#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/54/7105460.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_7105460
loop_
_publ_author_name
'Gaillard, Sylvain'
'Slawin, Alexandra M. Z.'
'Nolan, Steven P.'
_publ_section_title
;
 A N-heterocyclic carbene gold hydroxide complex: a golden synthon
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              2742
_journal_paper_doi               10.1039/c0cc00018c
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C35 H41 Au N2,C H Cl3'
_chemical_formula_sum            'C36 H42 Au Cl3 N2'
_chemical_formula_weight         806.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.880(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8026(15)
_cell_length_b                   14.985(2)
_cell_length_c                   22.788(3)
_cell_measurement_reflns_used    12580
_cell_measurement_temperature    366(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.8
_cell_volume                     3622.5(8)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      366(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18875
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    4.308
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.5254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.164
_refine_diff_density_min         -2.350
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0593P)²+28.3687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                5581
_reflns_number_total             6450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc00018c.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3622.6(8)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7105460
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.26244(2) 0.421399(17) 0.843652(10) 0.01758(11) Uani 1 1 d . . .
C1 C 0.2772(6) 0.5420(5) 0.8062(3) 0.0184(13) Uani 1 1 d . . .
N2 N 0.2467(5) 0.5652(4) 0.7481(3) 0.0201(12) Uani 1 1 d . . .
C3 C 0.2761(6) 0.6528(4) 0.7393(3) 0.0187(14) Uani 1 1 d . . .
H3A H 0.2641 0.6829 0.7030 0.022 Uiso 1 1 calc R . .
C4 C 0.3256(6) 0.6866(5) 0.7935(3) 0.0215(14) Uani 1 1 d . . .
H4A H 0.3538 0.7447 0.8019 0.026 Uiso 1 1 calc R . .
N5 N 0.3262(5) 0.6176(4) 0.8341(2) 0.0196(12) Uani 1 1 d . . .
C6 C 0.1837(6) 0.5051(5) 0.7022(3) 0.0200(14) Uani 1 1 d . . .
C7 C 0.0522(7) 0.5150(5) 0.6847(3) 0.0259(16) Uani 1 1 d . . .
C8 C -0.0080(7) 0.4563(6) 0.6415(3) 0.0301(17) Uani 1 1 d . . .
H8A H -0.0949 0.4598 0.6291 0.036 Uiso 1 1 calc R . .
C9 C 0.0589(8) 0.3928(6) 0.6166(3) 0.0320(18) Uani 1 1 d . . .
H9A H 0.0165 0.3542 0.5877 0.038 Uiso 1 1 calc R . .
C10 C 0.1881(7) 0.3859(5) 0.6341(3) 0.0261(15) Uani 1 1 d . . .
H10A H 0.2316 0.3426 0.6168 0.031 Uiso 1 1 calc R . .
C11 C 0.2545(7) 0.4432(5) 0.6774(3) 0.0217(14) Uani 1 1 d . . .
C12 C -0.0214(7) 0.5866(6) 0.7105(3) 0.0319(18) Uani 1 1 d . . .
H12A H 0.0371 0.6164 0.7427 0.038 Uiso 1 1 calc R . .
C13 C -0.0696(8) 0.6566(6) 0.6633(4) 0.040(2) Uani 1 1 d . . .
H13A H 0.0001 0.6814 0.6482 0.060 Uiso 1 1 calc R . .
H13B H -0.1118 0.7032 0.6808 0.060 Uiso 1 1 calc R . .
H13C H -0.1275 0.6294 0.6312 0.060 Uiso 1 1 calc R . .
C14 C -0.1300(10) 0.5485(8) 0.7379(5) 0.056(3) Uani 1 1 d . . .
H14A H -0.1732 0.5963 0.7535 0.085 Uiso 1 1 calc R . .
H14B H -0.0966 0.5080 0.7696 0.085 Uiso 1 1 calc R . .
H14C H -0.1879 0.5173 0.7077 0.085 Uiso 1 1 calc R . .
C15 C 0.3973(7) 0.4380(5) 0.6951(3) 0.0260(16) Uani 1 1 d . . .
H15A H 0.4244 0.4855 0.7242 0.031 Uiso 1 1 calc R . .
C16 C 0.4596(7) 0.4553(6) 0.6412(4) 0.0330(18) Uani 1 1 d . . .
H16A H 0.4306 0.5113 0.6232 0.050 Uiso 1 1 calc R . .
H16B H 0.4378 0.4082 0.6125 0.050 Uiso 1 1 calc R . .
H16C H 0.5495 0.4572 0.6540 0.050 Uiso 1 1 calc R . .
C17 C 0.4419(8) 0.3494(6) 0.7251(4) 0.0357(19) Uani 1 1 d . . .
H17A H 0.4019 0.3400 0.7588 0.053 Uiso 1 1 calc R . .
H17B H 0.5317 0.3510 0.7383 0.053 Uiso 1 1 calc R . .
H17C H 0.4203 0.3016 0.6970 0.053 Uiso 1 1 calc R . .
C18 C 0.3743(6) 0.6254(5) 0.8974(3) 0.0203(14) Uani 1 1 d . . .
C19 C 0.5053(6) 0.6274(5) 0.9172(3) 0.0225(15) Uani 1 1 d . . .
C20 C 0.5501(7) 0.6350(6) 0.9790(3) 0.0345(19) Uani 1 1 d . . .
H20A H 0.6364 0.6366 0.9938 0.041 Uiso 1 1 calc R . .
C21 C 0.4665(7) 0.6403(6) 1.0181(3) 0.0361(19) Uani 1 1 d . . .
H21A H 0.4973 0.6438 1.0590 0.043 Uiso 1 1 calc R . .
C22 C 0.3389(7) 0.6404(6) 0.9972(3) 0.0323(18) Uani 1 1 d . . .
H22A H 0.2846 0.6459 1.0242 0.039 Uiso 1 1 calc R . .
C23 C 0.2889(6) 0.6326(5) 0.9370(3) 0.0214(14) Uani 1 1 d . . .
C24 C 0.5959(7) 0.6178(6) 0.8739(3) 0.0287(17) Uani 1 1 d . . .
H24A H 0.5520 0.6387 0.8347 0.034 Uiso 1 1 calc R . .
C25 C 0.6299(10) 0.5211(7) 0.8674(5) 0.052(3) Uani 1 1 d . . .
H25A H 0.5543 0.4866 0.8559 0.079 Uiso 1 1 calc R . .
H25B H 0.6761 0.4994 0.9048 0.079 Uiso 1 1 calc R . .
H25C H 0.6808 0.5158 0.8373 0.079 Uiso 1 1 calc R . .
C26 C 0.7136(8) 0.6746(8) 0.8919(4) 0.051(3) Uani 1 1 d . . .
H26A H 0.7675 0.6668 0.8633 0.077 Uiso 1 1 calc R . .
H26B H 0.7575 0.6566 0.9307 0.077 Uiso 1 1 calc R . .
H26C H 0.6900 0.7363 0.8930 0.077 Uiso 1 1 calc R . .
C27 C 0.1463(6) 0.6331(6) 0.9168(3) 0.0284(17) Uani 1 1 d . . .
H27A H 0.1279 0.6355 0.8730 0.034 Uiso 1 1 calc R . .
C28 C 0.0854(8) 0.7145(6) 0.9403(4) 0.040(2) Uani 1 1 d . . .
H28A H 0.1222 0.7680 0.9280 0.060 Uiso 1 1 calc R . .
H28B H 0.0992 0.7123 0.9832 0.060 Uiso 1 1 calc R . .
H28C H -0.0035 0.7144 0.9246 0.060 Uiso 1 1 calc R . .
C29 C 0.0866(8) 0.5476(7) 0.9362(5) 0.047(2) Uani 1 1 d . . .
H29A H 0.1249 0.4965 0.9215 0.070 Uiso 1 1 calc R . .
H29B H -0.0022 0.5477 0.9201 0.070 Uiso 1 1 calc R . .
H29C H 0.0998 0.5452 0.9790 0.070 Uiso 1 1 calc R . .
C30 C 0.2516(6) 0.3051(5) 0.8832(3) 0.0214(14) Uani 1 1 d . . .
C31 C 0.2460(6) 0.2390(5) 0.9126(3) 0.0215(14) Uani 1 1 d . . .
C32 C 0.2352(7) 0.1610(5) 0.9494(3) 0.0226(15) Uani 1 1 d . . .
C33 C 0.3249(7) 0.0926(5) 0.9563(3) 0.0240(15) Uani 1 1 d . . .
H33A H 0.3933 0.0967 0.9370 0.029 Uiso 1 1 calc R . .
C34 C 0.3129(7) 0.0190(5) 0.9914(3) 0.0294(17) Uani 1 1 d . . .
H34A H 0.3726 -0.0264 0.9953 0.035 Uiso 1 1 calc R . .
C35 C 0.2121(8) 0.0129(6) 1.0206(4) 0.039(2) Uani 1 1 d . . .
H35A H 0.2040 -0.0366 1.0441 0.046 Uiso 1 1 calc R . .
C36 C 0.1238(8) 0.0801(6) 1.0149(4) 0.038(2) Uani 1 1 d . . .
H36A H 0.0559 0.0757 1.0344 0.046 Uiso 1 1 calc R . .
C37 C 0.1356(8) 0.1536(6) 0.9803(4) 0.0361(19) Uani 1 1 d . . .
H37A H 0.0763 0.1992 0.9774 0.043 Uiso 1 1 calc R . .
C41 C 0.9402(8) 0.2794(6) 0.8208(4) 0.041(2) Uani 1 1 d . . .
H41A H 1.0293 0.2966 0.8299 0.049 Uiso 1 1 calc R . .
Cl1 Cl 0.8818(5) 0.3019(3) 0.74599(14) 0.1116(16) Uani 1 1 d . . .
Cl2 Cl 0.9292(2) 0.16638(17) 0.83329(16) 0.0673(8) Uani 1 1 d . . .
Cl3 Cl 0.8579(3) 0.3434(2) 0.86510(12) 0.0631(7) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 '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'
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
C30 Au1 C1 177.8(3) . . ?
N2 C1 N5 104.3(6) . . ?
N2 C1 Au1 128.4(5) . . ?
N5 C1 Au1 127.2(5) . . ?
C1 N2 C3 111.7(6) . . ?
C1 N2 C6 122.9(6) . . ?
C3 N2 C6 125.3(6) . . ?
C4 C3 N2 106.8(6) . . ?
C4 C3 H3A 126.6 . . ?
N2 C3 H3A 126.6 . . ?
C3 C4 N5 106.4(6) . . ?
C3 C4 H4A 126.8 . . ?
N5 C4 H4A 126.8 . . ?
C1 N5 C4 110.9(6) . . ?
C1 N5 C18 124.8(6) . . ?
C4 N5 C18 124.2(6) . . ?
C11 C6 C7 124.0(6) . . ?
C11 C6 N2 119.3(6) . . ?
C7 C6 N2 116.7(6) . . ?
C8 C7 C6 116.4(7) . . ?
C8 C7 C12 120.9(7) . . ?
C6 C7 C12 122.6(7) . . ?
C9 C8 C7 121.2(7) . . ?
C9 C8 H8A 119.4 . . ?
C7 C8 H8A 119.4 . . ?
C8 C9 C10 120.8(7) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
C9 C10 C11 120.8(7) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
C6 C11 C10 116.7(7) . . ?
C6 C11 C15 122.4(6) . . ?
C10 C11 C15 120.9(7) . . ?
C7 C12 C13 110.3(6) . . ?
C7 C12 C14 112.9(7) . . ?
C13 C12 C14 110.9(7) . . ?
C7 C12 H12A 107.5 . . ?
C13 C12 H12A 107.5 . . ?
C14 C12 H12A 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C17 112.5(6) . . ?
C11 C15 C16 110.8(6) . . ?
C17 C15 C16 110.9(6) . . ?
C11 C15 H15A 107.5 . . ?
C17 C15 H15A 107.5 . . ?
C16 C15 H15A 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 122.3(6) . . ?
C19 C18 N5 118.4(6) . . ?
C23 C18 N5 119.3(6) . . ?
C18 C19 C20 117.4(6) . . ?
C18 C19 C24 121.5(6) . . ?
C20 C19 C24 121.0(6) . . ?
C21 C20 C19 120.4(7) . . ?
C21 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C22 C21 C20 120.8(7) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C21 C22 C23 121.6(7) . . ?
C21 C22 H22A 119.2 . . ?
C23 C22 H22A 119.2 . . ?
C22 C23 C18 117.5(6) . . ?
C22 C23 C27 118.9(6) . . ?
C18 C23 C27 123.6(6) . . ?
C25 C24 C26 110.9(7) . . ?
C25 C24 C19 110.6(7) . . ?
C26 C24 C19 112.4(7) . . ?
C25 C24 H24A 107.6 . . ?
C26 C24 H24A 107.6 . . ?
C19 C24 H24A 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 112.0(6) . . ?
C23 C27 C29 111.4(7) . . ?
C28 C27 C29 109.4(6) . . ?
C23 C27 H27A 107.9 . . ?
C28 C27 H27A 107.9 . . ?
C29 C27 H27A 107.9 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 Au1 173.5(6) . . ?
C30 C31 C32 177.3(7) . . ?
C37 C32 C33 118.0(7) . . ?
C37 C32 C31 120.5(7) . . ?
C33 C32 C31 121.5(6) . . ?
C34 C33 C32 120.7(7) . . ?
C34 C33 H33A 119.6 . . ?
C32 C33 H33A 119.6 . . ?
C35 C34 C33 119.9(7) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C36 C35 C34 120.1(8) . . ?
C36 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
C37 C36 C35 120.2(8) . . ?
C37 C36 H36A 119.9 . . ?
C35 C36 H36A 119.9 . . ?
C36 C37 C32 121.0(8) . . ?
C36 C37 H37A 119.5 . . ?
C32 C37 H37A 119.5 . . ?
Cl2 C41 Cl1 109.3(5) . . ?
Cl2 C41 Cl3 112.6(5) . . ?
Cl1 C41 Cl3 109.3(5) . . ?
Cl2 C41 H41A 108.5 . . ?
Cl1 C41 H41A 108.5 . . ?
Cl3 C41 H41A 108.5 . . ?
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 C30 1.976(7) . ?
Au1 C1 2.018(7) . ?
C1 N2 1.348(9) . ?
C1 N5 1.357(9) . ?
N2 C3 1.374(9) . ?
N2 C6 1.450(9) . ?
C3 C4 1.349(10) . ?
C3 H3A 0.9300 . ?
C4 N5 1.387(9) . ?
C4 H4A 0.9300 . ?
N5 C18 1.442(8) . ?
C6 C11 1.388(10) . ?
C6 C7 1.409(10) . ?
C7 C8 1.387(11) . ?
C7 C12 1.519(11) . ?
C8 C9 1.380(12) . ?
C8 H8A 0.9300 . ?
C9 C10 1.381(11) . ?
C9 H9A 0.9300 . ?
C10 C11 1.399(11) . ?
C10 H10A 0.9300 . ?
C11 C15 1.522(10) . ?
C12 C13 1.522(12) . ?
C12 C14 1.539(12) . ?
C12 H12A 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C17 1.528(11) . ?
C15 C16 1.530(10) . ?
C15 H15A 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.402(9) . ?
C18 C23 1.411(9) . ?
C19 C20 1.405(10) . ?
C19 C24 1.522(10) . ?
C20 C21 1.385(11) . ?
C20 H20A 0.9300 . ?
C21 C22 1.371(11) . ?
C21 H21A 0.9300 . ?
C22 C23 1.381(10) . ?
C22 H22A 0.9300 . ?
C23 C27 1.522(9) . ?
C24 C25 1.509(13) . ?
C24 C26 1.521(11) . ?
C24 H24A 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.531(11) . ?
C27 C29 1.536(12) . ?
C27 H27A 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.203(10) . ?
C31 C32 1.457(10) . ?
C32 C37 1.396(10) . ?
C32 C33 1.399(10) . ?
C33 C34 1.383(10) . ?
C33 H33A 0.9300 . ?
C34 C35 1.383(11) . ?
C34 H34A 0.9300 . ?
C35 C36 1.376(12) . ?
C35 H35A 0.9300 . ?
C36 C37 1.375(12) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?
C41 Cl2 1.725(9) . ?
C41 Cl1 1.735(10) . ?
C41 Cl3 1.752(9) . ?
C41 H41A 0.9800 . ?
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
N5 C1 N2 C3 0.3(7) . . . . ?
Au1 C1 N2 C3 -176.9(5) . . . . ?
N5 C1 N2 C6 -176.2(6) . . . . ?
Au1 C1 N2 C6 6.6(9) . . . . ?
C1 N2 C3 C4 -0.6(8) . . . . ?
C6 N2 C3 C4 175.8(6) . . . . ?
N2 C3 C4 N5 0.6(7) . . . . ?
N2 C1 N5 C4 0.1(7) . . . . ?
Au1 C1 N5 C4 177.3(5) . . . . ?
N2 C1 N5 C18 -179.1(6) . . . . ?
Au1 C1 N5 C18 -1.8(9) . . . . ?
C3 C4 N5 C1 -0.4(7) . . . . ?
C3 C4 N5 C18 178.7(6) . . . . ?
C1 N2 C6 C11 -83.0(8) . . . . ?
C3 N2 C6 C11 101.0(8) . . . . ?
C1 N2 C6 C7 98.1(8) . . . . ?
C3 N2 C6 C7 -77.9(8) . . . . ?
C11 C6 C7 C8 2.3(10) . . . . ?
N2 C6 C7 C8 -178.9(6) . . . . ?
C11 C6 C7 C12 -176.7(7) . . . . ?
N2 C6 C7 C12 2.1(10) . . . . ?
C6 C7 C8 C9 -1.0(11) . . . . ?
C12 C7 C8 C9 178.0(7) . . . . ?
C7 C8 C9 C10 0.0(12) . . . . ?
C8 C9 C10 C11 -0.1(12) . . . . ?
C7 C6 C11 C10 -2.4(10) . . . . ?
N2 C6 C11 C10 178.8(6) . . . . ?
C7 C6 C11 C15 176.7(7) . . . . ?
N2 C6 C11 C15 -2.1(10) . . . . ?
C9 C10 C11 C6 1.2(11) . . . . ?
C9 C10 C11 C15 -177.8(6) . . . . ?
C8 C7 C12 C13 -68.4(9) . . . . ?
C6 C7 C12 C13 110.5(8) . . . . ?
C8 C7 C12 C14 56.3(10) . . . . ?
C6 C7 C12 C14 -124.7(8) . . . . ?
C6 C11 C15 C17 116.2(8) . . . . ?
C10 C11 C15 C17 -64.8(9) . . . . ?
C6 C11 C15 C16 -119.0(8) . . . . ?
C10 C11 C15 C16 60.0(9) . . . . ?
C1 N5 C18 C19 104.2(8) . . . . ?
C4 N5 C18 C19 -74.8(9) . . . . ?
C1 N5 C18 C23 -77.1(9) . . . . ?
C4 N5 C18 C23 103.9(8) . . . . ?
C23 C18 C19 C20 1.3(11) . . . . ?
N5 C18 C19 C20 180.0(7) . . . . ?
C23 C18 C19 C24 178.9(7) . . . . ?
N5 C18 C19 C24 -2.4(11) . . . . ?
C18 C19 C20 C21 0.1(12) . . . . ?
C24 C19 C20 C21 -177.6(8) . . . . ?
C19 C20 C21 C22 -1.7(14) . . . . ?
C20 C21 C22 C23 2.0(14) . . . . ?
C21 C22 C23 C18 -0.6(12) . . . . ?
C21 C22 C23 C27 179.9(8) . . . . ?
C19 C18 C23 C22 -1.0(11) . . . . ?
N5 C18 C23 C22 -179.7(7) . . . . ?
C19 C18 C23 C27 178.4(7) . . . . ?
N5 C18 C23 C27 -0.2(11) . . . . ?
C18 C19 C24 C25 -91.0(9) . . . . ?
C20 C19 C24 C25 86.5(9) . . . . ?
C18 C19 C24 C26 144.4(8) . . . . ?
C20 C19 C24 C26 -38.0(11) . . . . ?
C22 C23 C27 C28 53.5(10) . . . . ?
C18 C23 C27 C28 -126.0(8) . . . . ?
C22 C23 C27 C29 -69.5(9) . . . . ?
C18 C23 C27 C29 111.0(8) . . . . ?
C37 C32 C33 C34 1.6(11) . . . . ?
C31 C32 C33 C34 -179.9(6) . . . . ?
C32 C33 C34 C35 -0.6(11) . . . . ?
C33 C34 C35 C36 -0.1(12) . . . . ?
C34 C35 C36 C37 -0.2(13) . . . . ?
C35 C36 C37 C32 1.3(13) . . . . ?
C33 C32 C37 C36 -2.0(12) . . . . ?
C31 C32 C37 C36 179.5(7) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653198
