#------------------------------------------------------------------------------
#$Date: 2022-05-11 01:51:28 +0300 (Wed, 11 May 2022) $
#$Revision: 275309 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/02/7710228.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_7710228
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, 2 (C H Cl3)'
_chemical_formula_sum            'C60 H42 Au2 Cl10 N2 P2 Si2 Zn'
_chemical_formula_weight         1722.88
_chemical_name_common            10a
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-13 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.717(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.338(5)
_cell_length_b                   11.733(3)
_cell_length_c                   24.598(6)
_cell_measurement_reflns_used    6551
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.26
_cell_volume                     6206(3)
_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  0.1108
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            93492
_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         30.612
_diffrn_reflns_theta_min         1.441
_exptl_absorpt_coefficient_mu    5.661
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5460
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_description       needle
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_platon_squeeze_details
;
TITL h21_27_a.res in P2(1)/n
CELL   22.3380   11.7330   24.5980     90.00    105.72     90.00
SPGR P21/n
# Solvent Accessible Volume =      1359
# Electrons Found in S.A.V. =       628
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.196 0.079 0.186 !      22.35 eA-3
C102 0.878 0.431 0.747 !      15.10 eA-3
C103 0.846 0.142 0.771 !      15.07 eA-3
C104 0.830 0.936 0.706 !      15.03 eA-3
C105 0.971 0.596 0.804 !      13.25 eA-3
C106 0.342 0.867 0.303 !      11.60 eA-3
C107 0.026 0.448 0.150 !       9.47 eA-3
C108 0.968 0.277 0.197 !       7.23 eA-3
C109 0.404 0.813 0.263 !       6.59 eA-3
C110 0.148 0.016 0.224 !       5.31 eA-3
C111 0.399 0.966 0.306 !       5.11 eA-3
C112 0.618 0.410 0.760 !       3.38 eA-3
C113 0.250 0.426 0.230 !       3.16 eA-3
Q114 0.415 0.053 0.472 !       3.10 eA-3
C115 0.995 0.401 0.158 !       2.69 eA-3
Q116 0.383 0.230 0.342 !       2.53 eA-3
Q117 0.470 0.043 0.142 !       2.47 eA-3
C118 0.708 0.707 0.741 !       2.41 eA-3
C119 0.397 0.988 0.266 !       2.39 eA-3
C120 0.881 0.187 0.798 !       2.36 eA-3
Q121 0.584 0.329 0.321 !       2.32 eA-3
C122 0.280 0.048 0.284 !       2.23 eA-3
Q123 0.134 0.998 0.188 !       2.21 eA-3
C124 0.192 0.537 0.195 !       2.20 eA-3
Q125 0.242 0.252 0.199 !       2.17 eA-3
C126 0.322 0.466 0.256 !       2.09 eA-3
C127 0.860 0.582 0.780 !       2.07 eA-3
Q128 0.531 0.312 0.199 !       2.04 eA-3
C129 0.343 0.455 0.281 !       2.03 eA-3
Q130 0.405 0.828 0.469 !       2.02 eA-3
C131 0.193 0.013 0.222 !       2.02 eA-3
Q132 0.704 0.051 0.908 !       2.01 eA-3
C133 0.338 0.091 0.235 !       2.00 eA-3
C134 0.777 0.369 0.795 !       1.99 eA-3
C135 0.173 0.655 0.202 !       1.99 eA-3
C136 0.727 0.033 0.710 !       1.98 eA-3
C137 0.097 0.648 0.248 !       1.96 eA-3
Q138 0.374 0.906 0.413 !       1.94 eA-3
Q139 0.039 0.404 0.048 !       1.92 eA-3
Q140 0.182 0.088 0.336 !       1.90 eA-3
Q141 0.353 0.437 0.008 !       1.89 eA-3
C142 0.831 0.107 0.813 !       1.87 eA-3
C143 0.155 0.384 0.243 !       1.87 eA-3
C144 0.360 0.138 0.303 !       1.87 eA-3
Q145 0.886 0.235 0.657 !       1.86 eA-3
Q146 0.166 0.156 0.295 !       1.84 eA-3
Q147 0.100 0.425 0.008 !       1.83 eA-3
Q148 0.195 0.774 0.196 !       1.80 eA-3
C149 0.142 0.095 0.227 !       1.80 eA-3
Q150 0.905 0.328 0.209 !       1.79 eA-3
Q151 0.461 0.788 0.219 !       1.78 eA-3
Q152 0.919 0.704 0.710 !       1.78 eA-3
C153 0.312 0.471 0.290 !       1.78 eA-3
Q154 0.266 0.359 0.344 !       1.78 eA-3
C155 0.768 0.016 0.705 !       1.77 eA-3
C156 0.233 0.103 0.256 !       1.77 eA-3
C157 0.754 0.325 0.769 !       1.76 eA-3
C158 0.126 0.440 0.169 !       1.76 eA-3
Q159 0.367 0.990 0.414 !       1.75 eA-3
Q160 0.420 0.613 0.243 !       1.75 eA-3
Q161 0.440 0.018 0.111 !       1.74 eA-3
Q162 0.436 0.891 0.180 !       1.74 eA-3
Q163 0.130 0.082 0.193 !       1.74 eA-3
Q164 0.046 0.107 0.382 !       1.73 eA-3
Q165 0.753 0.324 0.195 !       1.72 eA-3
Q166 0.471 0.830 0.143 !       1.71 eA-3
Q167 0.444 0.157 0.334 !       1.71 eA-3
Q168 0.374 0.699 0.328 !       1.70 eA-3
C169 0.093 0.797 0.233 !       1.70 eA-3
Q170 0.751 0.524 0.475 !       1.69 eA-3
Q171 0.428 0.011 0.358 !       1.69 eA-3
Q172 0.260 0.435 0.161 !       1.69 eA-3
C173 0.103 0.031 0.244 !       1.68 eA-3
C174 0.528 0.700 0.303 !       1.67 eA-3
C175 0.404 0.249 0.241 !       1.66 eA-3
C176 0.069 0.266 0.197 !       1.66 eA-3
C177 0.241 0.046 0.245 !       1.66 eA-3
Q178 0.470 0.129 0.147 !       1.66 eA-3
Q179 0.421 0.672 0.322 !       1.66 eA-3
Q180 0.452 0.739 0.092 !       1.65 eA-3
Q181 0.822 0.314 0.470 !       1.65 eA-3
Q182 0.431 0.231 0.187 !       1.65 eA-3
Q183 0.735 0.538 0.875 !       1.64 eA-3
Q184 0.475 0.936 0.118 !       1.64 eA-3
C185 0.876 0.322 0.754 !       1.64 eA-3
C186 0.124 0.678 0.246 !       1.64 eA-3
Q187 0.415 0.361 0.462 !       1.63 eA-3
Q188 0.797 0.206 0.251 !       1.63 eA-3
Q189 0.029 0.389 0.829 !       1.63 eA-3
Q190 0.374 0.891 0.191 !       1.63 eA-3
C191 0.750 0.454 0.800 !       1.62 eA-3
C192 0.205 0.028 0.258 !       1.62 eA-3
Q193 0.720 0.633 0.233 !       1.60 eA-3
C194 0.708 0.492 0.785 !       1.60 eA-3
C195 0.157 0.790 0.261 !       1.60 eA-3
Q196 0.396 0.156 0.438 !       1.58 eA-3
C197 0.366 0.255 0.271 !       1.58 eA-3
C198 0.145 0.516 0.283 !       1.58 eA-3
C199 0.352 0.076 0.274 !       1.58 eA-3
;
_refine_diff_density_max         2.129
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     642
_refine_ls_number_reflns         18432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0595
_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)+(0.0465P)²+18.5652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1403
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11936
_reflns_number_total             18432
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00728b2.cif
_cod_data_source_block           10a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7710228
_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   0.413
_shelx_estimated_absorpt_t_max   0.849
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.47108(2) 0.93737(2) 1.14980(2) 0.02142(7) Uani 1 1 d . . . . .
Au2 Au 0.40954(2) 0.93905(2) 0.46116(2) 0.02607(8) Uani 1 1 d . . . . .
Zn1 Zn 0.26616(4) -0.18432(7) 0.76197(3) 0.01926(17) Uani 1 1 d . . . . .
Cl1 Cl 0.51022(10) 1.10252(16) 1.19348(8) 0.0334(4) Uani 1 1 d . . . . .
Cl2 Cl 0.44019(10) 1.12097(17) 0.44981(13) 0.0501(7) Uani 1 1 d . . . . .
Cl3 Cl 0.16806(8) -0.23523(16) 0.74621(9) 0.0294(4) Uani 1 1 d . . . . .
Cl4 Cl 0.34717(8) -0.30068(14) 0.78506(8) 0.0238(4) Uani 1 1 d . . . . .
P1 P 0.43176(8) 0.77933(15) 1.10418(8) 0.0202(4) Uani 1 1 d . . . . .
P2 P 0.38042(9) 0.76390(15) 0.47659(8) 0.0215(4) Uani 1 1 d . . . . .
Si1 Si 0.37577(9) 0.56814(17) 1.03831(9) 0.0213(4) Uani 1 1 d . . . . .
Si2 Si 0.34147(9) 0.52759(17) 0.50570(9) 0.0217(4) Uani 1 1 d . . . . .
N1 N 0.2840(3) -0.0537(5) 0.8204(2) 0.0201(12) Uani 1 1 d . . . . .
N2 N 0.2758(3) -0.0852(5) 0.6963(2) 0.0212(12) Uani 1 1 d . . . . .
C1 C 0.4384(3) 0.7706(6) 1.0328(3) 0.0211(15) Uani 1 1 d . . . . .
C2 C 0.4684(3) 0.8539(6) 1.0096(3) 0.0231(15) Uani 1 1 d . . . . .
H2 H 0.484327 0.919824 1.031123 0.028 Uiso 1 1 calc R U . . .
C3 C 0.4753(4) 0.8422(7) 0.9558(3) 0.0315(18) Uani 1 1 d . . . . .
H3 H 0.496308 0.899149 0.940631 0.038 Uiso 1 1 calc R U . . .
C4 C 0.4513(3) 0.7468(6) 0.9241(3) 0.0222(15) Uani 1 1 d . . . . .
H4 H 0.455732 0.738662 0.886989 0.027 Uiso 1 1 calc R U . . .
C5 C 0.4210(3) 0.6633(6) 0.9464(3) 0.0222(15) Uani 1 1 d . . . . .
H5 H 0.404518 0.598858 0.923915 0.027 Uiso 1 1 calc R U . . .
C6 C 0.4140(3) 0.6712(6) 1.0005(3) 0.0208(14) Uani 1 1 d . . . . .
C7 C 0.3491(3) 0.7563(6) 1.0965(3) 0.0213(15) Uani 1 1 d . . . . .
C8 C 0.3161(3) 0.8263(6) 1.1226(3) 0.0283(17) Uani 1 1 d . . . . .
H8 H 0.335937 0.890159 1.143765 0.034 Uiso 1 1 calc R U . . .
C9 C 0.2542(4) 0.8046(7) 1.1184(4) 0.0320(18) Uani 1 1 d . . . . .
H9 H 0.231559 0.853569 1.136369 0.038 Uiso 1 1 calc R U . . .
C10 C 0.2253(3) 0.7118(7) 1.0880(4) 0.0316(18) Uani 1 1 d . . . . .
H10 H 0.182690 0.697217 1.085147 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2578(3) 0.6391(6) 1.0614(3) 0.0267(17) Uani 1 1 d . . . . .
H11 H 0.237152 0.575478 1.040703 0.032 Uiso 1 1 calc R U . . .
C12 C 0.3202(3) 0.6582(6) 1.0648(3) 0.0239(16) Uani 1 1 d . . . . .
C13 C 0.4656(3) 0.6452(6) 1.1335(3) 0.0204(14) Uani 1 1 d . . . . .
C14 C 0.5131(3) 0.6398(6) 1.1826(3) 0.0277(17) Uani 1 1 d . . . . .
H14 H 0.531056 0.708030 1.200590 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5349(4) 0.5345(7) 1.2059(4) 0.035(2) Uani 1 1 d . . . . .
H15 H 0.567566 0.530765 1.239913 0.042 Uiso 1 1 calc R U . . .
C16 C 0.5083(4) 0.4337(7) 1.1789(3) 0.0292(17) Uani 1 1 d . . . . .
H16 H 0.523535 0.361873 1.194460 0.035 Uiso 1 1 calc R U . . .
C17 C 0.4598(3) 0.4385(6) 1.1293(3) 0.0255(15) Uani 1 1 d . . . . .
H17 H 0.441204 0.370041 1.112107 0.031 Uiso 1 1 calc R U . . .
C18 C 0.4385(3) 0.5436(5) 1.1050(3) 0.0204(14) Uani 1 1 d . . . . .
C19 C 0.3509(3) 0.4385(6) 0.9952(3) 0.0248(15) Uani 1 1 d . . . . .
C20 C 0.2908(3) 0.3912(6) 0.9790(3) 0.0226(15) Uani 1 1 d . . . . .
H20 H 0.258443 0.425403 0.991660 0.027 Uiso 1 1 calc R U . . .
C21 C 0.2782(3) 0.2952(6) 0.9449(3) 0.0247(15) Uani 1 1 d . . . . .
H21 H 0.237149 0.265182 0.934189 0.030 Uiso 1 1 calc R U . . .
C22 C 0.3242(3) 0.2423(6) 0.9261(3) 0.0222(15) Uani 1 1 d . . . . .
C23 C 0.3839(3) 0.2878(6) 0.9413(3) 0.0260(16) Uani 1 1 d . . . . .
H23 H 0.415628 0.254016 0.927617 0.031 Uiso 1 1 calc R U . . .
C24 C 0.3973(3) 0.3825(6) 0.9765(3) 0.0256(16) Uani 1 1 d . . . . .
H24 H 0.438820 0.409993 0.988236 0.031 Uiso 1 1 calc R U . . .
C25 C 0.3097(3) 0.1390(6) 0.8894(3) 0.0212(14) Uani 1 1 d . . . . .
C26 C 0.2511(3) 0.1206(6) 0.8532(3) 0.0227(15) Uani 1 1 d . . . . .
H26 H 0.218776 0.174385 0.851115 0.027 Uiso 1 1 calc R U . . .
C27 C 0.2401(3) 0.0234(6) 0.8201(3) 0.0213(14) Uani 1 1 d . . . . .
H27 H 0.199481 0.011058 0.796130 0.026 Uiso 1 1 calc R U . . .
C28 C 0.3411(3) -0.0348(6) 0.8551(3) 0.0295(18) Uani 1 1 d . . . . .
H28 H 0.373040 -0.088349 0.855295 0.035 Uiso 1 1 calc R U . . .
C29 C 0.3553(3) 0.0575(6) 0.8899(3) 0.0314(18) Uani 1 1 d . . . . .
H29 H 0.395978 0.066176 0.914439 0.038 Uiso 1 1 calc R U . . .
C30 C 0.3956(3) 0.7317(6) 0.5521(3) 0.0207(14) Uani 1 1 d . . . . .
C31 C 0.4263(3) 0.8088(6) 0.5929(3) 0.0234(15) Uani 1 1 d . . . . .
H31 H 0.438416 0.881190 0.582250 0.028 Uiso 1 1 calc R U . . .
C32 C 0.4391(3) 0.7793(7) 0.6497(3) 0.0276(17) Uani 1 1 d . . . . .
H32 H 0.459768 0.831977 0.677898 0.033 Uiso 1 1 calc R U . . .
C33 C 0.4218(3) 0.6736(7) 0.6654(3) 0.0250(16) Uani 1 1 d . . . . .
H33 H 0.430103 0.653999 0.704200 0.030 Uiso 1 1 calc R U . . .
C34 C 0.3917(3) 0.5953(6) 0.6233(3) 0.0254(16) Uani 1 1 d . . . . .
H34 H 0.380453 0.522352 0.634166 0.030 Uiso 1 1 calc R U . . .
C35 C 0.3781(3) 0.6230(6) 0.5662(3) 0.0211(15) Uani 1 1 d . . . . .
C36 C 0.4168(3) 0.6446(6) 0.4504(3) 0.0218(15) Uani 1 1 d . . . . .
C37 C 0.4583(3) 0.6607(6) 0.4186(3) 0.0267(16) Uani 1 1 d . . . . .
H37 H 0.470183 0.735871 0.411572 0.032 Uiso 1 1 calc R U . . .
C38 C 0.4825(3) 0.5697(6) 0.3969(3) 0.0287(17) Uani 1 1 d . . . . .
H38 H 0.511111 0.581897 0.375107 0.034 Uiso 1 1 calc R U . . .
C39 C 0.4652(3) 0.4590(6) 0.4068(3) 0.0247(16) Uani 1 1 d . . . . .
H39 H 0.481818 0.395898 0.391522 0.030 Uiso 1 1 calc R U . . .
C40 C 0.4238(3) 0.4413(6) 0.4390(3) 0.0255(15) Uani 1 1 d . . . . .
H40 H 0.412653 0.365603 0.445889 0.031 Uiso 1 1 calc R U . . .
C41 C 0.3981(3) 0.5326(6) 0.4614(3) 0.0192(14) Uani 1 1 d . . . . .
C42 C 0.2992(3) 0.7282(6) 0.4486(3) 0.0236(15) Uani 1 1 d . . . . .
C43 C 0.2590(3) 0.8017(6) 0.4113(3) 0.0254(16) Uani 1 1 d . . . . .
H43 H 0.274032 0.871950 0.400912 0.030 Uiso 1 1 calc R U . . .
C44 C 0.1966(4) 0.7717(7) 0.3891(3) 0.0305(18) Uani 1 1 d . . . . .
H44 H 0.168988 0.822530 0.364424 0.037 Uiso 1 1 calc R U . . .
C45 C 0.1748(4) 0.6687(7) 0.4030(3) 0.0283(17) Uani 1 1 d . . . . .
H45 H 0.132442 0.648292 0.387666 0.034 Uiso 1 1 calc R U . . .
C46 C 0.2152(4) 0.5952(6) 0.4394(4) 0.0297(17) Uani 1 1 d . . . . .
H46 H 0.199633 0.525314 0.449549 0.036 Uiso 1 1 calc R U . . .
C47 C 0.2781(3) 0.6210(6) 0.4615(3) 0.0234(15) Uani 1 1 d . . . . .
C48 C 0.3216(3) 0.3886(6) 0.5319(3) 0.0230(15) Uani 1 1 d . . . . .
C49 C 0.3649(4) 0.2992(7) 0.5434(3) 0.0297(18) Uani 1 1 d . . . . .
H49 H 0.401724 0.305051 0.531267 0.036 Uiso 1 1 calc R U . . .
C50 C 0.3548(3) 0.2023(6) 0.5720(3) 0.0279(17) Uani 1 1 d . . . . .
H50 H 0.384535 0.142320 0.578746 0.033 Uiso 1 1 calc R U . . .
C51 C 0.3018(3) 0.1916(6) 0.5912(3) 0.0226(15) Uani 1 1 d . . . . .
C52 C 0.2591(3) 0.2800(6) 0.5793(3) 0.0209(14) Uani 1 1 d . . . . .
H52 H 0.222288 0.273976 0.591505 0.025 Uiso 1 1 calc R U . . .
C53 C 0.2681(3) 0.3758(6) 0.5507(3) 0.0217(15) Uani 1 1 d . . . . .
H53 H 0.237670 0.434467 0.543433 0.026 Uiso 1 1 calc R U . . .
C54 C 0.2931(3) 0.0934(5) 0.6264(3) 0.0184(14) Uani 1 1 d . . . . .
C55 C 0.3429(3) 0.0291(6) 0.6576(4) 0.0300(18) Uani 1 1 d . . . . .
H55 H 0.383887 0.044864 0.655530 0.036 Uiso 1 1 calc R U . . .
C56 C 0.3324(3) -0.0574(6) 0.6916(4) 0.0306(18) Uani 1 1 d . . . . .
H56 H 0.367072 -0.099797 0.712806 0.037 Uiso 1 1 calc R U . . .
C57 C 0.2276(3) -0.0243(6) 0.6662(3) 0.0184(13) Uani 1 1 d . . . . .
H57 H 0.187018 -0.042116 0.668936 0.022 Uiso 1 1 calc R U . . .
C58 C 0.2347(3) 0.0634(6) 0.6312(3) 0.0214(14) Uani 1 1 d . . . . .
H58 H 0.199173 0.103928 0.610146 0.026 Uiso 1 1 calc R U . . .
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 177.94(7) . . ?
P2 Au2 Cl2 177.24(9) . . ?
N2 Zn1 N1 94.9(2) . . ?
N2 Zn1 Cl3 109.08(17) . . ?
N1 Zn1 Cl3 108.64(17) . . ?
N2 Zn1 Cl4 107.43(17) . . ?
N1 Zn1 Cl4 106.77(17) . . ?
Cl3 Zn1 Cl4 125.66(8) . . ?
C1 P1 C13 101.7(3) . . ?
C1 P1 C7 103.8(3) . . ?
C13 P1 C7 102.4(3) . . ?
C1 P1 Au1 114.4(2) . . ?
C13 P1 Au1 117.3(2) . . ?
C7 P1 Au1 115.2(2) . . ?
C42 P2 C36 100.7(3) . . ?
C42 P2 C30 103.3(3) . . ?
C36 P2 C30 102.8(3) . . ?
C42 P2 Au2 117.4(2) . . ?
C36 P2 Au2 118.2(2) . . ?
C30 P2 Au2 112.4(2) . . ?
C19 Si1 C6 110.7(3) . . ?
C19 Si1 C18 114.4(3) . . ?
C6 Si1 C18 101.6(3) . . ?
C19 Si1 C12 122.5(3) . . ?
C6 Si1 C12 104.1(3) . . ?
C18 Si1 C12 101.0(3) . . ?
C48 Si2 C35 110.2(3) . . ?
C48 Si2 C41 119.4(3) . . ?
C35 Si2 C41 103.0(3) . . ?
C48 Si2 C47 120.0(3) . . ?
C35 Si2 C47 102.1(3) . . ?
C41 Si2 C47 99.5(3) . . ?
C27 N1 C28 117.4(6) . . ?
C27 N1 Zn1 119.8(5) . . ?
C28 N1 Zn1 122.3(5) . . ?
C57 N2 C56 117.2(6) . . ?
C57 N2 Zn1 120.1(5) . . ?
C56 N2 Zn1 120.7(5) . . ?
C2 C1 C6 119.9(7) . . ?
C2 C1 P1 122.3(6) . . ?
C6 C1 P1 117.8(5) . . ?
C3 C2 C1 120.9(7) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.6(7) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 120.3(7) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 121.8(7) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C1 117.5(6) . . ?
C5 C6 Si1 128.4(5) . . ?
C1 C6 Si1 114.0(5) . . ?
C8 C7 C12 120.8(7) . . ?
C8 C7 P1 121.3(6) . . ?
C12 C7 P1 117.7(5) . . ?
C7 C8 C9 120.5(7) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.0(7) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.7(7) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 121.0(7) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C7 117.0(7) . . ?
C11 C12 Si1 129.4(6) . . ?
C7 C12 Si1 113.4(5) . . ?
C14 C13 C18 121.0(6) . . ?
C14 C13 P1 122.0(6) . . ?
C18 C13 P1 116.9(5) . . ?
C13 C14 C15 120.2(7) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 119.6(7) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 120.5(7) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.2(7) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 118.4(7) . . ?
C17 C18 Si1 126.8(5) . . ?
C13 C18 Si1 114.8(5) . . ?
C24 C19 C20 117.1(7) . . ?
C24 C19 Si1 116.0(5) . . ?
C20 C19 Si1 127.0(6) . . ?
C21 C20 C19 120.9(7) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C22 C21 C20 121.2(7) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 118.9(7) . . ?
C21 C22 C25 120.4(6) . . ?
C23 C22 C25 120.6(7) . . ?
C22 C23 C24 120.2(7) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 121.6(7) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C26 C25 C29 117.4(6) . . ?
C26 C25 C22 121.8(6) . . ?
C29 C25 C22 120.8(6) . . ?
C27 C26 C25 119.5(6) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N1 C27 C26 122.9(6) . . ?
N1 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
N1 C28 C29 123.3(7) . . ?
N1 C28 H28 118.4 . . ?
C29 C28 H28 118.4 . . ?
C28 C29 C25 119.5(7) . . ?
C28 C29 H29 120.2 . . ?
C25 C29 H29 120.2 . . ?
C31 C30 C35 121.9(7) . . ?
C31 C30 P2 121.3(5) . . ?
C35 C30 P2 116.7(6) . . ?
C30 C31 C32 119.5(7) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 H31 120.3 . . ?
C33 C32 C31 120.4(7) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 119.5(7) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 121.2(7) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C30 117.5(7) . . ?
C34 C35 Si2 126.4(5) . . ?
C30 C35 Si2 116.1(5) . . ?
C37 C36 C41 120.6(6) . . ?
C37 C36 P2 121.9(6) . . ?
C41 C36 P2 117.4(5) . . ?
C38 C37 C36 120.8(7) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 120.1(7) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 119.9(7) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 121.3(7) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C40 C41 C36 117.3(6) . . ?
C40 C41 Si2 128.2(5) . . ?
C36 C41 Si2 114.5(5) . . ?
C43 C42 C47 120.3(7) . . ?
C43 C42 P2 120.6(6) . . ?
C47 C42 P2 118.9(5) . . ?
C42 C43 C44 119.8(7) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 H43 120.1 . . ?
C45 C44 C43 120.4(7) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 119.6(7) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C45 C46 C47 121.8(7) . . ?
C45 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C46 C47 C42 118.0(7) . . ?
C46 C47 Si2 128.1(6) . . ?
C42 C47 Si2 113.8(5) . . ?
C53 C48 C49 117.2(7) . . ?
C53 C48 Si2 121.0(5) . . ?
C49 C48 Si2 120.8(5) . . ?
C50 C49 C48 121.2(7) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C49 C50 C51 120.9(7) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C52 C51 C50 117.5(7) . . ?
C52 C51 C54 120.8(6) . . ?
C50 C51 C54 121.5(6) . . ?
C53 C52 C51 122.2(7) . . ?
C53 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
C52 C53 C48 121.0(6) . . ?
C52 C53 H53 119.5 . . ?
C48 C53 H53 119.5 . . ?
C58 C54 C55 116.5(6) . . ?
C58 C54 C51 121.4(6) . . ?
C55 C54 C51 122.1(6) . . ?
C56 C55 C54 119.6(7) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
N2 C56 C55 123.6(7) . . ?
N2 C56 H56 118.2 . . ?
C55 C56 H56 118.2 . . ?
N2 C57 C58 122.3(6) . . ?
N2 C57 H57 118.9 . . ?
C58 C57 H57 118.9 . . ?
C57 C58 C54 120.9(7) . . ?
C57 C58 H58 119.6 . . ?
C54 C58 H58 119.6 . . ?
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 2.2214(19) . ?
Au1 Cl1 2.2727(19) . ?
Au2 P2 2.2189(19) . ?
Au2 Cl2 2.282(2) . ?
Zn1 N2 2.047(6) . ?
Zn1 N1 2.065(6) . ?
Zn1 Cl3 2.202(2) . ?
Zn1 Cl4 2.2146(18) . ?
P1 C1 1.805(8) . ?
P1 C13 1.809(7) . ?
P1 C7 1.824(7) . ?
P2 C42 1.806(8) . ?
P2 C36 1.820(7) . ?
P2 C30 1.834(7) . ?
Si1 C19 1.852(8) . ?
Si1 C6 1.867(7) . ?
Si1 C18 1.869(7) . ?
Si1 C12 1.875(8) . ?
Si2 C48 1.851(7) . ?
Si2 C35 1.865(8) . ?
Si2 C41 1.880(7) . ?
Si2 C47 1.885(7) . ?
N1 C27 1.333(9) . ?
N1 C28 1.346(9) . ?
N2 C57 1.337(8) . ?
N2 C56 1.342(9) . ?
C1 C2 1.391(9) . ?
C1 C6 1.433(10) . ?
C2 C3 1.379(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(10) . ?
C5 H5 0.9500 . ?
C7 C8 1.374(10) . ?
C7 C12 1.442(10) . ?
C8 C9 1.382(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.378(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(10) . ?
C11 H11 0.9500 . ?
C13 C14 1.375(10) . ?
C13 C18 1.432(9) . ?
C14 C15 1.394(10) . ?
C14 H14 0.9500 . ?
C15 C16 1.406(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(10) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(9) . ?
C17 H17 0.9500 . ?
C19 C24 1.405(10) . ?
C19 C20 1.407(9) . ?
C20 C21 1.388(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(10) . ?
C22 C25 1.494(9) . ?
C23 C24 1.391(10) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.385(9) . ?
C25 C29 1.394(10) . ?
C26 C27 1.385(10) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.364(10) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.387(10) . ?
C30 C35 1.405(9) . ?
C31 C32 1.392(10) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.411(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(10) . ?
C34 H34 0.9500 . ?
C36 C37 1.380(10) . ?
C36 C41 1.427(9) . ?
C37 C38 1.369(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(9) . ?
C40 H40 0.9500 . ?
C42 C43 1.395(10) . ?
C42 C47 1.410(10) . ?
C43 C44 1.398(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.379(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.386(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.396(10) . ?
C46 H46 0.9500 . ?
C48 C53 1.401(9) . ?
C48 C49 1.402(10) . ?
C49 C50 1.389(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.394(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(9) . ?
C51 C54 1.487(9) . ?
C52 C53 1.371(9) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C58 1.386(9) . ?
C54 C55 1.390(10) . ?
C55 C56 1.374(10) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.378(9) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.021 0.250 682 314 '4x CHCl3 '
2 0.750 -0.015 0.750 682 314 '4x CHCl3 '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
-1 0 1 1.093
0 0 2 1.720
