#------------------------------------------------------------------------------
#$Date: 2022-05-11 01:51:28 +0300 (Wed, 11 May 2022) $
#$Revision: 275309 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/02/7710218.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_7710218
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 Cl6 Hg2 N2 P2 Si2 Zn, 0.5(C H Cl3)'
_chemical_formula_sum            'C58.5 H40.5 Cl7.5 Hg2 N2 P2 Si2 Zn'
_chemical_formula_weight         1621.97
_chemical_name_common            12
_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                103.273(2)
_cell_angle_beta                 108.510(2)
_cell_angle_gamma                92.932(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6330(15)
_cell_length_b                   13.5711(16)
_cell_length_c                   18.252(3)
_cell_measurement_reflns_used    6547
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.71
_cell_measurement_theta_min      2.21
_cell_volume                     2861.8(7)
_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 0.972
_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  0.1091
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            89651
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.683
_diffrn_reflns_theta_min         1.709
_exptl_absorpt_coefficient_mu    6.256
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_description       plate
_exptl_crystal_F_000             1562
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.901
_refine_diff_density_min         -1.882
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     663
_refine_ls_number_reflns         17253
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0471P)²+10.7084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11971
_reflns_number_total             17253
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00728b2.cif
_cod_data_source_block           12
_cod_original_formula_sum        'C58.50 H40.50 Cl7.50 Hg2 N2 P2 Si2 Zn'
_cod_database_code               7710218
_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   0.340
_shelx_estimated_absorpt_t_max   0.634
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
Hg1A Hg -0.54874(13) -0.32364(18) 0.29415(6) 0.0371(3) Uani 0.819(9) 1 d . . P A
1
Cl3A Cl -0.7083(3) -0.3433(4) 0.3402(3) 0.0671(13) Uani 0.819(9) 1 d . . P A 1
Hg1B Hg -0.5140(12) -0.3519(6) 0.3010(2) 0.0460(17) Uani 0.181(9) 1 d . . P A 2
Cl3B Cl -0.650(3) -0.3799(17) 0.3620(14) 0.086(9) Uani 0.181(9) 1 d . . P A 2
Hg2 Hg 1.42957(2) 1.49327(2) 1.09441(2) 0.02701(7) Uani 1 1 d . . . . .
Zn1 Zn 0.24644(6) 0.75564(5) 0.79089(4) 0.02271(15) Uani 1 1 d . . . . .
Cl1 Cl -0.64311(16) -0.33138(14) 0.14701(12) 0.0431(4) Uani 1 1 d . . . . .
Cl2 Cl -0.47282(16) -0.49619(16) 0.26077(11) 0.0432(5) Uani 1 1 d . . . . .
Cl4 Cl 1.60692(13) 1.55672(13) 1.09378(10) 0.0314(3) Uani 1 1 d . . . . .
Cl5 Cl 0.29607(13) 0.73989(13) 0.91542(9) 0.0301(3) Uani 1 1 d . . . . .
Cl6 Cl 0.11428(14) 0.85464(14) 0.75368(12) 0.0375(4) Uani 1 1 d . . . . .
P1 P -0.40067(15) -0.18335(14) 0.36604(10) 0.0302(4) Uani 1 1 d . . . . .
P2 P 1.26566(12) 1.36810(11) 1.04536(9) 0.0193(3) Uani 1 1 d . . . . .
Si1 Si -0.22753(17) 0.00209(15) 0.45648(11) 0.0319(4) Uani 1 1 d . . . . .
Si2 Si 1.06408(13) 1.20434(12) 0.97505(10) 0.0193(3) Uani 1 1 d . . . . .
N2 N 0.3903(4) 0.8233(4) 0.7805(3) 0.0247(11) Uani 1 1 d . . . . .
C1 C -0.4578(6) -0.0643(6) 0.3822(4) 0.0359(16) Uani 1 1 d . . . . .
C2 C -0.5726(7) -0.0573(9) 0.3520(5) 0.054(2) Uani 1 1 d . . . . .
H2 H -0.626497 -0.116592 0.325139 0.064 Uiso 1 1 calc R U . . .
C3 C -0.6053(9) 0.0409(11) 0.3630(6) 0.075(4) Uani 1 1 d . . . . .
H3 H -0.682673 0.048243 0.341867 0.090 Uiso 1 1 calc R U . . .
C4 C -0.5282(12) 0.1258(10) 0.4035(7) 0.078(4) Uani 1 1 d . . . . .
H4 H -0.552821 0.191243 0.410305 0.094 Uiso 1 1 calc R U . . .
C5 C -0.4189(9) 0.1187(8) 0.4335(6) 0.060(3) Uani 1 1 d . . . . .
H5 H -0.367168 0.179008 0.462114 0.072 Uiso 1 1 calc R U . . .
C6 C -0.3784(7) 0.0235(6) 0.4237(4) 0.0374(17) Uani 1 1 d . . . . .
C7 C -0.3007(6) -0.1574(5) 0.3190(4) 0.0264(13) Uani 1 1 d . . . . .
C8 C -0.3059(6) -0.2198(5) 0.2452(4) 0.0305(14) Uani 1 1 d . . . . .
H8 H -0.363680 -0.276211 0.218337 0.037 Uiso 1 1 calc R U . . .
C9 C -0.2271(6) -0.1991(6) 0.2116(4) 0.0339(16) Uani 1 1 d . . . . .
H9 H -0.230000 -0.241175 0.161381 0.041 Uiso 1 1 calc R U . . .
C10 C -0.1438(6) -0.1171(6) 0.2508(4) 0.0337(16) Uani 1 1 d . . . . .
H10 H -0.089411 -0.103090 0.227318 0.040 Uiso 1 1 calc R U . . .
C11 C -0.1381(6) -0.0547(5) 0.3240(4) 0.0315(15) Uani 1 1 d . . . . .
H11 H -0.079528 0.001263 0.349901 0.038 Uiso 1 1 calc R U . . .
C12 C -0.2151(5) -0.0720(5) 0.3597(4) 0.0257(13) Uani 1 1 d . . . . .
C13 C -0.3098(6) -0.1879(5) 0.4644(4) 0.0302(14) Uani 1 1 d . . . . .
C14 C -0.3169(6) -0.2726(6) 0.4933(5) 0.0381(17) Uani 1 1 d . . . . .
H14 H -0.370762 -0.330514 0.461575 0.046 Uiso 1 1 calc R U . . .
C15 C -0.2448(8) -0.2731(8) 0.5692(6) 0.055(2) Uani 1 1 d . . . . .
H15 H -0.248057 -0.331526 0.589153 0.066 Uiso 1 1 calc R U . . .
C16 C -0.1690(7) -0.1875(8) 0.6145(5) 0.056(3) Uani 1 1 d . . . . .
H16 H -0.122190 -0.186237 0.667048 0.067 Uiso 1 1 calc R U . . .
C17 C -0.1593(6) -0.1035(7) 0.5854(5) 0.0431(19) Uani 1 1 d . . . . .
H17 H -0.104473 -0.046519 0.617641 0.052 Uiso 1 1 calc R U . . .
C18 C -0.2282(6) -0.1009(5) 0.5100(4) 0.0314(15) Uani 1 1 d . . . . .
C19 C -0.1276(7) 0.1220(6) 0.5134(4) 0.0404(18) Uani 1 1 d . . . . .
C20 C -0.0721(10) 0.1754(8) 0.4762(6) 0.077(3) Uani 1 1 d . . . . .
H20 H -0.081160 0.149140 0.421284 0.092 Uiso 1 1 calc R U . . .
C21 C -0.0030(11) 0.2676(8) 0.5203(6) 0.087(4) Uani 1 1 d . . . . .
H21 H 0.039019 0.300859 0.495816 0.104 Uiso 1 1 calc R U . . .
C22 C 0.0056(7) 0.3106(6) 0.5967(4) 0.0419(19) Uani 1 1 d . . . . .
C23 C -0.0428(7) 0.2575(6) 0.6349(5) 0.047(2) Uani 1 1 d . . . . .
H23 H -0.030869 0.283945 0.690204 0.057 Uiso 1 1 calc R U . . .
C24 C -0.1105(8) 0.1635(6) 0.5930(5) 0.050(2) Uani 1 1 d . . . . .
H24 H -0.145247 0.127791 0.620244 0.060 Uiso 1 1 calc R U . . .
C25A C 0.0878(11) 0.4094(7) 0.6415(7) 0.0355(8) Uiso 0.383(8) 1 d G U P B 1
C26A C 0.0986(11) 0.4812(9) 0.6000(5) 0.0355(8) Uiso 0.383(8) 1 d G U P B 1
H26A H 0.067918 0.463463 0.543221 0.043 Uiso 0.383(8) 1 calc R U P B 1
C27A C 0.1542(11) 0.5789(8) 0.6415(7) 0.0355(8) Uiso 0.383(8) 1 d G U P B 1
H27A H 0.161530 0.627984 0.613145 0.043 Uiso 0.383(8) 1 calc R U P B 1
N1A N 0.1991(10) 0.6049(7) 0.7246(7) 0.0355(8) Uiso 0.383(8) 1 d G U P B 1
C28A C 0.1883(11) 0.5331(10) 0.7661(5) 0.0355(8) Uiso 0.383(8) 1 d G U P B 1
H28A H 0.218971 0.550855 0.822854 0.043 Uiso 0.383(8) 1 calc R U P B 1
C29A C 0.1327(11) 0.4354(9) 0.7246(7) 0.0355(8) Uiso 0.383(8) 1 d G U P B 1
H29A H 0.125359 0.386333 0.752932 0.043 Uiso 0.383(8) 1 calc R U P B 1
C25B C 0.0620(6) 0.4189(4) 0.6396(5) 0.0355(8) Uiso 0.617(8) 1 d G U P B 2
C26B C 0.0278(6) 0.5019(6) 0.6099(4) 0.0355(8) Uiso 0.617(8) 1 d G U P B 2
H26B H -0.034863 0.492122 0.562183 0.043 Uiso 0.617(8) 1 calc R U P B 2
C27B C 0.0854(6) 0.5993(5) 0.6502(4) 0.0355(8) Uiso 0.617(8) 1 d G U P B 2
H27B H 0.062020 0.656100 0.629886 0.043 Uiso 0.617(8) 1 calc R U P B 2
N1B N 0.1771(6) 0.6137(5) 0.7200(4) 0.0355(8) Uiso 0.617(8) 1 d G U P B 2
C28B C 0.2113(5) 0.5306(6) 0.7497(4) 0.0355(8) Uiso 0.617(8) 1 d G U P B 2
H28B H 0.274016 0.540394 0.797451 0.043 Uiso 0.617(8) 1 calc R U P B 2
C29B C 0.1538(7) 0.4332(5) 0.7095(5) 0.0355(8) Uiso 0.617(8) 1 d G U P B 2
H29B H 0.177134 0.376415 0.729750 0.043 Uiso 0.617(8) 1 calc R U P B 2
C30 C 1.1504(5) 1.3945(5) 0.9666(4) 0.0206(12) Uani 1 1 d . . . . .
C31 C 1.1507(5) 1.4852(5) 0.9439(4) 0.0270(13) Uani 1 1 d . . . . .
H31 H 1.214265 1.536606 0.968717 0.032 Uiso 1 1 calc R U . . .
C32 C 1.0572(6) 1.5000(5) 0.8845(5) 0.0364(17) Uani 1 1 d . . . . .
H32 H 1.055931 1.562179 0.868870 0.044 Uiso 1 1 calc R U . . .
C33 C 0.9660(6) 1.4244(5) 0.8482(4) 0.0347(16) Uani 1 1 d . . . . .
H33 H 0.903090 1.434571 0.806675 0.042 Uiso 1 1 calc R U . . .
C34 C 0.9642(5) 1.3336(5) 0.8710(4) 0.0272(13) Uani 1 1 d . . . . .
H34 H 0.899850 1.283108 0.845615 0.033 Uiso 1 1 calc R U . . .
C35 C 1.0561(5) 1.3162(5) 0.9308(4) 0.0222(12) Uani 1 1 d . . . . .
C36 C 1.1973(5) 1.3464(4) 1.1152(4) 0.0202(11) Uani 1 1 d . . . . .
C37 C 1.2343(5) 1.4027(5) 1.1946(4) 0.0249(13) Uani 1 1 d . . . . .
H37 H 1.298693 1.453138 1.214735 0.030 Uiso 1 1 calc R U . . .
C38 C 1.1765(6) 1.3848(5) 1.2444(4) 0.0284(14) Uani 1 1 d . . . . .
H38 H 1.200780 1.423527 1.298622 0.034 Uiso 1 1 calc R U . . .
C39 C 1.0847(6) 1.3116(5) 1.2156(4) 0.0266(13) Uani 1 1 d . . . . .
H39 H 1.046322 1.299433 1.250363 0.032 Uiso 1 1 calc R U . . .
C40 C 1.0462(5) 1.2543(5) 1.1357(4) 0.0226(12) Uani 1 1 d . . . . .
H40 H 0.981865 1.203904 1.116580 0.027 Uiso 1 1 calc R U . . .
C41 C 1.1024(5) 1.2712(4) 1.0843(4) 0.0208(12) Uani 1 1 d . . . . .
C42 C 1.2932(5) 1.2407(4) 1.0039(3) 0.0192(11) Uani 1 1 d . . . . .
C43 C 1.4009(5) 1.2220(5) 1.0064(3) 0.0203(12) Uani 1 1 d . . . . .
H43 H 1.460847 1.276721 1.025904 0.024 Uiso 1 1 calc R U . . .
C44 C 1.4205(5) 1.1217(5) 0.9801(4) 0.0226(12) Uani 1 1 d . . . . .
H44 H 1.494018 1.107987 0.981369 0.027 Uiso 1 1 calc R U . . .
C45 C 1.3329(5) 1.0426(5) 0.9522(4) 0.0223(12) Uani 1 1 d . . . . .
H45 H 1.346645 0.974409 0.934908 0.027 Uiso 1 1 calc R U . . .
C46 C 1.2250(5) 1.0619(4) 0.9491(3) 0.0204(12) Uani 1 1 d . . . . .
H46 H 1.165854 1.006445 0.929870 0.025 Uiso 1 1 calc R U . . .
C47 C 1.2016(5) 1.1608(4) 0.9735(4) 0.0200(12) Uani 1 1 d . . . . .
C48 C 0.9309(5) 1.1148(4) 0.9285(4) 0.0200(11) Uani 1 1 d . . . . .
C49 C 0.8359(5) 1.1536(5) 0.9430(4) 0.0242(13) Uani 1 1 d . . . . .
H49 H 0.844618 1.219703 0.977640 0.029 Uiso 1 1 calc R U . . .
C50 C 0.7302(5) 1.0966(5) 0.9075(4) 0.0222(12) Uani 1 1 d . . . . .
H50 H 0.667244 1.124414 0.917808 0.027 Uiso 1 1 calc R U . . .
C51 C 0.7150(5) 0.9993(4) 0.8571(3) 0.0193(11) Uani 1 1 d . . . . .
C52 C 0.8080(5) 0.9605(4) 0.8409(3) 0.0193(11) Uani 1 1 d . . . . .
H52 H 0.798778 0.894357 0.806143 0.023 Uiso 1 1 calc R U . . .
C53 C 0.9132(5) 1.0180(4) 0.8754(4) 0.0214(12) Uani 1 1 d . . . . .
H53 H 0.975163 0.991267 0.862782 0.026 Uiso 1 1 calc R U . . .
C54 C 0.6019(5) 0.9367(4) 0.8233(3) 0.0185(11) Uani 1 1 d . . . . .
C55 C 0.5034(5) 0.9818(5) 0.8078(4) 0.0218(12) Uani 1 1 d . . . . .
H55 H 0.507404 1.053132 0.812075 0.026 Uiso 1 1 calc R U . . .
C56 C 0.3999(5) 0.9242(5) 0.7864(4) 0.0240(12) Uani 1 1 d . . . . .
H56 H 0.333750 0.956594 0.775496 0.029 Uiso 1 1 calc R U . . .
C57 C 0.4840(5) 0.7780(5) 0.7911(4) 0.0257(13) Uani 1 1 d . . . . .
H57 H 0.477384 0.706068 0.783645 0.031 Uiso 1 1 calc R U . . .
C58 C 0.5895(5) 0.8317(5) 0.8123(4) 0.0240(13) Uani 1 1 d . . . . .
H58 H 0.653804 0.796694 0.819326 0.029 Uiso 1 1 calc R U . . .
C59A C 0.3006(18) 0.543(2) 0.5372(15) 0.112(2) Uiso 0.214(4) 1 d D U P C -1
H59A H 0.296082 0.491818 0.567967 0.134 Uiso 0.214(4) 1 calc R U P C -1
Cl7A Cl 0.1781(18) 0.520(2) 0.4530(14) 0.146(3) Uiso 0.214(4) 1 d D U P C -1
Cl8A Cl 0.315(2) 0.6655(17) 0.5989(13) 0.146(3) Uiso 0.214(4) 1 d D U P C -1
Cl9A Cl 0.4202(18) 0.5324(18) 0.5083(15) 0.146(3) Uiso 0.214(4) 1 d D U P C -1
C59B C 0.3703(16) 0.5897(17) 0.4851(11) 0.112(2) Uiso 0.286(4) 1 d D U P C -2
H59B H 0.377665 0.654440 0.468654 0.134 Uiso 0.286(4) 1 calc R U P C -2
Cl7B Cl 0.2322(14) 0.5475(16) 0.4734(12) 0.146(3) Uiso 0.286(4) 1 d D U P C -2
Cl8B Cl 0.4280(15) 0.6068(14) 0.5889(10) 0.146(3) Uiso 0.286(4) 1 d D U P C -2
Cl9B Cl 0.4233(15) 0.4894(14) 0.4333(10) 0.146(3) Uiso 0.286(4) 1 d D U P C -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'
Hg Hg -2.3894 9.2266 '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 Hg1A Cl3A 119.61(10) . . ?
P1 Hg1A Cl1 114.46(10) . . ?
Cl3A Hg1A Cl1 103.01(12) . . ?
P1 Hg1A Cl2 112.65(10) . . ?
Cl3A Hg1A Cl2 111.11(11) . . ?
Cl1 Hg1A Cl2 92.35(7) . . ?
Cl2 Hg1B Cl3B 104.9(6) . . ?
Cl2 Hg1B P1 132.7(7) . . ?
Cl3B Hg1B P1 111.2(5) . . ?
Cl2 Hg1B Cl1 96.15(14) . . ?
Cl3B Hg1B Cl1 104.5(6) . . ?
P1 Hg1B Cl1 103.0(3) . . ?
Cl4 Hg2 P2 152.11(6) . . ?
Cl4 Hg2 Cl1 100.21(6) . 1_776 ?
P2 Hg2 Cl1 104.40(6) . 1_776 ?
Cl4 Hg2 Cl2 89.79(6) . 1_776 ?
P2 Hg2 Cl2 105.53(5) . 1_776 ?
Cl1 Hg2 Cl2 84.01(6) 1_776 1_776 ?
N1B Zn1 N2 118.5(3) . . ?
N1A Zn1 N2 113.2(4) . . ?
N1B Zn1 Cl5 105.4(2) . . ?
N1A Zn1 Cl5 101.9(3) . . ?
N2 Zn1 Cl5 105.85(15) . . ?
N1B Zn1 Cl6 104.4(2) . . ?
N1A Zn1 Cl6 112.6(3) . . ?
N2 Zn1 Cl6 105.33(16) . . ?
Cl5 Zn1 Cl6 118.07(8) . . ?
Hg1A Cl1 Hg2 94.40(9) . 1_334 ?
Hg2 Cl1 Hg1B 83.8(3) 1_334 . ?
Hg1A Cl2 Hg2 89.19(6) . 1_334 ?
C7 P1 C1 102.6(3) . . ?
C7 P1 C13 102.3(3) . . ?
C1 P1 C13 105.1(3) . . ?
C7 P1 Hg1A 117.6(2) . . ?
C1 P1 Hg1A 110.8(3) . . ?
C13 P1 Hg1A 116.8(2) . . ?
C7 P1 Hg1B 112.5(3) . . ?
C1 P1 Hg1B 124.7(5) . . ?
C13 P1 Hg1B 107.4(3) . . ?
C30 P2 C36 102.2(3) . . ?
C30 P2 C42 105.4(3) . . ?
C36 P2 C42 102.6(3) . . ?
C30 P2 Hg2 113.9(2) . . ?
C36 P2 Hg2 118.4(2) . . ?
C42 P2 Hg2 112.85(19) . . ?
C6 Si1 C19 113.4(4) . . ?
C6 Si1 C12 101.4(3) . . ?
C19 Si1 C12 118.3(3) . . ?
C6 Si1 C18 102.8(3) . . ?
C19 Si1 C18 117.1(3) . . ?
C12 Si1 C18 101.5(3) . . ?
C48 Si2 C35 111.2(3) . . ?
C48 Si2 C47 121.2(3) . . ?
C35 Si2 C47 104.0(3) . . ?
C48 Si2 C41 116.8(3) . . ?
C35 Si2 C41 100.7(3) . . ?
C47 Si2 C41 100.4(3) . . ?
C57 N2 C56 118.1(5) . . ?
C57 N2 Zn1 121.3(4) . . ?
C56 N2 Zn1 117.9(4) . . ?
C2 C1 C6 121.2(8) . . ?
C2 C1 P1 122.9(7) . . ?
C6 C1 P1 115.8(5) . . ?
C1 C2 C3 117.4(10) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
C4 C3 C2 121.3(9) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 121.1(10) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 121.4(11) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 117.6(8) . . ?
C5 C6 Si1 126.2(7) . . ?
C1 C6 Si1 116.1(5) . . ?
C8 C7 C12 120.9(6) . . ?
C8 C7 P1 121.0(5) . . ?
C12 C7 P1 118.1(5) . . ?
C9 C8 C7 119.6(6) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 119.8(6) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 121.0(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 121.3(6) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C7 117.4(6) . . ?
C11 C12 Si1 129.5(5) . . ?
C7 C12 Si1 113.1(5) . . ?
C14 C13 C18 121.1(7) . . ?
C14 C13 P1 121.9(5) . . ?
C18 C13 P1 117.0(5) . . ?
C13 C14 C15 120.0(8) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 118.8(8) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 121.6(8) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C18 121.1(8) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 117.2(7) . . ?
C17 C18 Si1 128.8(6) . . ?
C13 C18 Si1 113.9(5) . . ?
C24 C19 C20 117.5(7) . . ?
C24 C19 Si1 120.7(6) . . ?
C20 C19 Si1 121.7(6) . . ?
C19 C20 C21 119.6(9) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 121.7(9) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 119.2(7) . . ?
C21 C22 C25B 121.9(8) . . ?
C23 C22 C25B 118.8(7) . . ?
C21 C22 C25A 117.9(8) . . ?
C23 C22 C25A 121.9(8) . . ?
C22 C23 C24 120.2(8) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 121.4(8) . . ?
C19 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C26A C25A C29A 120.0 . . ?
C26A C25A C22 118.9(8) . . ?
C29A C25A C22 119.9(8) . . ?
C27A C26A C25A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C26A C27A N1A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
N1A C27A H27A 120.0 . . ?
C28A N1A C27A 120.0 . . ?
C28A N1A Zn1 116.6(7) . . ?
C27A N1A Zn1 121.6(6) . . ?
N1A C28A C29A 120.0 . . ?
N1A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C28A C29A C25A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C25A C29A H29A 120.0 . . ?
C26B C25B C29B 120.0 . . ?
C26B C25B C22 122.3(6) . . ?
C29B C25B C22 117.6(6) . . ?
C27B C26B C25B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C26B C27B N1B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
N1B C27B H27B 120.0 . . ?
C27B N1B C28B 120.0 . . ?
C27B N1B Zn1 121.3(4) . . ?
C28B N1B Zn1 117.9(4) . . ?
N1B C28B C29B 120.0 . . ?
N1B C28B H28B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C28B C29B C25B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C25B C29B H29B 120.0 . . ?
C31 C30 C35 121.8(5) . . ?
C31 C30 P2 123.2(5) . . ?
C35 C30 P2 115.0(4) . . ?
C30 C31 C32 119.2(6) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C33 C32 C31 119.9(6) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 121.5(6) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C35 120.3(6) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 117.4(6) . . ?
C34 C35 Si2 126.3(5) . . ?
C30 C35 Si2 116.2(4) . . ?
C37 C36 C41 121.1(6) . . ?
C37 C36 P2 122.2(5) . . ?
C41 C36 P2 116.7(4) . . ?
C38 C37 C36 119.5(6) . . ?
C38 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C39 C38 C37 120.1(6) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 121.2(6) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C41 C40 C39 119.8(6) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C40 C41 C36 118.2(6) . . ?
C40 C41 Si2 126.8(5) . . ?
C36 C41 Si2 114.9(4) . . ?
C43 C42 C47 121.6(5) . . ?
C43 C42 P2 121.0(4) . . ?
C47 C42 P2 117.3(4) . . ?
C42 C43 C44 119.4(5) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C45 C44 C43 119.9(6) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.5(6) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C47 121.4(5) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C46 C47 C42 117.3(5) . . ?
C46 C47 Si2 128.7(4) . . ?
C42 C47 Si2 114.0(4) . . ?
C53 C48 C49 117.3(5) . . ?
C53 C48 Si2 127.0(4) . . ?
C49 C48 Si2 115.4(4) . . ?
C50 C49 C48 121.0(6) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C49 C50 C51 120.8(6) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C52 118.9(5) . . ?
C50 C51 C54 120.1(5) . . ?
C52 C51 C54 121.0(5) . . ?
C53 C52 C51 120.2(5) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C52 C53 C48 121.7(6) . . ?
C52 C53 H53 119.1 . . ?
C48 C53 H53 119.1 . . ?
C58 C54 C55 116.6(5) . . ?
C58 C54 C51 121.7(5) . . ?
C55 C54 C51 121.5(5) . . ?
C56 C55 C54 120.8(6) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
N2 C56 C55 121.6(6) . . ?
N2 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
N2 C57 C58 122.7(6) . . ?
N2 C57 H57 118.7 . . ?
C58 C57 H57 118.7 . . ?
C57 C58 C54 120.0(6) . . ?
C57 C58 H58 120.0 . . ?
C54 C58 H58 120.0 . . ?
Cl8A C59A Cl7A 110.7(15) . . ?
Cl8A C59A Cl9A 108.3(14) . . ?
Cl7A C59A Cl9A 110.6(15) . . ?
Cl8A C59A H59A 109.0 . . ?
Cl7A C59A H59A 109.0 . . ?
Cl9A C59A H59A 109.0 . . ?
Cl7B C59B Cl8B 97.7(11) . . ?
Cl7B C59B Cl9B 108.2(13) . . ?
Cl8B C59B Cl9B 111.2(13) . . ?
Cl7B C59B H59B 112.9 . . ?
Cl8B C59B H59B 112.9 . . ?
Cl9B C59B H59B 112.9 . . ?
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
Hg1A P1 2.4032(19) . ?
Hg1A Cl3A 2.443(3) . ?
Hg1A Cl1 2.544(3) . ?
Hg1A Cl2 2.592(4) . ?
Hg1B Cl2 2.081(13) . ?
Hg1B Cl3B 2.388(15) . ?
Hg1B P1 2.456(3) . ?
Hg1B Cl1 2.851(9) . ?
Hg2 Cl4 2.3634(16) . ?
Hg2 P2 2.3957(15) . ?
Hg2 Cl1 2.6762(19) 1_776 ?
Hg2 Cl2 2.8576(19) 1_776 ?
Zn1 N1B 2.029(6) . ?
Zn1 N1A 2.070(9) . ?
Zn1 N2 2.076(5) . ?
Zn1 Cl5 2.2219(18) . ?
Zn1 Cl6 2.2322(19) . ?
P1 C7 1.800(7) . ?
P1 C1 1.804(8) . ?
P1 C13 1.814(7) . ?
P2 C30 1.810(6) . ?
P2 C36 1.816(6) . ?
P2 C42 1.819(6) . ?
Si1 C6 1.868(8) . ?
Si1 C19 1.871(7) . ?
Si1 C12 1.880(7) . ?
Si1 C18 1.881(7) . ?
Si2 C48 1.854(6) . ?
Si2 C35 1.869(6) . ?
Si2 C47 1.870(6) . ?
Si2 C41 1.883(6) . ?
N2 C57 1.342(8) . ?
N2 C56 1.345(8) . ?
C1 C2 1.395(11) . ?
C1 C6 1.408(11) . ?
C2 C3 1.404(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.365(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.332(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(11) . ?
C5 H5 0.9500 . ?
C7 C8 1.397(9) . ?
C7 C12 1.425(8) . ?
C8 C9 1.373(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.370(9) . ?
C11 H11 0.9500 . ?
C13 C14 1.380(10) . ?
C13 C18 1.425(9) . ?
C14 C15 1.397(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.375(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(10) . ?
C17 H17 0.9500 . ?
C19 C24 1.374(11) . ?
C19 C20 1.398(13) . ?
C20 C21 1.399(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.349(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.356(11) . ?
C22 C25B 1.513(9) . ?
C22 C25A 1.537(12) . ?
C23 C24 1.403(11) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25A C26A 1.3900 . ?
C25A C29A 1.3900 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A N1A 1.3900 . ?
C27A H27A 0.9500 . ?
N1A C28A 1.3900 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A H29A 0.9500 . ?
C25B C26B 1.3900 . ?
C25B C29B 1.3900 . ?
C26B C27B 1.3900 . ?
C26B H26B 0.9500 . ?
C27B N1B 1.3900 . ?
C27B H27B 0.9500 . ?
N1B C28B 1.3900 . ?
C28B C29B 1.3900 . ?
C28B H28B 0.9500 . ?
C29B H29B 0.9500 . ?
C30 C31 1.386(8) . ?
C30 C35 1.426(8) . ?
C31 C32 1.386(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(8) . ?
C34 H34 0.9500 . ?
C36 C37 1.390(8) . ?
C36 C41 1.407(8) . ?
C37 C38 1.386(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.364(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.399(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.393(8) . ?
C40 H40 0.9500 . ?
C42 C43 1.386(8) . ?
C42 C47 1.418(8) . ?
C43 C44 1.398(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.380(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.388(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(8) . ?
C46 H46 0.9500 . ?
C48 C53 1.401(8) . ?
C48 C49 1.410(8) . ?
C49 C50 1.384(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.399(8) . ?
C51 C54 1.490(8) . ?
C52 C53 1.382(8) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C58 1.387(8) . ?
C54 C55 1.392(8) . ?
C55 C56 1.380(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.379(8) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59A Cl8A 1.744(10) . ?
C59A Cl7A 1.753(10) . ?
C59A Cl9A 1.754(10) . ?
C59A H59A 1.0000 . ?
C59B Cl7B 1.738(10) . ?
C59B Cl8B 1.755(10) . ?
C59B Cl9B 1.760(10) . ?
C59B H59B 1.0000 . ?
