 0.4974 0.5748 0.230 Uiso 1 1 calc GR . . . .
C13 C 0.6268(10) 0.4904(6) 0.6784(4) 0.120(4) Uani 1 1 d . . . . .
H13A H 0.6333 0.5454 0.6675 0.179 Uiso 1 1 calc GR . . . .
H13B H 0.7056 0.4725 0.6957 0.179 Uiso 1 1 calc GR . . . .
H13C H 0.5647 0.4857 0.7035 0.179 Uiso 1 1 calc GR . . . .
C14 C 0.1492(9) 0.3646(5) 0.5544(4) 0.082(3) Uani 1 1 d . . . . .
H14 H 0.1816 0.3126 0.5678 0.099 Uiso 1 1 calc R . . . .
C15 C 0.1108(10) 0.3559(7) 0.4940(5) 0.129(4) Uani 1 1 d . . . . .
H15A H 0.0879 0.4076 0.4789 0.194 Uiso 1 1 calc GR . . . .
H15B H 0.0410 0.3201 0.4885 0.194 Uiso 1 1 calc GR . . . .
H15C H 0.1791 0.3347 0.4765 0.194 Uiso 1 1 calc GR . . . .
C16 C 0.0349(11) 0.3833(8) 0.5832(5) 0.157(5) Uani 1 1 d . . . . .
H16A H 0.0531 0.3738 0.6215 0.235 Uiso 1 1 calc GR . . . .
H16B H -0.0326 0.3494 0.5691 0.235 Uiso 1 1 calc GR . . . .
H16C H 0.0120 0.4385 0.5772 0.235 Uiso 1 1 calc GR . . . .
C17 C 0.4439(7) 0.1145(4) 0.5917(3) 0.0457(18) Uani 1 1 d . . . . .
C18 C 0.5604(8) 0.0789(5) 0.6022(3) 0.062(2) Uani 1 1 d . . . . .
C19 C 0.5678(10) -0.0010(5) 0.5884(4) 0.082(3) Uani 1 1 d . . . . .
H19 H 0.6435 -0.0276 0.5957 0.098 Uiso 1 1 calc R . . . .
C20 C 0.4680(11) -0.0424(5) 0.5645(4) 0.087(3) Uani 1 1 d . . . . .
H20 H 0.4766 -0.0961 0.5553 0.105 Uiso 1 1 calc R . . . .
C21 C 0.3552(9) -0.0053(5) 0.5540(4) 0.073(3) Uani 1 1 d . . . . .
H21 H 0.2879 -0.0343 0.5376 0.087 Uiso 1 1 calc R . . . .
C22 C 0.3393(8) 0.0747(4) 0.5671(3) 0.057(2) Uani 1 1 d . . . . .
C23 C 0.2137(7) 0.1141(5) 0.5562(4) 0.073(3) Uani 1 1 d . . . . .
H23 H 0.2257 0.1716 0.5633 0.088 Uiso 1 1 calc R . . . .
C24 C 0.1594(11) 0.1057(8) 0.4977(5) 0.148(5) Uani 1 1 d . . . . .
H24A H 0.2156 0.1286 0.4742 0.223 Uiso 1 1 calc GR . . . .
H24B H 0.0810 0.1333 0.4926 0.223 Uiso 1 1 calc GR . . . .
H24C H 0.1471 0.0499 0.4891 0.223 Uiso 1 1 calc GR . . . .
C25 C 0.1241(10) 0.0848(8) 0.5933(5) 0.139(5) Uani 1 1 d . . . . .
H25A H 0.1181 0.0274 0.5908 0.208 Uiso 1 1 calc GR . . . .
H25B H 0.0439 0.1082 0.5831 0.208 Uiso 1 1 calc GR . . . .
H25C H 0.1523 0.0999 0.6300 0.208 Uiso 1 1 calc GR . . . .
C26 C 0.6729(9) 0.1243(6) 0.6267(4) 0.096(3) Uani 1 1 d . U . . .
H26 H 0.6436 0.1745 0.6418 0.115 Uiso 1 1 calc R . . . .
C27 C 0.7466(12) 0.0790(8) 0.6727(5) 0.173(5) Uani 1 1 d . U . . .
H27A H 0.6966 0.0727 0.7024 0.260 Uiso 1 1 calc GR . . . .
H27B H 0.8206 0.1087 0.6848 0.260 Uiso 1 1 calc GR . . . .
H27C H 0.7693 0.0271 0.6599 0.260 Uiso 1 1 calc GR . . . .
C28 C 0.7549(10) 0.1460(8) 0.5825(5) 0.148(5) Uani 1 1 d . U . . .
H28A H 0.7756 0.0982 0.5636 0.222 Uiso 1 1 calc GR . . . .
H28B H 0.8298 0.1710 0.5986 0.222 Uiso 1 1 calc GR . . . .
H28C H 0.7112 0.1825 0.5572 0.222 Uiso 1 1 calc GR . . . .
C29 C 0.4476(8) 0.2544(4) 0.3704(4) 0.067(2) Uani 1 1 d . . . . .
C30 C 0.4342(8) 0.2436(5) 0.3094(4) 0.069(2) Uani 1 1 d . . . . .
C31 C 0.3207(9) 0.2139(7) 0.2851(4) 0.106(4) Uani 1 1 d . . . . .
H31 H 0.2569 0.2035 0.3068 0.127 Uiso 1 1 calc R . . . .
C32 C 0.3012(11) 0.1999(8) 0.2311(5) 0.123(4) Uani 1 1 d . . . . .
H32 H 0.2247 0.1809 0.2156 0.147 Uiso 1 1 calc R . . . .
C33 C 0.3962(12) 0.2141(8) 0.1996(4) 0.119(4) Uani 1 1 d . . . . .
H33 H 0.3842 0.2030 0.1625 0.143 Uiso 1 1 calc R . . . .
C34 C 0.5089(9) 0.2445(6) 0.2214(4) 0.088(3) Uani 1 1 d . . . . .
H34 H 0.5716 0.2547 0.1991 0.106 Uiso 1 1 calc R . . . .
C35 C 0.5283(8) 0.2595(5) 0.2761(3) 0.063(2) Uani 1 1 d . . . . .
C36 C 0.6482(8) 0.2895(5) 0.3002(3) 0.066(2) Uani 1 1 d . . . . .
H36 H 0.6579 0.3020 0.3371 0.079 Uiso 1 1 calc R . . . .
C37 C 0.8555(8) 0.3258(5) 0.2990(3) 0.068(2) Uani 1 1 d . . . . .
C38 C 0.9308(9) 0.2727(6) 0.3317(4) 0.076(2) Uani 1 1 d . . . . .
C39 C 1.0473(10) 0.3014(7) 0.3535(4) 0.101(3) Uani 1 1 d . . . . .
H39 H 1.0997 0.2678 0.3754 0.121 Uiso 1 1 calc R . . . .
C40 C 1.0856(10) 0.3767(8) 0.3434(5) 0.110(4) Uani 1 1 d . . . . .
H40 H 1.1629 0.3943 0.3590 0.132 Uiso 1 1 calc R . . . .
C41 C 1.0113(11) 0.4278(7) 0.3103(5) 0.100(3) Uani 1 1 d . . . . .
H41 H 1.0395 0.4794 0.3040 0.120 Uiso 1 1 calc R . . . .
C42 C 0.8977(10) 0.4046(5) 0.2866(4) 0.074(3) Uani 1 1 d . . . . .
C43 C 0.8145(10) 0.4593(6) 0.2505(4) 0.091(3) Uani 1 1 d . . . . .
H43 H 0.7629 0.4253 0.2249 0.109 Uiso 1 1 calc R . . . .
C44 C 0.8854(11) 0.5177(6) 0.2168(4) 0.125(4) Uani 1 1 d . . . . .
H44A H 0.9273 0.5571 0.2404 0.188 Uiso 1 1 calc GR . . . .
H44B H 0.8278 0.5440 0.1904 0.188 Uiso 1 1 calc GR . . . .
H44C H 0.9455 0.4885 0.1984 0.188 Uiso 1 1 calc GR . . . .
C45 C 0.7279(11) 0.5054(7) 0.2837(5) 0.142(5) Uani 1 1 d . . . . .
H45A H 0.6801 0.4682 0.3028 0.213 Uiso 1 1 calc GR . . . .
H45B H 0.6728 0.5379 0.2599 0.213 Uiso 1 1 calc GR . . . .
H45C H 0.7758 0.5392 0.3093 0.213 Uiso 1 1 calc GR . . . .
C46 C 0.8898(9) 0.1877(6) 0.3432(4) 0.093(3) Uani 1 1 d . . . . .
H46 H 0.8191 0.1747 0.3166 0.112 Uiso 1 1 calc R . . . .
C47 C 0.9943(11) 0.1276(7) 0.3352(5) 0.137(5) Uani 1 1 d . . . . .
H47A H 1.0190 0.1331 0.2991 0.206 Uiso 1 1 calc GR . . . .
H47B H 0.9648 0.0739 0.3401 0.206 Uiso 1 1 calc GR . . . .
H47C H 1.0644 0.1381 0.3613 0.206 Uiso 1 1 calc GR . . . .
C48 C 0.8460(10) 0.1805(7) 0.3993(5) 0.135(5) Uani 1 1 d . . . . .
H48A H 0.9147 0.1903 0.4264 0.203 Uiso 1 1 calc GR . . . .
H48B H 0.8140 0.1275 0.4040 0.203 Uiso 1 1 calc GR . . . .
H48C H 0.7817 0.2193 0.4032 0.203 Uiso 1 1 calc GR . . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Au1 C1 175.3(3) . . ?
C1 N1 C4 110.2(5) . . ?
C1 N1 C17 126.1(6) . . ?
C4 N1 C17 123.2(6) . . ?
C1 N2 C3 110.4(5) . . ?
C1 N2 C5 125.5(6) . . ?
C3 N2 C5 124.0(6) . . ?
C36 N3 C37 119.7(7) . . ?
N1 C1 Au1 126.2(5) . . ?
N2 C1 Au1 128.6(5) . . ?
N2 C1 N1 105.1(5) . . ?
C29 C2 Au1 175.8(7) . . ?
N2 C3 H3 126.6 . . ?
C4 C3 N2 106.8(6) . . ?
C4 C3 H3 126.6 . . ?
N1 C4 H4 126.2 . . ?
C3 C4 N1 107.5(6) . . ?
C3 C4 H4 126.2 . . ?
C6 C5 N2 118.5(6) . . ?
C10 C5 N2 118.1(7) . . ?
C10 C5 C6 123.4(7) . . ?
C5 C6 C14 122.8(7) . . ?
C7 C6 C5 116.0(8) . . ?
C7 C6 C14 121.2(8) . . ?
C6 C7 H7 118.9 . . ?
C8 C7 C6 122.3(10) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(9) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 118.5 . . ?
C8 C9 C10 123.1(10) . . ?
C10 C9 H9 118.5 . . ?
C5 C10 C11 122.7(7) . . ?
C9 C10 C5 115.3(8) . . ?
C9 C10 C11 122.0(8) . . ?
C10 C11 H11 107.9 . . ?
C10 C11 C13 111.8(8) . . ?
C12 C11 C10 111.7(9) . . ?
C12 C11 H11 107.9 . . ?
C12 C11 C13 109.5(9) . . ?
C13 C11 H11 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 H14 107.6 . . ?
C6 C14 C15 111.9(9) . . ?
C6 C14 C16 113.0(8) . . ?
C15 C14 H14 107.6 . . ?
C15 C14 C16 109.1(9) . . ?
C16 C14 H14 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N1 118.5(7) . . ?
C18 C17 C22 123.8(7) . . ?
C22 C17 N1 117.7(6) . . ?
C17 C18 C26 122.6(7) . . ?
C19 C18 C17 116.1(8) . . ?
C19 C18 C26 121.3(8) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.1(9) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(9) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.4 . . ?
C20 C21 C22 121.3(8) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C23 123.1(7) . . ?
C21 C22 C17 116.4(7) . . ?
C21 C22 C23 120.5(8) . . ?
C22 C23 H23 107.1 . . ?
C22 C23 C24 112.8(8) . . ?
C24 C23 H23 107.1 . . ?
C25 C23 C22 112.2(8) . . ?
C25 C23 H23 107.1 . . ?
C25 C23 C24 110.3(9) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 H26 107.7 . . ?
C18 C26 C27 113.1(9) . . ?
C18 C26 C28 109.5(9) . . ?
C27 C26 H26 107.7 . . ?
C28 C26 H26 107.7 . . ?
C28 C26 C27 110.8(10) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2 C29 C30 174.3(9) . . ?
C31 C30 C29 117.6(8) . . ?
C35 C30 C29 124.3(8) . . ?
C35 C30 C31 118.1(8) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 C30 121.9(10) . . ?
C32 C31 H31 119.0 . . ?
C31 C32 H32 120.6 . . ?
C31 C32 C33 118.7(10) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 119.2 . . ?
C32 C33 C34 121.6(10) . . ?
C34 C33 H33 119.2 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(9) . . ?
C35 C34 H34 120.2 . . ?
C30 C35 C36 119.5(7) . . ?
C34 C35 C30 120.0(8) . . ?
C34 C35 C36 120.5(8) . . ?
N3 C36 C35 121.9(8) . . ?
N3 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C38 C37 N3 119.8(8) . . ?
C38 C37 C42 121.6(9) . . ?
C42 C37 N3 118.4(9) . . ?
C37 C38 C39 116.8(9) . . ?
C37 C38 C46 122.2(8) . . ?
C39 C38 C46 121.0(9) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.8(11) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(10) . . ?
C41 C40 H40 119.7 . . ?
C40 C41 H41 119.1 . . ?
C42 C41 C40 121.7(10) . . ?
C42 C41 H41 119.1 . . ?
C37 C42 C43 119.8(9) . . ?
C41 C42 C37 117.4(9) . . ?
C41 C42 C43 122.8(10) . . ?
C42 C43 H43 107.4 . . ?
C42 C43 C44 113.8(9) . . ?
C42 C43 C45 110.5(8) . . ?
C44 C43 H43 107.4 . . ?
C45 C43 H43 107.4 . . ?
C45 C43 C44 110.0(9) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C46 H46 107.6 . . ?
C38 C46 C47 110.6(8) . . ?
C47 C46 H46 107.6 . . ?
C48 C46 C38 111.6(9) . . ?
C48 C46 H46 107.6 . . ?
C48 C46 C47 111.5(9) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
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 2.019(7) . ?
Au1 C2 2.011(7) . ?
N1 C1 1.348(8) . ?
N1 C4 1.375(8) . ?
N1 C17 1.451(8) . ?
N2 C1 1.348(8) . ?
N2 C3 1.381(8) . ?
N2 C5 1.451(8) . ?
N3 C36 1.246(9) . ?
N3 C37 1.437(10) . ?
C2 C29 1.106(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.326(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.395(10) . ?
C5 C10 1.395(10) . ?
C6 C7 1.385(10) . ?
C6 C14 1.504(11) . ?
C7 H7 0.9300 . ?
C7 C8 1.350(13) . ?
C8 H8 0.9300 . ?
C8 C9 1.338(13) . ?
C9 H9 0.9300 . ?
C9 C10 1.389(11) . ?
C10 C11 1.497(11) . ?
C11 H11 0.9800 . ?
C11 C12 1.488(12) . ?
C11 C13 1.512(11) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14 0.9800 . ?
C14 C15 1.513(12) . ?
C14 C16 1.517(13) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.391(10) . ?
C17 C22 1.395(10) . ?
C18 C19 1.378(11) . ?
C18 C26 1.506(12) . ?
C19 H19 0.9300 . ?
C19 C20 1.363(12) . ?
C20 H20 0.9300 . ?
C20 C21 1.367(11) . ?
C21 H21 0.9300 . ?
C21 C22 1.385(10) . ?
C22 C23 1.506(10) . ?
C23 H23 0.9800 . ?
C23 C24 1.509(12) . ?
C23 C25 1.480(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9800 . ?
C26 C27 1.520(13) . ?
C26 C28 1.518(13) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.508(12) . ?
C30 C31 1.399(12) . ?
C30 C35 1.397(11) . ?
C31 H31 0.9300 . ?
C31 C32 1.349(13) . ?
C32 H32 0.9300 . ?
C32 C33 1.370(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.377(13) . ?
C34 H34 0.9300 . ?
C34 C35 1.368(11) . ?
C35 C36 1.458(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.401(11) . ?
C37 C42 1.433(11) . ?
C38 C39 1.402(12) . ?
C38 C46 1.517(12) . ?
C39 H39 0.9300 . ?
C39 C40 1.350(13) . ?
C40 H40 0.9300 . ?
C40 C41 1.381(14) . ?
C41 H41 0.9300 . ?
C41 C42 1.360(12) . ?
C42 C43 1.506(12) . ?
C43 H43 0.9800 . ?
C43 C44 1.533(12) . ?
C43 C45 1.512(12) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46 0.9800 . ?
C46 C47 1.536(13) . ?
C46 C48 1.514(13) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
