#------------------------------------------------------------------------------
#$Date: 2022-09-06 12:51:50 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/73/1567330.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_1567330
loop_
_publ_author_name
'Font, Pau'
'Valdés, Hugo'
'Guisado-Barrios, Gregorio'
'Ribas, Xavi'
_publ_section_title
;
 Hemilabile MIC^N ligands allow oxidant-free Au(i)/Au(iii)
 arylation-lactonization of γ-alkenoic acids
;
_journal_issue                   32
_journal_name_full               'Chemical Science'
_journal_page_first              9351
_journal_page_last               9360
_journal_paper_doi               10.1039/D2SC01966C
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C31 H38 Au Cl N4'
_chemical_formula_sum            'C31 H38 Au Cl N4'
_chemical_formula_weight         699.07
_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
_audit_update_record
;
2022-03-31 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.309(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9684(5)
_cell_length_b                   23.6287(10)
_cell_length_c                   12.9108(6)
_cell_measurement_reflns_used    9612
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.4413
_cell_measurement_theta_min      2.8717
_cell_volume                     2982.0(2)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.9'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean 7.3910
_diffrn_detector_type            'PHOTON II'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal Bruker Triumph'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            116918
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.87
_diffrn_source_type              'Ceramic x-ray tube'
_exptl_absorpt_coefficient_mu    5.049
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         7.653
_refine_diff_density_min         -1.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         6893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0473
_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)+(0.0658P)²+33.4648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                5846
_reflns_number_total             6893
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01966c2.cif
_cod_data_source_block           PFL3P32
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1567327--1567338.cif.
;
_cod_database_code               1567330
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au Au1 0.39812(2) 0.27733(2) 0.55804(2) 0.01956(10) Uani d . . . 1 . .
Cl Cl2 0.5202(2) 0.20350(8) 0.50920(17) 0.0380(5) Uani d . . . 1 . .
N N4 0.1809(6) 0.3662(2) 0.5636(4) 0.0181(10) Uani d . . . 1 . .
N N5 0.1553(6) 0.4169(2) 0.6017(4) 0.0195(11) Uani d . . . 1 . .
N N6 0.2702(5) 0.4292(2) 0.6678(4) 0.0173(10) Uani d . . . 1 . .
N N33 0.5700(5) 0.4343(3) 0.7586(4) 0.0245(12) Uani d . . . 1 . .
C C3 0.3094(6) 0.3457(3) 0.6028(5) 0.0162(11) Uani d . . . 1 . .
C C7 0.3672(6) 0.3877(3) 0.6725(5) 0.0169(12) Uani d . . . 1 . .
C C8 0.0730(6) 0.3388(3) 0.4891(5) 0.0185(12) Uani d . . . 1 . .
C C9 -0.0170(7) 0.3031(3) 0.5303(5) 0.0213(13) Uani d . . . 1 . .
C C10 -0.1218(8) 0.2786(3) 0.4566(6) 0.0269(15) Uani d . . . 1 . .
H H10 -0.186647 0.254979 0.480554 0.032 Uiso calc U . R 1 . .
C C11 -0.1333(7) 0.2878(3) 0.3494(6) 0.0272(15) Uani d . . . 1 . .
H H11 -0.205169 0.270288 0.300712 0.033 Uiso calc U . R 1 . .
C C12 -0.0406(7) 0.3224(3) 0.3125(6) 0.0270(15) Uani d . . . 1 . .
H H12 -0.048614 0.3276 0.23853 0.032 Uiso calc U . R 1 . .
C C13 0.0638(7) 0.3497(3) 0.3818(5) 0.0225(13) Uani d . . . 1 . .
C C14 -0.0034(8) 0.2915(3) 0.6468(6) 0.0276(15) Uani d . . . 1 . .
H H14 0.076627 0.313185 0.686302 0.033 Uiso calc U . R 1 . .
C C15 0.0219(10) 0.2283(3) 0.6681(7) 0.040(2) Uani d . . . 1 . .
H H15A 0.02554 0.220543 0.743212 0.059 Uiso calc U . R 1 . .
H H15B 0.108944 0.217443 0.649328 0.059 Uiso calc U . R 1 . .
H H15C -0.052596 0.206433 0.625561 0.059 Uiso calc U . R 1 . .
C C16 -0.1323(13) 0.3097(5) 0.6866(8) 0.061(3) Uani d . . . 1 . .
H H16A -0.144347 0.350705 0.678424 0.092 Uiso calc U . R 1 . .
H H16B -0.122622 0.299577 0.761325 0.092 Uiso calc U . R 1 . .
H H16C -0.212333 0.290353 0.645438 0.092 Uiso calc U . R 1 . .
C C17 0.1633(8) 0.3876(3) 0.3393(6) 0.0298(16) Uani d . . . 1 . .
H H17 0.222687 0.40663 0.400956 0.036 Uiso calc U . R 1 . .
C C18 0.2562(9) 0.3532(4) 0.2815(7) 0.042(2) Uani d . . . 1 . .
H H18A 0.314541 0.328215 0.331886 0.062 Uiso calc U . R 1 . .
H H18B 0.3137 0.378967 0.249681 0.062 Uiso calc U . R 1 . .
H H18C 0.199944 0.330382 0.226098 0.062 Uiso calc U . R 1 . .
C C19 0.0879(10) 0.4339(4) 0.2675(8) 0.046(2) Uani d . . . 1 . .
H H19A 0.154582 0.45995 0.24705 0.07 Uiso calc U . R 1 . .
H H19B 0.027564 0.454781 0.305451 0.07 Uiso calc U . R 1 . .
H H19C 0.033223 0.416513 0.204127 0.07 Uiso calc U . R 1 . .
C C20 0.2817(6) 0.4821(3) 0.7265(5) 0.0179(12) Uani d . . . 1 . .
C C21 0.3109(7) 0.5311(3) 0.6745(5) 0.0208(13) Uani d . . . 1 . .
C C22 0.3266(7) 0.5809(3) 0.7345(6) 0.0253(14) Uani d . . . 1 . .
H H22 0.345452 0.615499 0.702651 0.03 Uiso calc U . R 1 . .
C C23 0.3150(8) 0.5804(3) 0.8394(6) 0.0310(16) Uani d . . . 1 . .
H H23 0.326816 0.614616 0.878933 0.037 Uiso calc U . R 1 . .
C C24 0.2864(9) 0.5307(3) 0.8876(6) 0.0304(16) Uani d . . . 1 . .
H H24 0.279396 0.531298 0.959979 0.036 Uiso calc U . R 1 . .
C C25 0.2676(7) 0.4800(3) 0.8320(5) 0.0221(13) Uani d . . . 1 . .
C C26 0.3234(7) 0.5317(3) 0.5598(5) 0.0217(13) Uani d . . . 1 . .
H H26 0.34413 0.492236 0.53991 0.026 Uiso calc U . R 1 . .
C C27 0.4384(8) 0.5699(3) 0.5382(7) 0.0333(17) Uani d . . . 1 . .
H H27A 0.523262 0.560857 0.587816 0.05 Uiso calc U . R 1 . .
H H27B 0.414191 0.609599 0.547059 0.05 Uiso calc U . R 1 . .
H H27C 0.451421 0.563882 0.465694 0.05 Uiso calc U . R 1 . .
C C28 0.1869(8) 0.5494(4) 0.4894(6) 0.0337(17) Uani d . . . 1 . .
H H28A 0.16258 0.587599 0.508856 0.051 Uiso calc U . R 1 . .
H H28B 0.115067 0.522799 0.499233 0.051 Uiso calc U . R 1 . .
H H28C 0.196223 0.549088 0.415218 0.051 Uiso calc U . R 1 . .
C C29 0.2277(8) 0.4268(3) 0.8833(6) 0.0280(15) Uani d . . . 1 . .
H H29 0.224492 0.394504 0.832785 0.034 Uiso calc U . R 1 . .
C C30 0.3291(14) 0.4126(4) 0.9852(7) 0.061(3) Uani d . . . 1 . .
H H30A 0.32394 0.441602 1.038519 0.091 Uiso calc U . R 1 . .
H H30B 0.422022 0.411432 0.970898 0.091 Uiso calc U . R 1 . .
H H30C 0.306225 0.3756 1.011483 0.091 Uiso calc U . R 1 . .
C C31 0.0872(13) 0.4354(6) 0.9072(16) 0.102(6) Uani d . . . 1 . .
H H31A 0.092572 0.434263 0.983755 0.153 Uiso calc U . R 1 . .
H H31B 0.02611 0.405311 0.873568 0.153 Uiso calc U . R 1 . .
H H31C 0.051408 0.472214 0.879703 0.153 Uiso calc U . R 1 . .
C C32 0.5001(7) 0.3882(3) 0.7462(5) 0.0196(13) Uani d . . . 1 . .
C C34 0.6888(8) 0.4349(3) 0.8288(6) 0.0290(15) Uani d . . . 1 . .
H H34 0.740256 0.469022 0.838489 0.035 Uiso calc U . R 1 . .
C C35 0.7389(7) 0.3882(3) 0.8872(5) 0.0270(15) Uani d . . . 1 . .
H H35 0.823339 0.390062 0.93626 0.032 Uiso calc U . R 1 . .
C C36 0.6654(8) 0.3388(3) 0.8738(6) 0.0301(16) Uani d . . . 1 . .
H H36 0.698058 0.305889 0.913047 0.036 Uiso calc U . R 1 . .
C C37 0.5424(7) 0.3379(3) 0.8016(6) 0.0247(14) Uani d . . . 1 . .
H H37 0.488493 0.304506 0.790018 0.03 Uiso calc U . R 1 . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 Au1 Cl2 . . 174.31(18) ?
N5 N4 C3 . . 114.3(5) ?
N5 N4 C8 . . 118.3(5) ?
C3 N4 C8 . . 127.4(5) ?
N6 N5 N4 . . 103.4(5) ?
N5 N6 C7 . . 112.7(5) ?
N5 N6 C20 . . 119.7(5) ?
C7 N6 C20 . . 127.6(5) ?
C32 N33 C34 . . 118.6(7) ?
N4 C3 C7 . . 103.1(5) ?
N4 C3 Au1 . . 128.2(4) ?
C7 C3 Au1 . . 128.3(5) ?
N6 C7 C3 . . 106.5(5) ?
N6 C7 C32 . . 124.1(5) ?
C3 C7 C32 . . 129.3(6) ?
C13 C8 C9 . . 124.2(6) ?
C13 C8 N4 . . 118.2(6) ?
C9 C8 N4 . . 117.5(6) ?
C10 C9 C8 . . 116.0(6) ?
C10 C9 C14 . . 120.9(6) ?
C8 C9 C14 . . 123.1(6) ?
C11 C10 C9 . . 121.4(7) ?
C11 C10 H10 . . 119.3 ?
C9 C10 H10 . . 119.3 ?
C10 C11 C12 . . 120.4(6) ?
C10 C11 H11 . . 119.8 ?
C12 C11 H11 . . 119.8 ?
C11 C12 C13 . . 121.2(7) ?
C11 C12 H12 . . 119.4 ?
C13 C12 H12 . . 119.4 ?
C12 C13 C8 . . 116.6(6) ?
C12 C13 C17 . . 120.1(6) ?
C8 C13 C17 . . 123.2(6) ?
C9 C14 C15 . . 109.7(6) ?
C9 C14 C16 . . 111.4(7) ?
C15 C14 C16 . . 109.4(7) ?
C9 C14 H14 . . 108.8 ?
C15 C14 H14 . . 108.8 ?
C16 C14 H14 . . 108.8 ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C14 C16 H16A . . 109.5 ?
C14 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C14 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C13 C17 C19 . . 111.2(7) ?
C13 C17 C18 . . 111.3(7) ?
C19 C17 C18 . . 110.8(7) ?
C13 C17 H17 . . 107.8 ?
C19 C17 H17 . . 107.8 ?
C18 C17 H17 . . 107.8 ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C17 C19 H19A . . 109.5 ?
C17 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C17 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 C25 . . 124.7(6) ?
C21 C20 N6 . . 117.7(6) ?
C25 C20 N6 . . 117.6(6) ?
C20 C21 C22 . . 116.2(6) ?
C20 C21 C26 . . 122.9(6) ?
C22 C21 C26 . . 120.9(6) ?
C23 C22 C21 . . 120.9(7) ?
C23 C22 H22 . . 119.5 ?
C21 C22 H22 . . 119.5 ?
C22 C23 C24 . . 120.8(7) ?
C22 C23 H23 . . 119.6 ?
C24 C23 H23 . . 119.6 ?
C23 C24 C25 . . 121.1(7) ?
C23 C24 H24 . . 119.4 ?
C25 C24 H24 . . 119.4 ?
C24 C25 C20 . . 116.3(6) ?
C24 C25 C29 . . 120.7(7) ?
C20 C25 C29 . . 123.0(6) ?
C21 C26 C27 . . 113.2(6) ?
C21 C26 C28 . . 110.4(6) ?
C27 C26 C28 . . 109.8(6) ?
C21 C26 H26 . . 107.7 ?
C27 C26 H26 . . 107.7 ?
C28 C26 H26 . . 107.7 ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C26 C28 H28A . . 109.5 ?
C26 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C26 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C31 C29 C25 . . 108.2(7) ?
C31 C29 C30 . . 109.8(10) ?
C25 C29 C30 . . 111.9(7) ?
C31 C29 H29 . . 109.0 ?
C25 C29 H29 . . 109.0 ?
C30 C29 H29 . . 109.0 ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C29 C31 H31A . . 109.5 ?
C29 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C29 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
N33 C32 C37 . . 123.4(6) ?
N33 C32 C7 . . 119.0(6) ?
C37 C32 C7 . . 117.6(6) ?
N33 C34 C35 . . 122.6(7) ?
N33 C34 H34 . . 118.7 ?
C35 C34 H34 . . 118.7 ?
C36 C35 C34 . . 119.2(7) ?
C36 C35 H35 . . 120.4 ?
C34 C35 H35 . . 120.4 ?
C35 C36 C37 . . 118.6(7) ?
C35 C36 H36 . . 120.7 ?
C37 C36 H36 . . 120.7 ?
C36 C37 C32 . . 117.8(7) ?
C36 C37 H37 . . 121.1 ?
C32 C37 H37 . . 121.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 C3 . 1.982(6) ?
Au1 Cl2 . 2.2854(17) ?
N4 N5 . 1.339(7) ?
N4 C3 . 1.369(8) ?
N4 C8 . 1.447(8) ?
N5 N6 . 1.320(8) ?
N6 C7 . 1.370(8) ?
N6 C20 . 1.455(8) ?
N33 C32 . 1.286(9) ?
N33 C34 . 1.343(9) ?
C3 C7 . 1.387(8) ?
C7 C32 . 1.471(9) ?
C8 C13 . 1.395(9) ?
C8 C9 . 1.409(9) ?
C9 C10 . 1.393(10) ?
C9 C14 . 1.509(10) ?
C10 C11 . 1.385(11) ?
C10 H10 . 0.95 ?
C11 C12 . 1.386(11) ?
C11 H11 . 0.95 ?
C12 C13 . 1.391(9) ?
C12 H12 . 0.95 ?
C13 C17 . 1.516(10) ?
C14 C15 . 1.530(10) ?
C14 C16 . 1.536(12) ?
C14 H14 . 1.0 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 C19 . 1.531(11) ?
C17 C18 . 1.533(11) ?
C17 H17 . 1.0 ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C21 . 1.397(9) ?
C20 C25 . 1.397(9) ?
C21 C22 . 1.400(9) ?
C21 C26 . 1.510(9) ?
C22 C23 . 1.382(11) ?
C22 H22 . 0.95 ?
C23 C24 . 1.385(11) ?
C23 H23 . 0.95 ?
C24 C25 . 1.392(10) ?
C24 H24 . 0.95 ?
C25 C29 . 1.511(9) ?
C26 C27 . 1.527(10) ?
C26 C28 . 1.539(10) ?
C26 H26 . 1.0 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 C31 . 1.505(13) ?
C29 C30 . 1.531(12) ?
C29 H29 . 1.0 ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 C37 . 1.409(9) ?
C34 C35 . 1.376(11) ?
C34 H34 . 0.95 ?
C35 C36 . 1.370(11) ?
C35 H35 . 0.95 ?
C36 C37 . 1.387(10) ?
C36 H36 . 0.95 ?
C37 H37 . 0.95 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 N4 N5 N6 . . . . -0.4(7) ?
C8 N4 N5 N6 . . . . 178.4(5) ?
N4 N5 N6 C7 . . . . -0.1(7) ?
N4 N5 N6 C20 . . . . -179.6(5) ?
N5 N4 C3 C7 . . . . 0.7(7) ?
C8 N4 C3 C7 . . . . -178.0(6) ?
N5 N4 C3 Au1 . . . . -172.7(4) ?
C8 N4 C3 Au1 . . . . 8.6(9) ?
N5 N6 C7 C3 . . . . 0.6(7) ?
C20 N6 C7 C3 . . . . 180.0(6) ?
N5 N6 C7 C32 . . . . -174.6(6) ?
C20 N6 C7 C32 . . . . 4.8(10) ?
N4 C3 C7 N6 . . . . -0.7(7) ?
Au1 C3 C7 N6 . . . . 172.7(4) ?
N4 C3 C7 C32 . . . . 174.1(6) ?
Au1 C3 C7 C32 . . . . -12.4(10) ?
N5 N4 C8 C13 . . . . 89.7(7) ?
C3 N4 C8 C13 . . . . -91.7(8) ?
N5 N4 C8 C9 . . . . -89.7(7) ?
C3 N4 C8 C9 . . . . 88.9(8) ?
C13 C8 C9 C10 . . . . -0.9(10) ?
N4 C8 C9 C10 . . . . 178.4(6) ?
C13 C8 C9 C14 . . . . 179.1(6) ?
N4 C8 C9 C14 . . . . -1.5(9) ?
C8 C9 C10 C11 . . . . 1.7(10) ?
C14 C9 C10 C11 . . . . -178.4(7) ?
C9 C10 C11 C12 . . . . -0.6(11) ?
C10 C11 C12 C13 . . . . -1.5(11) ?
C11 C12 C13 C8 . . . . 2.2(10) ?
C11 C12 C13 C17 . . . . -179.6(7) ?
C9 C8 C13 C12 . . . . -1.0(10) ?
N4 C8 C13 C12 . . . . 179.6(6) ?
C9 C8 C13 C17 . . . . -179.1(7) ?
N4 C8 C13 C17 . . . . 1.5(10) ?
C10 C9 C14 C15 . . . . 61.8(9) ?
C8 C9 C14 C15 . . . . -118.2(8) ?
C10 C9 C14 C16 . . . . -59.4(10) ?
C8 C9 C14 C16 . . . . 120.5(8) ?
C12 C13 C17 C19 . . . . 55.5(10) ?
C8 C13 C17 C19 . . . . -126.5(8) ?
C12 C13 C17 C18 . . . . -68.7(9) ?
C8 C13 C17 C18 . . . . 109.4(8) ?
N5 N6 C20 C21 . . . . -80.8(8) ?
C7 N6 C20 C21 . . . . 99.8(8) ?
N5 N6 C20 C25 . . . . 101.4(7) ?
C7 N6 C20 C25 . . . . -77.9(8) ?
C25 C20 C21 C22 . . . . 0.0(10) ?
N6 C20 C21 C22 . . . . -177.5(6) ?
C25 C20 C21 C26 . . . . -179.2(6) ?
N6 C20 C21 C26 . . . . 3.3(9) ?
C20 C21 C22 C23 . . . . 0.7(10) ?
C26 C21 C22 C23 . . . . 180.0(7) ?
C21 C22 C23 C24 . . . . -0.6(12) ?
C22 C23 C24 C25 . . . . -0.4(13) ?
C23 C24 C25 C20 . . . . 1.1(11) ?
C23 C24 C25 C29 . . . . -176.1(7) ?
C21 C20 C25 C24 . . . . -0.9(10) ?
N6 C20 C25 C24 . . . . 176.7(6) ?
C21 C20 C25 C29 . . . . 176.2(6) ?
N6 C20 C25 C29 . . . . -6.2(10) ?
C20 C21 C26 C27 . . . . -140.8(7) ?
C22 C21 C26 C27 . . . . 40.0(9) ?
C20 C21 C26 C28 . . . . 95.6(8) ?
C22 C21 C26 C28 . . . . -83.6(8) ?
C24 C25 C29 C31 . . . . 64.9(12) ?
C20 C25 C29 C31 . . . . -112.1(11) ?
C24 C25 C29 C30 . . . . -56.1(10) ?
C20 C25 C29 C30 . . . . 126.9(8) ?
C34 N33 C32 C37 . . . . -0.7(10) ?
C34 N33 C32 C7 . . . . 177.7(6) ?
N6 C7 C32 N33 . . . . -45.0(9) ?
C3 C7 C32 N33 . . . . 141.0(7) ?
N6 C7 C32 C37 . . . . 133.5(7) ?
C3 C7 C32 C37 . . . . -40.5(10) ?
C32 N33 C34 C35 . . . . 0.5(10) ?
N33 C34 C35 C36 . . . . 0.0(11) ?
C34 C35 C36 C37 . . . . -0.2(11) ?
C35 C36 C37 C32 . . . . 0.0(10) ?
N33 C32 C37 C36 . . . . 0.6(10) ?
C7 C32 C37 C36 . . . . -177.9(6) ?
