#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:48:26 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287303 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/99/1569944.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_1569944
loop_
_publ_author_name
'Xu, Meiling'
'Sun, Bin'
'Poole, 3rd, David A'
'Bobylev, Eduard O.'
'Jing, Xu'
'Wu, Jinguo'
'He, Cheng'
'Duan, Chunying'
'Reek, Joost N. H.'
_publ_section_title
;
 Broadening the catalytic region from the cavity to windows by
 M₆L₁₂ nanospheres in cyclizations.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              11699
_journal_page_last               11707
_journal_paper_doi               10.1039/d3sc02998k
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C517 H643 Au12 B12 Cl12 F48 N63 O28 Pd6'
_chemical_formula_weight         12657.02
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-24 deposited with the CCDC.	2023-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   30.373(3)
_cell_length_b                   30.373(3)
_cell_length_c                   77.172(13)
_cell_measurement_reflns_used    9539
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.294
_cell_measurement_theta_min      2.248
_cell_volume                     61655(13)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       91
_diffrn_reflns_limit_l_min       -91
_diffrn_reflns_number            545606
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.341
_exptl_absorpt_coefficient_mu    2.352
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_description       block
_exptl_crystal_F_000             18990
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         4.784
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1038
_refine_ls_number_reflns         24104
_refine_ls_number_restraints     617
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0991
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.3000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3268
_refine_ls_wR_factor_ref         0.3620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17692
_reflns_number_total             24104
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02998k2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1569942--1569944.cif.'
_cod_original_cell_volume        61655(15)
_cod_database_code               1569944
_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_min   0.614
_shelx_estimated_absorpt_t_max   0.651
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.37667(2) 0.49644(2) 0.02190(2) 0.0767(2) Uani 1 1 d . . . . .
Au2 Au 0.66364(19) 0.55118(17) 0.18275(6) 0.0972(13) Uani 0.5 1 d . . P . .
Au2' Au 0.6690(2) 0.56363(18) 0.18637(6) 0.0898(10) Uani 0.5 1 d . . P . .
Pd1 Pd 0.74511(2) 0.73051(2) 0.05947(2) 0.0358(2) Uani 1 1 d . . . . .
Cl1 Cl 0.7303(5) 0.6154(4) 0.20668(11) 0.095(3) Uani 0.5 1 d . U P . .
Cl1' Cl 0.7361(4) 0.6016(4) 0.20153(15) 0.106(3) Uani 0.5 1 d . U P . .
Cl2 Cl 0.38557(9) 0.54200(7) -0.00415(2) 0.0555(5) Uani 1 1 d . . . . .
N1 N 0.7034(2) 0.6607(2) 0.04916(8) 0.0447(14) Uani 1 1 d . . . . .
N2 N 0.4109(3) 0.4656(4) 0.05361(12) 0.086(3) Uani 1 1 d . . . . .
N3 N 0.3288(3) 0.4229(4) 0.05129(11) 0.079(3) Uani 1 1 d . . . . .
N4 N 0.0376(2) 0.2769(3) 0.04028(8) 0.0465(15) Uani 1 1 d . . . . .
N5 N 0.7683(2) 0.7024(2) 0.07890(8) 0.0425(14) Uani 1 1 d . . . . .
N6 N 0.6033(4) 0.5149(4) 0.15147(11) 0.087(3) Uani 1 1 d . . . . .
N7 N 0.5644(5) 0.4702(4) 0.17400(14) 0.093(3) Uani 1 1 d . . . . .
N8 N 0.4672(2) 0.3449(2) 0.26420(8) 0.0461(14) Uani 1 1 d . . . . .
C101 C 0.7274(3) 0.6388(4) 0.04164(14) 0.069(3) Uani 1 1 d . . . . .
H10A H 0.763473 0.656360 0.041808 0.083 Uiso 1 1 calc R U . . .
C102 C 0.7030(4) 0.5939(4) 0.0340(2) 0.101(5) Uani 1 1 d . . . . .
H10B H 0.721276 0.580462 0.028139 0.121 Uiso 1 1 calc R U . . .
C103 C 0.6498(4) 0.5664(5) 0.0347(2) 0.106(5) Uani 1 1 d . . . . .
H10C H 0.631617 0.533838 0.029437 0.127 Uiso 1 1 calc R U . . .
C104 C 0.6241(3) 0.5861(3) 0.04298(11) 0.055(2) Uani 1 1 d . . . . .
C105 C 0.6526(3) 0.6348(3) 0.04997(9) 0.0443(17) Uani 1 1 d . . . . .
H10D H 0.635425 0.650000 0.055441 0.053 Uiso 1 1 calc R U . . .
C106 C 0.5666(3) 0.5563(3) 0.04437(12) 0.057(2) Uani 1 1 d . . . . .
C107 C 0.5401(4) 0.5118(4) 0.03648(16) 0.081(3) Uani 1 1 d . . . . .
H10E H 0.557154 0.499656 0.029303 0.098 Uiso 1 1 calc R U . . .
C108 C 0.4856(4) 0.4814(5) 0.03863(19) 0.092(4) Uani 1 1 d . . . . .
C109 C 0.4647(4) 0.4984(4) 0.04953(14) 0.080(3) Uani 1 1 d . . . . .
C110 C 0.4896(4) 0.5465(5) 0.05750(16) 0.081(3) Uani 1 1 d . . . . .
C111 C 0.5413(3) 0.5735(4) 0.05455(15) 0.079(3) Uani 1 1 d . . . . .
H11A H 0.560507 0.605870 0.059889 0.094 Uiso 1 1 calc R U . . .
C112 C 0.4546(11) 0.4325(11) 0.0262(4) 0.089(7) Uiso 0.5 1 d . . P A 1
H11B H 0.417692 0.415645 0.029213 0.107 Uiso 0.5 1 calc R U P A 1
C113 C 0.4735(12) 0.3972(12) 0.0302(4) 0.105(8) Uiso 0.5 1 d . . P A 1
H11C H 0.468211 0.388257 0.042514 0.157 Uiso 0.5 1 calc R U P A 1
H11D H 0.454983 0.366349 0.023189 0.157 Uiso 0.5 1 calc R U P A 1
H11E H 0.509886 0.413666 0.027513 0.157 Uiso 0.5 1 calc R U P A 1
C114 C 0.4616(11) 0.4495(11) 0.0064(4) 0.092(7) Uiso 0.5 1 d . . P A 1
H11F H 0.448436 0.472705 0.004556 0.137 Uiso 0.5 1 calc R U P A 1
H11G H 0.497767 0.466685 0.003350 0.137 Uiso 0.5 1 calc R U P A 1
H11H H 0.442863 0.419368 -0.000974 0.137 Uiso 0.5 1 calc R U P A 1
C12A C 0.4617(11) 0.4209(11) 0.0334(3) 0.090(7) Uiso 0.5 1 d D . P A 2
H12A H 0.427300 0.403846 0.038927 0.108 Uiso 0.5 1 calc R U P A 2
C13A C 0.4864(14) 0.3939(14) 0.0408(5) 0.128(11) Uiso 0.5 1 d D . P A 2
H13A H 0.487419 0.396897 0.053411 0.192 Uiso 0.5 1 calc R U P A 2
H13B H 0.466970 0.357873 0.037506 0.192 Uiso 0.5 1 calc R U P A 2
H13C H 0.521069 0.408814 0.036242 0.192 Uiso 0.5 1 calc R U P A 2
C14A C 0.4507(13) 0.4276(14) 0.0145(4) 0.112(9) Uiso 0.5 1 d D . P A 2
H14A H 0.433756 0.447752 0.014028 0.168 Uiso 0.5 1 calc R U P A 2
H14B H 0.482791 0.445049 0.008035 0.168 Uiso 0.5 1 calc R U P A 2
H14C H 0.428692 0.394108 0.009298 0.168 Uiso 0.5 1 calc R U P A 2
C115 C 0.4630(8) 0.5581(8) 0.0713(3) 0.062(5) Uiso 0.5 1 d . . P B 1
H11I H 0.426146 0.531777 0.071013 0.074 Uiso 0.5 1 calc R U P B 1
C116 C 0.4686(15) 0.6097(18) 0.0669(6) 0.125(12) Uiso 0.5 1 d . . P B 1
H11J H 0.451434 0.618794 0.075768 0.188 Uiso 0.5 1 calc R U P B 1
H11K H 0.504744 0.635565 0.066563 0.188 Uiso 0.5 1 calc R U P B 1
H11L H 0.453206 0.607837 0.055570 0.188 Uiso 0.5 1 calc R U P B 1
C117 C 0.4855(12) 0.5590(12) 0.0908(4) 0.100(8) Uiso 0.5 1 d . . P B 1
H11M H 0.466657 0.566782 0.099363 0.150 Uiso 0.5 1 calc R U P B 1
H11N H 0.481715 0.525622 0.093323 0.150 Uiso 0.5 1 calc R U P B 1
H11O H 0.521601 0.584998 0.091237 0.150 Uiso 0.5 1 calc R U P B 1
C15A C 0.4618(10) 0.5769(12) 0.0657(3) 0.078(6) Uiso 0.5 1 d . . P B 2
H15A H 0.424192 0.553102 0.065929 0.094 Uiso 0.5 1 calc R U P B 2
C16A C 0.4713(15) 0.6214(15) 0.0578(6) 0.123(11) Uiso 0.5 1 d . . P B 2
H16A H 0.456627 0.613906 0.046095 0.184 Uiso 0.5 1 calc R U P B 2
H16B H 0.455971 0.637512 0.064567 0.184 Uiso 0.5 1 calc R U P B 2
H16C H 0.508102 0.644421 0.056988 0.184 Uiso 0.5 1 calc R U P B 2
C17A C 0.4841(12) 0.5828(12) 0.0856(4) 0.099(8) Uiso 0.5 1 d . . P B 2
H17A H 0.475417 0.549248 0.090101 0.148 Uiso 0.5 1 calc R U P B 2
H17B H 0.521144 0.604813 0.085469 0.148 Uiso 0.5 1 calc R U P B 2
H17C H 0.469013 0.597904 0.093049 0.148 Uiso 0.5 1 calc R U P B 2
C118 C 0.3951(4) 0.4344(6) 0.06699(18) 0.097(4) Uani 1 1 d . . . . .
H11P H 0.415654 0.430664 0.075474 0.116 Uiso 1 1 calc R U . . .
C119 C 0.3425(5) 0.4081(6) 0.06622(18) 0.119(6) Uani 1 1 d . . . . .
H11Q H 0.320047 0.384318 0.074490 0.143 Uiso 1 1 calc R U . . .
C120 C 0.3723(4) 0.4605(5) 0.04327(15) 0.088(4) Uani 1 1 d . . . . .
C121 C 0.2794(3) 0.3997(4) 0.04561(13) 0.073(3) Uani 1 1 d . . . . .
C122 C 0.2461(4) 0.4130(4) 0.05245(15) 0.084(4) Uani 1 1 d . . . . .
C123 C 0.1957(3) 0.3851(5) 0.04778(16) 0.089(4) Uani 1 1 d . . . . .
H12B H 0.171903 0.392397 0.053168 0.106 Uiso 1 1 calc R U . . .
C124 C 0.1786(3) 0.3473(5) 0.03564(13) 0.080(3) Uani 1 1 d . . . . .
C125 C 0.2127(4) 0.3346(5) 0.02840(14) 0.087(4) Uani 1 1 d . . . . .
H12C H 0.200832 0.307713 0.020195 0.104 Uiso 1 1 calc R U . . .
C126 C 0.2629(4) 0.3600(5) 0.03286(15) 0.089(4) Uani 1 1 d . . . . .
C127 C 0.2642(5) 0.4575(6) 0.0652(2) 0.117(6) Uani 1 1 d . . . . .
H12K H 0.300614 0.476665 0.064395 0.140 Uiso 0.5 1 d R U P C 1
H12J H 0.300394 0.475015 0.066795 0.140 Uiso 0.5 1 d R U P D 2
C128 C 0.2460(10) 0.4311(10) 0.0851(3) 0.082(6) Uiso 0.5 1 d . . P E 1
H12D H 0.260002 0.408670 0.087286 0.123 Uiso 0.5 1 calc R U P E 1
H12E H 0.258764 0.457999 0.093875 0.123 Uiso 0.5 1 calc R U P E 1
H12F H 0.208846 0.411315 0.085663 0.123 Uiso 0.5 1 calc R U P E 1
C129 C 0.2418(13) 0.4869(13) 0.0643(5) 0.106(9) Uiso 0.5 1 d . . P E 1
H12G H 0.256877 0.513723 0.073128 0.159 Uiso 0.5 1 calc R U P E 1
H12H H 0.247314 0.502303 0.052816 0.159 Uiso 0.5 1 calc R U P E 1
H12I H 0.205262 0.465697 0.066490 0.159 Uiso 0.5 1 calc R U P E 1
C28A C 0.2318(17) 0.4470(17) 0.0801(6) 0.141(13) Uiso 0.5 1 d . . P E 2
H28A H 0.245781 0.477045 0.087591 0.212 Uiso 0.5 1 calc R U P E 2
H28B H 0.197611 0.438411 0.076291 0.212 Uiso 0.5 1 calc R U P E 2
H28C H 0.229853 0.418294 0.086580 0.212 Uiso 0.5 1 calc R U P E 2
C29A C 0.2547(16) 0.4999(16) 0.0550(6) 0.131(12) Uiso 0.5 1 d . . P E 2
C130 C 0.2994(5) 0.3472(10) 0.0249(2) 0.156(10) Uani 1 1 d . . . . .
H13D H 0.333513 0.368898 0.030287 0.187 Uiso 1 1 calc R U . . .
C131 C 0.3046(5) 0.3544(7) 0.00575(19) 0.124(6) Uani 1 1 d . . . . .
H13E H 0.329303 0.345198 0.001460 0.186 Uiso 1 1 calc R U . . .
H13F H 0.271602 0.332761 0.000235 0.186 Uiso 1 1 calc R U . . .
H13G H 0.316431 0.390117 0.002963 0.186 Uiso 1 1 calc R U . . .
C132 C 0.2815(8) 0.2879(8) 0.0286(3) 0.144(7) Uani 1 1 d . . . . .
H13H H 0.305763 0.279580 0.023248 0.216 Uiso 1 1 calc R U . . .
H13I H 0.280259 0.282066 0.041095 0.216 Uiso 1 1 calc R U . . .
H13J H 0.247669 0.266159 0.023584 0.216 Uiso 1 1 calc R U . . .
C133 C 0.1235(3) 0.3170(4) 0.03094(11) 0.063(2) Uani 1 1 d . . . . .
C134 C 0.1074(4) 0.2970(5) 0.01437(13) 0.080(3) Uani 1 1 d . . . . .
H13K H 0.131272 0.303460 0.005393 0.095 Uiso 1 1 calc R U . . .
C135 C 0.0566(4) 0.2680(4) 0.01141(12) 0.075(3) Uani 1 1 d . . . . .
H13L H 0.045116 0.254516 0.000137 0.090 Uiso 1 1 calc R U . . .
C136 C 0.0218(4) 0.2577(4) 0.02408(11) 0.058(2) Uani 1 1 d . . . . .
H13M H -0.013430 0.237157 0.021662 0.070 Uiso 1 1 calc R U . . .
C137 C 0.0856(3) 0.3034(3) 0.04363(11) 0.054(2) Uani 1 1 d . . . . .
H13N H 0.095777 0.314280 0.055220 0.065 Uiso 1 1 calc R U . . .
C201 C 0.8181(3) 0.7160(4) 0.08003(12) 0.064(2) Uani 1 1 d . . . . .
H20A H 0.841612 0.737461 0.071485 0.077 Uiso 1 1 calc R U . . .
C202 C 0.8343(4) 0.6986(5) 0.09359(16) 0.089(4) Uani 1 1 d . . . . .
H20B H 0.869304 0.708770 0.094573 0.107 Uiso 1 1 calc R U . . .
C203 C 0.8011(4) 0.6671(5) 0.10558(13) 0.084(3) Uani 1 1 d . . . . .
H20C H 0.812692 0.654074 0.114605 0.101 Uiso 1 1 calc R U . . .
C204 C 0.7530(4) 0.6543(4) 0.10484(13) 0.070(3) Uani 1 1 d . . . . .
C205 C 0.7357(3) 0.6716(3) 0.09091(10) 0.0477(17) Uani 1 1 d . . . . .
H20D H 0.700643 0.661284 0.090034 0.057 Uiso 1 1 calc R U . . .
C206 C 0.7140(4) 0.6194(5) 0.11770(13) 0.077(3) Uani 1 1 d . U . . .
C207 C 0.6752(4) 0.6261(4) 0.12333(13) 0.072(2) Uani 1 1 d . U . . .
H20E H 0.673341 0.654594 0.119213 0.086 Uiso 1 1 calc R U . . .
C208 C 0.6381(5) 0.5929(5) 0.13487(15) 0.082(3) Uani 1 1 d . U . . .
C209 C 0.6432(5) 0.5515(5) 0.14084(15) 0.086(3) Uani 1 1 d . U . . .
C210 C 0.6825(5) 0.5448(5) 0.13564(16) 0.096(3) Uani 1 1 d . U . . .
C211 C 0.7170(5) 0.5779(5) 0.12396(17) 0.097(3) Uani 1 1 d . U . . .
H21A H 0.743517 0.572480 0.120015 0.116 Uiso 1 1 calc R U . . .
C212 C 0.5955(5) 0.6021(5) 0.14153(16) 0.087(3) Uani 1 1 d D U . . .
H21R H 0.566951 0.571329 0.145747 0.105 Uiso 0.5 1 d R U P F 1
H21Q H 0.576660 0.580399 0.151007 0.105 Uiso 0.5 1 d R U P G 2
C213 C 0.6221(11) 0.6437(11) 0.1568(4) 0.100(7) Uiso 0.5 1 d . U P H 1
H21B H 0.634567 0.629970 0.165794 0.151 Uiso 0.5 1 calc R U P H 1
H21C H 0.650704 0.674733 0.151966 0.151 Uiso 0.5 1 calc R U P H 1
H21D H 0.597253 0.651652 0.161766 0.151 Uiso 0.5 1 calc R U P H 1
C214 C 0.5804(12) 0.6266(13) 0.1301(4) 0.106(7) Uiso 0.5 1 d . U P H 1
H21E H 0.553434 0.630829 0.135398 0.159 Uiso 0.5 1 calc R U P H 1
H21F H 0.609431 0.660010 0.127304 0.159 Uiso 0.5 1 calc R U P H 1
H21G H 0.567602 0.606361 0.119508 0.159 Uiso 0.5 1 calc R U P H 1
C13B C 0.6153(13) 0.6573(8) 0.1445(5) 0.123(8) Uiso 0.5 1 d D U P H 2
H13O H 0.587722 0.662375 0.148727 0.184 Uiso 0.5 1 calc R U P H 2
H13P H 0.642579 0.669966 0.153138 0.184 Uiso 0.5 1 calc R U P H 2
H13Q H 0.628570 0.675837 0.133605 0.184 Uiso 0.5 1 calc R U P H 2
C14B C 0.5610(13) 0.5882(14) 0.1250(4) 0.115(8) Uiso 0.5 1 d . U P H 2
H14D H 0.546749 0.551988 0.122386 0.172 Uiso 0.5 1 calc R U P H 2
H14E H 0.533318 0.595190 0.127193 0.172 Uiso 0.5 1 calc R U P H 2
H14F H 0.581378 0.608574 0.115187 0.172 Uiso 0.5 1 calc R U P H 2
C215 C 0.6705(10) 0.4874(11) 0.1381(4) 0.094(5) Uiso 0.5 1 d D U P I 1
H21H H 0.639148 0.466467 0.145133 0.113 Uiso 0.5 1 calc R U P I 1
C216 C 0.7192(11) 0.5040(12) 0.1485(4) 0.099(7) Uiso 0.5 1 d D U P I 1
H21I H 0.719350 0.523478 0.158699 0.148 Uiso 0.5 1 calc R U P I 1
H21J H 0.720559 0.473947 0.152335 0.148 Uiso 0.5 1 calc R U P I 1
H21K H 0.748809 0.525331 0.141277 0.148 Uiso 0.5 1 calc R U P I 1
C217 C 0.6747(15) 0.4586(14) 0.1232(4) 0.133(9) Uiso 0.5 1 d D U P I 1
H21L H 0.644598 0.446460 0.115822 0.199 Uiso 0.5 1 calc R U P I 1
H21M H 0.705225 0.480838 0.116493 0.199 Uiso 0.5 1 calc R U P I 1
H21N H 0.676975 0.429454 0.127551 0.199 Uiso 0.5 1 calc R U P I 1
C15B C 0.6901(13) 0.5052(12) 0.1441(4) 0.100(5) Uiso 0.5 1 d . U P I 2
H15B H 0.661536 0.485756 0.152424 0.120 Uiso 0.5 1 calc R U P I 2
C16B C 0.7437(14) 0.5270(14) 0.1545(5) 0.118(8) Uiso 0.5 1 d . U P I 2
H16D H 0.747550 0.553541 0.162566 0.177 Uiso 0.5 1 calc R U P I 2
H16E H 0.743856 0.499277 0.160878 0.177 Uiso 0.5 1 calc R U P I 2
H16F H 0.771825 0.541328 0.146143 0.177 Uiso 0.5 1 calc R U P I 2
C17B C 0.6974(16) 0.4735(15) 0.1353(5) 0.132(9) Uiso 0.5 1 d . U P I 2
H17D H 0.701527 0.450622 0.143207 0.199 Uiso 0.5 1 calc R U P I 2
H17E H 0.668060 0.453632 0.127730 0.199 Uiso 0.5 1 calc R U P I 2
H17F H 0.728085 0.492149 0.128224 0.199 Uiso 0.5 1 calc R U P I 2
C218 C 0.5570(7) 0.4747(5) 0.14596(16) 0.116(6) Uani 1 1 d . . . . .
H21O H 0.544332 0.468765 0.134431 0.139 Uiso 1 1 calc R U . . .
C219 C 0.5342(8) 0.4468(6) 0.1593(2) 0.122(6) Uani 1 1 d . . . . .
H21P H 0.502510 0.415882 0.159239 0.147 Uiso 1 1 calc R U . . .
C220 C 0.6088(5) 0.5131(4) 0.16910(15) 0.085(3) Uani 1 1 d . . . . .
C221 C 0.5573(4) 0.4507(4) 0.19186(14) 0.076(2) Uani 1 1 d . U . . .
C222 C 0.5286(4) 0.4606(4) 0.20222(14) 0.073(2) Uani 1 1 d . U . . .
C223 C 0.5175(4) 0.4381(4) 0.21895(13) 0.068(2) Uani 1 1 d . U . . .
H22A H 0.495253 0.442487 0.226494 0.082 Uiso 1 1 calc R U . . .
C224 C 0.5398(4) 0.4093(4) 0.22425(14) 0.072(2) Uani 1 1 d . U . . .
C225 C 0.5681(5) 0.4003(4) 0.21195(15) 0.081(2) Uani 1 1 d . U . . .
H22B H 0.581349 0.378963 0.215111 0.097 Uiso 1 1 calc R U . . .
C226 C 0.5779(5) 0.4203(4) 0.19583(15) 0.083(3) Uani 1 1 d . U . . .
C227 C 0.5040(5) 0.4919(5) 0.19654(17) 0.088(3) Uani 1 1 d . U . . .
H22C H 0.518652 0.507503 0.185041 0.105 Uiso 1 1 calc R U . . .
C228 C 0.4475(7) 0.4594(8) 0.1944(3) 0.135(5) Uani 1 1 d . U . . .
H22D H 0.433249 0.480622 0.190772 0.202 Uiso 1 1 calc R U . . .
H22E H 0.440080 0.433394 0.185546 0.202 Uiso 1 1 calc R U . . .
H22F H 0.432200 0.442822 0.205424 0.202 Uiso 1 1 calc R U . . .
C229 C 0.5210(9) 0.5377(7) 0.2105(3) 0.149(6) Uani 1 1 d . U . . .
H22G H 0.558232 0.557198 0.211221 0.223 Uiso 1 1 calc R U . . .
H22H H 0.508268 0.560105 0.206801 0.223 Uiso 1 1 calc R U . . .
H22I H 0.506952 0.523358 0.221903 0.223 Uiso 1 1 calc R U . . .
C230 C 0.6071(5) 0.4068(5) 0.18291(17) 0.093(3) Uani 1 1 d D U . . .
H23L H 0.621668 0.433127 0.174297 0.112 Uiso 0.5 1 d R U P J 1
H23K H 0.610108 0.423037 0.171947 0.112 Uiso 0.5 1 d R U P K 2
C231 C 0.5692(12) 0.3525(11) 0.1733(4) 0.105(7) Uiso 0.5 1 d . U P L 1
H23A H 0.539954 0.353579 0.168365 0.157 Uiso 0.5 1 calc R U P L 1
H23B H 0.587695 0.346763 0.163962 0.157 Uiso 0.5 1 calc R U P L 1
H23C H 0.557237 0.324784 0.181716 0.157 Uiso 0.5 1 calc R U P L 1
C232 C 0.6456(11) 0.4004(12) 0.1891(4) 0.096(6) Uiso 0.5 1 d . U P L 1
H23D H 0.661093 0.391938 0.179457 0.144 Uiso 0.5 1 calc R U P L 1
H23E H 0.671265 0.431973 0.194583 0.144 Uiso 0.5 1 calc R U P L 1
H23F H 0.632033 0.372815 0.197586 0.144 Uiso 0.5 1 calc R U P L 1
C31B C 0.5989(14) 0.3571(12) 0.1834(5) 0.132(9) Uiso 0.5 1 d D U P L 2
H31A H 0.565205 0.333506 0.178690 0.199 Uiso 0.5 1 calc R U P L 2
H31B H 0.624947 0.355189 0.176457 0.199 Uiso 0.5 1 calc R U P L 2
H31C H 0.600906 0.347740 0.195421 0.199 Uiso 0.5 1 calc R U P L 2
C32B C 0.6598(9) 0.4350(12) 0.1906(5) 0.123(8) Uiso 0.5 1 d D U P L 2
C233 C 0.5270(3) 0.3857(3) 0.24141(13) 0.057(2) Uani 1 1 d . . . . .
C234 C 0.5622(4) 0.3778(4) 0.25094(15) 0.077(3) Uani 1 1 d . . . . .
H23G H 0.594994 0.388312 0.246317 0.092 Uiso 1 1 calc R U . . .
C235 C 0.5493(4) 0.3557(5) 0.26639(14) 0.081(3) Uani 1 1 d . . . . .
H23H H 0.573895 0.352854 0.273116 0.097 Uiso 1 1 calc R U . . .
C236 C 0.5018(3) 0.3372(4) 0.27277(11) 0.060(2) Uani 1 1 d . . . . .
H23I H 0.492591 0.318704 0.283332 0.072 Uiso 1 1 calc R U . . .
C237 C 0.4804(3) 0.3684(3) 0.24854(10) 0.0503(18) Uani 1 1 d . . . . .
H23J H 0.456001 0.372943 0.242319 0.060 Uiso 1 1 calc R U . . .
B1 B 0.7138(9) 1.0877(7) -0.0867(2) 0.106(6) Uani 1 1 d . . . . .
F11 F 0.7070(3) 1.1176(3) -0.09735(10) 0.100(2) Uani 1 1 d . . . . .
F12 F 0.7033(3) 1.0944(4) -0.06951(11) 0.129(3) Uani 1 1 d . . . . .
F13 F 0.7664(6) 1.1060(7) -0.08501(13) 0.186(6) Uani 1 1 d . . . . .
F14 F 0.6618(5) 1.0364(5) -0.08711(18) 0.088(3) Uiso 0.5 1 d . . P . .
F14' F 0.7219(8) 1.0519(8) -0.0995(3) 0.135(6) Uiso 0.5 1 d . . P . .
B2 B 0.8890(10) 1.1399(8) 0.0280(2) 0.126(5) Uani 1 1 d . U . . .
F21 F 0.8518(4) 1.0936(3) 0.02358(11) 0.143(4) Uani 1 1 d . U . . .
F22 F 0.9057(4) 1.1591(3) 0.04046(11) 0.138(3) Uani 1 1 d . U . . .
F23 F 0.8994(5) 1.1737(4) 0.01483(14) 0.168(5) Uani 1 1 d . U . . .
F24 F 0.9378(8) 1.1256(8) 0.0247(3) 0.136(5) Uiso 0.5 1 d . U P . .
F24' F 0.8434(11) 1.1445(10) 0.0375(4) 0.169(6) Uiso 0.5 1 d . U P . .
N300 N 0.5637(12) 0.6913(12) 0.0085(4) 0.180(14) Uiso 0.5 1 d D . P M 1
O300 O 0.554(3) 0.666(4) 0.0354(6) 0.46(6) Uiso 0.5 1 d D . P M 1
C301 C 0.5524(14) 0.7301(14) 0.0149(5) 0.141(12) Uiso 0.5 1 d D . P M 1
C302 C 0.6031(13) 0.7168(13) -0.0043(4) 0.126(10) Uiso 0.5 1 d D . P M 1
C303 C 0.5797(13) 0.6735(12) 0.0219(4) 0.124(10) Uiso 0.5 1 d D . P M 1
O420 O 0.5162(16) 0.7433(19) -0.0094(5) 0.25(2) Uiso 0.5 1 d D . P N 2
C421 C 0.6012(17) 0.783(3) -0.0046(10) 0.28(4) Uiso 0.5 1 d D . P N 2
C422 C 0.5539(17) 0.775(2) 0.0041(6) 0.19(2) Uiso 0.5 1 d D . P N 2
C423 C 0.4673(16) 0.724(2) 0.0004(7) 0.20(2) Uiso 0.5 1 d D . P N 2
C424 C 0.462(3) 0.698(2) -0.0168(7) 0.20(2) Uiso 0.5 1 d D . P N 2
O310 O 0.7067(14) 0.5142(15) 0.2634(4) 0.209(14) Uiso 0.5 1 d D . P O 1
N310 N 0.7216(9) 0.4875(8) 0.2389(3) 0.124(8) Uiso 0.5 1 d D . P O 1
C311 C 0.7560(10) 0.4964(10) 0.2247(3) 0.102(8) Uiso 0.5 1 d D . P O 1
C312 C 0.6842(11) 0.4355(8) 0.2416(4) 0.122(10) Uiso 0.5 1 d D . P O 1
C313 C 0.7350(7) 0.5181(7) 0.2514(2) 0.070(5) Uiso 0.5 1 d D . P O 1
O4W O 0.6341(16) 0.3381(18) 0.2252(5) 0.207(14) Uiso 0.5 1 d . . P P 1
O400 O 0.666667 0.333333 0.2594(8) 0.190(17) Uiso 0.5 3 d DS U P Q 2
C401 C 0.644(4) 0.366(4) 0.2367(15) 0.13(2) Uiso 0.1667 1 d D U P Q 2
C403 C 0.666667 0.333333 0.2788(8) 0.19(2) Uiso 0.5 3 d DS U P Q 2
C402 C 0.666667 0.333333 0.2400(8) 0.197(19) Uiso 0.5 3 d DS U P Q 2
C404 C 0.697(6) 0.318(7) 0.2674(19) 0.190(19) Uiso 0.1667 1 d D U P Q 2
N330 N 0.5942(10) 0.5373(10) 0.2548(4) 0.131(9) Uiso 0.5 1 d D . P R 2
O330 O 0.666(2) 0.538(5) 0.255(2) 0.65(11) Uiso 0.5 1 d D . P R 2
C331 C 0.6056(17) 0.5849(13) 0.2472(7) 0.180(18) Uiso 0.5 1 d D . P R 2
C332 C 0.5413(12) 0.5074(16) 0.2591(7) 0.19(2) Uiso 0.5 1 d D . P R 2
C333 C 0.6204(13) 0.5157(13) 0.2505(5) 0.140(12) Uiso 0.5 1 d D . P R 2
N340 N 0.446(2) 0.316(2) 0.1367(7) 0.30(2) Uiso 0.5 1 d D U P . .
O340 O 0.432(2) 0.317(2) 0.1089(8) 0.29(2) Uiso 0.5 1 d D U P . .
C341 C 0.400(3) 0.297(3) 0.1480(9) 0.29(2) Uiso 0.5 1 d D U P . .
C343 C 0.432(3) 0.290(2) 0.1214(8) 0.29(2) Uiso 0.5 1 d D U P . .
C342 C 0.459(3) 0.370(2) 0.1329(10) 0.29(2) Uiso 0.5 1 d D U P . .
O1W O 0.2036(19) 0.5081(18) 0.1215(6) 0.233(17) Uiso 0.5 1 d . . P . .
O410 O 0.366(2) 0.238(2) 0.0545(9) 0.29(2) Uiso 0.5 1 d D . P . .
C411 C 0.348(2) 0.253(2) 0.0280(8) 0.20(2) Uiso 0.5 1 d D . P . .
C412 C 0.373(4) 0.226(3) 0.0363(9) 0.29(4) Uiso 0.5 1 d D . P . .
C413 C 0.354(4) 0.266(4) 0.0681(12) 0.33(5) Uiso 0.5 1 d D . P . .
C414 C 0.383(3) 0.291(4) 0.0843(11) 0.27(4) Uiso 0.5 1 d D . P . .
N320 N 0.5788(11) 0.6969(11) -0.1843(4) 0.167(13) Uiso 0.5 1 d D . P . .
O320 O 0.586(7) 0.712(3) -0.2121(6) 0.74(13) Uiso 0.5 1 d D . P . .
C321 C 0.5738(12) 0.6624(11) -0.1707(4) 0.116(9) Uiso 0.5 1 d D . P . .
C322 C 0.6299(12) 0.7395(11) -0.1839(4) 0.136(12) Uiso 0.5 1 d D . P . .
C323 C 0.5652(15) 0.6792(14) -0.2003(4) 0.149(14) Uiso 0.5 1 d D . P . .
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'
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'
B B 0.0013 0.0007 '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'
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
C120 Au1 Cl2 177.8(3) . . ?
C220 Au2 Cl1' 178.9(5) . . ?
C220 Au2 Cl1 165.9(5) . . ?
Cl1' Au2 Cl1 13.4(4) . . ?
Cl1' Au2' C220 165.5(6) . . ?
Cl1' Au2' Cl1 16.2(4) . . ?
C220 Au2' Cl1 176.0(5) . . ?
N8 Pd1 N1 177.8(2) 15 . ?
N8 Pd1 N5 89.2(3) 15 . ?
N1 Pd1 N5 91.0(3) . . ?
N8 Pd1 N4 89.2(3) 15 2_665 ?
N1 Pd1 N4 90.7(3) . 2_665 ?
N5 Pd1 N4 178.4(3) . 2_665 ?
Cl1' Cl1 Au2' 63.0(15) . . ?
Cl1' Cl1 Au2 58.4(15) . . ?
Au2' Cl1 Au2 4.8(3) . . ?
Cl1 Cl1' Au2' 100.8(18) . . ?
Cl1 Cl1' Au2 108.2(18) . . ?
Au2' Cl1' Au2 7.5(3) . . ?
C105 N1 C101 118.9(7) . . ?
C105 N1 Pd1 122.3(5) . . ?
C101 N1 Pd1 118.8(6) . . ?
C118 N2 C120 113.1(9) . . ?
C118 N2 C109 122.8(10) . . ?
C120 N2 C109 123.9(11) . . ?
C121 N3 C119 122.2(9) . . ?
C121 N3 C120 128.8(11) . . ?
C119 N3 C120 108.9(9) . . ?
C137 N4 C136 119.8(7) . . ?
C137 N4 Pd1 120.9(5) . 3_565 ?
C136 N4 Pd1 118.8(6) . 3_565 ?
C205 N5 C201 119.5(7) . . ?
C205 N5 Pd1 121.1(5) . . ?
C201 N5 Pd1 119.4(5) . . ?
C220 N6 C218 110.9(9) . . ?
C220 N6 C209 121.9(12) . . ?
C218 N6 C209 127.0(10) . . ?
C220 N7 C219 109.8(10) . . ?
C220 N7 C221 120.9(12) . . ?
C219 N7 C221 128.5(11) . . ?
C236 N8 C237 118.2(7) . . ?
C236 N8 Pd1 120.7(5) . 14_455 ?
C237 N8 Pd1 121.0(5) . 14_455 ?
C102 C101 N1 122.9(9) . . ?
C101 C102 C103 118.6(10) . . ?
C104 C103 C102 120.2(10) . . ?
C103 C104 C105 117.4(8) . . ?
C103 C104 C106 121.0(8) . . ?
C105 C104 C106 121.5(8) . . ?
N1 C105 C104 121.7(7) . . ?
C107 C106 C111 118.8(8) . . ?
C107 C106 C104 120.4(8) . . ?
C111 C106 C104 120.7(8) . . ?
C106 C107 C108 121.0(10) . . ?
C109 C108 C107 116.7(10) . . ?
C109 C108 C112 124.8(13) . . ?
C107 C108 C112 118.2(14) . . ?
C109 C108 C12A 124.6(13) . . ?
C107 C108 C12A 114.1(14) . . ?
C108 C109 C110 125.3(9) . . ?
C108 C109 N2 117.9(10) . . ?
C110 C109 N2 116.8(9) . . ?
C111 C110 C109 113.9(9) . . ?
C111 C110 C115 124.9(12) . . ?
C109 C110 C115 119.2(11) . . ?
C111 C110 C15A 118.6(13) . . ?
C109 C110 C15A 125.9(12) . . ?
C106 C111 C110 123.8(9) . . ?
C113 C112 C114 113(2) . . ?
C113 C112 C108 107(2) . . ?
C114 C112 C108 111(2) . . ?
C13A C12A C14A 130(3) . . ?
C13A C12A C108 118(2) . . ?
C14A C12A C108 95(2) . . ?
C110 C115 C116 107(2) . . ?
C110 C115 C117 112.9(18) . . ?
C116 C115 C117 111(2) . . ?
C16A C15A C17A 116(3) . . ?
C16A C15A C110 117(2) . . ?
C17A C15A C110 97(2) . . ?
N2 C118 C119 106.4(12) . . ?
N3 C119 C118 107.4(11) . . ?
N2 C120 N3 104.1(11) . . ?
N2 C120 Au1 128.2(8) . . ?
N3 C120 Au1 127.7(9) . . ?
C122 C121 N3 120.4(9) . . ?
C122 C121 C126 120.9(9) . . ?
N3 C121 C126 118.7(9) . . ?
C121 C122 C123 118.4(9) . . ?
C121 C122 C127 121.0(9) . . ?
C123 C122 C127 120.6(10) . . ?
C124 C123 C122 122.2(9) . . ?
C123 C124 C125 119.2(9) . . ?
C123 C124 C133 121.2(8) . . ?
C125 C124 C133 119.5(9) . . ?
C126 C125 C124 121.2(10) . . ?
C125 C126 C121 117.9(9) . . ?
C125 C126 C130 121.1(11) . . ?
C121 C126 C130 120.9(10) . . ?
C129 C127 C122 118.0(19) . . ?
C28A C127 C122 114(2) . . ?
C28A C127 C29A 101(3) . . ?
C122 C127 C29A 104.9(18) . . ?
C129 C127 C128 101.6(19) . . ?
C122 C127 C128 106.0(14) . . ?
C126 C130 C131 114.4(17) . . ?
C126 C130 C132 109.8(15) . . ?
C131 C130 C132 106.8(14) . . ?
C134 C133 C137 116.9(8) . . ?
C134 C133 C124 122.0(8) . . ?
C137 C133 C124 120.8(7) . . ?
C135 C134 C133 118.3(8) . . ?
C136 C135 C134 121.9(8) . . ?
C135 C136 N4 119.8(8) . . ?
N4 C137 C133 123.2(7) . . ?
N5 C201 C202 119.4(8) . . ?
C203 C202 C201 120.9(10) . . ?
C204 C203 C202 120.4(9) . . ?
C203 C204 C205 119.4(9) . . ?
C203 C204 C206 123.2(9) . . ?
C205 C204 C206 117.3(9) . . ?
N5 C205 C204 120.3(7) . . ?
C207 C206 C211 118.4(9) . . ?
C207 C206 C204 122.8(9) . . ?
C211 C206 C204 118.9(10) . . ?
C206 C207 C208 122.9(10) . . ?
C207 C208 C209 116.1(10) . . ?
C207 C208 C212 122.0(10) . . ?
C209 C208 C212 121.8(9) . . ?
C210 C209 C208 121.8(10) . . ?
C210 C209 N6 121.3(11) . . ?
C208 C209 N6 116.7(11) . . ?
C211 C210 C209 119.4(11) . . ?
C211 C210 C15B 120.9(17) . . ?
C209 C210 C15B 119.5(15) . . ?
C211 C210 C215 123.4(16) . . ?
C209 C210 C215 112.7(14) . . ?
C210 C211 C206 121.4(12) . . ?
C214 C212 C208 115.0(16) . . ?
C13B C212 C208 110.7(17) . . ?
C13B C212 C14B 106(2) . . ?
C208 C212 C14B 100.8(15) . . ?
C214 C212 C213 102.5(19) . . ?
C208 C212 C213 104.4(14) . . ?
C217 C215 C216 104(3) . . ?
C217 C215 C210 121(2) . . ?
C216 C215 C210 93(2) . . ?
C17B C15B C210 122(3) . . ?
C17B C15B C16B 93(3) . . ?
C210 C15B C16B 115(2) . . ?
C219 C218 N6 107.9(14) . . ?
C218 C219 N7 108.0(16) . . ?
N6 C220 N7 103.2(12) . . ?
N6 C220 Au2 129.7(9) . . ?
N7 C220 Au2 126.5(9) . . ?
N6 C220 Au2' 131.2(8) . . ?
N7 C220 Au2' 125.6(9) . . ?
Au2 C220 Au2' 7.4(3) . . ?
C222 C221 C226 125.8(9) . . ?
C222 C221 N7 117.1(10) . . ?
C226 C221 N7 116.9(9) . . ?
C221 C222 C223 117.9(9) . . ?
C221 C222 C227 123.1(9) . . ?
C223 C222 C227 118.9(9) . . ?
C224 C223 C222 119.3(9) . . ?
C225 C224 C223 117.3(9) . . ?
C225 C224 C233 124.0(9) . . ?
C223 C224 C233 118.3(9) . . ?
C226 C225 C224 123.8(10) . . ?
C225 C226 C221 115.7(10) . . ?
C225 C226 C230 120.6(10) . . ?
C221 C226 C230 123.6(10) . . ?
C228 C227 C222 112.0(11) . . ?
C228 C227 C229 114.0(14) . . ?
C222 C227 C229 107.1(11) . . ?
C31B C230 C32B 99.6(18) . . ?
C232 C230 C226 117.9(17) . . ?
C31B C230 C226 117.3(18) . . ?
C32B C230 C226 100.7(18) . . ?
C232 C230 C231 103.7(19) . . ?
C226 C230 C231 110.9(14) . . ?
C237 C233 C234 117.0(8) . . ?
C237 C233 C224 121.9(8) . . ?
C234 C233 C224 121.0(9) . . ?
C235 C234 C233 119.6(10) . . ?
C234 C235 C236 121.5(9) . . ?
C235 C236 N8 120.5(8) . . ?
C233 C237 N8 122.8(8) . . ?
F11 B1 F12 111.5(13) . . ?
F11 B1 F13 109.0(16) . . ?
F12 B1 F13 98.5(12) . . ?
F11 B1 F14 104.3(14) . . ?
F12 B1 F14 88.4(14) . . ?
F13 B1 F14 140.5(13) . . ?
F11 B1 F14' 102.9(14) . . ?
F12 B1 F14' 144.5(13) . . ?
F13 B1 F14' 78.1(14) . . ?
F14 B1 F14' 74.3(12) . . ?
F22 B2 F21 134(2) . . ?
F22 B2 F23 112.2(18) . . ?
F21 B2 F23 110.9(13) . . ?
F22 B2 F24' 75.4(18) . . ?
F21 B2 F24' 84.1(18) . . ?
F23 B2 F24' 99.0(18) . . ?
F22 B2 F24 92.1(17) . . ?
F21 B2 F24 94.4(16) . . ?
F23 B2 F24 99.9(18) . . ?
F24' B2 F24 160.2(17) . . ?
B2 F22 F24' 66.3(17) . . ?
B2 F24' F22 38.3(9) . . ?
C303 N300 C302 112(2) . . ?
C303 N300 C301 110(2) . . ?
C302 N300 C301 105(2) . . ?
O300 C303 N300 113(3) . . ?
C422 O420 C423 101(2) . . ?
C422 O420 C424 156(3) . . ?
C423 O420 C424 57.3(18) . . ?
O420 C422 C421 99(2) . . ?
O420 C423 C424 66(3) . . ?
C423 C424 O420 57.0(19) . . ?
C313 N310 C312 119.4(18) . . ?
C313 N310 C311 120.4(19) . . ?
C312 N310 C311 114.8(18) . . ?
O310 C313 N310 124(2) . . ?
C404 O400 C404 101(4) 3_665 2_655 ?
C404 O400 C404 101(4) 3_665 . ?
C404 O400 C404 101(4) 2_655 . ?
C404 O400 C403 63(4) 3_665 . ?
C404 O400 C403 63(4) 2_655 . ?
C404 O400 C403 63(4) . . ?
C404 O400 C402 117(4) 3_665 . ?
C404 O400 C402 117(4) 2_655 . ?
C404 O400 C402 117(4) . . ?
C403 O400 C402 180.0 . . ?
O400 C403 C404 54(7) . 2_655 ?
C404 C403 C404 89(10) 3_665 2_655 ?
O400 C403 C404 54(7) . . ?
C404 C403 C404 89(10) 3_665 . ?
C404 C403 C404 89(10) 2_655 . ?
C401 C402 C401 117(3) 3_665 2_655 ?
C401 C402 C401 117(3) 3_665 . ?
C401 C402 C401 117(3) 2_655 . ?
C401 C402 O400 100(5) 3_665 . ?
C401 C402 O400 100(5) 2_655 . ?
C401 C402 O400 100(5) . . ?
O400 C404 C403 62(3) . . ?
C333 N330 C332 121(2) . . ?
C333 N330 C331 120(2) . . ?
C332 N330 C331 111(2) . . ?
O330 C333 N330 116(3) . . ?
C343 N340 C341 109(3) . . ?
C343 N340 C342 107(2) . . ?
C341 N340 C342 104(2) . . ?
N340 C341 C321 105(4) . 10_665 ?
O340 C343 N340 113(3) . . ?
C412 O410 C413 154(7) . . ?
O410 C412 C411 96(5) . . ?
C414 C413 O410 129(9) . . ?
C323 N320 C321 119(2) . . ?
C323 N320 C322 111(2) . . ?
C321 N320 C322 108(2) . . ?
N320 C321 C341 109(3) . 10_665 ?
O320 C323 N320 115(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 C120 1.945(15) . ?
Au1 Cl2 2.378(2) . ?
Au2 C220 1.815(16) . ?
Au2 Cl1' 2.433(10) . ?
Au2 Cl1 2.713(11) . ?
Au2' Cl1' 2.120(10) . ?
Au2' C220 2.162(15) . ?
Au2' Cl1 2.337(11) . ?
Pd1 N8 2.006(6) 15 ?
Pd1 N1 2.013(6) . ?
Pd1 N5 2.020(6) . ?
Pd1 N4 2.022(6) 2_665 ?
Cl1 Cl1' 0.662(14) . ?
N1 C105 1.338(10) . ?
N1 C101 1.339(11) . ?
N2 C118 1.320(16) . ?
N2 C120 1.364(16) . ?
N2 C109 1.461(12) . ?
N3 C121 1.373(13) . ?
N3 C119 1.374(19) . ?
N3 C120 1.387(14) . ?
N4 C137 1.291(10) . ?
N4 C136 1.361(10) . ?
N5 C205 1.338(10) . ?
N5 C201 1.357(11) . ?
N6 C220 1.375(15) . ?
N6 C218 1.392(19) . ?
N6 C209 1.425(14) . ?
N7 C220 1.380(15) . ?
N7 C219 1.41(2) . ?
N7 C221 1.472(13) . ?
N8 C236 1.356(10) . ?
N8 C237 1.359(10) . ?
C101 C102 1.322(14) . ?
C102 C103 1.403(16) . ?
C103 C104 1.356(14) . ?
C104 C105 1.397(12) . ?
C104 C106 1.516(12) . ?
C106 C107 1.326(14) . ?
C106 C111 1.372(14) . ?
C107 C108 1.446(14) . ?
C108 C109 1.305(16) . ?
C108 C112 1.62(3) . ?
C108 C12A 1.65(3) . ?
C109 C110 1.407(16) . ?
C110 C111 1.379(13) . ?
C110 C115 1.48(2) . ?
C110 C15A 1.66(3) . ?
C112 C113 1.48(4) . ?
C112 C114 1.59(4) . ?
C12A C13A 1.475(19) . ?
C12A C14A 1.532(19) . ?
C115 C116 1.53(5) . ?
C115 C117 1.65(4) . ?
C15A C16A 1.38(5) . ?
C15A C17A 1.65(4) . ?
C118 C119 1.384(18) . ?
C121 C122 1.368(16) . ?
C121 C126 1.438(15) . ?
C122 C123 1.377(14) . ?
C122 C127 1.533(16) . ?
C123 C124 1.368(14) . ?
C124 C125 1.389(15) . ?
C124 C133 1.498(12) . ?
C125 C126 1.366(15) . ?
C126 C130 1.480(17) . ?
C127 C129 1.37(4) . ?
C127 C28A 1.44(4) . ?
C127 C29A 1.65(5) . ?
C127 C128 1.69(3) . ?
C130 C131 1.49(2) . ?
C130 C132 1.63(3) . ?
C133 C134 1.395(13) . ?
C133 C137 1.407(12) . ?
C134 C135 1.360(14) . ?
C135 C136 1.356(13) . ?
C201 C202 1.370(14) . ?
C202 C203 1.350(15) . ?
C203 C204 1.314(15) . ?
C204 C205 1.408(12) . ?
C204 C206 1.501(13) . ?
C206 C207 1.364(15) . ?
C206 C211 1.395(16) . ?
C207 C208 1.394(14) . ?
C208 C209 1.419(17) . ?
C208 C212 1.542(17) . ?
C209 C210 1.365(18) . ?
C210 C211 1.366(16) . ?
C210 C15B 1.49(3) . ?
C210 C215 1.61(3) . ?
C212 C214 1.37(3) . ?
C212 C13B 1.488(18) . ?
C212 C14B 1.57(3) . ?
C212 C213 1.62(3) . ?
C215 C217 1.486(19) . ?
C215 C216 1.531(19) . ?
C15B C17B 1.28(5) . ?
C15B C16B 1.63(5) . ?
C218 C219 1.295(19) . ?
C221 C222 1.322(14) . ?
C221 C226 1.384(16) . ?
C222 C223 1.420(13) . ?
C222 C227 1.541(15) . ?
C223 C224 1.409(14) . ?
C224 C225 1.397(15) . ?
C224 C233 1.463(13) . ?
C225 C226 1.350(15) . ?
C226 C230 1.522(17) . ?
C227 C228 1.50(2) . ?
C227 C229 1.63(2) . ?
C230 C232 1.36(3) . ?
C230 C31B 1.40(3) . ?
C230 C32B 1.508(18) . ?
C230 C231 1.64(3) . ?
C233 C237 1.354(12) . ?
C233 C234 1.414(13) . ?
C234 C235 1.328(14) . ?
C235 C236 1.351(14) . ?
B1 F11 1.312(15) . ?
B1 F12 1.41(2) . ?
B1 F13 1.41(2) . ?
B1 F14 1.57(3) . ?
B1 F14' 1.57(3) . ?
B2 F22 1.107(18) . ?
B2 F21 1.33(2) . ?
B2 F23 1.37(2) . ?
B2 F24' 1.64(4) . ?
B2 F24 1.76(3) . ?
F22 F24' 1.73(3) . ?
N300 C303 1.362(18) . ?
N300 C302 1.445(18) . ?
N300 C301 1.469(19) . ?
O300 C303 1.25(2) . ?
O420 C422 1.49(2) . ?
O420 C423 1.50(2) . ?
O420 C424 1.63(7) . ?
C421 C422 1.50(2) . ?
C423 C424 1.50(2) . ?
O310 C313 1.229(17) . ?
N310 C313 1.257(16) . ?
N310 C312 1.426(17) . ?
N310 C311 1.444(17) . ?
O400 C404 1.37(16) 3_665 ?
O400 C404 1.37(16) 2_655 ?
O400 C404 1.37(16) . ?
O400 C403 1.49(2) . ?
O400 C402 1.50(2) . ?
C401 C402 1.49(2) . ?
C403 C404 1.51(2) 3_665 ?
C403 C404 1.51(2) 2_655 ?
C403 C404 1.51(2) . ?
N330 C333 1.302(17) . ?
N330 C332 1.435(18) . ?
N330 C331 1.433(18) . ?
O330 C333 1.27(2) . ?
N340 C343 1.36(2) . ?
N340 C341 1.48(2) . ?
N340 C342 1.50(2) . ?
O340 C343 1.26(2) . ?
C341 C321 2.06(8) 10_665 ?
O410 C412 1.49(2) . ?
O410 C413 1.50(2) . ?
C411 C412 1.50(2) . ?
C413 C414 1.50(2) . ?
N320 C323 1.326(18) . ?
N320 C321 1.436(18) . ?
N320 C322 1.441(18) . ?
O320 C323 1.26(2) . ?
