#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:41:52 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228472 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/24/7122497.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_7122497
loop_
_publ_author_name
'Bente, Stefanie'
'Kampert, Florian'
'Tan, Tristan T. Y.'
'Hahn, F. Ekkehardt'
_publ_section_title
;
 Site-selective metallation of dicarbene precursors.
;
_journal_issue                   91
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12887
_journal_page_last               12890
_journal_paper_doi               10.1039/c8cc08440h
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C90 H80 Au Cl2 F6 N8 P3 Pd2'
_chemical_formula_weight         1961.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-08-08 deposited with the CCDC.
2018-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.666(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.160(2)
_cell_length_b                   19.3493(11)
_cell_length_c                   28.0802(17)
_cell_measurement_reflns_used    9763
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.173
_cell_measurement_theta_min      2.247
_cell_volume                     19132.2(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  'Goebel mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            85693
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.572
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    2.064
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       block
_exptl_crystal_F_000             7840
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1033
_refine_ls_number_reflns         19560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.954
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0331
_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)+(0.0498P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0828
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14984
_reflns_number_total             19560
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc08440h2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7122494--7122497.cif.'
_cod_original_cell_volume        19132(2)
_cod_database_code               7122497
_shelx_shelxl_version_number     2016/6
_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, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.41484(2) 0.12673(2) 0.49675(2) 0.04288(5) Uani 1 1 d . . . . .
Pd1 Pd 0.27654(2) 0.34709(2) 0.21141(2) 0.03661(7) Uani 1 1 d . . . . .
Pd2 Pd 0.22319(2) 0.19577(2) 0.18476(2) 0.03603(7) Uani 1 1 d . . . . .
P1 P 0.30761(3) 0.36529(5) 0.15822(4) 0.0422(2) Uani 1 1 d . . . . .
P2 P 0.15903(2) 0.19627(4) 0.14396(3) 0.0383(2) Uani 1 1 d . . . . .
Cl1 Cl 0.25263(3) 0.46085(4) 0.19870(3) 0.0486(2) Uani 1 1 d . . . . .
Cl2 Cl 0.22918(3) 0.12333(5) 0.12036(3) 0.0479(2) Uani 1 1 d . . . . .
N1 N 0.33810(7) 0.24072(14) 0.26084(10) 0.0392(7) Uani 1 1 d . . . . .
N3 N 0.28120(7) 0.19714(14) 0.22105(10) 0.0385(6) Uani 1 1 d . . . . .
N18 N 0.45512(11) 0.26423(19) 0.52832(13) 0.0717(11) Uani 1 1 d . . . . .
N20 N 0.44613(11) 0.21641(19) 0.59163(13) 0.0701(11) Uani 1 1 d . . . . .
N32 N 0.21029(7) 0.24583(14) 0.27910(10) 0.0382(6) Uani 1 1 d . . . . .
N34 N 0.24148(7) 0.31898(13) 0.24976(10) 0.0372(6) Uani 1 1 d . . . . .
N48 N 0.35188(8) 0.05103(15) 0.41177(11) 0.0452(7) Uani 1 1 d . . . . .
N50 N 0.39382(8) -0.01969(14) 0.45888(11) 0.0430(7) Uani 1 1 d . . . . .
C2 C 0.30067(9) 0.25590(17) 0.23254(12) 0.0383(8) Uani 1 1 d . . . . .
C4 C 0.30602(9) 0.14235(17) 0.24233(13) 0.0388(8) Uani 1 1 d . . . . .
C5 C 0.34196(9) 0.16990(18) 0.26734(13) 0.0400(8) Uani 1 1 d . . . . .
C6 C 0.37354(11) 0.12843(19) 0.29257(15) 0.0494(9) Uani 1 1 d . . . . .
H6 H 0.398283 0.147350 0.308957 0.059 Uiso 1 1 calc R U . . .
C7 C 0.36695(11) 0.0592(2) 0.29246(15) 0.0549(10) Uani 1 1 d . . . . .
H7 H 0.387735 0.029216 0.309486 0.066 Uiso 1 1 calc R U . . .
C8 C 0.33056(11) 0.03065(19) 0.26807(15) 0.0545(10) Uani 1 1 d . . . . .
H8 H 0.327259 -0.017877 0.269375 0.065 Uiso 1 1 calc R U . . .
C9 C 0.29965(10) 0.07163(18) 0.24238(14) 0.0459(9) Uani 1 1 d . . . . .
H9 H 0.275016 0.052507 0.225390 0.055 Uiso 1 1 calc R U . . .
C10 C 0.36770(10) 0.28930(17) 0.29008(14) 0.0446(9) Uani 1 1 d . . . . .
H10A H 0.360966 0.335980 0.274848 0.054 Uiso 1 1 calc R U . . .
H10B H 0.391927 0.275586 0.287593 0.054 Uiso 1 1 calc R U . . .
C11 C 0.37295(10) 0.29178(17) 0.34603(14) 0.0456(9) Uani 1 1 d . . . . .
C12 C 0.34196(12) 0.30305(19) 0.35920(16) 0.0537(10) Uani 1 1 d . . . . .
H12 H 0.317291 0.307834 0.332981 0.064 Uiso 1 1 calc R U . . .
C13 C 0.34705(14) 0.3073(2) 0.41089(18) 0.0647(11) Uani 1 1 d . . . . .
H13 H 0.325858 0.315046 0.420057 0.078 Uiso 1 1 calc R U . . .
C14 C 0.38303(15) 0.3004(2) 0.44895(16) 0.0659(12) Uani 1 1 d . . . . .
H14 H 0.386454 0.304977 0.484147 0.079 Uiso 1 1 calc R U . . .
C15 C 0.41406(12) 0.2868(2) 0.43656(15) 0.0568(11) Uani 1 1 d . . . . .
C16 C 0.40889(11) 0.28302(18) 0.38469(14) 0.0511(9) Uani 1 1 d . . . . .
H16 H 0.430053 0.274401 0.375643 0.061 Uiso 1 1 calc R U . . .
C17 C 0.45374(13) 0.2775(3) 0.47655(16) 0.0720(14) Uani 1 1 d . . . . .
H17A H 0.465972 0.238512 0.466060 0.086 Uiso 1 1 calc R U . . .
H17B H 0.468643 0.319716 0.477386 0.086 Uiso 1 1 calc R U . . .
C19 C 0.44121(12) 0.2067(2) 0.54167(14) 0.0570(11) Uani 1 1 d . . . . .
C20 C 0.46863(19) 0.3098(3) 0.5695(2) 0.104(2) Uani 1 1 d . . . . .
H20 H 0.479826 0.353711 0.569731 0.125 Uiso 1 1 calc R U . . .
C21 C 0.4629(2) 0.2801(3) 0.6087(2) 0.105(2) Uani 1 1 d . . . . .
H21 H 0.469072 0.299027 0.642163 0.125 Uiso 1 1 calc R U . . .
C22 C 0.43318(15) 0.1686(2) 0.62076(16) 0.0690(13) Uani 1 1 d . . . . .
C23 C 0.45880(15) 0.1219(3) 0.65370(17) 0.0728(13) Uani 1 1 d . . . . .
C24 C 0.44496(17) 0.0748(3) 0.67874(18) 0.0772(14) Uani 1 1 d . . . . .
H24 H 0.462219 0.043229 0.702065 0.093 Uiso 1 1 calc R U . . .
C25 C 0.4080(2) 0.0713(3) 0.6716(2) 0.0860(16) Uani 1 1 d . . . . .
C26 C 0.3824(2) 0.1202(3) 0.6382(3) 0.0997(19) Uani 1 1 d . . . . .
H26 H 0.356424 0.119229 0.633499 0.120 Uiso 1 1 calc R U . . .
C27 C 0.39468(17) 0.1686(3) 0.6125(2) 0.0884(16) Uani 1 1 d . . . . .
C28 C 0.50011(17) 0.1243(4) 0.6636(3) 0.127(3) Uani 1 1 d . . . . .
H28A H 0.505499 0.165707 0.647536 0.191 Uiso 1 1 calc R U . . .
H28B H 0.507017 0.083049 0.648850 0.191 Uiso 1 1 calc R U . . .
H28C H 0.514940 0.125544 0.700873 0.191 Uiso 1 1 calc R U . . .
C29 C 0.3929(2) 0.0179(3) 0.6985(3) 0.127(3) Uani 1 1 d . . . . .
H29A H 0.397301 -0.028523 0.688024 0.191 Uiso 1 1 calc R U . . .
H29B H 0.365606 0.025053 0.688902 0.191 Uiso 1 1 calc R U . . .
H29C H 0.406077 0.022725 0.735977 0.191 Uiso 1 1 calc R U . . .
C30 C 0.3669(2) 0.2184(4) 0.5767(3) 0.140(3) Uani 1 1 d . . . . .
H30A H 0.374479 0.265771 0.588710 0.210 Uiso 1 1 calc R U . . .
H30B H 0.341525 0.209214 0.576095 0.210 Uiso 1 1 calc R U . . .
H30C H 0.366686 0.212944 0.541880 0.210 Uiso 1 1 calc R U . . .
C33 C 0.22412(8) 0.25737(17) 0.24194(12) 0.0362(7) Uani 1 1 d . . . . .
C34 C 0.23835(9) 0.34847(17) 0.29301(13) 0.0403(8) Uani 1 1 d . . . . .
C35 C 0.21922(9) 0.30256(18) 0.31236(14) 0.0419(8) Uani 1 1 d . . . . .
C36 C 0.21269(12) 0.3157(2) 0.35694(16) 0.0580(10) Uani 1 1 d . . . . .
H36 H 0.200056 0.283203 0.370143 0.070 Uiso 1 1 calc R U . . .
C37 C 0.22542(14) 0.3780(2) 0.38098(19) 0.0695(13) Uani 1 1 d . . . . .
H37 H 0.221487 0.389168 0.411500 0.083 Uiso 1 1 calc R U . . .
C38 C 0.24403(13) 0.4251(2) 0.36119(17) 0.0620(11) Uani 1 1 d . . . . .
H38 H 0.252192 0.467992 0.378372 0.074 Uiso 1 1 calc R U . . .
C39 C 0.25095(10) 0.41113(19) 0.31725(14) 0.0488(9) Uani 1 1 d . . . . .
H39 H 0.263846 0.443335 0.304247 0.059 Uiso 1 1 calc R U . . .
C40 C 0.19687(10) 0.18026(18) 0.29090(14) 0.0447(8) Uani 1 1 d . . . . .
H40A H 0.191199 0.148403 0.261273 0.054 Uiso 1 1 calc R U . . .
H40B H 0.173129 0.187745 0.296636 0.054 Uiso 1 1 calc R U . . .
C41 C 0.22655(10) 0.14805(18) 0.33868(14) 0.0457(9) Uani 1 1 d . . . . .
C42 C 0.21695(14) 0.1229(3) 0.3780(2) 0.0839(17) Uani 1 1 d . . . . .
H42 H 0.191448 0.125463 0.375557 0.101 Uiso 1 1 calc R U . . .
C43 C 0.24471(17) 0.0942(4) 0.4209(2) 0.119(3) Uani 1 1 d . . . . .
H43 H 0.237913 0.074888 0.447242 0.142 Uiso 1 1 calc R U . . .
C44 C 0.28202(14) 0.0929(3) 0.42620(19) 0.0895(18) Uani 1 1 d . . . . .
H44 H 0.300968 0.075650 0.457077 0.107 Uiso 1 1 calc R U . . .
C45 C 0.29212(11) 0.11656(19) 0.38681(14) 0.0487(9) Uani 1 1 d . . . . .
C46 C 0.26355(10) 0.14383(17) 0.34312(14) 0.0433(8) Uani 1 1 d . . . . .
H46 H 0.269904 0.160022 0.315518 0.052 Uiso 1 1 calc R U . . .
C47 C 0.33205(10) 0.11540(18) 0.38984(16) 0.0512(10) Uani 1 1 d . . . . .
H47A H 0.331874 0.121627 0.354759 0.061 Uiso 1 1 calc R U . . .
H47B H 0.346132 0.154694 0.411289 0.061 Uiso 1 1 calc R U . . .
C49 C 0.38564(9) 0.04817(18) 0.45236(13) 0.0431(8) Uani 1 1 d . . . . .
C50 C 0.33948(11) -0.01444(19) 0.39322(14) 0.0525(10) Uani 1 1 d . . . . .
H50 H 0.316781 -0.025731 0.364788 0.063 Uiso 1 1 calc R U . . .
C51 C 0.36546(10) -0.05861(19) 0.42288(14) 0.0511(10) Uani 1 1 d . . . . .
H51 H 0.364696 -0.107542 0.419918 0.061 Uiso 1 1 calc R U . . .
C52 C 0.42808(10) -0.04680(18) 0.49787(14) 0.0461(9) Uani 1 1 d . . . . .
C53 C 0.45735(11) -0.0666(2) 0.48260(17) 0.0577(10) Uani 1 1 d . . . . .
C54 C 0.49023(12) -0.0903(2) 0.5208(2) 0.0737(13) Uani 1 1 d . . . . .
H54 H 0.511005 -0.103141 0.511962 0.088 Uiso 1 1 calc R U . . .
C55 C 0.49386(12) -0.0959(2) 0.5717(2) 0.0724(14) Uani 1 1 d . . . . .
C56 C 0.46410(13) -0.0760(2) 0.58503(17) 0.0648(12) Uani 1 1 d . . . . .
H56 H 0.466765 -0.079226 0.620024 0.078 Uiso 1 1 calc R U . . .
C57 C 0.43004(11) -0.05120(18) 0.54796(15) 0.0501(9) Uani 1 1 d . . . . .
C58 C 0.45389(14) -0.0621(3) 0.42825(19) 0.0793(14) Uani 1 1 d . . . . .
H58A H 0.479102 -0.066428 0.426973 0.119 Uiso 1 1 calc R U . . .
H58B H 0.442812 -0.017349 0.413740 0.119 Uiso 1 1 calc R U . . .
H58C H 0.437484 -0.099384 0.408124 0.119 Uiso 1 1 calc R U . . .
C59 C 0.53039(15) -0.1215(3) 0.6140(3) 0.108(2) Uani 1 1 d . . . . .
H59A H 0.527394 -0.170018 0.621734 0.162 Uiso 1 1 calc R U . . .
H59B H 0.535859 -0.093612 0.645230 0.162 Uiso 1 1 calc R U . . .
H59C H 0.551421 -0.117290 0.602379 0.162 Uiso 1 1 calc R U . . .
C60 C 0.39762(13) -0.0321(2) 0.56209(16) 0.0658(12) Uani 1 1 d . . . . .
H60A H 0.394849 0.018281 0.561194 0.099 Uiso 1 1 calc R U . . .
H60B H 0.402316 -0.048966 0.596933 0.099 Uiso 1 1 calc R U . . .
H60C H 0.374278 -0.053039 0.537485 0.099 Uiso 1 1 calc R U . . .
C62 C 0.33714(11) 0.44257(19) 0.17231(16) 0.0508(9) Uani 1 1 d . . . . .
C63 C 0.34807(12) 0.4717(2) 0.22046(18) 0.0640(11) Uani 1 1 d . . . . .
H63 H 0.338486 0.453651 0.244517 0.077 Uiso 1 1 calc R U . . .
C64 C 0.37301(14) 0.5274(3) 0.2344(2) 0.0818(15) Uani 1 1 d . . . . .
H64 H 0.380479 0.546930 0.267856 0.098 Uiso 1 1 calc R U . . .
C65 C 0.38643(15) 0.5533(3) 0.2010(3) 0.0964(19) Uani 1 1 d . . . . .
H65 H 0.403622 0.591127 0.210835 0.116 Uiso 1 1 calc R U . . .
C66 C 0.37539(18) 0.5252(3) 0.1512(3) 0.102(2) Uani 1 1 d . . . . .
H66 H 0.384816 0.543982 0.127218 0.122 Uiso 1 1 calc R U . . .
C67 C 0.35044(15) 0.4695(2) 0.1376(2) 0.0783(14) Uani 1 1 d . . . . .
H67 H 0.342638 0.450087 0.104010 0.094 Uiso 1 1 calc R U . . .
C68 C 0.33920(11) 0.2963(2) 0.15652(15) 0.0506(9) Uani 1 1 d . . . . .
C69 C 0.37814(12) 0.3041(2) 0.17303(18) 0.0634(11) Uani 1 1 d . . . . .
H69 H 0.389223 0.348389 0.183193 0.076 Uiso 1 1 calc R U . . .
C70 C 0.40095(14) 0.2483(3) 0.1749(2) 0.0836(15) Uani 1 1 d . . . . .
H70 H 0.427661 0.254317 0.186618 0.100 Uiso 1 1 calc R U . . .
C71 C 0.38572(15) 0.1850(3) 0.1602(2) 0.0780(14) Uani 1 1 d . . . . .
H71 H 0.401746 0.146838 0.161444 0.094 Uiso 1 1 calc R U . . .
C72 C 0.34705(14) 0.1755(2) 0.14328(17) 0.0664(12) Uani 1 1 d . . . . .
H72 H 0.336470 0.130795 0.133121 0.080 Uiso 1 1 calc R U . . .
C73 C 0.32362(12) 0.2308(2) 0.14113(15) 0.0551(10) Uani 1 1 d . . . . .
H73 H 0.296923 0.224352 0.129179 0.066 Uiso 1 1 calc R U . . .
C74 C 0.27571(11) 0.37336(19) 0.09055(15) 0.0500(9) Uani 1 1 d . . . . .
C75 C 0.28550(17) 0.3483(3) 0.05207(19) 0.0921(18) Uani 1 1 d . . . . .
H75 H 0.308773 0.324026 0.060738 0.111 Uiso 1 1 calc R U . . .
C76 C 0.2624(2) 0.3574(4) 0.0008(2) 0.113(2) Uani 1 1 d . . . . .
H76 H 0.269755 0.339124 -0.025431 0.135 Uiso 1 1 calc R U . . .
C77 C 0.22981(19) 0.3920(3) -0.01202(19) 0.0916(18) Uani 1 1 d . . . . .
H77 H 0.214493 0.400985 -0.047194 0.110 Uiso 1 1 calc R U . . .
C78 C 0.21881(18) 0.4141(4) 0.0261(2) 0.122(3) Uani 1 1 d . . . . .
H78 H 0.194906 0.436307 0.017171 0.146 Uiso 1 1 calc R U . . .
C79 C 0.24165(14) 0.4051(3) 0.07758(18) 0.0895(17) Uani 1 1 d . . . . .
H79 H 0.233529 0.420999 0.103676 0.107 Uiso 1 1 calc R U . . .
C80 C 0.14141(10) 0.23697(17) 0.07993(14) 0.0457(9) Uani 1 1 d . . . . .
C81 C 0.16526(13) 0.2468(2) 0.05434(16) 0.0625(11) Uani 1 1 d . . . . .
H81 H 0.191567 0.236785 0.071049 0.075 Uiso 1 1 calc R U . . .
C82 C 0.15074(17) 0.2717(2) 0.00347(19) 0.0806(15) Uani 1 1 d . . . . .
H82 H 0.167161 0.278776 -0.014315 0.097 Uiso 1 1 calc R U . . .
C83 C 0.11286(19) 0.2856(2) -0.02031(18) 0.0851(17) Uani 1 1 d . . . . .
H83 H 0.102874 0.300808 -0.055171 0.102 Uiso 1 1 calc R U . . .
C84 C 0.08910(14) 0.2780(2) 0.00543(17) 0.0704(14) Uani 1 1 d . . . . .
H84 H 0.062901 0.288751 -0.011419 0.084 Uiso 1 1 calc R U . . .
C85 C 0.10316(11) 0.25442(19) 0.05631(15) 0.0537(10) Uani 1 1 d . . . . .
H85 H 0.086868 0.250355 0.074592 0.064 Uiso 1 1 calc R U . . .
C86 C 0.13218(9) 0.24070(17) 0.17605(13) 0.0418(8) Uani 1 1 d . . . . .
C87 C 0.13870(10) 0.31121(19) 0.18564(15) 0.0508(9) Uani 1 1 d . . . . .
H87 H 0.156194 0.334400 0.174594 0.061 Uiso 1 1 calc R U . . .
C88 C 0.12010(12) 0.3475(2) 0.21089(19) 0.0659(12) Uani 1 1 d . . . . .
H88 H 0.124488 0.395649 0.216832 0.079 Uiso 1 1 calc R U . . .
C89 C 0.09522(13) 0.3141(3) 0.22749(19) 0.0730(13) Uani 1 1 d . . . . .
H89 H 0.082844 0.339087 0.245670 0.088 Uiso 1 1 calc R U . . .
C90 C 0.08810(12) 0.2452(3) 0.21804(19) 0.0702(13) Uani 1 1 d . . . . .
H90 H 0.070454 0.222472 0.229070 0.084 Uiso 1 1 calc R U . . .
C91 C 0.10668(11) 0.2083(2) 0.19232(17) 0.0563(10) Uani 1 1 d . . . . .
H91 H 0.101746 0.160399 0.185913 0.068 Uiso 1 1 calc R U . . .
C92 C 0.13996(10) 0.10878(17) 0.13297(14) 0.0449(9) Uani 1 1 d . . . . .
C93 C 0.10296(12) 0.0952(2) 0.09986(18) 0.0693(13) Uani 1 1 d . . . . .
H93 H 0.086909 0.132161 0.081930 0.083 Uiso 1 1 calc R U . . .
C94 C 0.08914(14) 0.0282(2) 0.0926(2) 0.0828(16) Uani 1 1 d . . . . .
H94 H 0.063620 0.019574 0.070073 0.099 Uiso 1 1 calc R U . . .
C95 C 0.11209(14) -0.0257(2) 0.11789(19) 0.0733(13) Uani 1 1 d . . . . .
H95 H 0.102752 -0.071785 0.112478 0.088 Uiso 1 1 calc R U . . .
C96 C 0.14863(13) -0.0124(2) 0.15102(18) 0.0639(11) Uani 1 1 d . . . . .
H96 H 0.164575 -0.049536 0.168879 0.077 Uiso 1 1 calc R U . . .
C97 C 0.16264(11) 0.05441(18) 0.15882(15) 0.0509(9) Uani 1 1 d . . . . .
H97 H 0.187997 0.062826 0.182091 0.061 Uiso 1 1 calc R U . . .
P3 P 0.500000 0.38101(14) 0.750000 0.0946(7) Uani 1 2 d S T P . .
F1 F 0.500000 0.4561(4) 0.750000 0.307(8) Uani 1 2 d S T P . .
F3 F 0.46399(13) 0.3760(4) 0.7035(2) 0.238(4) Uani 1 1 d . . . . .
F2 F 0.47793(13) 0.3793(2) 0.78731(17) 0.1401(15) Uani 1 1 d . . . . .
F4 F 0.500000 0.3007(4) 0.750000 0.232(4) Uani 1 2 d S T P . .
P4 P 0.49517(12) 0.13630(19) 0.25768(16) 0.121(2) Uani 0.5 1 d G . P A -1
F5 F 0.52487(15) 0.1619(3) 0.3140(2) 0.147(4) Uani 0.5 1 d G . P A -1
F6 F 0.48990(15) 0.0632(2) 0.2828(2) 0.126(3) Uani 0.5 1 d G . P A -1
F7 F 0.53019(15) 0.1036(4) 0.2457(3) 0.219(7) Uani 0.5 1 d G . P A -1
F8 F 0.46547(17) 0.1107(3) 0.20139(16) 0.156(5) Uani 0.5 1 d G . P A -1
F9 F 0.5004(2) 0.2094(3) 0.2326(3) 0.213(7) Uani 0.5 1 d G . P A -1
F10 F 0.46016(15) 0.1690(3) 0.2697(2) 0.123(3) Uani 0.5 1 d G . P A -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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Pd Pd -0.9988 1.0072 '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
C19 Au1 C49 176.65(17) . .
C2 Pd1 N34 85.95(12) . .
C2 Pd1 P1 92.02(10) . .
N34 Pd1 P1 169.66(8) . .
C2 Pd1 Cl1 171.68(10) . .
N34 Pd1 Cl1 91.93(7) . .
P1 Pd1 Cl1 91.46(3) . .
C33 Pd2 N3 84.89(12) . .
C33 Pd2 P2 94.90(9) . .
N3 Pd2 P2 178.91(8) . .
C33 Pd2 Cl2 173.93(9) . .
N3 Pd2 Cl2 89.06(8) . .
P2 Pd2 Cl2 91.14(3) . .
C68 P1 C62 104.39(19) . .
C68 P1 C74 102.66(18) . .
C62 P1 C74 105.33(18) . .
C68 P1 Pd1 115.19(13) . .
C62 P1 Pd1 114.95(14) . .
C74 P1 Pd1 113.03(14) . .
C86 P2 C92 104.98(17) . .
C86 P2 C80 102.62(16) . .
C92 P2 C80 105.13(16) . .
C86 P2 Pd2 117.12(11) . .
C92 P2 Pd2 111.39(12) . .
C80 P2 Pd2 114.40(13) . .
C2 N1 C5 108.8(3) . .
C2 N1 C10 126.6(3) . .
C5 N1 C10 123.1(3) . .
C2 N3 C4 108.8(3) . .
C2 N3 Pd2 121.9(2) . .
C4 N3 Pd2 129.0(2) . .
C19 N18 C20 110.7(4) . .
C19 N18 C17 123.8(3) . .
C20 N18 C17 125.4(4) . .
C19 N20 C21 110.1(4) . .
C19 N20 C22 123.9(3) . .
C21 N20 C22 126.0(4) . .
C33 N32 C35 108.5(3) . .
C33 N32 C40 126.5(3) . .
C35 N32 C40 123.4(3) . .
C33 N34 C34 107.8(3) . .
C33 N34 Pd1 121.5(2) . .
C34 N34 Pd1 129.2(2) . .
C49 N48 C50 110.9(3) . .
C49 N48 C47 124.0(3) . .
C50 N48 C47 125.1(3) . .
C49 N50 C51 110.9(3) . .
C49 N50 C52 123.6(3) . .
C51 N50 C52 125.5(3) . .
N3 C2 N1 108.5(3) . .
N3 C2 Pd1 122.7(2) . .
N1 C2 Pd1 128.8(2) . .
C5 C4 C9 121.2(3) . .
C5 C4 N3 107.5(3) . .
C9 C4 N3 131.2(3) . .
N1 C5 C4 106.3(3) . .
N1 C5 C6 131.7(3) . .
C4 C5 C6 122.0(3) . .
C7 C6 C5 116.3(3) . .
C6 C7 C8 122.4(3) . .
C9 C8 C7 121.1(3) . .
C8 C9 C4 117.0(3) . .
N1 C10 C11 111.8(3) . .
C12 C11 C16 119.8(4) . .
C12 C11 C10 120.0(3) . .
C16 C11 C10 120.3(4) . .
C11 C12 C13 119.9(4) . .
C14 C13 C12 119.9(5) . .
C13 C14 C15 121.1(4) . .
C14 C15 C16 118.9(4) . .
C14 C15 C17 123.2(4) . .
C16 C15 C17 117.9(4) . .
C11 C16 C15 120.5(4) . .
N18 C17 C15 113.8(4) . .
N18 C19 N20 105.1(3) . .
N18 C19 Au1 128.2(3) . .
N20 C19 Au1 126.5(3) . .
C21 C20 N18 106.7(4) . .
C20 C21 N20 107.4(4) . .
C23 C22 C27 122.4(5) . .
C23 C22 N20 119.2(5) . .
C27 C22 N20 118.3(5) . .
C24 C23 C22 117.5(5) . .
C24 C23 C28 120.8(5) . .
C22 C23 C28 121.7(5) . .
C25 C24 C23 122.9(5) . .
C24 C25 C26 118.4(5) . .
C24 C25 C29 122.4(6) . .
C26 C25 C29 119.2(6) . .
C27 C26 C25 121.2(6) . .
C26 C27 C22 117.6(6) . .
C26 C27 C30 119.9(6) . .
C22 C27 C30 122.5(6) . .
N34 C33 N32 109.5(3) . .
N34 C33 Pd2 121.3(2) . .
N32 C33 Pd2 129.1(2) . .
C39 C34 N34 131.3(3) . .
C39 C34 C35 120.3(3) . .
N34 C34 C35 108.4(3) . .
C34 C35 C36 122.7(3) . .
C34 C35 N32 105.7(3) . .
C36 C35 N32 131.6(4) . .
C37 C36 C35 116.7(4) . .
C36 C37 C38 121.0(4) . .
C39 C38 C37 121.9(4) . .
C38 C39 C34 117.4(4) . .
N32 C40 C41 110.6(3) . .
C46 C41 C42 119.2(4) . .
C46 C41 C40 119.8(3) . .
C42 C41 C40 121.0(3) . .
C43 C42 C41 119.3(4) . .
C44 C43 C42 121.2(5) . .
C43 C44 C45 120.3(4) . .
C44 C45 C46 117.7(4) . .
C44 C45 C47 122.9(4) . .
C46 C45 C47 119.4(4) . .
C41 C46 C45 122.1(4) . .
N48 C47 C45 112.8(3) . .
N50 C49 N48 104.5(3) . .
N50 C49 Au1 127.6(2) . .
N48 C49 Au1 127.7(3) . .
C51 C50 N48 106.8(3) . .
C50 C51 N50 107.0(3) . .
C57 C52 C53 124.1(3) . .
C57 C52 N50 118.2(3) . .
C53 C52 N50 117.7(3) . .
C54 C53 C52 116.7(4) . .
C54 C53 C58 120.9(4) . .
C52 C53 C58 122.4(4) . .
C53 C54 C55 121.8(5) . .
C56 C55 C54 119.4(4) . .
C56 C55 C59 118.7(5) . .
C54 C55 C59 121.8(5) . .
C55 C56 C57 121.3(4) . .
C52 C57 C56 116.6(4) . .
C52 C57 C60 122.2(3) . .
C56 C57 C60 121.1(4) . .
C67 C62 C63 119.5(4) . .
C67 C62 P1 121.8(3) . .
C63 C62 P1 118.6(3) . .
C62 C63 C64 120.7(5) . .
C65 C64 C63 120.2(5) . .
C64 C65 C66 120.4(5) . .
C67 C66 C65 119.0(5) . .
C62 C67 C66 120.2(5) . .
C69 C68 C73 118.5(4) . .
C69 C68 P1 123.4(3) . .
C73 C68 P1 117.9(3) . .
C70 C69 C68 120.6(4) . .
C71 C70 C69 120.6(5) . .
C70 C71 C72 120.3(4) . .
C71 C72 C73 120.1(4) . .
C72 C73 C68 119.9(4) . .
C79 C74 C75 118.4(4) . .
C79 C74 P1 120.3(3) . .
C75 C74 P1 121.3(4) . .
C74 C75 C76 121.6(5) . .
C77 C76 C75 119.9(6) . .
C76 C77 C78 119.0(5) . .
C77 C78 C79 121.4(6) . .
C74 C79 C78 119.5(5) . .
C81 C80 C85 120.1(4) . .
C81 C80 P2 120.4(3) . .
C85 C80 P2 119.4(3) . .
C80 C81 C82 119.9(4) . .
C83 C82 C81 119.6(5) . .
C82 C83 C84 120.8(4) . .
C83 C84 C85 120.3(4) . .
C80 C85 C84 119.1(4) . .
C91 C86 C87 118.6(4) . .
C91 C86 P2 123.7(3) . .
C87 C86 P2 117.7(3) . .
C88 C87 C86 120.7(4) . .
C89 C88 C87 119.9(4) . .
C90 C89 C88 120.4(4) . .
C89 C90 C91 119.9(4) . .
C86 C91 C90 120.5(4) . .
C97 C92 C93 118.7(3) . .
C97 C92 P2 119.4(3) . .
C93 C92 P2 121.9(3) . .
C94 C93 C92 120.6(4) . .
C95 C94 C93 120.4(4) . .
C94 C95 C96 119.2(4) . .
C95 C96 C97 120.9(4) . .
C92 C97 C96 120.3(4) . .
F1 P3 F3 93.7(3) . 2_656
F1 P3 F3 93.7(3) . .
F3 P3 F3 172.5(6) 2_656 .
F1 P3 F4 180.0 . .
F3 P3 F4 86.3(3) 2_656 .
F3 P3 F4 86.3(3) . .
F1 P3 F2 91.2(2) . 2_656
F3 P3 F2 91.9(3) 2_656 2_656
F3 P3 F2 88.0(3) . 2_656
F4 P3 F2 88.83(19) . 2_656
F1 P3 F2 91.18(19) . .
F3 P3 F2 88.0(3) 2_656 .
F3 P3 F2 91.9(3) . .
F4 P3 F2 88.8(2) . .
F2 P3 F2 177.6(4) 2_656 .
F10 P4 F6 90.0 . .
F10 P4 F8 90.0 . .
F6 P4 F8 90.0 . .
F10 P4 F5 90.0 . .
F6 P4 F5 90.0 . .
F8 P4 F5 180.0(6) . .
F10 P4 F9 90.0 . .
F6 P4 F9 180.0 . .
F8 P4 F9 90.0 . .
F5 P4 F9 90.0 . .
F10 P4 F7 180.0 . .
F6 P4 F7 90.0 . .
F8 P4 F7 90.0 . .
F5 P4 F7 90.0 . .
F9 P4 F7 90.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 C19 2.005(4) .
Au1 C49 2.009(3) .
Pd1 C2 1.973(3) .
Pd1 N34 2.087(3) .
Pd1 P1 2.2639(10) .
Pd1 Cl1 2.3566(9) .
Pd2 C33 1.989(3) .
Pd2 N3 2.050(3) .
Pd2 P2 2.2681(9) .
Pd2 Cl2 2.3678(9) .
P1 C68 1.812(4) .
P1 C62 1.822(4) .
P1 C74 1.826(4) .
P2 C86 1.820(4) .
P2 C92 1.821(3) .
P2 C80 1.837(4) .
N1 C2 1.372(4) .
N1 C5 1.383(4) .
N1 C10 1.455(4) .
N3 C2 1.328(4) .
N3 C4 1.393(4) .
N18 C19 1.347(5) .
N18 C20 1.386(6) .
N18 C17 1.457(6) .
N20 C19 1.355(5) .
N20 C21 1.385(6) .
N20 C22 1.443(6) .
N32 C33 1.357(4) .
N32 C35 1.396(4) .
N32 C40 1.453(4) .
N34 C33 1.340(4) .
N34 C34 1.388(4) .
N48 C49 1.353(4) .
N48 C50 1.382(4) .
N48 C47 1.464(4) .
N50 C49 1.346(4) .
N50 C51 1.384(4) .
N50 C52 1.442(4) .
C4 C5 1.384(5) .
C4 C9 1.390(5) .
C5 C6 1.393(5) .
C6 C7 1.362(5) .
C7 C8 1.404(5) .
C8 C9 1.373(5) .
C10 C11 1.506(5) .
C11 C12 1.386(6) .
C11 C16 1.393(5) .
C12 C13 1.391(6) .
C13 C14 1.384(6) .
C14 C15 1.382(7) .
C15 C16 1.394(6) .
C15 C17 1.508(6) .
C20 C21 1.334(8) .
C22 C23 1.389(7) .
C22 C27 1.396(7) .
C23 C24 1.375(7) .
C23 C28 1.492(8) .
C24 C25 1.349(8) .
C25 C26 1.422(8) .
C25 C29 1.517(8) .
C26 C27 1.369(8) .
C27 C30 1.497(8) .
C34 C39 1.383(5) .
C34 C35 1.387(5) .
C35 C36 1.390(5) .
C36 C37 1.376(6) .
C37 C38 1.395(6) .
C38 C39 1.384(6) .
C40 C41 1.517(5) .
C41 C46 1.371(5) .
C41 C42 1.379(6) .
C42 C43 1.378(7) .
C43 C44 1.374(7) .
C44 C45 1.382(6) .
C45 C46 1.393(5) .
C45 C47 1.493(5) .
C50 C51 1.331(5) .
C52 C57 1.382(5) .
C52 C53 1.395(6) .
C53 C54 1.377(6) .
C53 C58 1.483(6) .
C54 C55 1.388(7) .
C55 C56 1.380(7) .
C55 C59 1.524(6) .
C56 C57 1.400(5) .
C57 C60 1.484(6) .
C62 C67 1.364(6) .
C62 C63 1.373(6) .
C63 C64 1.390(6) .
C64 C65 1.327(8) .
C65 C66 1.404(8) .
C66 C67 1.391(7) .
C68 C69 1.384(6) .
C68 C73 1.395(5) .
C69 C70 1.375(6) .
C70 C71 1.351(7) .
C71 C72 1.378(7) .
C72 C73 1.382(6) .
C74 C79 1.354(6) .
C74 C75 1.361(6) .
C75 C76 1.380(7) .
C76 C77 1.335(8) .
C77 C78 1.362(8) .
C78 C79 1.381(7) .
C80 C81 1.373(6) .
C80 C85 1.392(5) .
C81 C82 1.403(6) .
C82 C83 1.365(8) .
C83 C84 1.368(7) .
C84 C85 1.395(6) .
C86 C91 1.375(5) .
C86 C87 1.394(5) .
C87 C88 1.374(6) .
C88 C89 1.370(7) .
C89 C90 1.368(7) .
C90 C91 1.388(6) .
C92 C97 1.378(5) .
C92 C93 1.384(5) .
C93 C94 1.384(6) .
C94 C95 1.371(6) .
C95 C96 1.370(6) .
C96 C97 1.384(5) .
P3 F1 1.454(7) .
P3 F3 1.490(4) 2_656
P3 F3 1.490(4) .
P3 F4 1.555(8) .
P3 F2 1.577(4) 2_656
P3 F2 1.577(4) .
P4 F10 1.6271 .
P4 F6 1.6273 .
P4 F8 1.6273 .
P4 F5 1.6273 .
P4 F9 1.6274 .
P4 F7 1.6276 .
