#------------------------------------------------------------------------------
#$Date: 2020-07-09 06:19:21 +0300 (Thu, 09 Jul 2020) $
#$Revision: 254123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/36/4003618.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_4003618
loop_
_publ_author_name
'Chotard, Florian'
'Sivchik, Vasily'
'Linnolahti, Mikko'
'Bochmann, Manfred'
'Romanov, Alexander S.'
_publ_section_title
;
 Mono- versus Bicyclic Carbene Metal Amide Photoemitters: Which Design
 Leads to the Best Performance?
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.0c01769
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C40 H49 Au N2, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H53 Au Cl4 N2'
_chemical_formula_weight         924.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.128(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.5956(6)
_cell_length_b                   16.5409(6)
_cell_length_c                   12.0346(11)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    140.0(5)
_cell_measurement_theta_max      32.6150
_cell_measurement_theta_min      3.6120
_cell_volume                     1980.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,                             
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)      
(compiled Aug 13 2014,18:06:01)                                
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,                             
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)      
(compiled Aug 13 2014,18:06:01)                                
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,                             
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)      
(compiled Aug 13 2014,18:06:01)                                
;
_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    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140.0(5)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24931
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.638
_diffrn_reflns_theta_min         3.052
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.016
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       block
_exptl_crystal_F_000             932
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.040
_refine_diff_density_min         -1.582
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details
;
 Flack x determined using 4936 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         12661
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0313P)²+1.5566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0709
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    0.959
_reflns_Friedel_fraction_max     0.820
_reflns_number_gt                11724
_reflns_number_total             12661
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm0c01769_si_003.cif
_cod_data_source_block           6CAACAuCz
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'direct methods' was
changed to 'direct'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4003618
_shelx_shelxl_version_number     2018/3
_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   0.501
_shelx_estimated_absorpt_t_min   0.379
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C41 = Cl2-C41
 1.7602 with sigma of 0.002
 Cl1-Cl2
 2.9338 with sigma of 0.004
 Cl3B-C42B = Cl4B-C42B
 1.7602 with sigma of 0.002
 Cl3B-Cl4B
 2.9338 with sigma of 0.004
 Cl3A-C42A = Cl4A-C42A
 1.7602 with sigma of 0.002
 Cl3A-Cl4B
 2.9338 with sigma of 0.004
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1) = Uanis(Cl2)
Uanis(Cl3B) = Uanis(Cl4B)
Uanis(Cl3A) = Uanis(Cl4A)
Uanis(C42A) = Uanis(C42B)
4. Others
 Sof(Cl3B)=Sof(Cl4B)=Sof(C42B)=Sof(H42C)=Sof(H42D)=1-FVAR(1)
 Sof(Cl3A)=Sof(Cl4A)=Sof(C42A)=Sof(H42A)=Sof(H42B)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C20(H20), C22(H22), C24(H24), C26(H26)
5.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C21(H21A,H21B), C23(H23A,H23B), C25(H25A,H25B),
 C27(H27A,H27B), C28(H28A,H28B), C41(H41A,H41B), C42A(H42A,H42B), C42B(H42C,
 H42D)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
 C37(H37), C38(H38), C39(H39)
5.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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 1.34633(2) -0.17463(4) -0.12213(2) 0.01516(4) Uani 1 1 d . . . . .
N1 N 1.5264(4) -0.3068(2) -0.0342(4) 0.0163(8) Uani 1 1 d . . . . .
N2 N 1.2527(5) -0.0897(3) -0.2435(4) 0.0185(8) Uani 1 1 d . . . . .
C1 C 1.4360(5) -0.2631(3) -0.0088(4) 0.0149(9) Uani 1 1 d . . . . .
C2 C 1.3983(5) -0.2872(3) 0.0978(4) 0.0165(9) Uani 1 1 d . . . . .
C3 C 1.3941(7) -0.3807(4) 0.0936(6) 0.0250(12) Uani 1 1 d . . . . .
H3A H 1.357915 -0.401634 0.153652 0.030 Uiso 1 1 calc R . . . .
H3B H 1.334281 -0.399020 0.014670 0.030 Uiso 1 1 calc R . . . .
C4 C 1.5339(7) -0.4130(3) 0.1176(5) 0.0280(12) Uani 1 1 d . . . . .
H4A H 1.530311 -0.472772 0.115236 0.034 Uiso 1 1 calc R . . . .
H4B H 1.591190 -0.396714 0.198377 0.034 Uiso 1 1 calc R . . . .
C5 C 1.5988(6) -0.3834(3) 0.0298(5) 0.0239(11) Uani 1 1 d . . . . .
C6 C 1.5644(5) -0.2807(3) -0.1352(4) 0.0168(9) Uani 1 1 d . . . . .
C7 C 1.6744(5) -0.2279(3) -0.1143(5) 0.0205(10) Uani 1 1 d . . . . .
C8 C 1.7191(6) -0.2116(4) -0.2083(6) 0.0277(12) Uani 1 1 d . . . . .
H8 H 1.794622 -0.177239 -0.195671 0.033 Uiso 1 1 calc R . . . .
C9 C 1.6565(6) -0.2439(4) -0.3186(6) 0.0296(13) Uani 1 1 d . . . . .
H9 H 1.691714 -0.234310 -0.380123 0.036 Uiso 1 1 calc R . . . .
C10 C 1.5432(6) -0.2901(4) -0.3400(5) 0.0255(11) Uani 1 1 d . . . . .
H10 H 1.497069 -0.308763 -0.418155 0.031 Uiso 1 1 calc R . . . .
C11 C 1.4934(5) -0.3105(3) -0.2496(5) 0.0193(10) Uani 1 1 d . . . . .
C12 C 1.3623(6) -0.3574(3) -0.2833(5) 0.0237(11) Uani 1 1 d . . . . .
H12 H 1.342903 -0.369851 -0.209468 0.028 Uiso 1 1 calc R . . . .
C13 C 1.2471(7) -0.3063(4) -0.3641(6) 0.0298(14) Uani 1 1 d . . . . .
H13A H 1.241190 -0.255569 -0.324159 0.045 Uiso 1 1 calc GR . . . .
H13B H 1.162447 -0.336149 -0.382362 0.045 Uiso 1 1 calc GR . . . .
H13C H 1.263695 -0.294455 -0.437675 0.045 Uiso 1 1 calc GR . . . .
C14 C 1.3661(7) -0.4374(4) -0.3474(6) 0.0347(14) Uani 1 1 d . . . . .
H14A H 1.379436 -0.426049 -0.422491 0.052 Uiso 1 1 calc GR . . . .
H14B H 1.280985 -0.466320 -0.362900 0.052 Uiso 1 1 calc GR . . . .
H14C H 1.440329 -0.470928 -0.297533 0.052 Uiso 1 1 calc GR . . . .
C15 C 1.7382(5) -0.1833(5) 0.0013(5) 0.0227(12) Uani 1 1 d . . . . .
H15 H 1.708409 -0.209625 0.062875 0.027 Uiso 1 1 calc R . . . .
C16 C 1.6905(7) -0.0951(4) -0.0120(6) 0.0310(13) Uani 1 1 d . . . . .
H16A H 1.717060 -0.068648 -0.073455 0.047 Uiso 1 1 calc GR . . . .
H16B H 1.731642 -0.066742 0.063368 0.047 Uiso 1 1 calc GR . . . .
H16C H 1.592459 -0.093540 -0.034374 0.047 Uiso 1 1 calc GR . . . .
C17 C 1.8925(6) -0.1863(5) 0.0431(6) 0.0349(17) Uani 1 1 d . . . . .
H17A H 1.921756 -0.241657 0.036181 0.052 Uiso 1 1 calc GR . . . .
H17B H 1.929655 -0.168847 0.125898 0.052 Uiso 1 1 calc GR . . . .
H17C H 1.924587 -0.150140 -0.006038 0.052 Uiso 1 1 calc GR . . . .
C18 C 1.7486(7) -0.3660(4) 0.0922(6) 0.0331(14) Uani 1 1 d . . . . .
H18A H 1.789099 -0.350385 0.033418 0.050 Uiso 1 1 calc GR . . . .
H18B H 1.793236 -0.414556 0.134131 0.050 Uiso 1 1 calc GR . . . .
H18C H 1.759194 -0.321784 0.148964 0.050 Uiso 1 1 calc GR . . . .
C19 C 1.5835(9) -0.4496(4) -0.0637(6) 0.0343(16) Uani 1 1 d . . . . .
H19A H 1.488209 -0.463301 -0.101135 0.052 Uiso 1 1 calc GR . . . .
H19B H 1.633517 -0.497872 -0.025543 0.052 Uiso 1 1 calc GR . . . .
H19C H 1.619011 -0.429954 -0.123880 0.052 Uiso 1 1 calc GR . . . .
C20 C 1.5053(5) -0.2549(3) 0.2152(4) 0.0198(10) Uani 1 1 d . . . . .
H20 H 1.596791 -0.272766 0.218799 0.024 Uiso 1 1 calc R . . . .
C21 C 1.4751(7) -0.2903(4) 0.3207(5) 0.0283(12) Uani 1 1 d . . . . .
H21A H 1.544120 -0.272235 0.395386 0.034 Uiso 1 1 calc R . . . .
H21B H 1.477622 -0.350102 0.317878 0.034 Uiso 1 1 calc R . . . .
C22 C 1.3349(6) -0.2622(4) 0.3170(5) 0.0280(12) Uani 1 1 d . . . . .
H22 H 1.314448 -0.286638 0.384924 0.034 Uiso 1 1 calc R . . . .
C23 C 1.2258(6) -0.2872(4) 0.2004(5) 0.0266(12) Uani 1 1 d . . . . .
H23A H 1.137403 -0.266336 0.198199 0.032 Uiso 1 1 calc R . . . .
H23B H 1.220399 -0.346865 0.194894 0.032 Uiso 1 1 calc R . . . .
C24 C 1.2602(5) -0.2527(3) 0.0952(5) 0.0194(10) Uani 1 1 d . . . . .
H24 H 1.188883 -0.268998 0.019480 0.023 Uiso 1 1 calc R . . . .
C25 C 1.2591(6) -0.1600(3) 0.1080(5) 0.0217(14) Uani 1 1 d . . . . .
H25A H 1.276304 -0.134215 0.040337 0.026 Uiso 1 1 calc R . . . .
H25B H 1.169642 -0.142160 0.107290 0.026 Uiso 1 1 calc R . . . .
C26 C 1.3666(7) -0.1337(3) 0.2235(5) 0.0255(12) Uani 1 1 d . . . . .
H26 H 1.366940 -0.073430 0.229640 0.031 Uiso 1 1 calc R . . . .
C27 C 1.3366(6) -0.1707(7) 0.3282(4) 0.0321(12) Uani 1 1 d . . . . .
H27A H 1.406435 -0.154095 0.403303 0.039 Uiso 1 1 calc R . . . .
H27B H 1.248458 -0.151348 0.328715 0.039 Uiso 1 1 calc R . . . .
C28 C 1.5024(6) -0.1626(4) 0.2218(5) 0.0254(15) Uani 1 1 d . . . . .
H28A H 1.574342 -0.143857 0.294252 0.030 Uiso 1 1 calc R . . . .
H28B H 1.519419 -0.139135 0.152562 0.030 Uiso 1 1 calc R . . . .
C29 C 1.1304(6) -0.0539(3) -0.2628(4) 0.0189(10) Uani 1 1 d . . . . .
C30 C 1.0369(6) -0.0692(4) -0.2055(5) 0.0261(11) Uani 1 1 d . . . . .
H30 H 1.055041 -0.108239 -0.144032 0.031 Uiso 1 1 calc R . . . .
C31 C 0.9182(7) -0.0257(4) -0.2413(6) 0.0322(13) Uani 1 1 d . . . . .
H31 H 0.853799 -0.035633 -0.204075 0.039 Uiso 1 1 calc R . . . .
C32 C 0.8904(7) 0.0326(4) -0.3311(6) 0.0327(14) Uani 1 1 d . . . . .
H32 H 0.808672 0.062135 -0.352709 0.039 Uiso 1 1 calc R . . . .
C33 C 0.9806(7) 0.0474(4) -0.3882(5) 0.0296(13) Uani 1 1 d . . . . .
H33 H 0.960786 0.086235 -0.450018 0.036 Uiso 1 1 calc R . . . .
C34 C 1.1014(6) 0.0046(3) -0.3542(4) 0.0206(10) Uani 1 1 d . . . . .
C35 C 1.2144(6) 0.0031(3) -0.3943(5) 0.0202(10) Uani 1 1 d . . . . .
C36 C 1.2485(7) 0.0457(3) -0.4805(5) 0.0293(13) Uani 1 1 d . . . . .
H36 H 1.189518 0.085592 -0.527597 0.035 Uiso 1 1 calc R . . . .
C37 C 1.3684(7) 0.0292(4) -0.4963(6) 0.0333(14) Uani 1 1 d . . . . .
H37 H 1.391194 0.057082 -0.555766 0.040 Uiso 1 1 calc R . . . .
C38 C 1.4584(7) -0.0288(4) -0.4249(5) 0.0297(13) Uani 1 1 d . . . . .
H38 H 1.541540 -0.038618 -0.436084 0.036 Uiso 1 1 calc R . . . .
C39 C 1.4269(6) -0.0713(3) -0.3394(5) 0.0253(11) Uani 1 1 d . . . . .
H39 H 1.487041 -0.110556 -0.292011 0.030 Uiso 1 1 calc R . . . .
C40 C 1.3044(6) -0.0553(3) -0.3239(5) 0.0178(10) Uani 1 1 d . . . . .
Cl1 Cl 0.9707(3) -0.45918(19) -0.0545(2) 0.0805(6) Uani 1 1 d D . . . .
Cl2 Cl 1.0118(3) -0.34612(19) -0.2248(3) 0.0805(6) Uani 1 1 d D . . . .
C41 C 0.9004(6) -0.4146(5) -0.1951(5) 0.066(3) Uani 1 1 d D . . . .
H41A H 0.816806 -0.385889 -0.199678 0.079 Uiso 1 1 calc R . . . .
H41B H 0.876474 -0.457563 -0.256160 0.079 Uiso 1 1 calc R . . . .
Cl3A Cl 0.9039(14) -0.2380(5) -0.5975(11) 0.076(3) Uani 0.357(17) 1 d D . P A 1
Cl4A Cl 0.9421(16) -0.0691(6) -0.6587(12) 0.076(3) Uani 0.357(17) 1 d D . P A 1
C42A C 0.996(3) -0.1476(8) -0.5544(19) 0.068(6) Uani 0.357(17) 1 d D . P A 1
H42A H 0.988215 -0.129223 -0.478594 0.082 Uiso 0.357(17) 1 calc R . P A 1
H42B H 1.091691 -0.158920 -0.540277 0.082 Uiso 0.357(17) 1 calc R . P A 1
Cl3B Cl 0.8693(5) -0.2409(3) -0.5531(6) 0.0686(13) Uani 0.643(17) 1 d D . P A 2
Cl4B Cl 0.9283(7) -0.0924(4) -0.6583(6) 0.0686(13) Uani 0.643(17) 1 d D . P A 2
C42B C 0.9524(16) -0.1470(6) -0.5269(6) 0.068(6) Uani 0.643(17) 1 d D . P A 2
H42C H 1.049800 -0.155994 -0.486112 0.082 Uiso 0.643(17) 1 calc R . P A 2
H42D H 0.918846 -0.114400 -0.473884 0.082 Uiso 0.643(17) 1 calc R . P 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 N2 176.99(19) . . ?
C1 N1 C5 127.6(4) . . ?
C1 N1 C6 117.3(4) . . ?
C6 N1 C5 115.1(4) . . ?
C29 N2 Au1 128.5(3) . . ?
C29 N2 C40 106.4(4) . . ?
C40 N2 Au1 125.1(4) . . ?
N1 C1 Au1 117.1(3) . . ?
N1 C1 C2 118.4(4) . . ?
C2 C1 Au1 124.4(3) . . ?
C1 C2 C3 104.3(4) . . ?
C1 C2 C20 110.6(4) . . ?
C1 C2 C24 113.8(4) . . ?
C3 C2 C20 111.9(4) . . ?
C3 C2 C24 110.4(4) . . ?
C24 C2 C20 106.0(4) . . ?
C4 C3 C2 109.4(5) . . ?
C3 C4 C5 113.7(5) . . ?
C4 C5 N1 110.1(4) . . ?
C4 C5 C18 111.0(5) . . ?
C4 C5 C19 108.6(5) . . ?
C18 C5 N1 110.1(5) . . ?
C18 C5 C19 108.9(5) . . ?
C19 C5 N1 108.1(5) . . ?
C7 C6 N1 118.6(5) . . ?
C7 C6 C11 121.4(5) . . ?
C11 C6 N1 119.9(4) . . ?
C6 C7 C15 123.2(5) . . ?
C8 C7 C6 117.8(5) . . ?
C8 C7 C15 118.9(5) . . ?
C9 C8 C7 121.6(6) . . ?
C10 C9 C8 120.0(5) . . ?
C9 C10 C11 121.8(5) . . ?
C6 C11 C12 124.7(5) . . ?
C10 C11 C6 117.1(5) . . ?
C10 C11 C12 118.0(5) . . ?
C11 C12 C13 110.2(5) . . ?
C11 C12 C14 113.1(5) . . ?
C13 C12 C14 108.1(5) . . ?
C7 C15 C16 110.0(5) . . ?
C7 C15 C17 112.0(5) . . ?
C16 C15 C17 109.8(6) . . ?
C21 C20 C2 109.0(4) . . ?
C21 C20 C28 109.0(4) . . ?
C28 C20 C2 111.4(4) . . ?
C20 C21 C22 109.6(5) . . ?
C23 C22 C21 111.0(5) . . ?
C27 C22 C21 108.4(5) . . ?
C27 C22 C23 109.4(5) . . ?
C22 C23 C24 109.5(5) . . ?
C23 C24 C2 109.4(4) . . ?
C25 C24 C2 113.7(4) . . ?
C25 C24 C23 105.8(4) . . ?
C26 C25 C24 110.2(4) . . ?
C25 C26 C27 109.6(5) . . ?
C28 C26 C25 108.1(4) . . ?
C28 C26 C27 110.5(5) . . ?
C22 C27 C26 109.0(5) . . ?
C26 C28 C20 110.4(5) . . ?
N2 C29 C30 128.4(5) . . ?
N2 C29 C34 111.5(5) . . ?
C30 C29 C34 120.1(5) . . ?
C31 C30 C29 118.1(5) . . ?
C30 C31 C32 121.6(6) . . ?
C33 C32 C31 120.6(6) . . ?
C32 C33 C34 119.1(5) . . ?
C29 C34 C35 105.4(5) . . ?
C33 C34 C29 120.4(5) . . ?
C33 C34 C35 134.1(5) . . ?
C36 C35 C34 134.2(5) . . ?
C36 C35 C40 119.6(6) . . ?
C40 C35 C34 106.2(4) . . ?
C37 C36 C35 119.2(6) . . ?
C36 C37 C38 120.8(5) . . ?
C39 C38 C37 120.9(6) . . ?
C38 C39 C40 118.5(6) . . ?
N2 C40 C35 110.5(5) . . ?
N2 C40 C39 128.5(5) . . ?
C39 C40 C35 121.0(5) . . ?
Cl1 C41 Cl2 112.0(2) . . ?
Cl4A C42A Cl3A 114.0(7) . . ?
Cl3B C42B Cl4B 112.5(3) . . ?
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 N2 2.023(4) . ?
Au1 C1 2.003(5) . ?
N1 C1 1.317(6) . ?
N1 C5 1.544(7) . ?
N1 C6 1.469(6) . ?
N2 C29 1.370(7) . ?
N2 C40 1.388(7) . ?
C1 C2 1.522(7) . ?
C2 C3 1.548(7) . ?
C2 C20 1.569(7) . ?
C2 C24 1.560(7) . ?
C3 C4 1.506(9) . ?
C4 C5 1.526(8) . ?
C5 C18 1.531(9) . ?
C5 C19 1.539(8) . ?
C6 C7 1.409(7) . ?
C6 C11 1.412(7) . ?
C7 C8 1.395(8) . ?
C7 C15 1.512(8) . ?
C8 C9 1.372(9) . ?
C9 C10 1.371(9) . ?
C10 C11 1.404(7) . ?
C11 C12 1.519(8) . ?
C12 C13 1.527(9) . ?
C12 C14 1.540(8) . ?
C15 C16 1.534(10) . ?
C15 C17 1.538(8) . ?
C20 C21 1.529(7) . ?
C20 C28 1.531(8) . ?
C21 C22 1.543(9) . ?
C22 C23 1.536(8) . ?
C22 C27 1.518(13) . ?
C23 C24 1.543(7) . ?
C24 C25 1.542(7) . ?
C25 C26 1.525(8) . ?
C26 C27 1.529(9) . ?
C26 C28 1.523(8) . ?
C29 C30 1.412(8) . ?
C29 C34 1.417(7) . ?
C30 C31 1.383(9) . ?
C31 C32 1.402(9) . ?
C32 C33 1.378(10) . ?
C33 C34 1.395(8) . ?
C34 C35 1.436(9) . ?
C35 C36 1.401(8) . ?
C35 C40 1.416(7) . ?
C36 C37 1.375(10) . ?
C37 C38 1.416(9) . ?
C38 C39 1.379(8) . ?
C39 C40 1.398(8) . ?
Cl1 C41 1.759(3) . ?
Cl2 C41 1.760(3) . ?
Cl3A C42A 1.760(3) . ?
Cl4A C42A 1.760(3) . ?
Cl3B C42B 1.761(3) . ?
Cl4B C42B 1.761(3) . ?
