#------------------------------------------------------------------------------
#$Date: 2022-09-06 12:51:50 +0300 (Tue, 06 Sep 2022) $
#$Revision: 277651 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/73/1567332.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_1567332
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         'C30 H37 Au Cl N5, 0.5 (C4 H10 O)'
_chemical_formula_sum            'C32 H42 Au Cl N5 O0.46'
_chemical_formula_weight         736.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_update_record
;
2022-03-31 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                108.17(2)
_cell_angle_beta                 91.20(3)
_cell_angle_gamma                110.83(2)
_cell_formula_units_Z            2
_cell_length_a                   9.426(7)
_cell_length_b                   12.481(9)
_cell_length_c                   15.289(12)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      29.9726
_cell_measurement_theta_min      2.6949
_cell_volume                     1580(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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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     0.71076
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            172440
_diffrn_reflns_theta_full        30.74
_diffrn_reflns_theta_max         30.74
_diffrn_reflns_theta_min         3.38
_diffrn_source_type              'Ceramic x-ray tube'
_exptl_absorpt_coefficient_mu    4.771
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.59
_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    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             737
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         4.477
_refine_diff_density_min         -2.675
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         9738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0340
_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)+(0.0230P)²+7.5496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                8553
_reflns_number_total             9738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc01966c2.cif
_cod_data_source_block           PFL4P1
_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_original_cell_volume        1580.(2)
_cod_database_code               1567332
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.09216(2) 0.27948(2) 0.28446(2) 0.01749(4) Uani d . . . 1.0 . .
Cl AL2 -0.12978(11) 0.16583(9) 0.32197(7) 0.02536(19) Uani d . . . 1.0 . .
C C3 0.2873(4) 0.3816(3) 0.2519(2) 0.0116(6) Uani d . . . 1.0 . .
N N4 0.3384(3) 0.3507(3) 0.1700(2) 0.0144(5) Uani d . . . 1.0 . .
N N5 0.4700(3) 0.4342(3) 0.1638(2) 0.0162(6) Uani d . . . 1.0 . .
N N6 0.5036(3) 0.5210(3) 0.2463(2) 0.0155(5) Uani d . . . 1.0 . .
C C7 0.3963(4) 0.4934(3) 0.3026(2) 0.0156(6) Uani d . . . 1.0 . .
C C8 0.2698(4) 0.2397(3) 0.0905(2) 0.0148(6) Uani d . . . 1.0 . .
C C9 0.3049(4) 0.1397(3) 0.0889(3) 0.0169(6) Uani d . . . 1.0 . .
C C10 0.2412(4) 0.0356(3) 0.0101(3) 0.0194(7) Uani d . . . 1.0 . .
H H10 0.261325 -0.03492 0.006508 0.023 Uiso calc U . R 1.0 . .
C C11 0.1493(4) 0.0326(3) -0.0629(3) 0.0200(7) Uani d . . . 1.0 . .
H H11 0.109512 -0.038696 -0.116729 0.024 Uiso calc U . R 1.0 . .
C C12 0.1153(4) 0.1328(4) -0.0580(3) 0.0201(7) Uani d . . . 1.0 . .
H H12 0.050767 0.129155 -0.108325 0.024 Uiso calc U . R 1.0 . .
C C13 0.1741(4) 0.2396(3) 0.0196(3) 0.0169(6) Uani d . . . 1.0 . .
C C14 0.4045(5) 0.1408(4) 0.1684(3) 0.0222(7) Uani d . . . 1.0 . .
H H14 0.440109 0.223729 0.217017 0.027 Uiso calc U . R 1.0 . .
C C15 0.5455(6) 0.1173(5) 0.1363(4) 0.0376(11) Uani d . . . 1.0 . .
H H15A 0.513744 0.034705 0.090746 0.056 Uiso calc U . R 1.0 . .
H H15B 0.612135 0.125105 0.189882 0.056 Uiso calc U . R 1.0 . .
H H15C 0.601654 0.176815 0.107476 0.056 Uiso calc U . R 1.0 . .
C C16 0.3117(6) 0.0479(4) 0.2124(3) 0.0325(10) Uani d . . . 1.0 . .
H H16A 0.271565 -0.033921 0.165211 0.049 Uiso calc U . R 1.0 . .
H H16B 0.226059 0.068812 0.236777 0.049 Uiso calc U . R 1.0 . .
H H16C 0.378088 0.049393 0.263315 0.049 Uiso calc U . R 1.0 . .
C C17 0.1380(4) 0.3504(4) 0.0249(3) 0.0207(7) Uani d . . . 1.0 . .
H H17 0.169069 0.407422 0.090834 0.025 Uiso calc U . R 1.0 . .
C C18 0.2313(6) 0.4168(5) -0.0361(4) 0.0357(11) Uani d . . . 1.0 . .
H H18A 0.204895 0.362047 -0.100992 0.054 Uiso calc U . R 1.0 . .
H H18B 0.341005 0.442216 -0.015365 0.054 Uiso calc U . R 1.0 . .
H H18C 0.207969 0.488842 -0.030957 0.054 Uiso calc U . R 1.0 . .
C C19 -0.0338(5) 0.3163(5) -0.0012(5) 0.0418(13) Uani d . . . 1.0 . .
H H19A -0.066786 0.261937 -0.066194 0.063 Uiso calc U . R 1.0 . .
H H19B -0.053549 0.390423 0.006407 0.063 Uiso calc U . R 1.0 . .
H H19C -0.090993 0.274736 0.039326 0.063 Uiso calc U . R 1.0 . .
C C20 0.6320(4) 0.6348(3) 0.2618(3) 0.0174(6) Uani d . . . 1.0 . .
C C21 0.6025(4) 0.7257(4) 0.2386(3) 0.0204(7) Uani d . . . 1.0 . .
C C22 0.7258(5) 0.8375(4) 0.2584(3) 0.0256(8) Uani d . . . 1.0 . .
H H22 0.710531 0.902686 0.24563 0.031 Uiso calc U . R 1.0 . .
C C23 0.8693(5) 0.8540(4) 0.2962(3) 0.0311(9) Uani d . . . 1.0 . .
H H23 0.951732 0.930518 0.309259 0.037 Uiso calc U . R 1.0 . .
C C24 0.8949(5) 0.7605(4) 0.3154(3) 0.0300(9) Uani d . . . 1.0 . .
H H24 0.995544 0.7731 0.339546 0.036 Uiso calc U . R 1.0 . .
C C25 0.7758(4) 0.6480(4) 0.3001(3) 0.0220(7) Uani d . . . 1.0 . .
C C26 0.4463(5) 0.7077(4) 0.1944(3) 0.0230(8) Uani d . . . 1.0 . .
H H26 0.381648 0.618531 0.172999 0.028 Uiso calc U . R 1.0 . .
C C27 0.4578(5) 0.7481(5) 0.1091(3) 0.0314(9) Uani d . . . 1.0 . .
H H27A 0.508995 0.704547 0.064646 0.047 Uiso calc U . R 1.0 . .
H H27B 0.517287 0.836114 0.128478 0.047 Uiso calc U . R 1.0 . .
H H27C 0.354578 0.729561 0.079615 0.047 Uiso calc U . R 1.0 . .
C C28 0.3659(7) 0.7737(6) 0.2647(4) 0.0441(13) Uani d . . . 1.0 . .
H H28A 0.267246 0.76279 0.233655 0.066 Uiso calc U . R 1.0 . .
H H28B 0.430482 0.860862 0.290399 0.066 Uiso calc U . R 1.0 . .
H H28C 0.348515 0.739848 0.315177 0.066 Uiso calc U . R 1.0 . .
C C29 0.8026(5) 0.5452(4) 0.3204(3) 0.0270(8) Uani d . . . 1.0 . .
H H29 0.701744 0.488495 0.328376 0.032 Uiso calc U . R 1.0 . .
C C30 0.9132(6) 0.5893(5) 0.4095(4) 0.0413(12) Uani d . . . 1.0 . .
H H30A 0.922919 0.519029 0.421009 0.062 Uiso calc U . R 1.0 . .
H H30B 0.874027 0.633334 0.461757 0.062 Uiso calc U . R 1.0 . .
H H30C 1.013968 0.643781 0.403116 0.062 Uiso calc U . R 1.0 . .
C C31 0.8588(7) 0.4734(6) 0.2374(4) 0.0468(14) Uani d . . . 1.0 . .
H H31A 0.783587 0.442789 0.181339 0.07 Uiso calc U . R 1.0 . .
H H31B 0.870987 0.404558 0.249912 0.07 Uiso calc U . R 1.0 . .
H H31C 0.957654 0.526971 0.227843 0.07 Uiso calc U . R 1.0 . .
C C32 0.4081(4) 0.5723(3) 0.4001(3) 0.0176(7) Uani d . . . 1.0 . .
N N33 0.2800(4) 0.5863(3) 0.4235(2) 0.0243(7) Uani d . . . 1.0 . .
C C34 0.2895(5) 0.6539(4) 0.5126(3) 0.0282(9) Uani d . . . 1.0 . .
H H34 0.20124 0.667781 0.533506 0.034 Uiso calc U . R 1.0 . .
C C35 0.4232(5) 0.7040(4) 0.5748(3) 0.0268(8) Uani d . . . 1.0 . .
H H35 0.428384 0.751059 0.637876 0.032 Uiso calc U . R 1.0 . .
C C36 0.5491(5) 0.6827(4) 0.5414(3) 0.0258(8) Uani d . . . 1.0 . .
H H36 0.642774 0.716434 0.58268 0.031 Uiso calc U . R 1.0 . .
N N37 0.5436(4) 0.6160(3) 0.4526(2) 0.0215(6) Uani d . . . 1.0 . .
C C2S 0.7070(11) 1.0378(6) 0.5049(5) 0.074(2) Uani d . . . 1.0 . .
H H2SA 0.719659 1.044043 0.442292 0.088 Uiso calc U P R 0.464(15) A 1
H H2SB 0.750158 1.120941 0.551841 0.088 Uiso calc U P R 0.464(15) A 1
H H2SC 0.767405 0.99965 0.527573 0.088 Uiso d U P R 0.536(15) A 2
H H2SD 0.74286 1.124369 0.543081 0.088 Uiso d U P R 0.536(15) A 2
H H2SE 0.719161 1.030122 0.439962 0.088 Uiso d U P R 0.536(15) A 2
O O1S 0.5391(7) 0.9748(5) 0.5108(4) 0.0579(14) Uiso d . P . 0.464(15) A 1
C C1S 0.7740(13) 0.9710(11) 0.5209(9) 0.041(3) Uani d . P . 0.464(15) A 1
H H1SA 0.761698 0.967037 0.583427 0.049 Uiso calc U P R 0.464(15) A 1
H H1SB 0.8835 1.006471 0.516717 0.049 Uiso calc U P R 0.464(15) A 1
H H1SC 0.728034 0.888668 0.474771 0.049 Uiso calc U P R 0.464(15) A 1
C C3S 0.5391(7) 0.9748(5) 0.5108(4) 0.0579(14) Uiso d . P . 0.536(15) A 2
H H3SA 0.50179 0.887536 0.469777 0.069 Uiso d U P R 0.536(15) A 2
H H3SB 0.530314 0.97513 0.576078 0.069 Uiso d U P R 0.536(15) A 2
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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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 AL2 . . 179.30(9) ?
N4 C3 C7 . . 104.3(3) ?
N4 C3 Au1 . . 125.0(2) ?
C7 C3 Au1 . . 130.8(3) ?
N5 N4 C3 . . 114.2(3) ?
N5 N4 C8 . . 117.6(3) ?
C3 N4 C8 . . 128.2(3) ?
N6 N5 N4 . . 103.0(3) ?
N5 N6 C7 . . 112.4(3) ?
N5 N6 C20 . . 118.9(3) ?
C7 N6 C20 . . 128.3(3) ?
N6 C7 C3 . . 106.1(3) ?
N6 C7 C32 . . 123.8(3) ?
C3 C7 C32 . . 130.0(3) ?
C9 C8 C13 . . 124.0(3) ?
C9 C8 N4 . . 117.9(3) ?
C13 C8 N4 . . 118.1(3) ?
C10 C9 C8 . . 116.5(3) ?
C10 C9 C14 . . 120.6(3) ?
C8 C9 C14 . . 122.9(3) ?
C11 C10 C9 . . 121.4(4) ?
C11 C10 H10 . . 119.3 ?
C9 C10 H10 . . 119.3 ?
C12 C11 C10 . . 120.2(3) ?
C12 C11 H11 . . 119.9 ?
C10 C11 H11 . . 119.9 ?
C11 C12 C13 . . 121.2(4) ?
C11 C12 H12 . . 119.4 ?
C13 C12 H12 . . 119.4 ?
C8 C13 C12 . . 116.6(3) ?
C8 C13 C17 . . 122.0(3) ?
C12 C13 C17 . . 121.4(3) ?
C9 C14 C15 . . 111.1(4) ?
C9 C14 C16 . . 110.6(3) ?
C15 C14 C16 . . 111.1(4) ?
C9 C14 H14 . . 107.9 ?
C15 C14 H14 . . 107.9 ?
C16 C14 H14 . . 107.9 ?
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 C18 . . 110.5(3) ?
C13 C17 C19 . . 111.7(3) ?
C18 C17 C19 . . 111.0(4) ?
C13 C17 H17 . . 107.8 ?
C18 C17 H17 . . 107.8 ?
C19 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 ?
C25 C20 C21 . . 124.3(4) ?
C25 C20 N6 . . 118.5(3) ?
C21 C20 N6 . . 117.2(3) ?
C22 C21 C20 . . 116.6(4) ?
C22 C21 C26 . . 120.1(4) ?
C20 C21 C26 . . 123.3(3) ?
C23 C22 C21 . . 120.7(4) ?
C23 C22 H22 . . 119.7 ?
C21 C22 H22 . . 119.7 ?
C22 C23 C24 . . 120.9(4) ?
C22 C23 H23 . . 119.6 ?
C24 C23 H23 . . 119.6 ?
C23 C24 C25 . . 121.3(4) ?
C23 C24 H24 . . 119.3 ?
C25 C24 H24 . . 119.3 ?
C24 C25 C20 . . 116.1(4) ?
C24 C25 C29 . . 121.7(4) ?
C20 C25 C29 . . 122.1(4) ?
C21 C26 C28 . . 111.5(4) ?
C21 C26 C27 . . 111.6(3) ?
C28 C26 C27 . . 110.6(4) ?
C21 C26 H26 . . 107.7 ?
C28 C26 H26 . . 107.7 ?
C27 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 ?
C25 C29 C30 . . 112.7(4) ?
C25 C29 C31 . . 110.0(4) ?
C30 C29 C31 . . 110.9(4) ?
C25 C29 H29 . . 107.7 ?
C30 C29 H29 . . 107.7 ?
C31 C29 H29 . . 107.7 ?
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 N37 . . 128.8(4) ?
N33 C32 C7 . . 115.1(3) ?
N37 C32 C7 . . 116.1(3) ?
C32 N33 C34 . . 115.0(4) ?
N33 C34 C35 . . 122.1(4) ?
N33 C34 H34 . . 119.0 ?
C35 C34 H34 . . 119.0 ?
C34 C35 C36 . . 117.1(4) ?
C34 C35 H35 . . 121.4 ?
C36 C35 H35 . . 121.4 ?
N37 C36 C35 . . 122.2(4) ?
N37 C36 H36 . . 118.9 ?
C35 C36 H36 . . 118.9 ?
C32 N37 C36 . . 114.7(4) ?
C1S C2S O1S . . 105.6(7) ?
C1S C2S H2SA . . 110.6 ?
O1S C2S H2SA . . 110.6 ?
C1S C2S H2SB . . 110.6 ?
O1S C2S H2SB . . 110.6 ?
H2SA C2S H2SB . . 108.7 ?
C3S C2S H2SC . . 109.5 ?
C3S C2S H2SD . . 109.6 ?
H2SC C2S H2SD . . 109.5 ?
C3S C2S H2SE . . 109.3 ?
H2SC C2S H2SE . . 109.5 ?
H2SD C2S H2SE . . 109.5 ?
O1S O1S C2S 2_676 . 111.6(8) ?
C2S C1S H1SA . . 109.5 ?
C2S C1S H1SB . . 109.5 ?
H1SA C1S H1SB . . 109.5 ?
C2S C1S H1SC . . 109.5 ?
H1SA C1S H1SC . . 109.5 ?
H1SB C1S H1SC . . 109.5 ?
C2S C3S H3SA . . 109.4 ?
C2S C3S H3SB . . 108.2 ?
H3SA C3S H3SB . . 106.6 ?
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 . 2.006(4) ?
Au1 AL2 . 2.2728(16) ?
C3 N4 . 1.343(4) ?
C3 C7 . 1.370(5) ?
N4 N5 . 1.334(4) ?
N4 C8 . 1.448(4) ?
N5 N6 . 1.323(4) ?
N6 C7 . 1.363(5) ?
N6 C20 . 1.447(5) ?
C7 C32 . 1.485(5) ?
C8 C9 . 1.394(5) ?
C8 C13 . 1.395(5) ?
C9 C10 . 1.393(5) ?
C9 C14 . 1.513(5) ?
C10 C11 . 1.382(5) ?
C10 H10 . 0.95 ?
C11 C12 . 1.378(5) ?
C11 H11 . 0.95 ?
C12 C13 . 1.398(5) ?
C12 H12 . 0.95 ?
C13 C17 . 1.516(5) ?
C14 C15 . 1.519(6) ?
C14 C16 . 1.534(6) ?
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 C18 . 1.526(6) ?
C17 C19 . 1.529(6) ?
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 C25 . 1.398(5) ?
C20 C21 . 1.401(5) ?
C21 C22 . 1.399(5) ?
C21 C26 . 1.518(6) ?
C22 C23 . 1.379(6) ?
C22 H22 . 0.95 ?
C23 C24 . 1.385(7) ?
C23 H23 . 0.95 ?
C24 C25 . 1.396(6) ?
C24 H24 . 0.95 ?
C25 C29 . 1.510(6) ?
C26 C28 . 1.527(7) ?
C26 C27 . 1.531(6) ?
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 C30 . 1.520(6) ?
C29 C31 . 1.533(7) ?
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 N33 . 1.321(5) ?
C32 N37 . 1.327(5) ?
N33 C34 . 1.342(5) ?
C34 C35 . 1.379(6) ?
C34 H34 . 0.95 ?
C35 C36 . 1.380(6) ?
C35 H35 . 0.95 ?
C36 N37 . 1.342(5) ?
C36 H36 . 0.95 ?
C2S C1S . 1.285(15) ?
C2S C3S . 1.515(10) ?
C2S O1S . 1.515(10) ?
C2S H2SA . 0.99 ?
C2S H2SB . 0.99 ?
C2S H2SC . 0.98 ?
C2S H2SD . 0.98 ?
C2S H2SE . 0.98 ?
O1S O1S 2_676 1.223(11) ?
C1S H1SA . 0.98 ?
C1S H1SB . 0.98 ?
C1S H1SC . 0.98 ?
C3S H3SA . 0.9976 ?
C3S H3SB . 1.0027 ?
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
C7 C3 N4 N5 . . . . -0.7(4) ?
Au1 C3 N4 N5 . . . . 178.9(2) ?
C7 C3 N4 C8 . . . . 178.4(3) ?
Au1 C3 N4 C8 . . . . -1.9(5) ?
C3 N4 N5 N6 . . . . 0.6(4) ?
C8 N4 N5 N6 . . . . -178.6(3) ?
N4 N5 N6 C7 . . . . -0.3(4) ?
N4 N5 N6 C20 . . . . -172.9(3) ?
N5 N6 C7 C3 . . . . -0.2(4) ?
C20 N6 C7 C3 . . . . 171.6(3) ?
N5 N6 C7 C32 . . . . 177.5(3) ?
C20 N6 C7 C32 . . . . -10.7(6) ?
N4 C3 C7 N6 . . . . 0.5(4) ?
Au1 C3 C7 N6 . . . . -179.1(2) ?
N4 C3 C7 C32 . . . . -177.0(3) ?
Au1 C3 C7 C32 . . . . 3.4(6) ?
N5 N4 C8 C9 . . . . 93.3(4) ?
C3 N4 C8 C9 . . . . -85.8(4) ?
N5 N4 C8 C13 . . . . -86.0(4) ?
C3 N4 C8 C13 . . . . 94.9(4) ?
C13 C8 C9 C10 . . . . 1.3(5) ?
N4 C8 C9 C10 . . . . -177.9(3) ?
C13 C8 C9 C14 . . . . -177.7(4) ?
N4 C8 C9 C14 . . . . 3.0(5) ?
C8 C9 C10 C11 . . . . 0.6(6) ?
C14 C9 C10 C11 . . . . 179.7(4) ?
C9 C10 C11 C12 . . . . -1.8(6) ?
C10 C11 C12 C13 . . . . 1.0(6) ?
C9 C8 C13 C12 . . . . -2.0(5) ?
N4 C8 C13 C12 . . . . 177.2(3) ?
C9 C8 C13 C17 . . . . 179.3(3) ?
N4 C8 C13 C17 . . . . -1.4(5) ?
C11 C12 C13 C8 . . . . 0.9(6) ?
C11 C12 C13 C17 . . . . 179.5(4) ?
C10 C9 C14 C15 . . . . 60.7(5) ?
C8 C9 C14 C15 . . . . -120.3(4) ?
C10 C9 C14 C16 . . . . -63.3(5) ?
C8 C9 C14 C16 . . . . 115.7(4) ?
C8 C13 C17 C18 . . . . 102.6(4) ?
C12 C13 C17 C18 . . . . -76.0(5) ?
C8 C13 C17 C19 . . . . -133.2(4) ?
C12 C13 C17 C19 . . . . 48.2(5) ?
N5 N6 C20 C25 . . . . -93.1(4) ?
C7 N6 C20 C25 . . . . 95.6(5) ?
N5 N6 C20 C21 . . . . 87.9(4) ?
C7 N6 C20 C21 . . . . -83.4(5) ?
C25 C20 C21 C22 . . . . -2.1(6) ?
N6 C20 C21 C22 . . . . 176.8(3) ?
C25 C20 C21 C26 . . . . 178.1(4) ?
N6 C20 C21 C26 . . . . -2.9(6) ?
C20 C21 C22 C23 . . . . 2.0(6) ?
C26 C21 C22 C23 . . . . -178.3(4) ?
C21 C22 C23 C24 . . . . 0.0(7) ?
C22 C23 C24 C25 . . . . -2.1(7) ?
C23 C24 C25 C20 . . . . 1.9(7) ?
C23 C24 C25 C29 . . . . 179.7(4) ?
C21 C20 C25 C24 . . . . 0.2(6) ?
N6 C20 C25 C24 . . . . -178.7(4) ?
C21 C20 C25 C29 . . . . -177.5(4) ?
N6 C20 C25 C29 . . . . 3.5(6) ?
C22 C21 C26 C28 . . . . -74.7(5) ?
C20 C21 C26 C28 . . . . 105.0(5) ?
C22 C21 C26 C27 . . . . 49.5(5) ?
C20 C21 C26 C27 . . . . -130.8(4) ?
C24 C25 C29 C30 . . . . 39.9(6) ?
C20 C25 C29 C30 . . . . -142.5(4) ?
C24 C25 C29 C31 . . . . -84.4(5) ?
C20 C25 C29 C31 . . . . 93.2(5) ?
N6 C7 C32 N33 . . . . 136.3(4) ?
C3 C7 C32 N33 . . . . -46.5(5) ?
N6 C7 C32 N37 . . . . -45.6(5) ?
C3 C7 C32 N37 . . . . 131.5(4) ?
N37 C32 N33 C34 . . . . -0.1(6) ?
C7 C32 N33 C34 . . . . 177.7(4) ?
C32 N33 C34 C35 . . . . -0.4(7) ?
N33 C34 C35 C36 . . . . 0.6(7) ?
C34 C35 C36 N37 . . . . -0.3(7) ?
N33 C32 N37 C36 . . . . 0.4(6) ?
C7 C32 N37 C36 . . . . -177.4(3) ?
C35 C36 N37 C32 . . . . -0.2(6) ?
C1S C2S O1S O1S . . . 2_676 -174.5(9) ?
