#------------------------------------------------------------------------------
#$Date: 2024-10-03 00:13:11 +0200 (Thu 03 de Oct de 2024) $
#$Revision: 294991 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/27/1572737.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_1572737
loop_
_publ_author_name
'Valdés, Hugo'
'Alpuente, Nora'
'Salvador Sedano, Pedro'
'Hashmi, Stephen'
'Ribas, Xavi'
_publ_section_title
;
 CCC--NHC Au(III) Pincer Complexes as a Reliable Platform for Isolating
 Elusive Species
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC02999B
_journal_year                    2024
_chemical_formula_moiety         'C29 H32 Au N4, C2 H3 N, Cl'
_chemical_formula_sum            'C31 H35 Au Cl N5 O0'
_chemical_formula_weight         710.05
_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   geom
_audit_update_record
;
2024-02-20 deposited with the CCDC.	2024-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                82.772(3)
_cell_angle_beta                 84.032(3)
_cell_angle_gamma                85.266(3)
_cell_formula_units_Z            2
_cell_length_a                   9.2394(4)
_cell_length_b                   13.0032(7)
_cell_length_c                   13.1246(7)
_cell_measurement_reflns_used    9071
_cell_measurement_temperature    130.(2)
_cell_measurement_theta_max      27.3903
_cell_measurement_theta_min      2.6359
_cell_volume                     1551.95(14)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1365)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      130.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'D8 QUEST ECO'
_diffrn_measurement_method       'φ and ω 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  0.1149
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            56526
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         3.14
_diffrn_source_current           20.0
_diffrn_source_power             1.00
_diffrn_source_type              'Ceramic x-ray tube'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.853
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_refine_diff_density_max         8.413
_refine_diff_density_min         -2.003
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         7206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0828P)²+14.8162P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1694
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5973
_reflns_number_total             7206
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc02999b3.cif
_cod_data_source_block           NA1_7
_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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               1572737
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 0.71012(4) 0.67176(3) 0.71241(3) 0.02357(13) Uani d . . . 1 . .
N N3 0.7524(8) 0.4883(6) 0.8835(6) 0.0238(16) Uani d . . . 1 . .
N N10 0.7995(8) 0.6392(6) 0.9224(6) 0.0239(16) Uani d . . . 1 . .
N N19 0.4863(8) 0.7969(6) 0.5992(6) 0.0254(16) Uani d . . . 1 . .
N N26 0.6846(8) 0.7992(6) 0.4951(6) 0.0243(16) Uani d . . . 1 . .
C C2 0.7600(9) 0.5904(7) 0.8476(7) 0.0226(18) Uani d . . . 1 . .
C C4 0.7911(9) 0.4734(8) 0.9847(7) 0.028(2) Uani d . . . 1 . .
C C5 0.8034(10) 0.3851(8) 1.0561(8) 0.033(2) Uani d . . . 1 . .
H H5 0.782241 0.318744 1.040883 0.040000 Uiso calc U . R 1 . .
C C6 0.8481(11) 0.3993(10) 1.1508(8) 0.043(3) Uani d . . . 1 . .
H H6 0.860574 0.340479 1.200768 0.051000 Uiso calc U . R 1 . .
C C7 0.8756(10) 0.4972(10) 1.1754(8) 0.039(3) Uani d . . . 1 . .
H H7 0.903955 0.503659 1.241687 0.046000 Uiso calc U . R 1 . .
C C8 0.8622(10) 0.5834(8) 1.1051(7) 0.030(2) Uani d . . . 1 . .
H H8 0.880846 0.649986 1.121216 0.036000 Uiso calc U . R 1 . .
C C9 0.8201(9) 0.5704(7) 1.0089(7) 0.0239(18) Uani d . . . 1 . .
C C11 0.7930(10) 0.7535(7) 0.9172(8) 0.0269(19) Uani d . . . 1 . .
H H11A 0.866215 0.781955 0.862758 0.032000 Uiso calc U . R 1 . .
H H11B 0.814344 0.773965 0.983980 0.032000 Uiso calc U . R 1 . .
C C12 0.6411(10) 0.7955(7) 0.8931(7) 0.0249(19) Uani d . . . 1 . .
C C13 0.5552(12) 0.8569(8) 0.9577(9) 0.035(2) Uani d . . . 1 . .
H H13 0.593441 0.875473 1.016761 0.042000 Uiso calc U . R 1 . .
C C14 0.4143(12) 0.8917(8) 0.9374(9) 0.038(3) Uani d . . . 1 . .
H H14 0.357139 0.934430 0.982204 0.045000 Uiso calc U . R 1 . .
C C15 0.3560(10) 0.8649(7) 0.8524(8) 0.031(2) Uani d . . . 1 . .
H H15 0.258821 0.887720 0.838794 0.037000 Uiso calc U . R 1 . .
C C16 0.4436(10) 0.8032(7) 0.7869(7) 0.0245(19) Uani d . . . 1 . .
C C17 0.5850(9) 0.7694(6) 0.8064(7) 0.0194(16) Uani d . . . 1 . .
C C18 0.3860(9) 0.7728(8) 0.6926(7) 0.028(2) Uani d . . . 1 . .
H H18A 0.372098 0.697374 0.702842 0.033000 Uiso calc U . R 1 . .
H H18B 0.289759 0.810355 0.683157 0.033000 Uiso calc U . R 1 . .
C C20 0.4488(10) 0.8559(7) 0.5098(8) 0.027(2) Uani d . . . 1 . .
C C21 0.3161(10) 0.9074(8) 0.4837(8) 0.030(2) Uani d . . . 1 . .
H H21 0.230373 0.905586 0.530444 0.036000 Uiso calc U . R 1 . .
C C22 0.3176(11) 0.9606(8) 0.3863(8) 0.036(2) Uani d . . . 1 . .
H H22 0.231439 0.999343 0.366066 0.043000 Uiso calc U . R 1 . .
C C23 0.4429(11) 0.9593(8) 0.3157(8) 0.032(2) Uani d . . . 1 . .
H H23 0.437260 0.994179 0.247972 0.039000 Uiso calc U . R 1 . .
C C24 0.5745(11) 0.9089(8) 0.3417(8) 0.030(2) Uani d . . . 1 . .
H H24 0.659272 0.908863 0.294121 0.036000 Uiso calc U . R 1 . .
C C25 0.5751(10) 0.8584(7) 0.4414(7) 0.0266(19) Uani d . . . 1 . .
C C27 0.6274(9) 0.7619(7) 0.5898(7) 0.0205(17) Uani d . . . 1 . .
C C28 0.6818(10) 0.4164(8) 0.8317(9) 0.033(2) Uani d . . . 1 . .
H H28 0.666740 0.450760 0.760633 0.039000 Uiso calc U . R 1 . .
C C29 0.5315(11) 0.3962(10) 0.8876(10) 0.042(3) Uani d . . . 1 . .
H H29A 0.478496 0.356696 0.846510 0.063000 Uiso calc U . R 1 . .
H H29B 0.476616 0.462623 0.897051 0.063000 Uiso calc U . R 1 . .
H H29C 0.542997 0.356280 0.955114 0.063000 Uiso calc U . R 1 . .
C C30 0.7788(13) 0.3151(9) 0.8203(10) 0.047(3) Uani d . . . 1 . .
H H30A 0.734194 0.272567 0.777183 0.070000 Uiso calc U . R 1 . .
H H30B 0.788048 0.276231 0.888603 0.070000 Uiso calc U . R 1 . .
H H30C 0.875663 0.332111 0.787967 0.070000 Uiso calc U . R 1 . .
C C31 0.8379(10) 0.7804(8) 0.4526(8) 0.029(2) Uani d . . . 1 . .
H H31 0.891124 0.740601 0.509281 0.035000 Uiso calc U . R 1 . .
C C32 0.8475(13) 0.7126(10) 0.3667(9) 0.044(3) Uani d . . . 1 . .
H H32A 0.948720 0.685184 0.352740 0.065000 Uiso calc U . R 1 . .
H H32B 0.815191 0.753806 0.304305 0.065000 Uiso calc U . R 1 . .
H H32C 0.784954 0.654794 0.387118 0.065000 Uiso calc U . R 1 . .
C C33 0.9123(11) 0.8808(9) 0.4209(8) 0.035(2) Uani d . . . 1 . .
H H33A 1.013316 0.864935 0.393480 0.053000 Uiso calc U . R 1 . .
H H33B 0.911536 0.918548 0.481087 0.053000 Uiso calc U . R 1 . .
H H33C 0.860062 0.923819 0.367714 0.053000 Uiso calc U . R 1 . .
C C34 0.8439(12) 0.5700(8) 0.6240(7) 0.033(2) Uani d . . . 1 . .
H H34A 0.799646 0.564299 0.560479 0.050000 Uiso calc U . R 1 . .
H H34B 0.853934 0.501234 0.663929 0.050000 Uiso calc U . R 1 . .
H H34C 0.940406 0.597101 0.606653 0.050000 Uiso calc U . R 1 . .
Cl Cl1S 0.0025(2) 0.82586(19) 0.68102(18) 0.0293(5) Uani d . . . 1 . .
N N1M 0.1148(14) 0.1137(10) 0.8858(9) 0.059(3) Uani d . . . 1 . .
C C2M 0.0185(13) 0.0707(9) 0.8690(8) 0.037(2) Uani d . . . 1 . .
C C3M -0.0999(16) 0.0221(11) 0.8398(9) 0.052(3) Uani d . . . 1 . .
H H3MA -0.135127 -0.028626 0.896823 0.063000 Uiso calc U . R 1 . .
H H3MB -0.067623 -0.013500 0.779028 0.063000 Uiso calc U . R 1 . .
H H3MC -0.178965 0.074658 0.823447 0.063000 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'
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
C2 Au1 C27 . . 170.2(3) ?
C2 Au1 C17 . . 84.2(3) ?
C27 Au1 C17 . . 87.1(3) ?
C2 Au1 C34 . . 92.9(4) ?
C27 Au1 C34 . . 95.9(4) ?
C17 Au1 C34 . . 176.8(4) ?
C2 N3 C4 . . 108.3(8) ?
C2 N3 C28 . . 123.0(8) ?
C4 N3 C28 . . 127.1(8) ?
C2 N10 C9 . . 110.6(8) ?
C2 N10 C11 . . 122.9(7) ?
C9 N10 C11 . . 125.6(8) ?
C27 N19 C20 . . 110.9(7) ?
C27 N19 C18 . . 123.8(7) ?
C20 N19 C18 . . 125.3(7) ?
C27 N26 C25 . . 109.5(7) ?
C27 N26 C31 . . 125.6(7) ?
C25 N26 C31 . . 124.9(7) ?
N10 C2 N3 . . 108.2(8) ?
N10 C2 Au1 . . 120.3(6) ?
N3 C2 Au1 . . 131.3(7) ?
C9 C4 C5 . . 121.1(10) ?
C9 C4 N3 . . 106.7(8) ?
C5 C4 N3 . . 132.3(10) ?
C6 C5 C4 . . 116.4(10) ?
C6 C5 H5 . . 121.800000 ?
C4 C5 H5 . . 121.800000 ?
C5 C6 C7 . . 122.4(9) ?
C5 C6 H6 . . 118.800000 ?
C7 C6 H6 . . 118.800000 ?
C8 C7 C6 . . 120.8(10) ?
C8 C7 H7 . . 119.600000 ?
C6 C7 H7 . . 119.600000 ?
C7 C8 C9 . . 117.7(10) ?
C7 C8 H8 . . 121.200000 ?
C9 C8 H8 . . 121.200000 ?
N10 C9 C4 . . 106.2(8) ?
N10 C9 C8 . . 132.1(9) ?
C4 C9 C8 . . 121.7(9) ?
N10 C11 C12 . . 108.0(7) ?
N10 C11 H11A . . 110.100000 ?
C12 C11 H11A . . 110.100000 ?
N10 C11 H11B . . 110.100000 ?
C12 C11 H11B . . 110.100000 ?
H11A C11 H11B . . 108.400000 ?
C13 C12 C17 . . 119.2(9) ?
C13 C12 C11 . . 121.2(9) ?
C17 C12 C11 . . 119.6(8) ?
C12 C13 C14 . . 120.9(11) ?
C12 C13 H13 . . 119.600000 ?
C14 C13 H13 . . 119.600000 ?
C15 C14 C13 . . 120.5(10) ?
C15 C14 H14 . . 119.700000 ?
C13 C14 H14 . . 119.700000 ?
C14 C15 C16 . . 118.4(9) ?
C14 C15 H15 . . 120.800000 ?
C16 C15 H15 . . 120.800000 ?
C17 C16 C15 . . 121.1(9) ?
C17 C16 C18 . . 118.4(8) ?
C15 C16 C18 . . 120.5(8) ?
C16 C17 C12 . . 119.8(8) ?
C16 C17 Au1 . . 120.6(7) ?
C12 C17 Au1 . . 119.5(6) ?
N19 C18 C16 . . 111.6(8) ?
N19 C18 H18A . . 109.300000 ?
C16 C18 H18A . . 109.300000 ?
N19 C18 H18B . . 109.300000 ?
C16 C18 H18B . . 109.300000 ?
H18A C18 H18B . . 108.000000 ?
N19 C20 C25 . . 106.4(8) ?
N19 C20 C21 . . 131.2(9) ?
C25 C20 C21 . . 122.3(9) ?
C22 C21 C20 . . 115.8(9) ?
C22 C21 H21 . . 122.100000 ?
C20 C21 H21 . . 122.100000 ?
C21 C22 C23 . . 122.0(9) ?
C21 C22 H22 . . 119.000000 ?
C23 C22 H22 . . 119.000000 ?
C24 C23 C22 . . 122.1(9) ?
C24 C23 H23 . . 118.900000 ?
C22 C23 H23 . . 118.900000 ?
C23 C24 C25 . . 116.1(9) ?
C23 C24 H24 . . 121.900000 ?
C25 C24 H24 . . 121.900000 ?
C24 C25 C20 . . 121.5(9) ?
C24 C25 N26 . . 132.7(9) ?
C20 C25 N26 . . 105.7(8) ?
N19 C27 N26 . . 107.5(7) ?
N19 C27 Au1 . . 118.5(6) ?
N26 C27 Au1 . . 134.0(6) ?
N3 C28 C29 . . 109.9(9) ?
N3 C28 C30 . . 111.6(9) ?
C29 C28 C30 . . 112.5(9) ?
N3 C28 H28 . . 107.500000 ?
C29 C28 H28 . . 107.500000 ?
C30 C28 H28 . . 107.500000 ?
C28 C29 H29A . . 109.500000 ?
C28 C29 H29B . . 109.500000 ?
H29A C29 H29B . . 109.500000 ?
C28 C29 H29C . . 109.500000 ?
H29A C29 H29C . . 109.500000 ?
H29B C29 H29C . . 109.500000 ?
C28 C30 H30A . . 109.500000 ?
C28 C30 H30B . . 109.500000 ?
H30A C30 H30B . . 109.500000 ?
C28 C30 H30C . . 109.500000 ?
H30A C30 H30C . . 109.500000 ?
H30B C30 H30C . . 109.500000 ?
N26 C31 C32 . . 110.8(8) ?
N26 C31 C33 . . 112.1(8) ?
C32 C31 C33 . . 112.8(9) ?
N26 C31 H31 . . 106.900000 ?
C32 C31 H31 . . 106.900000 ?
C33 C31 H31 . . 106.900000 ?
C31 C32 H32A . . 109.500000 ?
C31 C32 H32B . . 109.500000 ?
H32A C32 H32B . . 109.500000 ?
C31 C32 H32C . . 109.500000 ?
H32A C32 H32C . . 109.500000 ?
H32B C32 H32C . . 109.500000 ?
C31 C33 H33A . . 109.500000 ?
C31 C33 H33B . . 109.500000 ?
H33A C33 H33B . . 109.500000 ?
C31 C33 H33C . . 109.500000 ?
H33A C33 H33C . . 109.500000 ?
H33B C33 H33C . . 109.500000 ?
Au1 C34 H34A . . 109.500000 ?
Au1 C34 H34B . . 109.500000 ?
H34A C34 H34B . . 109.500000 ?
Au1 C34 H34C . . 109.500000 ?
H34A C34 H34C . . 109.500000 ?
H34B C34 H34C . . 109.500000 ?
N1M C2M C3M . . 175.2(13) ?
C2M C3M H3MA . . 109.500000 ?
C2M C3M H3MB . . 109.500000 ?
H3MA C3M H3MB . . 109.500000 ?
C2M C3M H3MC . . 109.500000 ?
H3MA C3M H3MC . . 109.500000 ?
H3MB C3M H3MC . . 109.500000 ?
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 C2 . 2.024(9) ?
Au1 C27 . 2.044(8) ?
Au1 C17 . 2.080(9) ?
Au1 C34 . 2.108(9) ?
N3 C2 . 1.357(11) ?
N3 C4 . 1.398(12) ?
N3 C28 . 1.455(13) ?
N10 C2 . 1.330(13) ?
N10 C9 . 1.374(11) ?
N10 C11 . 1.476(12) ?
N19 C27 . 1.344(11) ?
N19 C20 . 1.379(12) ?
N19 C18 . 1.475(11) ?
N26 C27 . 1.347(11) ?
N26 C25 . 1.412(11) ?
N26 C31 . 1.480(12) ?
C4 C9 . 1.392(14) ?
C4 C5 . 1.393(13) ?
C5 C6 . 1.388(17) ?
C5 H5 . 0.950000 ?
C6 C7 . 1.401(18) ?
C6 H6 . 0.950000 ?
C7 C8 . 1.365(14) ?
C7 H7 . 0.950000 ?
C8 C9 . 1.392(14) ?
C8 H8 . 0.950000 ?
C11 C12 . 1.513(13) ?
C11 H11A . 0.990000 ?
C11 H11B . 0.990000 ?
C12 C13 . 1.382(14) ?
C12 C17 . 1.388(13) ?
C13 C14 . 1.385(16) ?
C13 H13 . 0.950000 ?
C14 C15 . 1.381(17) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.400(13) ?
C15 H15 . 0.950000 ?
C16 C17 . 1.383(12) ?
C16 C18 . 1.505(14) ?
C18 H18A . 0.990000 ?
C18 H18B . 0.990000 ?
C20 C25 . 1.396(13) ?
C20 C21 . 1.401(13) ?
C21 C22 . 1.374(14) ?
C21 H21 . 0.950000 ?
C22 C23 . 1.406(15) ?
C22 H22 . 0.950000 ?
C23 C24 . 1.387(14) ?
C23 H23 . 0.950000 ?
C24 C25 . 1.389(13) ?
C24 H24 . 0.950000 ?
C28 C29 . 1.529(13) ?
C28 C30 . 1.545(14) ?
C28 H28 . 1.000000 ?
C29 H29A . 0.980000 ?
C29 H29B . 0.980000 ?
C29 H29C . 0.980000 ?
C30 H30A . 0.980000 ?
C30 H30B . 0.980000 ?
C30 H30C . 0.980000 ?
C31 C32 . 1.507(16) ?
C31 C33 . 1.517(14) ?
C31 H31 . 1.000000 ?
C32 H32A . 0.980000 ?
C32 H32B . 0.980000 ?
C32 H32C . 0.980000 ?
C33 H33A . 0.980000 ?
C33 H33B . 0.980000 ?
C33 H33C . 0.980000 ?
C34 H34A . 0.980000 ?
C34 H34B . 0.980000 ?
C34 H34C . 0.980000 ?
N1M C2M . 1.144(16) ?
C2M C3M . 1.416(17) ?
C3M H3MA . 0.980000 ?
C3M H3MB . 0.980000 ?
C3M H3MC . 0.980000 ?
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
C9 N10 C2 N3 . . . . 0.6(10) ?
C11 N10 C2 N3 . . . . -168.6(7) ?
C9 N10 C2 Au1 . . . . 176.5(6) ?
C11 N10 C2 Au1 . . . . 7.3(11) ?
C4 N3 C2 N10 . . . . -0.9(9) ?
C28 N3 C2 N10 . . . . 165.8(8) ?
C4 N3 C2 Au1 . . . . -176.3(6) ?
C28 N3 C2 Au1 . . . . -9.5(13) ?
C2 N3 C4 C9 . . . . 0.9(9) ?
C28 N3 C4 C9 . . . . -165.2(8) ?
C2 N3 C4 C5 . . . . -179.0(9) ?
C28 N3 C4 C5 . . . . 14.9(15) ?
C9 C4 C5 C6 . . . . -1.1(13) ?
N3 C4 C5 C6 . . . . 178.8(9) ?
C4 C5 C6 C7 . . . . 1.9(14) ?
C5 C6 C7 C8 . . . . -1.4(15) ?
C6 C7 C8 C9 . . . . 0.1(14) ?
C2 N10 C9 C4 . . . . 0.0(10) ?
C11 N10 C9 C4 . . . . 168.8(8) ?
C2 N10 C9 C8 . . . . 179.4(9) ?
C11 N10 C9 C8 . . . . -11.7(15) ?
C5 C4 C9 N10 . . . . 179.4(8) ?
N3 C4 C9 N10 . . . . -0.5(9) ?
C5 C4 C9 C8 . . . . -0.1(13) ?
N3 C4 C9 C8 . . . . 179.9(8) ?
C7 C8 C9 N10 . . . . -178.7(9) ?
C7 C8 C9 C4 . . . . 0.6(13) ?
C2 N10 C11 C12 . . . . 52.2(11) ?
C9 N10 C11 C12 . . . . -115.3(9) ?
N10 C11 C12 C13 . . . . 122.9(9) ?
N10 C11 C12 C17 . . . . -55.1(10) ?
C17 C12 C13 C14 . . . . 0.6(14) ?
C11 C12 C13 C14 . . . . -177.4(9) ?
C12 C13 C14 C15 . . . . 0.6(15) ?
C13 C14 C15 C16 . . . . -1.0(14) ?
C14 C15 C16 C17 . . . . 0.2(13) ?
C14 C15 C16 C18 . . . . -179.3(8) ?
C15 C16 C17 C12 . . . . 0.9(12) ?
C18 C16 C17 C12 . . . . -179.5(8) ?
C15 C16 C17 Au1 . . . . 176.9(6) ?
C18 C16 C17 Au1 . . . . -3.6(10) ?
C13 C12 C17 C16 . . . . -1.3(13) ?
C11 C12 C17 C16 . . . . 176.7(8) ?
C13 C12 C17 Au1 . . . . -177.3(7) ?
C11 C12 C17 Au1 . . . . 0.7(11) ?
C27 N19 C18 C16 . . . . 55.6(12) ?
C20 N19 C18 C16 . . . . -125.7(10) ?
C17 C16 C18 N19 . . . . -51.0(11) ?
C15 C16 C18 N19 . . . . 128.6(8) ?
C27 N19 C20 C25 . . . . -0.7(11) ?
C18 N19 C20 C25 . . . . -179.5(9) ?
C27 N19 C20 C21 . . . . 179.8(10) ?
C18 N19 C20 C21 . . . . 0.9(17) ?
N19 C20 C21 C22 . . . . 179.6(11) ?
C25 C20 C21 C22 . . . . 0.1(15) ?
C20 C21 C22 C23 . . . . 2.8(16) ?
C21 C22 C23 C24 . . . . -3.4(18) ?
C22 C23 C24 C25 . . . . 0.8(16) ?
C23 C24 C25 C20 . . . . 2.1(15) ?
C23 C24 C25 N26 . . . . 179.3(10) ?
N19 C20 C25 C24 . . . . 177.8(9) ?
C21 C20 C25 C24 . . . . -2.6(16) ?
N19 C20 C25 N26 . . . . -0.1(11) ?
C21 C20 C25 N26 . . . . 179.5(9) ?
C27 N26 C25 C24 . . . . -176.7(11) ?
C31 N26 C25 C24 . . . . 2.6(17) ?
C27 N26 C25 C20 . . . . 0.8(11) ?
C31 N26 C25 C20 . . . . -179.9(9) ?
C20 N19 C27 N26 . . . . 1.2(11) ?
C18 N19 C27 N26 . . . . -179.9(9) ?
C20 N19 C27 Au1 . . . . -179.9(6) ?
C18 N19 C27 Au1 . . . . -1.0(12) ?
C25 N26 C27 N19 . . . . -1.2(11) ?
C31 N26 C27 N19 . . . . 179.5(9) ?
C25 N26 C27 Au1 . . . . -180.0(7) ?
C31 N26 C27 Au1 . . . . 0.8(15) ?
C2 N3 C28 C29 . . . . -102.4(10) ?
C4 N3 C28 C29 . . . . 61.8(12) ?
C2 N3 C28 C30 . . . . 132.1(9) ?
C4 N3 C28 C30 . . . . -63.7(12) ?
C27 N26 C31 C32 . . . . 111.4(11) ?
C25 N26 C31 C32 . . . . -67.8(12) ?
C27 N26 C31 C33 . . . . -121.7(10) ?
C25 N26 C31 C33 . . . . 59.2(12) ?
