#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:30:55 +0300 (Fri, 05 May 2023) $
#$Revision: 283111 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/15/7131548.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_7131548
loop_
_publ_author_name
'Eltester, M. Alexander'
'Gildenast, Hans'
'Rabatinová, Kristína'
'Pütz, Christopher'
'Cremer, Christopher'
'Lanzerath, Patrick'
'Schroers, Julian P.'
'Tauchert, Michael E.'
_publ_section_title
;
 Au → M bonds promote catalytic alkyne hydrofunctionalisation.
;
_journal_issue                   36
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5459
_journal_page_last               5462
_journal_paper_doi               10.1039/d3cc01008b
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C42 H36 Au Br N4 P2 Zn, 2(F6 Sb), C4 H8 O'
_chemical_formula_sum            'C46 H44 Au Br F12 N4 O P2 Sb2 Zn'
_chemical_formula_weight         1544.54
_chemical_name_common            17
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-27 deposited with the CCDC.	2023-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   34.469(7)
_cell_length_b                   13.371(3)
_cell_length_c                   11.347(2)
_cell_measurement_reflns_used    4016
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      20.50
_cell_measurement_theta_min      2.35
_cell_volume                     5229.7(18)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_radiation_source         microsource
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            53385
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         1.889
_exptl_absorpt_coefficient_mu    5.179
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_description       block
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.587
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6782
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0159P)²+55.8894P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1301
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5025
_reflns_number_total             6782
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc01008b3.cif
_cod_data_source_block           h22_a07
_cod_depositor_comments
'Adding full bibliography for 7131547--7131553.cif.'
_cod_database_code               7131548
_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   0.713
_shelx_estimated_absorpt_t_max   0.713
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'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 0.14562(2) 0.250000 0.20329(4) 0.03693(12) Uani 1 2 d S T P B .
Sb1 Sb 0.34362(3) 0.250000 0.11084(8) 0.0521(2) Uani 1 2 d S T P . .
Sb2 Sb -0.01203(3) 0.750000 0.69886(9) 0.0546(3) Uani 1 2 d DS T P . .
Br1 Br 0.16704(6) 0.250000 -0.01898(12) 0.0762(5) Uani 1 2 d S T P . .
Zn1 Zn 0.14115(4) 0.250000 0.43201(11) 0.0439(4) Uani 1 2 d S T P . .
P1 P 0.14319(7) 0.07935(17) 0.23338(19) 0.0403(5) Uani 1 1 d . . . . .
F1 F 0.3926(3) 0.250000 0.1715(12) 0.111(4) Uani 1 2 d S T P . .
F2 F 0.3620(4) 0.250000 -0.0412(9) 0.100(4) Uani 1 2 d S T P . .
F3 F 0.2936(3) 0.250000 0.0561(10) 0.085(3) Uani 1 2 d S T P . .
F4 F 0.3222(3) 0.250000 0.2633(8) 0.088(3) Uani 1 2 d S T P . .
F5 F 0.34288(18) 0.1101(5) 0.1097(6) 0.0739(18) Uani 1 1 d . . . . .
F6A F 0.0241(4) 0.7858(12) 0.8115(12) 0.094(3) Uiso 0.364(10) 1 d D U P A -1
F7A F 0.0255(4) 0.7372(17) 0.5848(12) 0.094(3) Uiso 0.364(10) 1 d D U P A -1
F8A F -0.0501(4) 0.7245(13) 0.5874(12) 0.094(3) Uiso 0.364(10) 1 d D U P A -1
F9A F -0.0514(4) 0.7726(13) 0.8085(13) 0.094(3) Uiso 0.364(10) 1 d D U P A -1
F10A F -0.0161(6) 0.8859(7) 0.6594(15) 0.094(3) Uiso 0.364(10) 1 d D U P A -1
F11A F -0.0087(6) 0.6191(7) 0.7397(15) 0.094(3) Uiso 0.364(10) 1 d D U P A -1
F6B F 0.0330(6) 0.701(3) 0.766(3) 0.094(3) Uiso 0.136(10) 1 d D U P A -2
F7B F 0.0095(11) 0.732(3) 0.5512(16) 0.094(3) Uiso 0.136(10) 1 d D U P A -2
F8B F -0.0573(6) 0.794(3) 0.631(3) 0.094(3) Uiso 0.136(10) 1 d D U P A -2
F9B F -0.0330(11) 0.769(3) 0.8473(16) 0.094(3) Uiso 0.136(10) 1 d D U P A -2
F10B F 0.0078(10) 0.8775(12) 0.703(4) 0.094(3) Uiso 0.136(10) 1 d D U P A -2
F11B F -0.0313(10) 0.6209(12) 0.697(4) 0.094(3) Uiso 0.136(10) 1 d D U P A -2
N1A N 0.1226(4) 0.1127(11) 0.4604(14) 0.038(5) Uani 0.5 1 d G . P B -1
C1A C 0.1141(4) 0.0477(15) 0.3684(11) 0.029(4) Uiso 0.5 1 d G . P B -1
C2A C 0.0891(5) -0.0325(13) 0.3870(12) 0.051(6) Uani 0.5 1 d G . P B -1
H2A H 0.083348 -0.076413 0.324746 0.062 Uiso 0.5 1 calc R U P B -1
C3A C 0.0728(5) -0.0476(13) 0.4975(14) 0.056(8) Uani 0.5 1 d G . P B -1
H3A H 0.055895 -0.101849 0.509980 0.068 Uiso 0.5 1 calc R U P B -1
C4A C 0.0813(5) 0.0174(14) 0.5895(11) 0.058(8) Uani 0.5 1 d G . P B -1
H4A H 0.070236 0.007118 0.664184 0.070 Uiso 0.5 1 calc R U P B -1
C5A C 0.1062(4) 0.0976(10) 0.5709(12) 0.052(7) Uani 0.5 1 d DG . P B -1
N2 N 0.1267(3) 0.2706(10) 0.6184(11) 0.040(5) Uani 0.5 1 d D . P B -1
C6A C 0.1181(6) 0.1701(10) 0.6646(13) 0.059(6) Uani 0.5 1 d D . P B -1
H6A1 H 0.097252 0.175187 0.723017 0.071 Uiso 0.5 1 calc R U P B -1
H6A2 H 0.141187 0.144265 0.704898 0.071 Uiso 0.5 1 calc R U P B -1
C6B C 0.0914(4) 0.3332(11) 0.6296(13) 0.047(4) Uani 0.5 1 d D . P B -1
H6B1 H 0.090640 0.363152 0.708357 0.057 Uiso 0.5 1 calc R U P B -1
H6B2 H 0.068362 0.291088 0.620366 0.057 Uiso 0.5 1 calc R U P B -1
C7 C 0.1604(3) 0.3204(15) 0.6733(13) 0.065(6) Uani 0.5 1 d D . P B -1
H7A H 0.160212 0.308906 0.758646 0.078 Uiso 0.5 1 calc R U P B -1
H7B H 0.159163 0.392616 0.659238 0.078 Uiso 0.5 1 calc R U P B -1
N3 N 0.1959(2) 0.2647(11) 0.4989(7) 0.042(3) Uiso 0.5 1 d G . P B -1
C8 C 0.1965(2) 0.2781(10) 0.6204(7) 0.053(5) Uiso 0.5 1 d DG . P B -1
C9 C 0.2310(3) 0.2659(13) 0.6825(6) 0.057(5) Uiso 0.5 1 d G . P B -1
H9 H 0.231368 0.274966 0.764592 0.069 Uiso 0.5 1 calc R U P B -1
C10 C 0.2648(2) 0.2403(14) 0.6231(8) 0.066(5) Uiso 0.5 1 d G . P B -1
H10 H 0.288091 0.232000 0.665040 0.079 Uiso 0.5 1 calc R U P B -1
C11 C 0.2642(2) 0.2268(12) 0.5016(8) 0.059(5) Uiso 0.5 1 d G . P B -1
H11 H 0.287080 0.209492 0.461444 0.071 Uiso 0.5 1 calc R U P B -1
C12 C 0.2298(3) 0.2390(12) 0.4395(6) 0.050(4) Uiso 0.5 1 d G . P B -1
H12 H 0.229347 0.229951 0.357397 0.060 Uiso 0.5 1 calc R U P B -1
N1B N 0.1123(5) 0.3912(12) 0.4386(14) 0.039(5) Uani 0.5 1 d G . P B -1
C1B C 0.1146(6) 0.4598(16) 0.3469(13) 0.056(7) Uiso 0.5 1 d G . P B -1
C2B C 0.0955(5) 0.5512(14) 0.3556(14) 0.050(7) Uani 0.5 1 d G . P B -1
H2B H 0.097099 0.597626 0.293579 0.060 Uiso 0.5 1 calc R U P B -1
C3B C 0.0742(5) 0.5739(11) 0.4560(16) 0.055(7) Uani 0.5 1 d G . P B -1
H3B H 0.061323 0.635675 0.461934 0.066 Uiso 0.5 1 calc R U P B -1
C4B C 0.0719(4) 0.5052(13) 0.5478(12) 0.045(7) Uani 0.5 1 d G . P B -1
H4B H 0.057446 0.520593 0.615673 0.055 Uiso 0.5 1 calc R U P B -1
C5B C 0.0909(4) 0.4139(11) 0.5390(11) 0.043(5) Uani 0.5 1 d DG . P B -1
C13A C 0.1211(5) 0.0049(13) 0.1207(14) 0.0674(18) Uiso 0.5 1 d G U P B 1
C14A C 0.0847(5) 0.0325(12) 0.0793(15) 0.0674(18) Uiso 0.5 1 d G U P B 1
H14A H 0.071411 0.086297 0.114193 0.081 Uiso 0.5 1 calc R U P B 1
C15A C 0.0679(4) -0.0196(12) -0.0136(15) 0.0674(18) Uiso 0.5 1 d G U P B 1
H15A H 0.043223 -0.000948 -0.041572 0.081 Uiso 0.5 1 calc R U P B 1
C16A C 0.0875(4) -0.0992(11) -0.0651(12) 0.0674(18) Uiso 0.5 1 d G U P B 1
H16A H 0.076080 -0.134414 -0.127987 0.081 Uiso 0.5 1 calc R U P B 1
C17A C 0.1239(4) -0.1268(10) -0.0238(13) 0.0674(18) Uiso 0.5 1 d G U P B 1
H17A H 0.137126 -0.180637 -0.058638 0.081 Uiso 0.5 1 calc R U P B 1
C18A C 0.1407(4) -0.0747(13) 0.0691(14) 0.0674(18) Uiso 0.5 1 d G U P B 1
H18A H 0.165315 -0.093394 0.097128 0.081 Uiso 0.5 1 calc R U P B 1
C13B C 0.1262(8) 0.010(2) 0.106(2) 0.0674(18) Uiso 0.5 1 d . U P B 2
C14B C 0.0936(7) 0.028(2) 0.054(2) 0.0674(18) Uiso 0.5 1 d . U P B 2
H14B H 0.077942 0.079247 0.085305 0.081 Uiso 0.5 1 calc R U P B 2
C15B C 0.0798(7) -0.0212(18) -0.046(2) 0.0674(18) Uiso 0.5 1 d . U P B 2
H15B H 0.054413 -0.011046 -0.073623 0.081 Uiso 0.5 1 calc R U P B 2
C17B C 0.1376(7) -0.0901(18) -0.068(2) 0.0674(18) Uiso 0.5 1 d . U P B 2
H17B H 0.154699 -0.128006 -0.114206 0.081 Uiso 0.5 1 calc R U P B 2
C18B C 0.1515(7) -0.0445(18) 0.035(2) 0.0674(18) Uiso 0.5 1 d . U P B 2
H18B H 0.177803 -0.050625 0.055802 0.081 Uiso 0.5 1 calc R U P B 2
C16B C 0.1033(7) -0.0816(18) -0.098(2) 0.0674(18) Uiso 0.5 1 d . U P B 2
H16B H 0.094155 -0.120390 -0.161369 0.081 Uiso 0.5 1 calc R U P B 2
C19 C 0.1914(2) 0.0328(7) 0.2676(7) 0.0413(19) Uani 1 1 d . . . . .
C20 C 0.2226(3) 0.0703(8) 0.2062(9) 0.063(3) Uani 1 1 d . . . . .
H20 H 0.218814 0.115596 0.143908 0.075 Uiso 1 1 calc R U . . .
C21 C 0.2597(3) 0.0406(9) 0.2372(12) 0.083(4) Uani 1 1 d . . . . .
H21 H 0.281074 0.066098 0.195271 0.100 Uiso 1 1 calc R U . . .
C22 C 0.2659(3) -0.0241(9) 0.3261(12) 0.075(3) Uani 1 1 d . . . . .
H22 H 0.291290 -0.042734 0.346377 0.090 Uiso 1 1 calc R U . . .
C23 C 0.2351(3) -0.0628(10) 0.3868(10) 0.078(4) Uani 1 1 d . . . . .
H23 H 0.239291 -0.109653 0.447213 0.094 Uiso 1 1 calc R U . . .
C24 C 0.1982(3) -0.0329(8) 0.3592(9) 0.058(3) Uani 1 1 d . . . . .
H24 H 0.177240 -0.057554 0.403280 0.070 Uiso 1 1 calc R U . . .
O1 O 0.0327(5) 0.1759(14) 0.7924(17) 0.105(6) Uiso 0.5 1 d D . P C -1
C25 C -0.0034(6) 0.1615(19) 0.734(2) 0.103(9) Uiso 0.5 1 d D . P C -1
H25A H -0.013667 0.094763 0.751484 0.123 Uiso 0.5 1 calc R U P C -1
H25B H 0.000089 0.167085 0.648414 0.123 Uiso 0.5 1 calc R U P C -1
C26 C -0.0308(6) 0.240(3) 0.776(3) 0.165(13) Uiso 0.5 1 d D . P C -1
H26A H -0.053160 0.208878 0.815600 0.198 Uiso 0.5 1 calc R U P C -1
H26B H -0.040228 0.280186 0.710196 0.198 Uiso 0.5 1 calc R U P C -1
C27 C -0.0082(9) 0.3022(19) 0.861(3) 0.151(15) Uiso 0.5 1 d D . P C -1
H27A H -0.023696 0.318232 0.930572 0.181 Uiso 0.5 1 calc R U P C -1
H27B H 0.000306 0.364610 0.823476 0.181 Uiso 0.5 1 calc R U P C -1
C28 C 0.0257(7) 0.238(3) 0.8921(19) 0.138(11) Uiso 0.5 1 d D . P C -1
H28A H 0.048490 0.279206 0.909246 0.165 Uiso 0.5 1 calc R U P C -1
H28B H 0.019799 0.197097 0.961574 0.165 Uiso 0.5 1 calc R U P C -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'
O O 0.0106 0.0060 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
P1 Au1 P1 162.49(11) . 8_565 ?
P1 Au1 Zn1 81.39(5) . . ?
P1 Au1 Zn1 81.39(5) 8_565 . ?
P1 Au1 Br1 98.75(5) . . ?
P1 Au1 Br1 98.75(6) 8_565 . ?
Zn1 Au1 Br1 167.07(6) . . ?
F1 Sb1 F3 177.6(6) . . ?
F1 Sb1 F2 92.0(6) . . ?
F3 Sb1 F2 90.4(5) . . ?
F1 Sb1 F5 90.9(2) . 8_565 ?
F3 Sb1 F5 89.1(2) . 8_565 ?
F2 Sb1 F5 89.9(2) . 8_565 ?
F1 Sb1 F5 90.9(2) . . ?
F3 Sb1 F5 89.1(2) . . ?
F2 Sb1 F5 89.9(2) . . ?
F5 Sb1 F5 178.3(4) 8_565 . ?
F1 Sb1 F4 90.9(5) . . ?
F3 Sb1 F4 86.7(5) . . ?
F2 Sb1 F4 177.1(5) . . ?
F5 Sb1 F4 90.05(19) 8_565 . ?
F5 Sb1 F4 90.05(19) . . ?
F11A Sb2 F7A 92.6(7) . . ?
F8B Sb2 F10B 91.7(8) . . ?
F11A Sb2 F6A 91.8(6) . . ?
F7A Sb2 F6A 92.1(5) . . ?
F8B Sb2 F6B 178.0(9) . . ?
F10B Sb2 F6B 90.3(8) . . ?
F8B Sb2 F7B 90.3(8) . . ?
F10B Sb2 F7B 89.9(8) . . ?
F6B Sb2 F7B 89.3(8) . . ?
F8B Sb2 F11B 89.5(8) . . ?
F10B Sb2 F11B 178.7(10) . . ?
F6B Sb2 F11B 88.6(8) . . ?
F7B Sb2 F11B 90.7(8) . . ?
F8B Sb2 F9B 90.3(8) . . ?
F10B Sb2 F9B 89.6(8) . . ?
F6B Sb2 F9B 90.1(8) . . ?
F7B Sb2 F9B 179.2(9) . . ?
F11B Sb2 F9B 89.8(8) . . ?
F11A Sb2 F8A 92.3(6) . . ?
F7A Sb2 F8A 90.0(5) . . ?
F6A Sb2 F8A 175.3(6) . . ?
F11A Sb2 F9A 91.8(6) . . ?
F7A Sb2 F9A 175.3(7) . . ?
F6A Sb2 F9A 89.2(5) . . ?
F8A Sb2 F9A 88.3(5) . . ?
F11A Sb2 F10A 178.8(7) . . ?
F7A Sb2 F10A 88.6(6) . . ?
F6A Sb2 F10A 87.9(6) . . ?
F8A Sb2 F10A 87.9(6) . . ?
F9A Sb2 F10A 87.0(6) . . ?
N1A Zn1 N3 109.1(6) . . ?
N1A Zn1 N1B 131.8(4) . . ?
N3 Zn1 N1B 109.4(6) . . ?
N1A Zn1 N2 83.4(6) . . ?
N3 Zn1 N2 80.8(4) . . ?
N1B Zn1 N2 75.5(5) . . ?
N1A Zn1 Au1 100.5(5) . . ?
N3 Zn1 Au1 108.4(2) . . ?
N1B Zn1 Au1 93.6(4) . . ?
N2 Zn1 Au1 167.8(3) . . ?
C13A P1 C19 110.6(6) . . ?
C13B P1 C19 106.8(9) . . ?
C13A P1 C1A 103.3(8) . . ?
C19 P1 C1A 103.7(6) . . ?
C13A P1 Au1 117.4(6) . . ?
C13B P1 Au1 113.5(9) . . ?
C19 P1 Au1 109.7(3) . . ?
C1A P1 Au1 111.2(6) . . ?
C1A N1A C5A 120.0 . . ?
C1A N1A Zn1 121.9(9) . . ?
C5A N1A Zn1 114.5(9) . . ?
C2A C1A N1A 120.0 . . ?
C2A C1A P1 128.8(9) . . ?
N1A C1A P1 111.0(9) . . ?
C1A C2A C3A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A N1A 120.0 . . ?
C4A C5A C6A 124.2(12) . . ?
N1A C5A C6A 115.8(12) . . ?
C6A N2 C7 114.8(14) . . ?
C6A N2 C6B 108.7(11) . . ?
C7 N2 C6B 110.7(11) . . ?
C6A N2 Zn1 106.0(9) . . ?
C7 N2 Zn1 106.6(9) . . ?
C6B N2 Zn1 109.9(9) . . ?
N2 C6A C5A 113.2(12) . . ?
N2 C6A H6A1 108.9 . . ?
C5A C6A H6A1 108.9 . . ?
N2 C6A H6A2 108.9 . . ?
C5A C6A H6A2 108.9 . . ?
H6A1 C6A H6A2 107.8 . . ?
N2 C6B C5B 111.1(12) . . ?
N2 C6B H6B1 109.4 . . ?
C5B C6B H6B1 109.4 . . ?
N2 C6B H6B2 109.4 . . ?
C5B C6B H6B2 109.4 . . ?
H6B1 C6B H6B2 108.0 . . ?
N2 C7 C8 108.4(11) . . ?
N2 C7 H7A 110.0 . . ?
C8 C7 H7A 110.0 . . ?
N2 C7 H7B 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
C8 N3 C12 120.0 . . ?
C8 N3 Zn1 113.2(5) . . ?
C12 N3 Zn1 124.8(5) . . ?
N3 C8 C9 120.0 . . ?
N3 C8 C7 115.8(8) . . ?
C9 C8 C7 123.6(8) . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 N3 120.0 . . ?
C11 C12 H12 120.0 . . ?
N3 C12 H12 120.0 . . ?
C1B N1B C5B 120.0 . . ?
C1B N1B Zn1 122.1(9) . . ?
C5B N1B Zn1 117.9(9) . . ?
N1B C1B C2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C5B C4B C3B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B N1B 120.0 . . ?
C4B C5B C6B 126.4(12) . . ?
N1B C5B C6B 113.6(12) . . ?
C14A C13A C18A 120.0 . . ?
C14A C13A P1 118.5(10) . . ?
C18A C13A P1 121.3(10) . . ?
C13A C14A C15A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C16A C15A C14A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A C13A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C13A C18A H18A 120.0 . . ?
C14B C13B C18B 112(2) . . ?
C14B C13B P1 123(2) . . ?
C18B C13B P1 122(2) . . ?
C13B C14B C15B 125(2) . . ?
C13B C14B H14B 117.3 . . ?
C15B C14B H14B 117.3 . . ?
C16B C15B C14B 117(2) . . ?
C16B C15B H15B 121.4 . . ?
C14B C15B H15B 121.4 . . ?
C16B C17B C18B 121(2) . . ?
C16B C17B H17B 119.3 . . ?
C18B C17B H17B 119.3 . . ?
C13B C18B C17B 120(2) . . ?
C13B C18B H18B 120.1 . . ?
C17B C18B H18B 120.1 . . ?
C17B C16B C15B 122(3) . . ?
C17B C16B H16B 119.0 . . ?
C15B C16B H16B 119.0 . . ?
C20 C19 C24 118.5(9) . . ?
C20 C19 P1 118.8(7) . . ?
C24 C19 P1 122.4(7) . . ?
C19 C20 C21 119.3(10) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 121.3(10) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C21 C22 C23 120.0(11) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 119.6(11) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C19 121.1(10) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C25 O1 C28 107.5(10) . . ?
O1 C25 C26 108.1(9) . . ?
O1 C25 H25A 110.1 . . ?
C26 C25 H25A 110.1 . . ?
O1 C25 H25B 110.1 . . ?
C26 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C25 C26 C27 105.6(9) . . ?
C25 C26 H26A 110.6 . . ?
C27 C26 H26A 110.6 . . ?
C25 C26 H26B 110.6 . . ?
C27 C26 H26B 110.6 . . ?
H26A C26 H26B 108.8 . . ?
C26 C27 C28 103.8(10) . . ?
C26 C27 H27A 111.0 . . ?
C28 C27 H27A 111.0 . . ?
C26 C27 H27B 111.0 . . ?
C28 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
O1 C28 C27 106.1(11) . . ?
O1 C28 H28A 110.5 . . ?
C27 C28 H28A 110.5 . . ?
O1 C28 H28B 110.5 . . ?
C27 C28 H28B 110.5 . . ?
H28A C28 H28B 108.7 . . ?
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 P1 2.309(2) . ?
Au1 P1 2.309(2) 8_565 ?
Au1 Zn1 2.5998(14) . ?
Au1 Br1 2.6280(15) . ?
Sb1 F1 1.822(10) . ?
Sb1 F3 1.833(9) . ?
Sb1 F2 1.839(9) . ?
Sb1 F5 1.871(6) 8_565 ?
Sb1 F5 1.871(6) . ?
Sb1 F4 1.882(9) . ?
Sb2 F11A 1.814(8) . ?
Sb2 F7A 1.837(8) . ?
Sb2 F8B 1.838(9) . ?
Sb2 F10B 1.838(9) . ?
Sb2 F6A 1.848(8) . ?
Sb2 F6B 1.848(9) . ?
Sb2 F7B 1.850(9) . ?
Sb2 F11B 1.850(9) . ?
Sb2 F9B 1.850(9) . ?
Sb2 F8A 1.853(8) . ?
Sb2 F9A 1.864(8) . ?
Sb2 F10A 1.877(8) . ?
Zn1 N1A 1.970(14) . ?
Zn1 N3 2.044(7) . ?
Zn1 N1B 2.136(14) . ?
Zn1 N2 2.190(12) . ?
P1 C13A 1.791(12) . ?
P1 C13B 1.81(3) . ?
P1 C19 1.816(9) . ?
P1 C1A 1.880(12) . ?
N1A C1A 1.3900 . ?
N1A C5A 1.3900 . ?
C1A C2A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9400 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9400 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9400 . ?
C5A C6A 1.496(9) . ?
N2 C6A 1.472(9) . ?
N2 C7 1.476(9) . ?
N2 C6B 1.481(9) . ?
C6A H6A1 0.9800 . ?
C6A H6A2 0.9800 . ?
C6B C5B 1.490(9) . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C7 C8 1.495(9) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
N3 C8 1.3900 . ?
N3 C12 1.3900 . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9 0.9400 . ?
C10 C11 1.3900 . ?
C10 H10 0.9400 . ?
C11 C12 1.3900 . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
N1B C1B 1.3900 . ?
N1B C5B 1.3900 . ?
C1B C2B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9400 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9400 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9400 . ?
C13A C14A 1.3900 . ?
C13A C18A 1.3900 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9400 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9400 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9400 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9400 . ?
C18A H18A 0.9400 . ?
C13B C14B 1.30(3) . ?
C13B C18B 1.39(3) . ?
C14B C15B 1.39(3) . ?
C14B H14B 0.9400 . ?
C15B C16B 1.29(3) . ?
C15B H15B 0.9400 . ?
C17B C16B 1.24(3) . ?
C17B C18B 1.40(3) . ?
C17B H17B 0.9400 . ?
C18B H18B 0.9400 . ?
C16B H16B 0.9400 . ?
C19 C20 1.378(12) . ?
C19 C24 1.381(12) . ?
C20 C21 1.385(15) . ?
C20 H20 0.9400 . ?
C21 C22 1.346(16) . ?
C21 H21 0.9400 . ?
C22 C23 1.364(15) . ?
C22 H22 0.9400 . ?
C23 C24 1.369(13) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
O1 C25 1.423(9) . ?
O1 C28 1.424(9) . ?
C25 C26 1.488(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.492(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.494(10) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5A N1A C1A C2A 0.0 . . . . ?
Zn1 N1A C1A C2A -157.6(12) . . . . ?
C5A N1A C1A P1 -175.3(12) . . . . ?
Zn1 N1A C1A P1 27.1(8) . . . . ?
C13A P1 C1A C2A 16.3(13) . . . . ?
C19 P1 C1A C2A -99.1(11) . . . . ?
Au1 P1 C1A C2A 143.0(10) . . . . ?
C13A P1 C1A N1A -169.0(8) . . . . ?
C19 P1 C1A N1A 75.6(7) . . . . ?
Au1 P1 C1A N1A -42.2(7) . . . . ?
N1A C1A C2A C3A 0.0 . . . . ?
P1 C1A C2A C3A 174.4(14) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A N1A 0.0 . . . . ?
C3A C4A C5A C6A -178.3(8) . . . . ?
C1A N1A C5A C4A 0.0 . . . . ?
Zn1 N1A C5A C4A 159.1(10) . . . . ?
C1A N1A C5A C6A 178.5(7) . . . . ?
Zn1 N1A C5A C6A -22.4(11) . . . . ?
C7 N2 C6A C5A -140.3(12) . . . . ?
C6B N2 C6A C5A 95.1(14) . . . . ?
Zn1 N2 C6A C5A -23.0(14) . . . . ?
C4A C5A C6A N2 -150.3(13) . . . . ?
N1A C5A C6A N2 31.3(15) . . . . ?
C6A N2 C6B C5B -153.2(11) . . . . ?
C7 N2 C6B C5B 79.9(16) . . . . ?
Zn1 N2 C6B C5B -37.6(13) . . . . ?
C6A N2 C7 C8 78.9(16) . . . . ?
C6B N2 C7 C8 -157.6(12) . . . . ?
Zn1 N2 C7 C8 -38.1(15) . . . . ?
C12 N3 C8 C9 0.0 . . . . ?
Zn1 N3 C8 C9 164.9(10) . . . . ?
C12 N3 C8 C7 171.1(13) . . . . ?
Zn1 N3 C8 C7 -24.0(13) . . . . ?
N2 C7 C8 N3 42.9(17) . . . . ?
N2 C7 C8 C9 -146.4(11) . . . . ?
N3 C8 C9 C10 0.0 . . . . ?
C7 C8 C9 C10 -170.4(14) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 N3 0.0 . . . . ?
C8 N3 C12 C11 0.0 . . . . ?
Zn1 N3 C12 C11 -163.1(11) . . . . ?
C5B N1B C1B C2B 0.0 . . . . ?
Zn1 N1B C1B C2B -179.4(12) . . . . ?
N1B C1B C2B C3B 0.0 . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B N1B 0.0 . . . . ?
C3B C4B C5B C6B 179.6(8) . . . . ?
C1B N1B C5B C4B 0.0 . . . . ?
Zn1 N1B C5B C4B 179.4(12) . . . . ?
C1B N1B C5B C6B -179.6(7) . . . . ?
Zn1 N1B C5B C6B -0.2(12) . . . . ?
N2 C6B C5B C4B -154.2(12) . . . . ?
N2 C6B C5B N1B 25.4(14) . . . . ?
C19 P1 C13A C14A -177.1(7) . . . . ?
C1A P1 C13A C14A 72.5(11) . . . . ?
Au1 P1 C13A C14A -50.2(10) . . . . ?
C19 P1 C13A C18A -1.6(12) . . . . ?
C1A P1 C13A C18A -112.0(11) . . . . ?
Au1 P1 C13A C18A 125.3(9) . . . . ?
C18A C13A C14A C15A 0.0 . . . . ?
P1 C13A C14A C15A 175.6(14) . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C13A 0.0 . . . . ?
C14A C13A C18A C17A 0.0 . . . . ?
P1 C13A C18A C17A -175.5(14) . . . . ?
C19 P1 C13B C14B -176(2) . . . . ?
Au1 P1 C13B C14B -55(2) . . . . ?
C19 P1 C13B C18B -16(3) . . . . ?
Au1 P1 C13B C18B 105(2) . . . . ?
C18B C13B C14B C15B 17(4) . . . . ?
P1 C13B C14B C15B 178(2) . . . . ?
C13B C14B C15B C16B -9(4) . . . . ?
C14B C13B C18B C17B -13(4) . . . . ?
P1 C13B C18B C17B -174.9(18) . . . . ?
C16B C17B C18B C13B 1(4) . . . . ?
C18B C17B C16B C15B 8(4) . . . . ?
C14B C15B C16B C17B -5(4) . . . . ?
C13A P1 C19 C20 90.3(10) . . . . ?
C13B P1 C19 C20 82.8(12) . . . . ?
C1A P1 C19 C20 -159.5(9) . . . . ?
Au1 P1 C19 C20 -40.6(8) . . . . ?
C13A P1 C19 C24 -95.0(11) . . . . ?
C13B P1 C19 C24 -102.5(12) . . . . ?
C1A P1 C19 C24 15.2(10) . . . . ?
Au1 P1 C19 C24 134.1(8) . . . . ?
C24 C19 C20 C21 0.6(16) . . . . ?
P1 C19 C20 C21 175.5(9) . . . . ?
C19 C20 C21 C22 0.0(19) . . . . ?
C20 C21 C22 C23 1(2) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C22 C23 C24 C19 2.6(19) . . . . ?
C20 C19 C24 C23 -1.9(16) . . . . ?
P1 C19 C24 C23 -176.6(9) . . . . ?
C28 O1 C25 C26 17(3) . . . . ?
O1 C25 C26 C27 1(4) . . . . ?
C25 C26 C27 C28 -18(4) . . . . ?
C25 O1 C28 C27 -29(3) . . . . ?
C26 C27 C28 O1 29(3) . . . . ?
