#------------------------------------------------------------------------------
#$Date: 2022-05-11 01:51:28 +0300 (Wed, 11 May 2022) $
#$Revision: 275309 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/02/7710224.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_7710224
loop_
_publ_author_name
'Gildenast, Hans'
'Gruszien, Lukas'
'Friedt, Felix'
'Englert, Ulli'
_publ_section_title
;
 Phosphorus or nitrogen -- the first phosphatriptycene in coordination
 polymer chemistry
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00728B
_journal_year                    2022
_chemical_formula_moiety         'C58 H40 Au2 Cl4 N2 P2 Si2 Zn, 3(C H Cl3)'
_chemical_formula_sum            'C61 H43 Au2 Cl13 N2 P2 Si2 Zn'
_chemical_formula_weight         1842.24
_chemical_name_common            10b
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-01 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                105.147(4)
_cell_angle_beta                 101.118(4)
_cell_angle_gamma                105.579(4)
_cell_formula_units_Z            2
_cell_length_a                   10.6987(10)
_cell_length_b                   16.5151(16)
_cell_length_c                   20.3979(19)
_cell_measurement_reflns_used    9751
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.84
_cell_measurement_theta_min      2.25
_cell_volume                     3214.2(5)
_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      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.964
_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  0.0892
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            287048
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         55.158
_diffrn_reflns_theta_min         1.426
_exptl_absorpt_coefficient_mu    5.593
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_description       block
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         4.744
_refine_diff_density_min         -3.152
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     774
_refine_ls_number_reflns         79931
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0551P)²+2.5966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1580
_reflns_Friedel_coverage         0.000
_reflns_number_gt                50793
_reflns_number_total             79931
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00728b2.cif
_cod_data_source_block           10b
_cod_database_code               7710224
_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   0.450
_shelx_estimated_absorpt_t_max   0.553
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.05818(2) 0.73500(2) -0.07943(2) 0.01345(1) Uani 1 1 d . . . . .
Au2 Au 0.22377(2) 1.05032(2) 0.85607(2) 0.01861(2) Uani 1 1 d . . . . .
Zn1 Zn 1.25066(3) 0.66971(2) 0.47993(2) 0.01782(5) Uani 1 1 d . . . . .
Cl1 Cl -0.08373(6) 0.79492(5) -0.13393(4) 0.02088(10) Uani 1 1 d . . . . .
Cl2 Cl 0.07210(7) 1.11311(6) 0.89090(6) 0.03390(19) Uani 1 1 d . . . . .
Cl3 Cl 1.26303(11) 0.55170(6) 0.50862(5) 0.03266(16) Uani 1 1 d . . . . .
Cl4 Cl 1.42470(7) 0.78306(6) 0.48493(4) 0.02477(11) Uani 1 1 d . . . . .
Cl5 Cl 1.45060(14) 0.34153(8) 0.68028(6) 0.0430(2) Uani 1 1 d . . . . .
Cl6 Cl 1.35114(11) 0.40720(6) 0.57011(5) 0.03140(15) Uani 1 1 d . . . . .
Cl7 Cl 1.18690(14) 0.24405(9) 0.58155(9) 0.0516(3) Uani 1 1 d . . . . .
Cl8 Cl -0.26285(13) 0.52304(12) -0.19333(8) 0.0561(4) Uani 1 1 d . . . . .
Cl9 Cl -0.27445(13) 0.53855(7) -0.33275(6) 0.0405(2) Uani 1 1 d . . . . .
Cl10 Cl -0.45073(11) 0.59825(8) -0.25456(6) 0.03820(19) Uani 1 1 d . . . . .
P1 P 0.20793(6) 0.68872(4) -0.02118(3) 0.01205(7) Uani 1 1 d . . . . .
P2 P 0.36487(6) 0.98844(4) 0.81356(3) 0.01435(8) Uani 1 1 d . . . . .
Si1 Si 0.41852(6) 0.63681(4) 0.06603(3) 0.01207(8) Uani 1 1 d . . . . .
Si2 Si 0.54944(7) 0.90172(5) 0.74789(4) 0.01400(9) Uani 1 1 d . . . . .
N1 N 1.1152(2) 0.62950(17) 0.38088(12) 0.0196(3) Uani 1 1 d . . . . .
N2 N 1.1352(2) 0.71810(17) 0.53953(12) 0.0193(3) Uani 1 1 d . . . . .
C1 C 0.2491(2) 0.73775(13) 0.07475(11) 0.0125(2) Uani 1 1 d . . . . .
C2 C 0.1849(2) 0.79440(14) 0.10531(12) 0.0147(3) Uani 1 1 d . . . . .
H2 H 0.123461 0.811635 0.076278 0.018 Uiso 1 1 calc R U . . .
C3 C 0.2115(3) 0.82581(16) 0.17910(13) 0.0171(3) Uani 1 1 d . . . . .
H3 H 0.167184 0.863835 0.200233 0.021 Uiso 1 1 calc R U . . .
C4 C 0.3025(3) 0.80136(16) 0.22120(13) 0.0183(3) Uani 1 1 d . . . . .
H4 H 0.319811 0.822396 0.271191 0.022 Uiso 1 1 calc R U . . .
C5 C 0.3692(2) 0.74599(15) 0.19077(12) 0.0158(3) Uani 1 1 d . . . . .
H5 H 0.432464 0.730451 0.220246 0.019 Uiso 1 1 calc R U . . .
C6 C 0.3433(2) 0.71331(14) 0.11714(11) 0.0134(3) Uani 1 1 d . . . . .
C7 C 0.3727(2) 0.71493(14) -0.03778(11) 0.0126(3) Uani 1 1 d . . . . .
C8 C 0.3990(2) 0.75319(15) -0.08929(12) 0.0153(3) Uani 1 1 d . . . . .
H8 H 0.329178 0.764394 -0.118253 0.018 Uiso 1 1 calc R U . . .
C9 C 0.5282(3) 0.77472(18) -0.09779(15) 0.0196(4) Uani 1 1 d . . . . .
H9 H 0.546229 0.799574 -0.133460 0.024 Uiso 1 1 calc R U . . .
C10 C 0.6319(2) 0.76014(18) -0.05438(15) 0.0191(4) Uani 1 1 d . . . . .
H10 H 0.720896 0.777398 -0.059164 0.023 Uiso 1 1 calc R U . . .
C11 C 0.6046(2) 0.72034(16) -0.00415(13) 0.0159(3) Uani 1 1 d . . . . .
H11 H 0.675124 0.709595 0.024733 0.019 Uiso 1 1 calc R U . . .
C12 C 0.4747(2) 0.69593(14) 0.00439(12) 0.0133(3) Uani 1 1 d . . . . .
C13 C 0.1677(2) 0.57033(14) -0.03331(11) 0.0127(3) Uani 1 1 d . . . . .
C14 C 0.0472(2) 0.50888(15) -0.08133(12) 0.0147(3) Uani 1 1 d . . . . .
H14 H -0.014954 0.528447 -0.107628 0.018 Uiso 1 1 calc R U . . .
C15 C 0.0185(2) 0.41855(15) -0.09048(13) 0.0164(3) Uani 1 1 d . . . . .
H15 H -0.063578 0.376309 -0.123032 0.020 Uiso 1 1 calc R U . . .
C16 C 0.1101(2) 0.39008(15) -0.05191(14) 0.0172(3) Uani 1 1 d . . . . .
H16 H 0.090437 0.328417 -0.058398 0.021 Uiso 1 1 calc R U . . .
C17 C 0.2306(2) 0.45182(15) -0.00382(13) 0.0158(3) Uani 1 1 d . . . . .
H17 H 0.291737 0.431717 0.022559 0.019 Uiso 1 1 calc R U . . .
C18 C 0.2626(2) 0.54279(14) 0.00612(11) 0.0135(3) Uani 1 1 d . . . . .
C19 C 0.5600(2) 0.61885(15) 0.12162(12) 0.0146(3) Uani 1 1 d . . . . .
C20 C 0.6727(2) 0.69619(16) 0.15988(14) 0.0178(3) Uani 1 1 d . . . . .
H20 H 0.671486 0.751574 0.154826 0.021 Uiso 1 1 calc R U . . .
C21 C 0.7852(2) 0.69326(17) 0.20469(14) 0.0191(4) Uani 1 1 d . . . . .
H21 H 0.860479 0.746232 0.229363 0.023 Uiso 1 1 calc R U . . .
C22 C 0.7886(2) 0.61291(16) 0.21384(12) 0.0156(3) Uani 1 1 d . . . . .
C23 C 0.6789(2) 0.53494(16) 0.17507(13) 0.0168(3) Uani 1 1 d . . . . .
H23 H 0.681246 0.479651 0.179920 0.020 Uiso 1 1 calc R U . . .
C24 C 0.5668(2) 0.53781(16) 0.12959(13) 0.0163(3) Uani 1 1 d . . . . .
H24 H 0.493490 0.484237 0.103393 0.020 Uiso 1 1 calc R U . . .
C25 C 0.9041(2) 0.61307(17) 0.26732(12) 0.0165(3) Uani 1 1 d . . . . .
C26 C 1.0361(3) 0.6688(2) 0.27940(14) 0.0215(4) Uani 1 1 d . . . . .
H26 H 1.056384 0.702087 0.248929 0.026 Uiso 1 1 calc R U . . .
C27 C 1.1374(3) 0.6750(2) 0.33627(14) 0.0221(4) Uani 1 1 d . . . . .
H27 H 1.226692 0.713234 0.343926 0.026 Uiso 1 1 calc R U . . .
C28 C 0.9897(3) 0.57211(19) 0.36713(15) 0.0228(4) Uani 1 1 d . . . . .
H28 H 0.973716 0.537019 0.396841 0.027 Uiso 1 1 calc R U . . .
C29 C 0.8831(3) 0.56200(18) 0.31175(14) 0.0204(4) Uani 1 1 d . . . . .
H29 H 0.796070 0.520629 0.303845 0.024 Uiso 1 1 calc R U . . .
C30 C 0.4019(2) 1.01569(16) 0.73712(14) 0.0172(3) Uani 1 1 d . . . . .
C31 C 0.3424(3) 1.06864(18) 0.70790(16) 0.0221(4) Uani 1 1 d . . . . .
H31 H 0.286104 1.095198 0.730032 0.027 Uiso 1 1 calc R U . . .
C32 C 0.3659(4) 1.0823(2) 0.64641(17) 0.0263(5) Uani 1 1 d . . . . .
H32 H 0.325965 1.118682 0.626718 0.032 Uiso 1 1 calc R U . . .
C33 C 0.4470(4) 1.0433(2) 0.61359(17) 0.0270(5) Uani 1 1 d . . . . .
H33 H 0.461851 1.052522 0.571268 0.032 Uiso 1 1 calc R U . . .
C34 C 0.5070(3) 0.99032(19) 0.64268(14) 0.0211(4) Uani 1 1 d . . . . .
H34 H 0.562317 0.963544 0.619771 0.025 Uiso 1 1 calc R U . . .
C35 C 0.4867(2) 0.97636(16) 0.70492(13) 0.0167(3) Uani 1 1 d . . . . .
C36 C 0.3018(2) 0.86708(15) 0.77741(12) 0.0145(3) Uani 1 1 d . . . . .
C37 C 0.1749(2) 0.81948(17) 0.78009(13) 0.0170(3) Uani 1 1 d . . . . .
H37 H 0.122408 0.849784 0.802352 0.020 Uiso 1 1 calc R U . . .
C38 C 0.1256(3) 0.72661(18) 0.74967(15) 0.0210(4) Uani 1 1 d . . . . .
H38 H 0.039223 0.693466 0.751195 0.025 Uiso 1 1 calc R U . . .
C39 C 0.2026(3) 0.68330(17) 0.71747(16) 0.0222(4) Uani 1 1 d . . . . .
H39 H 0.167977 0.620313 0.696294 0.027 Uiso 1 1 calc R U . . .
C40 C 0.3307(3) 0.73058(16) 0.71547(14) 0.0185(3) Uani 1 1 d . . . . .
H40 H 0.382833 0.699405 0.693737 0.022 Uiso 1 1 calc R U . . .
C41 C 0.3826(2) 0.82326(14) 0.74520(12) 0.0145(3) Uani 1 1 d . . . . .
C42 C 0.5289(2) 1.00884(14) 0.87293(12) 0.0137(3) Uani 1 1 d . . . . .
C43 C 0.5601(2) 1.05565(16) 0.94478(13) 0.0173(3) Uani 1 1 d . . . . .
H43 H 0.500419 1.083045 0.962559 0.021 Uiso 1 1 calc R U . . .
C44 C 0.6806(3) 1.06177(17) 0.99044(13) 0.0190(4) Uani 1 1 d . . . . .
H44 H 0.702373 1.092979 1.039651 0.023 Uiso 1 1 calc R U . . .
C45 C 0.7691(2) 1.02240(17) 0.96426(13) 0.0180(3) Uani 1 1 d . . . . .
H45 H 0.850631 1.026671 0.995556 0.022 Uiso 1 1 calc R U . . .
C46 C 0.7372(2) 0.97655(16) 0.89162(13) 0.0164(3) Uani 1 1 d . . . . .
H46 H 0.797879 0.950169 0.873875 0.020 Uiso 1 1 calc R U . . .
C47 C 0.6172(2) 0.96920(14) 0.84505(12) 0.0142(3) Uani 1 1 d . . . . .
C48 C 0.6697(2) 0.85830(17) 0.70785(13) 0.0172(3) Uani 1 1 d . . . . .
C49 C 0.6278(3) 0.77819(18) 0.65090(14) 0.0190(4) Uani 1 1 d . . . . .
H49 H 0.534805 0.742569 0.633563 0.023 Uiso 1 1 calc R U . . .
C50 C 0.7199(3) 0.75027(19) 0.61962(14) 0.0198(4) Uani 1 1 d . . . . .
H50 H 0.689779 0.695276 0.581911 0.024 Uiso 1 1 calc R U . . .
C51 C 0.8576(3) 0.80289(18) 0.64338(13) 0.0182(3) Uani 1 1 d . . . . .
C52 C 0.9001(3) 0.88221(18) 0.69988(13) 0.0186(3) Uani 1 1 d . . . . .
H52 H 0.993106 0.917936 0.716799 0.022 Uiso 1 1 calc R U . . .
C53 C 0.8079(3) 0.90971(17) 0.73183(13) 0.0184(3) Uani 1 1 d . . . . .
H53 H 0.838731 0.963953 0.770366 0.022 Uiso 1 1 calc R U . . .
C54 C 0.9551(2) 0.77431(17) 0.60849(13) 0.0174(3) Uani 1 1 d . . . . .
C55 C 0.9354(3) 0.68422(18) 0.57885(15) 0.0212(4) Uani 1 1 d . . . . .
H55 H 0.859413 0.640347 0.581038 0.025 Uiso 1 1 calc R U . . .
C56 C 1.0276(3) 0.65899(19) 0.54609(14) 0.0200(4) Uani 1 1 d . . . . .
H56 H 1.014371 0.597284 0.527403 0.024 Uiso 1 1 calc R U . . .
C57 C 1.1552(3) 0.80521(19) 0.56861(14) 0.0203(4) Uani 1 1 d . . . . .
H57 H 1.231532 0.847690 0.565278 0.024 Uiso 1 1 calc R U . . .
C58 C 1.0685(3) 0.83554(18) 0.60336(15) 0.0206(4) Uani 1 1 d . . . . .
H58 H 1.086306 0.897665 0.623538 0.025 Uiso 1 1 calc R U . . .
C59 C 1.3541(4) 0.3124(2) 0.59231(18) 0.0283(6) Uani 1 1 d . . . . .
H59 H 1.395229 0.277845 0.560152 0.034 Uiso 1 1 calc R U . . .
C60 C -0.2901(4) 0.5869(3) -0.2482(2) 0.0332(7) Uani 1 1 d . . . . .
H60 H -0.219994 0.647526 -0.226100 0.040 Uiso 1 1 calc R U . . .
C61A C 1.1614(8) -0.0331(5) 0.3941(4) 0.0529(17) Uiso 0.655(5) 1 d D U P A 1
H61A H 1.213322 -0.016156 0.361083 0.064 Uiso 0.655(5) 1 calc R U P A 1
Cl5A Cl 0.9944(3) -0.08605(17) 0.3464(2) 0.0668(10) Uani 0.655(5) 1 d D . P A 1
Cl6A Cl 1.1852(5) 0.06226(15) 0.46101(15) 0.1027(19) Uani 0.655(5) 1 d D . P A 1
Cl7A Cl 1.2282(5) -0.1042(3) 0.4294(3) 0.0816(14) Uani 0.655(5) 1 d D . P A 1
C61B C 1.1403(12) -0.0292(9) 0.4066(5) 0.0529(17) Uiso 0.345(5) 1 d D U P A 2
H61B H 1.203102 0.027897 0.406557 0.064 Uiso 0.345(5) 1 calc R U P A 2
Cl5B Cl 1.0337(5) -0.0866(2) 0.3194(2) 0.0427(9) Uani 0.345(5) 1 d D . P A 2
Cl6B Cl 1.0532(10) -0.0023(6) 0.4676(4) 0.101(3) Uani 0.345(5) 1 d D . P A 2
Cl7B Cl 1.2396(3) -0.0938(4) 0.4280(2) 0.0312(8) Uani 0.345(5) 1 d D . P A 2
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'
Si Si 0.0817 0.0704 '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'
Zn Zn 0.2839 1.4301 '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 Cl1 175.07(2) . . ?
P2 Au2 Cl2 175.57(3) . . ?
N2 Zn1 N1 98.29(10) . . ?
N2 Zn1 Cl3 103.74(8) . . ?
N1 Zn1 Cl3 109.57(8) . . ?
N2 Zn1 Cl4 108.95(7) . . ?
N1 Zn1 Cl4 106.79(8) . . ?
Cl3 Zn1 Cl4 126.02(4) . . ?
C7 P1 C13 101.05(9) . . ?
C7 P1 C1 103.18(10) . . ?
C13 P1 C1 102.09(10) . . ?
C7 P1 Au1 115.84(7) . . ?
C13 P1 Au1 119.45(7) . . ?
C1 P1 Au1 113.00(7) . . ?
C30 P2 C42 105.08(11) . . ?
C30 P2 C36 100.46(11) . . ?
C42 P2 C36 101.13(10) . . ?
C30 P2 Au2 113.68(8) . . ?
C42 P2 Au2 118.65(8) . . ?
C36 P2 Au2 115.52(8) . . ?
C19 Si1 C6 114.02(10) . . ?
C19 Si1 C12 112.15(10) . . ?
C6 Si1 C12 101.83(10) . . ?
C19 Si1 C18 122.52(10) . . ?
C6 Si1 C18 101.33(10) . . ?
C12 Si1 C18 102.40(10) . . ?
C48 Si2 C35 113.33(12) . . ?
C48 Si2 C41 120.52(11) . . ?
C35 Si2 C41 99.47(11) . . ?
C48 Si2 C47 115.42(11) . . ?
C35 Si2 C47 104.63(11) . . ?
C41 Si2 C47 101.10(10) . . ?
C27 N1 C28 117.7(2) . . ?
C27 N1 Zn1 120.52(19) . . ?
C28 N1 Zn1 119.80(19) . . ?
C57 N2 C56 117.7(2) . . ?
C57 N2 Zn1 124.01(19) . . ?
C56 N2 Zn1 118.17(18) . . ?
C2 C1 C6 120.9(2) . . ?
C2 C1 P1 121.02(16) . . ?
C6 C1 P1 117.98(15) . . ?
C1 C2 C3 119.6(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 119.9(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 118.5(2) . . ?
C5 C6 Si1 127.08(17) . . ?
C1 C6 Si1 114.41(15) . . ?
C8 C7 C12 120.87(19) . . ?
C8 C7 P1 121.97(16) . . ?
C12 C7 P1 117.16(15) . . ?
C9 C8 C7 119.4(2) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 120.5(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 118.5(2) . . ?
C11 C12 Si1 126.32(17) . . ?
C7 C12 Si1 115.19(15) . . ?
C14 C13 C18 121.34(19) . . ?
C14 C13 P1 120.21(16) . . ?
C18 C13 P1 118.44(15) . . ?
C15 C14 C13 119.5(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 121.0(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C13 117.82(19) . . ?
C17 C18 Si1 128.41(17) . . ?
C13 C18 Si1 113.77(15) . . ?
C20 C19 C24 117.5(2) . . ?
C20 C19 Si1 114.95(17) . . ?
C24 C19 Si1 127.55(17) . . ?
C21 C20 C19 121.4(2) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 119.0(2) . . ?
C21 C22 C25 119.3(2) . . ?
C23 C22 C25 121.6(2) . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 121.1(2) . . ?
C23 C24 H24 119.4 . . ?
C19 C24 H24 119.4 . . ?
C26 C25 C29 117.2(2) . . ?
C26 C25 C22 121.8(2) . . ?
C29 C25 C22 120.8(2) . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N1 C27 C26 123.0(3) . . ?
N1 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
N1 C28 C29 122.9(3) . . ?
N1 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C28 C29 C25 119.6(3) . . ?
C28 C29 H29 120.2 . . ?
C25 C29 H29 120.2 . . ?
C31 C30 C35 120.6(3) . . ?
C31 C30 P2 121.8(2) . . ?
C35 C30 P2 117.50(18) . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.1(3) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C34 C35 C30 118.4(2) . . ?
C34 C35 Si2 126.4(2) . . ?
C30 C35 Si2 114.98(18) . . ?
C37 C36 C41 121.4(2) . . ?
C37 C36 P2 119.96(18) . . ?
C41 C36 P2 118.66(16) . . ?
C36 C37 C38 119.3(2) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C39 C38 C37 119.9(2) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 121.1(2) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 120.4(2) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C36 117.9(2) . . ?
C40 C41 Si2 128.55(19) . . ?
C36 C41 Si2 113.50(16) . . ?
C43 C42 C47 121.5(2) . . ?
C43 C42 P2 120.35(17) . . ?
C47 C42 P2 117.90(16) . . ?
C42 C43 C44 119.1(2) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C45 C44 C43 120.5(2) . . ?
C45 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C44 C45 C46 119.8(2) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C47 C46 C45 120.7(2) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C42 118.4(2) . . ?
C46 C47 Si2 126.83(18) . . ?
C42 C47 Si2 114.53(16) . . ?
C53 C48 C49 117.9(2) . . ?
C53 C48 Si2 119.18(18) . . ?
C49 C48 Si2 122.75(19) . . ?
C50 C49 C48 121.2(2) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C51 120.4(2) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C52 C51 C50 118.9(2) . . ?
C52 C51 C54 120.8(2) . . ?
C50 C51 C54 120.3(2) . . ?
C51 C52 C53 120.7(2) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C52 C53 C48 120.9(2) . . ?
C52 C53 H53 119.5 . . ?
C48 C53 H53 119.5 . . ?
C55 C54 C58 117.5(2) . . ?
C55 C54 C51 120.5(2) . . ?
C58 C54 C51 122.0(2) . . ?
C56 C55 C54 119.5(3) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
N2 C56 C55 123.0(3) . . ?
N2 C56 H56 118.5 . . ?
C55 C56 H56 118.5 . . ?
N2 C57 C58 122.6(3) . . ?
N2 C57 H57 118.7 . . ?
C58 C57 H57 118.7 . . ?
C57 C58 C54 119.7(2) . . ?
C57 C58 H58 120.1 . . ?
C54 C58 H58 120.1 . . ?
Cl6 C59 Cl5 111.0(2) . . ?
Cl6 C59 Cl7 110.2(2) . . ?
Cl5 C59 Cl7 109.1(2) . . ?
Cl6 C59 H59 108.9 . . ?
Cl5 C59 H59 108.9 . . ?
Cl7 C59 H59 108.9 . . ?
Cl9 C60 Cl8 111.0(3) . . ?
Cl9 C60 Cl10 110.8(2) . . ?
Cl8 C60 Cl10 109.9(2) . . ?
Cl9 C60 H60 108.4 . . ?
Cl8 C60 H60 108.4 . . ?
Cl10 C60 H60 108.4 . . ?
Cl6A C61A Cl5A 112.2(5) . . ?
Cl6A C61A Cl7A 109.5(5) . . ?
Cl5A C61A Cl7A 111.3(5) . . ?
Cl6A C61A H61A 107.9 . . ?
Cl5A C61A H61A 107.9 . . ?
Cl7A C61A H61A 107.9 . . ?
Cl6B C61B Cl5B 113.2(7) . . ?
Cl6B C61B Cl7B 112.9(7) . . ?
Cl5B C61B Cl7B 107.9(6) . . ?
Cl6B C61B H61B 107.5 . . ?
Cl5B C61B H61B 107.5 . . ?
Cl7B C61B H61B 107.5 . . ?
C61B Cl6B Cl6B 168.4(9) . 2_756 ?
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 2.2273(6) . ?
Au1 Cl1 2.2915(6) . ?
Au2 P2 2.2238(6) . ?
Au2 Cl2 2.2751(7) . ?
Zn1 N2 2.060(2) . ?
Zn1 N1 2.068(2) . ?
Zn1 Cl3 2.2053(9) . ?
Zn1 Cl4 2.2219(9) . ?
Cl5 C59 1.756(4) . ?
Cl6 C59 1.747(4) . ?
Cl7 C59 1.777(4) . ?
Cl8 C60 1.762(5) . ?
Cl9 C60 1.762(4) . ?
Cl10 C60 1.762(4) . ?
P1 C7 1.818(2) . ?
P1 C13 1.823(2) . ?
P1 C1 1.824(2) . ?
P2 C30 1.816(3) . ?
P2 C42 1.819(2) . ?
P2 C36 1.824(2) . ?
Si1 C19 1.849(2) . ?
Si1 C6 1.874(2) . ?
Si1 C12 1.874(2) . ?
Si1 C18 1.876(2) . ?
Si2 C48 1.852(3) . ?
Si2 C35 1.876(3) . ?
Si2 C41 1.884(2) . ?
Si2 C47 1.885(2) . ?
N1 C27 1.339(4) . ?
N1 C28 1.346(4) . ?
N2 C57 1.344(4) . ?
N2 C56 1.349(4) . ?
C1 C2 1.393(3) . ?
C1 C6 1.411(3) . ?
C2 C3 1.401(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.396(3) . ?
C7 C12 1.411(3) . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.396(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(3) . ?
C11 H11 0.9500 . ?
C13 C14 1.394(3) . ?
C13 C18 1.418(3) . ?
C14 C15 1.393(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(3) . ?
C17 H17 0.9500 . ?
C19 C20 1.408(3) . ?
C19 C24 1.409(3) . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.400(3) . ?
C22 C25 1.480(3) . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.397(4) . ?
C25 C29 1.400(4) . ?
C26 C27 1.387(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.381(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.396(3) . ?
C30 C35 1.414(4) . ?
C31 C32 1.388(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.399(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(4) . ?
C34 H34 0.9500 . ?
C36 C37 1.394(3) . ?
C36 C41 1.418(3) . ?
C37 C38 1.399(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.379(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.398(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(3) . ?
C40 H40 0.9500 . ?
C42 C43 1.392(3) . ?
C42 C47 1.411(3) . ?
C43 C44 1.399(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.396(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.402(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.397(3) . ?
C46 H46 0.9500 . ?
C48 C53 1.405(4) . ?
C48 C49 1.407(3) . ?
C49 C50 1.387(4) . ?
C49 H49 0.9500 . ?
C50 C51 1.406(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.393(3) . ?
C51 C54 1.481(3) . ?
C52 C53 1.393(3) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.391(4) . ?
C54 C58 1.397(4) . ?
C55 C56 1.386(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.389(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 H59 1.0000 . ?
C60 H60 1.0000 . ?
C61A Cl6A 1.714(7) . ?
C61A Cl5A 1.718(7) . ?
C61A Cl7A 1.759(7) . ?
C61A H61A 1.0000 . ?
C61B Cl6B 1.731(9) . ?
C61B Cl5B 1.765(9) . ?
C61B Cl7B 1.770(9) . ?
C61B H61B 1.0000 . ?
Cl6B Cl6B 1.902(13) 2_756 ?
