#------------------------------------------------------------------------------
#$Date: 2021-01-07 07:11:24 +0100 (jue 07 de ene de 2021) $
#$Revision: 260733 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/57/7705704.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_7705704
loop_
_publ_author_name
'Hsu, Ying-Feng'
'Chen, Ssu-Ying'
'Maity, Subhendu'
'Liu, Yi-Hung'
'Peng, Shie-Ming'
'Yang, Jye-Shane'
_publ_section_title
;
 A polymorphic pentiptycene-containing gold(I) isocyanide complex:
 solvent- and conformation-dependent supramolecular luminescence.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15602
_journal_page_last               15606
_journal_paper_doi               10.1039/d0dt03105d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C107 H105 Au2 N2 O2'
_chemical_formula_weight         1844.86
_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_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-07-20 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.163(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.9280(12)
_cell_length_b                   14.4942(5)
_cell_length_c                   26.2838(15)
_cell_measurement_reflns_used    2837
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.4570
_cell_measurement_theta_min      3.2320
_cell_volume                     8557.0(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.2496
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1355
_diffrn_reflns_av_unetI/netI     0.2901
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            35250
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.848
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.478
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       plate
_exptl_crystal_F_000             3740
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.312
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         18762
_refine_ls_number_restraints     476
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.2625
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0465P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.2213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6709
_reflns_number_total             18762
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03105d2.cif
_cod_data_source_block           1B
_cod_depositor_comments
'Adding full bibliography for 7705704--7705707.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705704
_shelx_shelxl_version_number     2017/1
_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. 
;
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_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 0.79913(3) 0.50892(4) 0.09125(3) 0.0534(2) Uani 1 1 d . . . . .
O1 O 0.8600(4) 0.1798(6) 0.3814(4) 0.046(3) Uani 1 1 d . . . . .
N1 N 0.8214(5) 0.3833(8) 0.1926(5) 0.043(3) Uani 1 1 d . . . . .
C1 C 0.8331(7) 0.3275(9) 0.2392(6) 0.043(4) Uani 1 1 d . . . . .
C2 C 0.8843(7) 0.3393(9) 0.2830(7) 0.047(4) Uani 1 1 d . . . . .
C3 C 0.8937(7) 0.2896(9) 0.3308(7) 0.050(4) Uani 1 1 d . . . . .
C4 C 0.8507(7) 0.2280(10) 0.3338(6) 0.044(4) Uani 1 1 d . . . . .
C5 C 0.8006(7) 0.2136(9) 0.2875(7) 0.045(4) Uani 1 1 d . . . . .
C6 C 0.7905(7) 0.2625(10) 0.2401(6) 0.048(4) Uani 1 1 d . . . . .
C7 C 0.7307(7) 0.2410(9) 0.1967(6) 0.050(4) Uani 1 1 d . . . . .
H7A H 0.722306 0.279410 0.163322 0.060 Uiso 1 1 calc R U . . .
C8 C 0.6846(7) 0.2515(9) 0.2233(6) 0.046(4) Uani 1 1 d . . . . .
C9 C 0.6349(7) 0.3118(9) 0.2054(6) 0.047(4) Uani 1 1 d . . . . .
H9A H 0.628059 0.348681 0.173976 0.057 Uiso 1 1 calc R U . . .
C10 C 0.5970(7) 0.3158(9) 0.2342(7) 0.054(4) Uani 1 1 d . . . . .
H10A H 0.562714 0.353967 0.221847 0.064 Uiso 1 1 calc R U . . .
C11 C 0.6083(7) 0.2646(10) 0.2814(7) 0.063(5) Uani 1 1 d . . . . .
H11A H 0.583162 0.271196 0.302350 0.075 Uiso 1 1 calc R U . . .
C12 C 0.6549(7) 0.2052(9) 0.2978(7) 0.058(5) Uani 1 1 d . . . . .
H12A H 0.660642 0.167401 0.328699 0.070 Uiso 1 1 calc R U . . .
C13 C 0.6941(7) 0.1997(9) 0.2695(6) 0.047(4) Uani 1 1 d . . . . .
C14 C 0.7505(6) 0.1418(9) 0.2838(6) 0.044(4) Uani 1 1 d . . . . .
H14A H 0.758441 0.104472 0.317555 0.052 Uiso 1 1 calc R U . . .
C15 C 0.7458(6) 0.0830(10) 0.2333(7) 0.052(4) Uani 1 1 d . . . . .
C16 C 0.7524(7) -0.0116(9) 0.2313(7) 0.057(5) Uani 1 1 d . . . . .
H16A H 0.759532 -0.048614 0.262739 0.069 Uiso 1 1 calc R U . . .
C17 C 0.7485(7) -0.0500(10) 0.1830(7) 0.055(5) Uani 1 1 d . . . . .
H17A H 0.754407 -0.114566 0.181296 0.066 Uiso 1 1 calc R U . . .
C18 C 0.7363(7) 0.0012(9) 0.1369(6) 0.054(4) Uani 1 1 d . . . . .
H18A H 0.732457 -0.028350 0.103606 0.064 Uiso 1 1 calc R U . . .
C19 C 0.7295(6) 0.0965(9) 0.1384(6) 0.048(4) Uani 1 1 d . . . . .
H19A H 0.721350 0.132391 0.106343 0.058 Uiso 1 1 calc R U . . .
C20 C 0.7348(6) 0.1374(9) 0.1864(7) 0.045(4) Uani 1 1 d . . . . .
C21 C 0.9347(6) 0.4080(9) 0.2874(6) 0.046(4) Uani 1 1 d . . . . .
H21A H 0.928138 0.443878 0.253338 0.055 Uiso 1 1 calc R U . . .
C22 C 0.9915(7) 0.3522(10) 0.3044(7) 0.054(4) Uani 1 1 d . . . . .
C23 C 1.0307(8) 0.3477(10) 0.2769(7) 0.060(5) Uani 1 1 d . . . . .
H23A H 1.023602 0.379719 0.243748 0.072 Uiso 1 1 calc R U . . .
C24 C 1.0828(8) 0.2929(13) 0.3002(9) 0.073(6) Uani 1 1 d . . . . .
H24A H 1.111833 0.289282 0.283124 0.088 Uiso 1 1 calc R U . . .
C25 C 1.0907(8) 0.2465(11) 0.3463(9) 0.074(6) Uani 1 1 d . . . . .
H25A H 1.125456 0.209616 0.360440 0.089 Uiso 1 1 calc R U . . .
C26 C 1.0520(7) 0.2486(9) 0.3744(7) 0.054(4) Uani 1 1 d . . . . .
H26A H 1.059872 0.215790 0.407428 0.064 Uiso 1 1 calc R U . . .
C27 C 1.0012(7) 0.3006(10) 0.3525(7) 0.051(4) Uani 1 1 d . . . . .
C28 C 0.9515(6) 0.3147(9) 0.3749(6) 0.047(4) Uani 1 1 d . . . . .
H28A H 0.957895 0.278921 0.408969 0.056 Uiso 1 1 calc R U . . .
C29 C 0.9463(6) 0.4204(9) 0.3831(7) 0.047(4) Uani 1 1 d . . . . .
C30 C 0.9498(6) 0.4653(10) 0.4292(6) 0.049(4) Uani 1 1 d . . . . .
H30A H 0.956594 0.431962 0.461859 0.059 Uiso 1 1 calc R U . . .
C31 C 0.9434(7) 0.5603(10) 0.4283(8) 0.068(5) Uani 1 1 d . . . . .
H31A H 0.945744 0.592448 0.460517 0.082 Uiso 1 1 calc R U . . .
C32 C 0.9339(7) 0.6077(11) 0.3813(7) 0.062(5) Uani 1 1 d . . . . .
H32A H 0.929192 0.672768 0.381395 0.074 Uiso 1 1 calc R U . . .
C33 C 0.9307(6) 0.5646(10) 0.3333(7) 0.054(4) Uani 1 1 d . . . . .
H33A H 0.924252 0.598074 0.300721 0.065 Uiso 1 1 calc R U . . .
C34 C 0.9376(6) 0.4694(11) 0.3360(7) 0.053(4) Uani 1 1 d . . . . .
C35 C 0.8136(7) 0.4288(10) 0.1566(6) 0.054(5) Uani 1 1 d . . . . .
C36 C 0.7853(4) 0.5944(8) 0.0249(4) 0.039(4) Uani 1 1 d G U . . .
C37 C 0.7976(5) 0.6884(8) 0.0294(5) 0.078(6) Uani 1 1 d G U . . .
H37 H 0.814611 0.715818 0.064184 0.093 Uiso 1 1 calc R U . . .
C38 C 0.7850(5) 0.7423(6) -0.0170(7) 0.099(8) Uani 1 1 d G . . . .
H38 H 0.793377 0.806506 -0.013863 0.119 Uiso 1 1 calc R U . . .
C39 C 0.7601(6) 0.7022(10) -0.0678(6) 0.102(8) Uani 1 1 d G . . . .
H39 H 0.751463 0.738978 -0.099516 0.122 Uiso 1 1 calc R U . . .
C40 C 0.7478(5) 0.6082(11) -0.0723(4) 0.111(8) Uani 1 1 d G U . . .
H40 H 0.730784 0.580760 -0.107122 0.133 Uiso 1 1 calc R U . . .
C41 C 0.7604(5) 0.5543(7) -0.0260(5) 0.096(7) Uani 1 1 d G U . . .
H41 H 0.752017 0.490070 -0.029076 0.115 Uiso 1 1 calc R U . . .
C42 C 0.8199(8) 0.2072(11) 0.4099(7) 0.078(6) Uani 1 1 d . . . . .
H42A H 0.780367 0.220859 0.382617 0.094 Uiso 1 1 calc R U . . .
H42B H 0.814889 0.153921 0.431554 0.094 Uiso 1 1 calc R U . . .
C43 C 0.8382(8) 0.2857(11) 0.4455(8) 0.081(6) Uani 1 1 d . U . . .
H43A H 0.804602 0.306481 0.456539 0.097 Uiso 1 1 calc R U . . .
H43B H 0.849187 0.337126 0.426025 0.097 Uiso 1 1 calc R U . . .
C44 C 0.8916(9) 0.2609(15) 0.4961(9) 0.107(7) Uani 1 1 d . U . . .
H44A H 0.922094 0.230849 0.484187 0.129 Uiso 1 1 calc R U . . .
H44B H 0.909047 0.318925 0.514739 0.129 Uiso 1 1 calc R U . . .
C45 C 0.8801(14) 0.2044(17) 0.5331(12) 0.161(7) Uani 1 1 d . U . . .
H45A H 0.874350 0.141118 0.517940 0.193 Uiso 1 1 calc R U . . .
H45B H 0.841683 0.223957 0.536050 0.193 Uiso 1 1 calc R U . . .
C46 C 0.9274(13) 0.1990(17) 0.5925(11) 0.159(7) Uani 1 1 d . U . . .
H46A H 0.918292 0.147433 0.613090 0.191 Uiso 1 1 calc R U . . .
H46B H 0.968152 0.190960 0.591698 0.191 Uiso 1 1 calc R U . . .
C47 C 0.9214(12) 0.2830(16) 0.6148(10) 0.170(7) Uani 1 1 d D U . . .
H47A H 0.880852 0.306572 0.594930 0.204 Uiso 1 1 calc DR U . . .
H47B H 0.949866 0.326588 0.607899 0.204 Uiso 1 1 calc DR U . . .
C48 C 0.9307(13) 0.2858(16) 0.6737(10) 0.169(7) Uani 1 1 d D U . . .
H48A H 0.974310 0.289659 0.692539 0.203 Uiso 1 1 calc DR U . . .
H48B H 0.914138 0.345435 0.680150 0.203 Uiso 1 1 calc DR U . . .
C49 C 0.9091(11) 0.2159(13) 0.7035(10) 0.147(11) Uani 1 1 d . . . . .
H49A H 0.921046 0.233495 0.741765 0.221 Uiso 1 1 calc R U . . .
H49B H 0.865631 0.212031 0.687982 0.221 Uiso 1 1 calc R U . . .
H49C H 0.926420 0.155685 0.700498 0.221 Uiso 1 1 calc R U . . .
Au2 Au 0.74127(3) 0.30309(4) 0.05210(3) 0.0552(2) Uani 1 1 d . . . . .
O2 O 1.1168(5) 0.1747(6) 0.1889(5) 0.066(3) Uani 1 1 d . . . . .
N2 N 0.8725(7) 0.2416(7) 0.1027(6) 0.052(4) Uani 1 1 d . . . . .
C50 C 0.9347(7) 0.2238(10) 0.1279(7) 0.057(5) Uani 1 1 d . . . . .
C51 C 0.9735(8) 0.2907(10) 0.1201(7) 0.056(4) Uani 1 1 d . . . . .
C52 C 1.0343(7) 0.2709(10) 0.1403(7) 0.058(5) Uani 1 1 d . . . . .
C53 C 1.0550(8) 0.1900(11) 0.1682(7) 0.064(5) Uani 1 1 d . . . . .
C54 C 1.0158(8) 0.1284(9) 0.1766(7) 0.059(5) Uani 1 1 d . . . . .
C55 C 0.9540(7) 0.1439(10) 0.1546(7) 0.054(4) Uani 1 1 d . . . . .
C56 C 0.9189(7) 0.0635(9) 0.1672(8) 0.062(5) Uani 1 1 d . . . . .
H56A H 0.874917 0.073488 0.151515 0.074 Uiso 1 1 calc R U . . .
C57 C 0.9409(8) 0.0550(9) 0.2286(8) 0.057(5) Uani 1 1 d . . . . .
C58 C 0.9045(9) 0.0606(9) 0.2585(9) 0.074(6) Uani 1 1 d . . . . .
H58A H 0.863218 0.072547 0.241594 0.088 Uiso 1 1 calc R U . . .
C59 C 0.9287(11) 0.0484(11) 0.3137(10) 0.086(7) Uani 1 1 d . . . . .
H59A H 0.904464 0.050905 0.335645 0.103 Uiso 1 1 calc R U . . .
C60 C 0.9905(11) 0.0322(10) 0.3369(9) 0.079(6) Uani 1 1 d . . . . .
H60A H 1.007705 0.023666 0.374950 0.095 Uiso 1 1 calc R U . . .
C61 C 1.0274(9) 0.0284(9) 0.3054(9) 0.072(6) Uani 1 1 d . . . . .
H61A H 1.069040 0.018360 0.321583 0.087 Uiso 1 1 calc R U . . .
C62 C 1.0013(8) 0.0396(10) 0.2508(8) 0.057(5) Uani 1 1 d . . . . .
C63 C 1.0317(7) 0.0369(9) 0.2084(7) 0.063(5) Uani 1 1 d . . . . .
H63A H 1.075577 0.026242 0.224586 0.076 Uiso 1 1 calc R U . . .
C64 C 0.9996(8) -0.0369(10) 0.1663(8) 0.068(5) Uani 1 1 d . . . . .
C65 C 1.0251(8) -0.1131(10) 0.1512(8) 0.074(6) Uani 1 1 d . . . . .
H65A H 1.066433 -0.125537 0.167424 0.089 Uiso 1 1 calc R U . . .
C66 C 0.9877(9) -0.1718(9) 0.1110(8) 0.073(6) Uani 1 1 d . . . . .
H66A H 1.004563 -0.223374 0.099249 0.087 Uiso 1 1 calc R U . . .
C67 C 0.9291(8) -0.1566(11) 0.0890(8) 0.074(6) Uani 1 1 d . . . . .
H67A H 0.904820 -0.197366 0.062069 0.089 Uiso 1 1 calc R U . . .
C68 C 0.9034(8) -0.0806(11) 0.1055(7) 0.068(5) Uani 1 1 d . . . . .
H68A H 0.861673 -0.070578 0.090582 0.082 Uiso 1 1 calc R U . . .
C69 C 0.9387(8) -0.0209(10) 0.1433(8) 0.069(5) Uani 1 1 d . . . . .
C70 C 0.9578(7) 0.3836(9) 0.0914(6) 0.054(4) Uani 1 1 d . . . . .
H70A H 0.914085 0.396851 0.077266 0.065 Uiso 1 1 calc R U . . .
C71 C 0.9852(8) 0.3789(9) 0.0480(8) 0.052(4) Uani 1 1 d . . . . .
C72 C 0.9549(7) 0.3931(8) -0.0061(7) 0.050(4) Uani 1 1 d . . . . .
H72A H 0.913498 0.406210 -0.018898 0.060 Uiso 1 1 calc R U . . .
C73 C 0.9865(8) 0.3877(9) -0.0421(7) 0.063(5) Uani 1 1 d . . . . .
H73A H 0.966322 0.395158 -0.079923 0.075 Uiso 1 1 calc R U . . .
C74 C 1.0473(9) 0.3714(9) -0.0222(9) 0.068(6) Uani 1 1 d . . . . .
H74A H 1.068373 0.368320 -0.046887 0.082 Uiso 1 1 calc R U . . .
C75 C 1.0781(9) 0.3596(10) 0.0324(9) 0.070(6) Uani 1 1 d . . . . .
H75A H 1.119932 0.349656 0.045696 0.085 Uiso 1 1 calc R U . . .
C76 C 1.0457(8) 0.3627(9) 0.0670(8) 0.055(5) Uani 1 1 d . . . . .
C77 C 1.0716(8) 0.3489(10) 0.1273(9) 0.070(6) Uani 1 1 d . . . . .
H77A H 1.115291 0.335636 0.140628 0.084 Uiso 1 1 calc R U . . .
C78 C 1.0555(7) 0.4355(10) 0.1530(6) 0.051(4) Uani 1 1 d . . . . .
C79 C 1.0941(7) 0.4937(9) 0.1910(7) 0.061(5) Uani 1 1 d . . . . .
H79A H 1.135725 0.482097 0.204628 0.073 Uiso 1 1 calc R U . . .
C80 C 1.0701(8) 0.5694(11) 0.2085(7) 0.075(6) Uani 1 1 d . . . . .
H80A H 1.095723 0.611055 0.233796 0.090 Uiso 1 1 calc R U . . .
C81 C 1.0105(8) 0.5846(11) 0.1899(8) 0.074(5) Uani 1 1 d . . . . .
H81A H 0.995519 0.636459 0.203222 0.089 Uiso 1 1 calc R U . . .
C82 C 0.9706(7) 0.5276(10) 0.1522(7) 0.058(5) Uani 1 1 d . . . . .
H82A H 0.928894 0.538705 0.139987 0.069 Uiso 1 1 calc R U . . .
C83 C 0.9942(8) 0.4541(9) 0.1335(7) 0.059(5) Uani 1 1 d . . . . .
C84 C 0.8227(7) 0.2612(9) 0.0799(7) 0.048(4) Uani 1 1 d . . . . .
C85 C 0.6552(7) 0.3414(12) 0.0271(8) 0.066(3) Uani 0.646(11) 1 d G U P A 1
C86 C 0.6356(7) 0.4245(11) 0.0006(7) 0.066(3) Uani 0.646(11) 1 d G U P A 1
H86A H 0.663111 0.465381 -0.006395 0.079 Uiso 0.646(11) 1 calc R U P A 1
C87 C 0.5756(7) 0.4477(9) -0.0158(7) 0.067(3) Uani 0.646(11) 1 d G U P A 1
H87A H 0.562145 0.504462 -0.034003 0.080 Uiso 0.646(11) 1 calc R U P A 1
C88 C 0.5353(6) 0.3878(11) -0.0057(7) 0.067(3) Uani 0.646(11) 1 d G U P A 1
H88A H 0.494282 0.403702 -0.016889 0.080 Uiso 0.646(11) 1 calc R U P A 1
C89 C 0.5549(9) 0.3048(11) 0.0209(8) 0.067(3) Uani 0.646(11) 1 d G U P A 1
H89A H 0.527385 0.263860 0.027832 0.080 Uiso 0.646(11) 1 calc R U P A 1
C90 C 0.6149(10) 0.2816(10) 0.0373(8) 0.065(3) Uani 0.646(11) 1 d G U P A 1
H90A H 0.628351 0.224777 0.055441 0.078 Uiso 0.646(11) 1 calc R U P A 1
C85' C 0.6550(13) 0.350(2) 0.0377(15) 0.066(3) Uani 0.354(11) 1 d G U P A 2
C86' C 0.6447(12) 0.440(2) 0.0494(13) 0.066(3) Uani 0.354(11) 1 d G U P A 2
H86B H 0.676075 0.484003 0.058129 0.080 Uiso 0.354(11) 1 calc R U P A 2
C87' C 0.5884(14) 0.4665(16) 0.0483(14) 0.066(3) Uani 0.354(11) 1 d G U P A 2
H87B H 0.581383 0.528441 0.056294 0.080 Uiso 0.354(11) 1 calc R U P A 2
C88' C 0.5425(12) 0.402(2) 0.0355(14) 0.066(3) Uani 0.354(11) 1 d G U P A 2
H88B H 0.504050 0.420378 0.034735 0.080 Uiso 0.354(11) 1 calc R U P A 2
C89' C 0.5528(15) 0.3117(19) 0.0238(15) 0.067(3) Uani 0.354(11) 1 d G U P A 2
H89B H 0.521408 0.267876 0.015011 0.080 Uiso 0.354(11) 1 calc R U P A 2
C90' C 0.6091(18) 0.2853(17) 0.0249(16) 0.066(3) Uani 0.354(11) 1 d G U P A 2
H90B H 0.616099 0.223436 0.016846 0.079 Uiso 0.354(11) 1 calc R U P A 2
C91 C 1.1349(8) 0.1208(12) 0.1497(9) 0.101(8) Uani 1 1 d . . . . .
H91A H 1.116011 0.059117 0.144702 0.121 Uiso 1 1 calc R U . . .
H91B H 1.122041 0.152597 0.114199 0.121 Uiso 1 1 calc R U . . .
C92 C 1.1990(8) 0.1117(12) 0.1706(9) 0.101(7) Uani 1 1 d . . . . .
H92A H 1.211858 0.082222 0.206742 0.121 Uiso 1 1 calc R U . . .
H92B H 1.217781 0.173380 0.174265 0.121 Uiso 1 1 calc R U . . .
C93 C 1.2177(10) 0.0530(13) 0.1314(11) 0.135(10) Uani 1 1 d . U . . .
H93A H 1.202541 0.079953 0.094514 0.163 Uiso 1 1 calc R U . . .
H93B H 1.201633 -0.010332 0.129742 0.163 Uiso 1 1 calc R U . . .
C94 C 1.2873(11) 0.0508(16) 0.1528(11) 0.149(10) Uani 1 1 d . U . . .
H94A H 1.302680 0.113699 0.151088 0.179 Uiso 1 1 calc R U . . .
H94B H 1.301901 0.030884 0.191207 0.179 Uiso 1 1 calc R U . . .
C95 C 1.3111(13) -0.0163(16) 0.1188(12) 0.162(12) Uani 1 1 d . . . . .
H95A H 1.301416 -0.080000 0.126470 0.194 Uiso 1 1 calc R U . . .
H95B H 1.355054 -0.011059 0.131916 0.194 Uiso 1 1 calc R U . . .
C96 C 1.2878(11) -0.0030(15) 0.0558(11) 0.132(9) Uani 1 1 d . . . . .
H96A H 1.244545 -0.015771 0.041362 0.159 Uiso 1 1 calc R U . . .
H96B H 1.293848 0.062032 0.047412 0.159 Uiso 1 1 calc R U . . .
C97 C 1.3173(12) -0.0622(18) 0.0290(11) 0.155(11) Uani 1 1 d . . . . .
H97A H 1.299734 -0.053204 -0.010656 0.186 Uiso 1 1 calc R U . . .
H97B H 1.311383 -0.127457 0.037089 0.186 Uiso 1 1 calc R U . . .
C98 C 1.3843(13) -0.0405(15) 0.0482(12) 0.173(14) Uani 1 1 d . . . . .
H98A H 1.403709 -0.081305 0.029700 0.260 Uiso 1 1 calc R U . . .
H98B H 1.390051 0.023872 0.039803 0.260 Uiso 1 1 calc R U . . .
H98C H 1.401680 -0.050257 0.087468 0.260 Uiso 1 1 calc R U . . .
C99 C 0.7285(14) 0.595(2) -0.2224(13) 0.213(10) Uani 1 1 d . U . . .
H99A H 0.758849 0.554483 -0.198476 0.319 Uiso 1 1 calc R U . . .
H99B H 0.712423 0.635160 -0.200645 0.319 Uiso 1 1 calc R U . . .
H99C H 0.696232 0.558144 -0.247102 0.319 Uiso 1 1 calc R U . . .
C100 C 0.7541(17) 0.650(2) -0.2528(15) 0.220(8) Uani 1 1 d . U . . .
H10L H 0.771147 0.609050 -0.273734 0.264 Uiso 1 1 calc R U . . .
H10M H 0.787308 0.685925 -0.227361 0.264 Uiso 1 1 calc R U . . .
C101 C 0.7111(16) 0.717(2) -0.2920(15) 0.214(8) Uani 1 1 d . U . . .
H10N H 0.676207 0.682644 -0.315786 0.257 Uiso 1 1 calc R U . . .
H10O H 0.696663 0.762399 -0.271031 0.257 Uiso 1 1 calc R U . . .
C102 C 0.7376(16) 0.764(2) -0.3237(15) 0.217(8) Uani 1 1 d . U . . .
H10P H 0.744609 0.720406 -0.349760 0.260 Uiso 1 1 calc R U . . .
H10Q H 0.776877 0.787598 -0.300060 0.260 Uiso 1 1 calc R U . . .
C103 C 0.7024(16) 0.841(2) -0.3536(15) 0.217(8) Uani 1 1 d . U . . .
H10R H 0.659317 0.827504 -0.365519 0.260 Uiso 1 1 calc R U . . .
H10S H 0.710472 0.898164 -0.331262 0.260 Uiso 1 1 calc R U . . .
C104 C 0.7205(16) 0.851(2) -0.3965(15) 0.242(11) Uani 1 1 d . U . . .
H10F H 0.698881 0.902233 -0.419210 0.362 Uiso 1 1 calc R U . . .
H10G H 0.763327 0.864142 -0.383727 0.362 Uiso 1 1 calc R U . . .
H10H H 0.712537 0.793988 -0.417738 0.362 Uiso 1 1 calc R U . . .
C105 C 0.3922(14) 0.3587(18) 0.4831(12) 0.175(14) Uani 1 1 d . . . . .
H10I H 0.387220 0.297712 0.497009 0.262 Uiso 1 1 calc R U . . .
H10J H 0.367203 0.403586 0.493141 0.262 Uiso 1 1 calc R U . . .
H10K H 0.380355 0.356017 0.443483 0.262 Uiso 1 1 calc R U . . .
C106 C 0.4577(16) 0.3882(17) 0.5074(11) 0.162(13) Uani 1 1 d . . . . .
H10B H 0.469747 0.389605 0.547401 0.195 Uiso 1 1 calc R U . . .
H10C H 0.482902 0.342021 0.497729 0.195 Uiso 1 1 calc R U . . .
C107 C 0.4682(13) 0.4805(16) 0.4877(13) 0.156(16) Uani 1 1 d . . . . .
H10D H 0.440450 0.524859 0.495059 0.187 Uiso 1 1 calc R U . . .
H10E H 0.457866 0.477090 0.447914 0.187 Uiso 1 1 calc R U . . .
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'
O O 0.0106 0.0060 '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
C35 Au1 C36 178.6(6) . . ?
C35 Au1 Au2 70.9(4) . . ?
C36 Au1 Au2 110.5(3) . . ?
C4 O1 C42 113.5(11) . . ?
C35 N1 C1 178.0(17) . . ?
C2 C1 C6 121.0(14) . . ?
C2 C1 N1 120.6(14) . . ?
C6 C1 N1 118.4(14) . . ?
C1 C2 C3 120.7(14) . . ?
C1 C2 C21 126.5(14) . . ?
C3 C2 C21 112.7(14) . . ?
C4 C3 C2 119.4(15) . . ?
C4 C3 C28 127.8(15) . . ?
C2 C3 C28 112.8(14) . . ?
O1 C4 C3 119.1(14) . . ?
O1 C4 C5 122.3(13) . . ?
C3 C4 C5 118.6(15) . . ?
C6 C5 C4 122.7(14) . . ?
C6 C5 C14 113.1(14) . . ?
C4 C5 C14 124.2(14) . . ?
C5 C6 C1 117.5(15) . . ?
C5 C6 C7 113.5(13) . . ?
C1 C6 C7 128.9(14) . . ?
C8 C7 C6 106.4(12) . . ?
C8 C7 C20 106.5(11) . . ?
C6 C7 C20 103.3(12) . . ?
C13 C8 C9 119.5(14) . . ?
C13 C8 C7 115.5(13) . . ?
C9 C8 C7 125.0(14) . . ?
C10 C9 C8 118.8(14) . . ?
C9 C10 C11 120.6(15) . . ?
C12 C11 C10 120.5(15) . . ?
C11 C12 C13 120.1(14) . . ?
C8 C13 C12 120.3(14) . . ?
C8 C13 C14 112.3(13) . . ?
C12 C13 C14 127.4(14) . . ?
C13 C14 C15 107.2(12) . . ?
C13 C14 C5 104.2(10) . . ?
C15 C14 C5 104.4(11) . . ?
C16 C15 C20 120.7(14) . . ?
C16 C15 C14 127.1(14) . . ?
C20 C15 C14 112.2(13) . . ?
C17 C16 C15 118.0(15) . . ?
C16 C17 C18 122.1(14) . . ?
C17 C18 C19 120.4(14) . . ?
C20 C19 C18 118.8(14) . . ?
C19 C20 C15 119.8(13) . . ?
C19 C20 C7 126.8(14) . . ?
C15 C20 C7 113.4(13) . . ?
C22 C21 C2 106.1(11) . . ?
C22 C21 C34 106.6(13) . . ?
C2 C21 C34 104.3(11) . . ?
C23 C22 C27 120.9(16) . . ?
C23 C22 C21 125.5(17) . . ?
C27 C22 C21 113.6(14) . . ?
C22 C23 C24 117.2(16) . . ?
C25 C24 C23 119.8(17) . . ?
C24 C25 C26 124.4(18) . . ?
C25 C26 C27 116.9(16) . . ?
C26 C27 C22 120.7(15) . . ?
C26 C27 C28 127.8(16) . . ?
C22 C27 C28 111.5(14) . . ?
C27 C28 C3 107.7(12) . . ?
C27 C28 C29 107.3(11) . . ?
C3 C28 C29 104.3(11) . . ?
C30 C29 C34 120.0(14) . . ?
C30 C29 C28 127.9(14) . . ?
C34 C29 C28 112.1(13) . . ?
C29 C30 C31 119.5(15) . . ?
C32 C31 C30 119.9(16) . . ?
C31 C32 C33 122.6(16) . . ?
C32 C33 C34 115.7(15) . . ?
C29 C34 C33 122.4(14) . . ?
C29 C34 C21 113.4(13) . . ?
C33 C34 C21 124.2(16) . . ?
N1 C35 Au1 179.3(17) . . ?
C37 C36 C41 120.0 . . ?
C37 C36 Au1 123.1(7) . . ?
C41 C36 Au1 116.8(7) . . ?
C38 C37 C36 120.0 . . ?
C39 C38 C37 120.0 . . ?
C40 C39 C38 120.0 . . ?
C39 C40 C41 120.0 . . ?
C40 C41 C36 120.0 . . ?
C43 C42 O1 116.1(14) . . ?
C42 C43 C44 110.7(15) . . ?
C45 C44 C43 116(2) . . ?
C44 C45 C46 119(3) . . ?
C47 C46 C45 103(3) . . ?
C46 C47 C48 118(2) . . ?
C49 C48 C47 125(2) . . ?
C84 Au2 C85 176.0(7) . . ?
C84 Au2 C85' 169.0(11) . . ?
C84 Au2 Au1 84.6(4) . . ?
C85 Au2 Au1 97.1(5) . . ?
C85' Au2 Au1 92.7(10) . . ?
C53 O2 C91 109.7(13) . . ?
C84 N2 C50 175.0(16) . . ?
C55 C50 C51 122.9(15) . . ?
C55 C50 N2 120.7(15) . . ?
C51 C50 N2 116.3(15) . . ?
C52 C51 C50 117.1(15) . . ?
C52 C51 C70 114.6(14) . . ?
C50 C51 C70 128.2(15) . . ?
C53 C52 C51 120.8(15) . . ?
C53 C52 C77 127.5(16) . . ?
C51 C52 C77 111.7(15) . . ?
C54 C53 C52 120.0(16) . . ?
C54 C53 O2 121.6(16) . . ?
C52 C53 O2 118.4(15) . . ?
C53 C54 C55 120.8(15) . . ?
C53 C54 C63 126.4(16) . . ?
C55 C54 C63 112.8(14) . . ?
C50 C55 C54 118.3(15) . . ?
C50 C55 C56 130.3(16) . . ?
C54 C55 C56 111.4(14) . . ?
C57 C56 C69 109.3(14) . . ?
C57 C56 C55 105.9(13) . . ?
C69 C56 C55 104.5(12) . . ?
C58 C57 C62 124(2) . . ?
C58 C57 C56 123.5(19) . . ?
C62 C57 C56 113.0(16) . . ?
C57 C58 C59 119(2) . . ?
C58 C59 C60 118(2) . . ?
C61 C60 C59 122(2) . . ?
C62 C61 C60 117.6(19) . . ?
C61 C62 C57 119.8(18) . . ?
C61 C62 C63 127.2(18) . . ?
C57 C62 C63 113.0(17) . . ?
C62 C63 C64 107.3(13) . . ?
C62 C63 C54 106.4(12) . . ?
C64 C63 C54 103.7(14) . . ?
C65 C64 C69 120.4(16) . . ?
C65 C64 C63 126.9(17) . . ?
C69 C64 C63 112.7(14) . . ?
C64 C65 C66 117.9(16) . . ?
C67 C66 C65 121.6(15) . . ?
C66 C67 C68 120.0(17) . . ?
C69 C68 C67 119.8(17) . . ?
C68 C69 C64 120.1(15) . . ?
C68 C69 C56 127.4(17) . . ?
C64 C69 C56 112.4(16) . . ?
C71 C70 C51 103.8(11) . . ?
C71 C70 C83 106.8(12) . . ?
C51 C70 C83 104.4(13) . . ?
C72 C71 C76 120.9(16) . . ?
C72 C71 C70 124.6(16) . . ?
C76 C71 C70 114.4(17) . . ?
C71 C72 C73 118.5(16) . . ?
C74 C73 C72 119.6(18) . . ?
C75 C74 C73 121.9(17) . . ?
C74 C75 C76 117.4(19) . . ?
C71 C76 C75 121.6(19) . . ?
C71 C76 C77 113.8(15) . . ?
C75 C76 C77 124.7(17) . . ?
C76 C77 C78 106.3(14) . . ?
C76 C77 C52 105.6(14) . . ?
C78 C77 C52 104.4(12) . . ?
C79 C78 C83 120.0(14) . . ?
C79 C78 C77 127.4(15) . . ?
C83 C78 C77 112.6(14) . . ?
C78 C79 C80 118.0(15) . . ?
C81 C80 C79 120.9(16) . . ?
C80 C81 C82 122.7(15) . . ?
C83 C82 C81 116.7(15) . . ?
C82 C83 C78 121.7(15) . . ?
C82 C83 C70 124.8(15) . . ?
C78 C83 C70 113.4(13) . . ?
N2 C84 Au2 171.4(15) . . ?
C86 C85 C90 120.0 . . ?
C86 C85 Au2 122.3(11) . . ?
C90 C85 Au2 117.7(11) . . ?
C85 C86 C87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C87 C88 C89 120.0 . . ?
C88 C89 C90 120.0 . . ?
C89 C90 C85 120.0 . . ?
C86' C85' C90' 120.0 . . ?
C86' C85' Au2 120.4(19) . . ?
C90' C85' Au2 118.7(19) . . ?
C87' C86' C85' 120.0 . . ?
C88' C87' C86' 120.0 . . ?
C89' C88' C87' 120.0 . . ?
C88' C89' C90' 120.0 . . ?
C89' C90' C85' 120.0 . . ?
C92 C91 O2 108.2(16) . . ?
C91 C92 C93 108.5(18) . . ?
C92 C93 C94 107(2) . . ?
C95 C94 C93 111(2) . . ?
C94 C95 C96 118(2) . . ?
C97 C96 C95 113(2) . . ?
C96 C97 C98 110(2) . . ?
C99 C100 C101 115(4) . . ?
C102 C101 C100 112(4) . . ?
C101 C102 C103 114(4) . . ?
C104 C103 C102 104(3) . . ?
C107 C106 C105 112(3) . . ?
C106 C107 C107 116(3) . 3_666 ?
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 C35 2.002(16) . ?
Au1 C36 2.071(8) . ?
Au1 Au2 3.3006(8) . ?
O1 C4 1.383(16) . ?
O1 C42 1.462(15) . ?
N1 C35 1.116(15) . ?
N1 C1 1.412(17) . ?
C1 C2 1.373(19) . ?
C1 C6 1.395(18) . ?
C2 C3 1.397(19) . ?
C2 C21 1.538(17) . ?
C3 C4 1.386(18) . ?
C3 C28 1.510(19) . ?
C4 C5 1.397(19) . ?
C5 C6 1.379(18) . ?
C5 C14 1.566(18) . ?
C6 C7 1.524(19) . ?
C7 C8 1.503(18) . ?
C7 C20 1.534(17) . ?
C8 C13 1.379(18) . ?
C8 C9 1.418(18) . ?
C9 C10 1.367(18) . ?
C10 C11 1.390(19) . ?
C11 C12 1.355(19) . ?
C12 C13 1.385(18) . ?
C13 C14 1.523(18) . ?
C14 C15 1.548(19) . ?
C15 C16 1.383(18) . ?
C15 C20 1.410(19) . ?
C16 C17 1.360(19) . ?
C17 C18 1.363(18) . ?
C18 C19 1.394(17) . ?
C19 C20 1.362(18) . ?
C21 C22 1.509(19) . ?
C21 C34 1.538(18) . ?
C22 C23 1.370(19) . ?
C22 C27 1.42(2) . ?
C23 C24 1.42(2) . ?
C24 C25 1.34(2) . ?
C25 C26 1.37(2) . ?
C26 C27 1.377(19) . ?
C27 C28 1.510(18) . ?
C28 C29 1.559(17) . ?
C29 C30 1.352(18) . ?
C29 C34 1.379(19) . ?
C30 C31 1.385(17) . ?
C31 C32 1.36(2) . ?
C32 C33 1.385(19) . ?
C33 C34 1.389(18) . ?
C36 C37 1.3900 . ?
C36 C41 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 C41 1.3900 . ?
C42 C43 1.44(2) . ?
C43 C44 1.54(2) . ?
C44 C45 1.37(3) . ?
C45 C46 1.58(3) . ?
C46 C47 1.38(3) . ?
C47 C48 1.489(12) . ?
C48 C49 1.48(2) . ?
Au2 C84 1.928(16) . ?
Au2 C85 2.012(14) . ?
Au2 C85' 2.08(3) . ?
O2 C53 1.408(18) . ?
O2 C91 1.469(17) . ?
N2 C84 1.169(17) . ?
N2 C50 1.429(19) . ?
C50 C55 1.351(19) . ?
C50 C51 1.405(18) . ?
C51 C52 1.40(2) . ?
C51 C70 1.525(19) . ?
C52 C53 1.38(2) . ?
C52 C77 1.550(19) . ?
C53 C54 1.367(19) . ?
C54 C55 1.41(2) . ?
C54 C63 1.54(2) . ?
C55 C56 1.538(18) . ?
C56 C57 1.52(2) . ?
C56 C69 1.523(18) . ?
C57 C58 1.36(2) . ?
C57 C62 1.38(2) . ?
C58 C59 1.37(2) . ?
C59 C60 1.41(2) . ?
C60 C61 1.40(2) . ?
C61 C62 1.36(2) . ?
C62 C63 1.53(2) . ?
C63 C64 1.54(2) . ?
C64 C65 1.385(19) . ?
C64 C69 1.39(2) . ?
C65 C66 1.41(2) . ?
C66 C67 1.34(2) . ?
C67 C68 1.402(19) . ?
C68 C69 1.37(2) . ?
C70 C71 1.501(19) . ?
C70 C83 1.537(19) . ?
C71 C72 1.37(2) . ?
C71 C76 1.38(2) . ?
C72 C73 1.401(18) . ?
C73 C74 1.39(2) . ?
C74 C75 1.38(2) . ?
C75 C76 1.38(2) . ?
C76 C77 1.50(2) . ?
C77 C78 1.536(18) . ?
C78 C79 1.387(18) . ?
C78 C83 1.403(19) . ?
C79 C80 1.388(18) . ?
C80 C81 1.36(2) . ?
C81 C82 1.39(2) . ?
C82 C83 1.374(18) . ?
C85 C86 1.3900 . ?
C85 C90 1.3900 . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C85' C86' 1.3900 . ?
C85' C90' 1.3900 . ?
C86' C87' 1.3900 . ?
C87' C88' 1.3900 . ?
C88' C89' 1.3900 . ?
C89' C90' 1.3900 . ?
C91 C92 1.45(2) . ?
C92 C93 1.52(2) . ?
C93 C94 1.56(3) . ?
C94 C95 1.56(3) . ?
C95 C96 1.57(3) . ?
C96 C97 1.44(2) . ?
C97 C98 1.54(3) . ?
C99 C100 1.41(3) . ?
C100 C101 1.53(4) . ?
C101 C102 1.39(4) . ?
C102 C103 1.46(4) . ?
C103 C104 1.35(4) . ?
C105 C106 1.54(3) . ?
C106 C107 1.49(3) . ?
C107 C107 1.54(5) 3_666 ?
