#------------------------------------------------------------------------------
#$Date: 2020-07-06 04:49:20 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253790 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/64/7126406.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_7126406
loop_
_publ_author_name
'Wang, Jiwei'
'Zhan, Licheng'
'Wang, Gendi'
'Wei, Yin'
'Shi, Min'
'Zhang, Jun'
_publ_section_title
;
 Pd-Promoted cross coupling of iodobenzene with vinylgold via an
 unprecedented phenyl transmetalation from Pd to Au.
;
_journal_issue                   46
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6213
_journal_page_last               6216
_journal_paper_doi               10.1039/d0cc02645j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C63 H78 Au N5 Pd, 2(B F4)'
_chemical_formula_sum            'C63 H78 Au B2 F8 N5 Pd'
_chemical_formula_weight         1382.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-20
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-06-26 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.7160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.3922(2)
_cell_length_b                   14.4465(2)
_cell_length_c                   16.7191(2)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      54.883
_cell_measurement_theta_min      2.840
_cell_volume                     3349.50(8)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36285
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        52.980
_diffrn_reflns_theta_max         52.980
_diffrn_reflns_theta_min         2.839
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.657
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.5226
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1513 before and 0.0605 after correction. The Ratio of minimum to maximum transmission is 0.6961. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.343
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         6170
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0390
_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)+(0.0347P)²+12.5930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5599
_reflns_number_total             6170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02645j2.cif
_cod_data_source_block           wmj18009_0m
_cod_depositor_comments
'Adding full bibliography for 7126403--7126408.cif.'
_cod_database_code               7126406
_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.
;
_shelx_estimated_absorpt_t_max   0.913
_shelx_estimated_absorpt_t_min   0.801
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F4-B2 = F5_$1-B2 = F5-B2 = F6-B2
 1.34 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim B1: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
F4 \\sim F5 \\sim F5 \\sim F6 \\sim B2: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(B1) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim
Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: H40A(0.5) H40B(0.5) H40C(0.5)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C22(H22), C33(H33), C36(H36)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14), C20(H20),
 C21(H21), C26(H26), C29(H29), C30(H30), C31(H31)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C40(H40A,H40B,H40C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.32359(2) 0.750000 0.28072(2) 0.02128(9) Uani 1 2 d S T P . .
Pd1 Pd 0.50448(3) 0.750000 0.27279(3) 0.02534(12) Uani 1 2 d S T P . .
N1 N 0.4413(3) 0.750000 0.4793(3) 0.0215(11) Uani 1 2 d S T P . .
N2 N 0.6502(4) 0.750000 0.3088(4) 0.0347(14) Uani 1 2 d S T P . .
N3 N 0.4598(4) 0.750000 0.1317(4) 0.0393(15) Uani 1 2 d S T P . .
N4 N 0.1638(2) 0.6759(3) 0.1089(2) 0.0230(8) Uani 1 1 d . . . . .
C1 C 0.4433(4) 0.750000 0.3976(4) 0.0227(13) Uani 1 2 d S T P . .
C2 C 0.5302(4) 0.750000 0.3959(4) 0.0223(13) Uani 1 2 d S T P . .
C3 C 0.6183(4) 0.750000 0.4721(4) 0.0237(13) Uani 1 2 d S T P . .
C4 C 0.7095(5) 0.750000 0.4701(4) 0.0316(16) Uani 1 2 d S T P . .
C5 C 0.7910(5) 0.750000 0.5494(5) 0.0394(18) Uani 1 2 d S T P . .
H5 H 0.852366 0.750000 0.548630 0.047 Uiso 1 2 calc RS T P . .
C6 C 0.7866(5) 0.750000 0.6312(4) 0.0398(18) Uani 1 2 d S T P . .
H6 H 0.844588 0.750000 0.684692 0.048 Uiso 1 2 calc RS T P . .
C7 C 0.6994(5) 0.750000 0.6349(4) 0.0323(16) Uani 1 2 d S T P . .
H7 H 0.696622 0.750000 0.690594 0.039 Uiso 1 2 calc RS T P . .
C8 C 0.6136(4) 0.750000 0.5548(4) 0.0231(13) Uani 1 2 d S T P . .
C9 C 0.5224(4) 0.750000 0.5550(4) 0.0245(14) Uani 1 2 d S T P . .
H9 H 0.518293 0.750000 0.610053 0.029 Uiso 1 2 calc RS T P . .
C10 C 0.7197(5) 0.750000 0.3878(4) 0.0400(18) Uani 1 2 d S T P . .
H10 H 0.783534 0.750000 0.392546 0.048 Uiso 1 2 calc RS T P . .
C11 C 0.6758(5) 0.750000 0.2343(4) 0.0357(17) Uani 1 2 d S T P . .
C12 C 0.6851(4) 0.6646(5) 0.1998(3) 0.0447(14) Uani 1 1 d . . . . .
C13 C 0.7005(4) 0.6676(5) 0.1232(4) 0.0557(17) Uani 1 1 d . . . . .
H13 H 0.706824 0.611322 0.096831 0.067 Uiso 1 1 calc R . . . .
C14 C 0.7066(7) 0.750000 0.0853(6) 0.060(3) Uani 1 2 d S T P . .
H14 H 0.715158 0.750000 0.032348 0.072 Uiso 1 2 calc RS T P . .
C15 C 0.6814(4) 0.5725(5) 0.2417(4) 0.0532(16) Uani 1 1 d . . . . .
H15 H 0.640950 0.581114 0.274549 0.064 Uiso 1 1 calc R . . . .
C16 C 0.6369(5) 0.4940(5) 0.1755(5) 0.074(2) Uani 1 1 d . . . . .
H16A H 0.624738 0.440914 0.205699 0.111 Uiso 1 1 calc GR . . . .
H16B H 0.681400 0.475691 0.150551 0.111 Uiso 1 1 calc GR . . . .
H16C H 0.575963 0.514893 0.127570 0.111 Uiso 1 1 calc GR . . . .
C17 C 0.7830(5) 0.5449(6) 0.3098(5) 0.083(2) Uani 1 1 d . . . . .
H17A H 0.824031 0.534566 0.279353 0.125 Uiso 1 1 calc GR . . . .
H17B H 0.779402 0.487937 0.340064 0.125 Uiso 1 1 calc GR . . . .
H17C H 0.810388 0.594638 0.353526 0.125 Uiso 1 1 calc GR . . . .
C18 C 0.3484(4) 0.750000 0.4817(4) 0.0229(13) Uani 1 2 d S T P . .
C19 C 0.3061(3) 0.6642(4) 0.4814(3) 0.0331(11) Uani 1 1 d . . . . .
C20 C 0.2151(4) 0.6677(4) 0.4800(4) 0.0476(14) Uani 1 1 d . . . . .
H20 H 0.183091 0.611504 0.480175 0.057 Uiso 1 1 calc R . . . .
C21 C 0.1707(6) 0.750000 0.4785(6) 0.052(2) Uani 1 2 d S T P . .
H21 H 0.107999 0.750001 0.476268 0.062 Uiso 1 2 calc RS T P . .
C22 C 0.3546(4) 0.5730(4) 0.4813(3) 0.0386(12) Uani 1 1 d . . . . .
H22 H 0.417816 0.587555 0.480579 0.046 Uiso 1 1 calc R . . . .
C23 C 0.2965(5) 0.5153(5) 0.3994(4) 0.0680(19) Uani 1 1 d . . . . .
H23A H 0.237003 0.494171 0.401439 0.102 Uiso 1 1 calc GR . . . .
H23B H 0.334617 0.461582 0.397845 0.102 Uiso 1 1 calc GR . . . .
H23C H 0.280377 0.552922 0.346029 0.102 Uiso 1 1 calc GR . . . .
C24 C 0.3758(6) 0.5174(5) 0.5654(4) 0.069(2) Uani 1 1 d . . . . .
H24A H 0.415687 0.554496 0.617618 0.104 Uiso 1 1 calc GR . . . .
H24B H 0.410398 0.460561 0.564960 0.104 Uiso 1 1 calc GR . . . .
H24C H 0.315084 0.501406 0.567704 0.104 Uiso 1 1 calc GR . . . .
C25 C 0.2050(4) 0.750000 0.1608(4) 0.0240(13) Uani 1 2 d S T P . .
C26 C 0.0990(3) 0.7039(3) 0.0247(3) 0.0291(10) Uani 1 1 d . . . . .
H26 H 0.061751 0.664811 -0.023804 0.035 Uiso 1 1 calc R . . . .
C27 C 0.1688(3) 0.5799(3) 0.1372(3) 0.0286(10) Uani 1 1 d . . . . .
C28 C 0.0925(3) 0.5480(4) 0.1544(3) 0.0332(11) Uani 1 1 d . . . . .
C29 C 0.0919(4) 0.4530(4) 0.1723(3) 0.0445(14) Uani 1 1 d . . . . .
H29 H 0.041346 0.428162 0.183923 0.053 Uiso 1 1 calc R . . . .
C30 C 0.1629(4) 0.3962(4) 0.1733(4) 0.0496(15) Uani 1 1 d . . . . .
H30 H 0.159921 0.331875 0.183826 0.060 Uiso 1 1 calc R . . . .
C31 C 0.2388(4) 0.4296(4) 0.1595(3) 0.0444(14) Uani 1 1 d . . . . .
H31 H 0.288294 0.388707 0.162028 0.053 Uiso 1 1 calc R . . . .
C32 C 0.2437(3) 0.5231(3) 0.1418(3) 0.0326(11) Uani 1 1 d . . . . .
C33 C 0.3291(3) 0.5596(4) 0.1289(3) 0.0387(12) Uani 1 1 d . . . . .
H33 H 0.323174 0.628476 0.123110 0.046 Uiso 1 1 calc R . . . .
C34 C 0.3317(4) 0.5210(5) 0.0452(4) 0.0552(16) Uani 1 1 d . . . . .
H34A H 0.332398 0.453252 0.047568 0.083 Uiso 1 1 calc GR . . . .
H34B H 0.389822 0.543142 0.041173 0.083 Uiso 1 1 calc GR . . . .
H34C H 0.274455 0.541919 -0.006921 0.083 Uiso 1 1 calc GR . . . .
C35 C 0.4232(4) 0.5366(4) 0.2112(4) 0.0490(15) Uani 1 1 d . . . . .
H35A H 0.419258 0.560058 0.264572 0.074 Uiso 1 1 calc GR . . . .
H35B H 0.477684 0.565811 0.205517 0.074 Uiso 1 1 calc GR . . . .
H35C H 0.432445 0.469387 0.215948 0.074 Uiso 1 1 calc GR . . . .
C36 C 0.0133(4) 0.6094(4) 0.1542(3) 0.0395(12) Uani 1 1 d . . . . .
H36 H 0.025193 0.673453 0.138463 0.047 Uiso 1 1 calc R . . . .
C37 C -0.0846(4) 0.5781(6) 0.0839(5) 0.078(2) Uani 1 1 d . . . . .
H37A H -0.082061 0.572525 0.026555 0.117 Uiso 1 1 calc GR . . . .
H37B H -0.133730 0.623609 0.079243 0.117 Uiso 1 1 calc GR . . . .
H37C H -0.100873 0.517869 0.100822 0.117 Uiso 1 1 calc GR . . . .
C38 C 0.0129(6) 0.6136(6) 0.2449(4) 0.082(2) Uani 1 1 d . . . . .
H38A H 0.004884 0.551054 0.263351 0.123 Uiso 1 1 calc GR . . . .
H38B H -0.040592 0.652778 0.241526 0.123 Uiso 1 1 calc GR . . . .
H38C H 0.073997 0.639706 0.288133 0.123 Uiso 1 1 calc GR . . . .
C39 C 0.4438(6) 0.750000 0.0594(5) 0.045(2) Uani 1 2 d S T P . .
C40 C 0.4216(8) 0.750000 -0.0348(5) 0.076(3) Uani 1 2 d S T P . .
H40A H 0.468317 0.711014 -0.044439 0.114 Uiso 0.5 1 calc GR . . A -1
H40B H 0.425253 0.813401 -0.053948 0.114 Uiso 0.5 1 calc GR . . A -1
H40C H 0.356485 0.725585 -0.069132 0.114 Uiso 0.5 1 calc GR . . A -1
F1 F 0.5948(5) 0.750000 0.7672(5) 0.109(2) Uani 1 2 d S TU P . .
F2 F 0.5331(6) 0.8196(4) 0.8465(4) 0.150(2) Uani 1 1 d . U . . .
F3 F 0.4485(10) 0.750000 0.7249(9) 0.227(5) Uani 1 2 d S TU P . .
B1 B 0.5250(10) 0.750000 0.7909(8) 0.065(3) Uani 1 2 d S TU P . .
F4 F 1.0242(5) 0.750000 0.8073(5) 0.114(2) Uani 1 2 d DS TU P . .
F5 F 1.1637(6) 0.6798(7) 0.8604(5) 0.227(5) Uani 1 1 d D U . . .
F6 F 1.1213(10) 0.750000 0.7319(7) 0.255(6) Uani 1 2 d DS TU P . .
B2 B 1.1125(12) 0.750000 0.8113(11) 0.175(6) Uani 1 2 d DS TU P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.8270 6.1600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0600 0.0410 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.0660 3.1310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Au1 Pd1 62.94(17) . . ?
C1 Au1 C25 178.4(2) . . ?
C25 Au1 Pd1 115.45(17) . . ?
N2 Pd1 N3 96.3(2) . . ?
C2 Pd1 N2 89.7(2) . . ?
C2 Pd1 N3 174.0(2) . . ?
C1 N1 C18 118.3(5) . . ?
C9 N1 C1 121.6(5) . . ?
C9 N1 C18 120.1(5) . . ?
C10 N2 Pd1 128.0(5) . . ?
C10 N2 C11 117.6(6) . . ?
C11 N2 Pd1 114.4(4) . . ?
C39 N3 Pd1 174.7(6) . . ?
C25 N4 C26 110.6(4) . . ?
C25 N4 C27 127.0(4) . . ?
C26 N4 C27 121.5(4) . . ?
Au1 C1 Pd1 73.96(18) . . ?
N1 C1 Au1 123.7(4) . . ?
N1 C1 Pd1 162.4(4) . . ?
C2 C1 Au1 118.4(4) . . ?
C2 C1 Pd1 44.4(3) . . ?
C2 C1 N1 118.0(5) . . ?
C1 C2 Pd1 106.1(4) . . ?
C1 C2 C3 123.9(6) . . ?
C3 C2 Pd1 130.0(5) . . ?
C2 C3 C4 123.8(6) . . ?
C2 C3 C8 116.6(5) . . ?
C8 C3 C4 119.6(6) . . ?
C3 C4 C10 122.5(6) . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 C10 119.0(6) . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.1(7) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.5(6) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.4 . . ?
C6 C7 C8 119.2(6) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C3 120.1(6) . . ?
C9 C8 C3 118.5(5) . . ?
C9 C8 C7 121.4(6) . . ?
N1 C9 C8 121.4(5) . . ?
N1 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
N2 C10 C4 126.0(6) . . ?
N2 C10 H10 117.0 . . ?
C4 C10 H10 117.0 . . ?
C12 C11 N2 117.8(3) 4_575 . ?
C12 C11 N2 117.8(3) . . ?
C12 C11 C12 124.4(6) . 4_575 ?
C11 C12 C13 116.0(6) . . ?
C11 C12 C15 123.6(4) . . ?
C13 C12 C15 120.4(6) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.5(6) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 C13 120.6(7) . 4_575 ?
C13 C14 H14 119.7 4_575 . ?
C13 C14 H14 119.7 . . ?
C12 C15 H15 107.6 . . ?
C12 C15 C16 114.3(5) . . ?
C12 C15 C17 109.9(5) . . ?
C16 C15 H15 107.6 . . ?
C16 C15 C17 109.7(6) . . ?
C17 C15 H15 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1 117.6(3) 4_575 . ?
C19 C18 N1 117.6(3) . . ?
C19 C18 C19 124.8(6) . 4_575 ?
C18 C19 C22 122.8(4) . . ?
C20 C19 C18 115.5(5) . . ?
C20 C19 C22 121.7(5) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.6(6) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C20 121.0(7) . 4_575 ?
C20 C21 H21 119.5 4_575 . ?
C20 C21 H21 119.5 . . ?
C19 C22 H22 107.5 . . ?
C19 C22 C23 112.4(5) . . ?
C19 C22 C24 111.4(5) . . ?
C23 C22 H22 107.5 . . ?
C23 C22 C24 110.4(5) . . ?
C24 C22 H22 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C25 Au1 127.0(3) 4_575 . ?
N4 C25 Au1 127.0(3) . . ?
N4 C25 N4 104.9(5) 4_575 . ?
N4 C26 H26 126.5 . . ?
C26 C26 N4 107.0(2) 4_575 . ?
C26 C26 H26 126.5 4_575 . ?
C28 C27 N4 116.7(4) . . ?
C32 C27 N4 120.3(4) . . ?
C32 C27 C28 122.9(5) . . ?
C27 C28 C29 116.7(5) . . ?
C27 C28 C36 123.6(5) . . ?
C29 C28 C36 119.7(5) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.5(5) . . ?
C31 C30 H30 119.2 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(5) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 117.7(5) . . ?
C27 C32 C33 122.5(5) . . ?
C31 C32 C33 119.9(5) . . ?
C32 C33 H33 108.2 . . ?
C32 C33 C34 111.9(4) . . ?
C32 C33 C35 109.6(4) . . ?
C34 C33 H33 108.2 . . ?
C34 C33 C35 110.7(4) . . ?
C35 C33 H33 108.2 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 H36 107.8 . . ?
C28 C36 C37 110.8(5) . . ?
C28 C36 C38 112.0(5) . . ?
C37 C36 H36 107.8 . . ?
C38 C36 H36 107.8 . . ?
C38 C36 C37 110.5(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C39 C40 179.3(9) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F1 B1 F2 111.9(8) . 4_575 ?
F1 B1 F2 111.9(8) . . ?
F2 B1 F2 97.4(9) . 4_575 ?
F3 B1 F1 109.2(12) . . ?
F3 B1 F2 113.1(9) . 4_575 ?
F3 B1 F2 113.1(9) . . ?
F4 B2 F6 118.1(15) . . ?
F5 B2 F4 110.4(9) 4_575 . ?
F5 B2 F4 110.4(9) . . ?
F5 B2 F5 99.7(16) 4_575 . ?
F5 B2 F6 108.3(9) 4_575 . ?
F5 B2 F6 108.3(9) . . ?
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 Pd1 2.8443(5) . ?
Au1 C1 2.022(6) . ?
Au1 C25 2.043(6) . ?
Pd1 N2 2.055(5) . ?
Pd1 N3 2.152(6) . ?
Pd1 C2 1.920(6) . ?
N1 C1 1.379(7) . ?
N1 C9 1.338(8) . ?
N1 C18 1.448(8) . ?
N2 C10 1.289(9) . ?
N2 C11 1.461(8) . ?
N3 C39 1.123(9) . ?
N4 C25 1.351(5) . ?
N4 C26 1.386(5) . ?
N4 C27 1.456(6) . ?
C1 C2 1.350(8) . ?
C2 C3 1.401(8) . ?
C3 C4 1.418(9) . ?
C3 C8 1.417(8) . ?
C4 C5 1.375(9) . ?
C4 C10 1.452(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.370(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.416(9) . ?
C8 C9 1.404(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.396(7) 4_575 ?
C11 C12 1.396(7) . ?
C12 C13 1.402(7) . ?
C12 C15 1.516(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.370(8) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.524(9) . ?
C15 C17 1.535(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.399(6) 4_575 ?
C18 C19 1.399(6) . ?
C19 C20 1.392(7) . ?
C19 C22 1.514(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.366(7) . ?
C21 H21 0.9500 . ?
C22 H22 1.0000 . ?
C22 C23 1.519(8) . ?
C22 C24 1.528(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 C26 1.331(10) 4_575 ?
C26 H26 0.9500 . ?
C27 C28 1.402(7) . ?
C27 C32 1.391(7) . ?
C28 C29 1.406(7) . ?
C28 C36 1.507(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.362(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.374(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(7) . ?
C32 C33 1.515(7) . ?
C33 H33 1.0000 . ?
C33 C34 1.523(7) . ?
C33 C35 1.540(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 1.0000 . ?
C36 C37 1.522(8) . ?
C36 C38 1.520(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.460(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
F1 B1 1.297(13) . ?
F2 B1 1.338(9) . ?
F3 B1 1.214(16) . ?
F4 B2 1.332(15) . ?
F5 B2 1.328(10) . ?
F6 B2 1.393(14) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.638 0.500 386.9 121.8 ?
2 0.165 0.250 0.044 17.4 0.0 ?
3 0.835 0.750 0.956 17.4 0.0 ?
