# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4b
_database_code_depnum_ccdc_archive 'CCDC 2155646'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen
Germany
;
_audit_update_record             
;
2022-03-01 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            4b
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H20 N P Si'
_chemical_formula_sum            'C29 H20 N P Si'
_chemical_formula_weight         441.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.2413(3)
_cell_length_b                   10.28157(16)
_cell_length_c                   26.8395(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.2607(17)
_cell_angle_gamma                90
_cell_volume                     4455.09(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30222
_cell_measurement_theta_min      4.06
_cell_measurement_theta_max      71.03

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.732
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_correction_T_min  0.4028
_exptl_absorpt_correction_T_max  0.9736
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46159
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         4.062
_diffrn_reflns_theta_max         70.508
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             8181
_reflns_number_gt                5459
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8181
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_restrained_S_all      0.868
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
P1 P 0.18673(3) 0.85967(5) 0.07371(2) 0.02325(12) Uani 1 1 d . . . . .
P2 P 0.66603(3) 0.56076(5) 0.67578(2) 0.02543(13) Uani 1 1 d . . . . .
Si1 Si 0.05263(3) 0.84160(5) 0.14857(2) 0.01889(12) Uani 1 1 d . . . . .
Si2 Si 0.52436(3) 0.65277(5) 0.59542(2) 0.02107(13) Uani 1 1 d . . . . .
N1 N -0.28185(11) 0.87657(19) 0.39486(7) 0.0321(5) Uani 1 1 d . . . . .
N2 N 0.16323(11) 0.95184(18) 0.34344(7) 0.0320(4) Uani 1 1 d . . . . .
C1 C 0.22067(13) 0.87006(19) 0.14121(8) 0.0231(5) Uani 1 1 d . . . . .
C2 C 0.30476(13) 0.88093(19) 0.15753(8) 0.0269(5) Uani 1 1 d . . . . .
H2 H 0.343976 0.882388 0.133734 0.032 Uiso 1 1 calc R U . . .
C3 C 0.33161(14) 0.8896(2) 0.20806(9) 0.0309(5) Uani 1 1 d . . . . .
H3 H 0.389174 0.894262 0.218976 0.037 Uiso 1 1 calc R U . . .
C4 C 0.27449(14) 0.8915(2) 0.24279(9) 0.0289(5) Uani 1 1 d . . . . .
H4 H 0.292848 0.901781 0.277406 0.035 Uiso 1 1 calc R U . . .
C5 C 0.19020(13) 0.87852(19) 0.22718(8) 0.0252(5) Uani 1 1 d . . . . .
H5 H 0.151493 0.878311 0.251285 0.030 Uiso 1 1 calc R U . . .
C6 C 0.16241(12) 0.86584(18) 0.17657(7) 0.0203(4) Uani 1 1 d . . . . .
C7 C 0.12342(12) 0.71011(19) 0.07453(7) 0.0212(4) Uani 1 1 d . . . . .
C8 C 0.13920(13) 0.6102(2) 0.04201(8) 0.0259(5) Uani 1 1 d . . . . .
H8 H 0.180579 0.620850 0.019904 0.031 Uiso 1 1 calc R U . . .
C9 C 0.09484(14) 0.4952(2) 0.04172(8) 0.0316(5) Uani 1 1 d . . . . .
H9 H 0.106122 0.426845 0.019648 0.038 Uiso 1 1 calc R U . . .
C10 C 0.03439(14) 0.4800(2) 0.07338(9) 0.0334(5) Uani 1 1 d . . . . .
H10 H 0.003891 0.401068 0.073031 0.040 Uiso 1 1 calc R U . . .
C11 C 0.01772(13) 0.5797(2) 0.10596(8) 0.0259(5) Uani 1 1 d . . . . .
H11 H -0.024382 0.568225 0.127515 0.031 Uiso 1 1 calc R U . . .
C12 C 0.06180(12) 0.69571(19) 0.10737(7) 0.0206(4) Uani 1 1 d . . . . .
C13 C 0.10158(12) 0.97984(19) 0.06918(7) 0.0208(4) Uani 1 1 d . . . . .
C14 C 0.09828(13) 1.07092(19) 0.03095(7) 0.0232(5) Uani 1 1 d . . . . .
H14 H 0.141635 1.074416 0.009920 0.028 Uiso 1 1 calc R U . . .
C15 C 0.03251(13) 1.15690(19) 0.02305(7) 0.0230(4) Uani 1 1 d . . . . .
H15 H 0.030547 1.218613 -0.003391 0.028 Uiso 1 1 calc R U . . .
C16 C -0.03035(13) 1.15231(19) 0.05395(7) 0.0239(5) Uani 1 1 d . . . . .
H16 H -0.075958 1.210338 0.048463 0.029 Uiso 1 1 calc R U . . .
C17 C -0.02684(12) 1.06308(18) 0.09293(7) 0.0219(4) Uani 1 1 d . . . . .
H17 H -0.069812 1.061798 0.114273 0.026 Uiso 1 1 calc R U . . .
C18 C 0.03837(12) 0.97564(19) 0.10130(7) 0.0196(4) Uani 1 1 d . . . . .
C19 C -0.02295(12) 0.84190(19) 0.19627(7) 0.0197(4) Uani 1 1 d . . . . .
C20 C -0.06910(12) 0.73532(19) 0.20931(7) 0.0220(5) Uani 1 1 d . . . . .
H20 H -0.064786 0.655430 0.192001 0.026 Uiso 1 1 calc R U . . .
C21 C -0.12119(12) 0.74278(19) 0.24692(7) 0.0226(5) Uani 1 1 d . . . . .
H21 H -0.152106 0.668436 0.254677 0.027 Uiso 1 1 calc R U . . .
C22 C -0.12874(12) 0.8581(2) 0.27351(7) 0.0210(4) Uani 1 1 d . . . . .
C23 C -0.08393(13) 0.9656(2) 0.26036(8) 0.0248(5) Uani 1 1 d . . . . .
H23 H -0.088881 1.045655 0.277475 0.030 Uiso 1 1 calc R U . . .
C24 C -0.03217(13) 0.9580(2) 0.22272(8) 0.0249(5) Uani 1 1 d . . . . .
H24 H -0.002210 1.033073 0.214599 0.030 Uiso 1 1 calc R U . . .
C25 C -0.18250(12) 0.8651(2) 0.31490(7) 0.0228(5) Uani 1 1 d . . . . .
C26 C -0.19613(13) 0.7556(2) 0.34378(8) 0.0272(5) Uani 1 1 d . . . . .
H26 H -0.171597 0.674585 0.336970 0.033 Uiso 1 1 calc R U . . .
C27 C -0.24565(14) 0.7664(2) 0.38237(8) 0.0319(5) Uani 1 1 d . . . . .
H27 H -0.254496 0.690396 0.401226 0.038 Uiso 1 1 calc R U . . .
C28 C -0.26827(13) 0.9807(2) 0.36698(8) 0.0296(5) Uani 1 1 d . . . . .
H28 H -0.293026 1.060696 0.374991 0.036 Uiso 1 1 calc R U . . .
C29 C -0.22063(13) 0.9798(2) 0.32728(8) 0.0264(5) Uani 1 1 d . . . . .
H29 H -0.214046 1.056994 0.308641 0.032 Uiso 1 1 calc R U . . .
C30 C 0.69483(12) 0.63058(19) 0.61661(8) 0.0228(5) Uani 1 1 d . . . . .
C31 C 0.77769(12) 0.6447(2) 0.60981(8) 0.0281(5) Uani 1 1 d . . . . .
H31 H 0.819143 0.615952 0.635121 0.034 Uiso 1 1 calc R U . . .
C32 C 0.80050(14) 0.7003(2) 0.56654(9) 0.0338(6) Uani 1 1 d . . . . .
H32 H 0.857446 0.711950 0.562584 0.041 Uiso 1 1 calc R U . . .
C33 C 0.74033(14) 0.7392(2) 0.52889(8) 0.0319(5) Uani 1 1 d . . . . .
H33 H 0.756110 0.776406 0.498947 0.038 Uiso 1 1 calc R U . . .
C34 C 0.65700(13) 0.72396(19) 0.53487(8) 0.0259(5) Uani 1 1 d . . . . .
H34 H 0.616108 0.749844 0.508727 0.031 Uiso 1 1 calc R U . . .
C35 C 0.63280(12) 0.67120(19) 0.57870(7) 0.0217(5) Uani 1 1 d . . . . .
C36 C 0.59498(13) 0.69119(19) 0.69226(8) 0.0234(5) Uani 1 1 d . . . . .
C37 C 0.60593(13) 0.7415(2) 0.74060(8) 0.0283(5) Uani 1 1 d . . . . .
H37 H 0.649114 0.709110 0.764032 0.034 Uiso 1 1 calc R U . . .
C38 C 0.55423(14) 0.8386(2) 0.75475(8) 0.0312(5) Uani 1 1 d . . . . .
H38 H 0.561640 0.871836 0.787969 0.037 Uiso 1 1 calc R U . . .
C39 C 0.49169(14) 0.8876(2) 0.72064(8) 0.0304(5) Uani 1 1 d . . . . .
H39 H 0.456888 0.955240 0.730275 0.036 Uiso 1 1 calc R U . . .
C40 C 0.47998(13) 0.8372(2) 0.67216(8) 0.0269(5) Uani 1 1 d . . . . .
H40 H 0.436654 0.870364 0.648984 0.032 Uiso 1 1 calc R U . . .
C41 C 0.53103(12) 0.73893(19) 0.65727(8) 0.0223(5) Uani 1 1 d . . . . .
C42 C 0.58836(13) 0.4409(2) 0.64880(8) 0.0238(5) Uani 1 1 d . . . . .
C43 C 0.59856(13) 0.3129(2) 0.66410(8) 0.0285(5) Uani 1 1 d . . . . .
H43 H 0.644384 0.289735 0.687482 0.034 Uiso 1 1 calc R U . . .
C44 C 0.54248(14) 0.2176(2) 0.64563(8) 0.0320(5) Uani 1 1 d . . . . .
H44 H 0.550839 0.129518 0.655603 0.038 Uiso 1 1 calc R U . . .
C45 C 0.47485(14) 0.2518(2) 0.61285(8) 0.0304(5) Uani 1 1 d . . . . .
H45 H 0.435828 0.187309 0.600675 0.036 Uiso 1 1 calc R U . . .
C46 C 0.46329(13) 0.3813(2) 0.59733(8) 0.0259(5) Uani 1 1 d . . . . .
H46 H 0.415958 0.404026 0.575052 0.031 Uiso 1 1 calc R U . . .
C47 C 0.52032(12) 0.4773(2) 0.61414(7) 0.0220(5) Uani 1 1 d . . . . .
C48 C 0.44663(12) 0.7126(2) 0.54459(8) 0.0228(5) Uani 1 1 d . . . . .
C49 C 0.42833(14) 0.8451(2) 0.53897(8) 0.0329(5) Uani 1 1 d . . . . .
H49 H 0.453280 0.904894 0.563020 0.040 Uiso 1 1 calc R U . . .
C50 C 0.37470(14) 0.8912(2) 0.49919(8) 0.0329(6) Uani 1 1 d . . . . .
H50 H 0.363299 0.981719 0.496500 0.039 Uiso 1 1 calc R U . . .
C51 C 0.33737(12) 0.8063(2) 0.46311(8) 0.0241(5) Uani 1 1 d . . . . .
C52 C 0.35502(12) 0.6741(2) 0.46815(8) 0.0229(5) Uani 1 1 d . . . . .
H52 H 0.329789 0.614390 0.444157 0.027 Uiso 1 1 calc R U . . .
C53 C 0.40912(12) 0.6291(2) 0.50791(8) 0.0240(5) Uani 1 1 d . . . . .
H53 H 0.421016 0.538654 0.510247 0.029 Uiso 1 1 calc R U . . .
C54 C 0.27889(13) 0.8552(2) 0.42090(8) 0.0250(5) Uani 1 1 d . . . . .
C55 C 0.28786(15) 0.9772(2) 0.39964(8) 0.0320(5) Uani 1 1 d . . . . .
H55 H 0.333654 1.030734 0.411221 0.038 Uiso 1 1 calc R U . . .
C56 C 0.22984(15) 1.0202(2) 0.36157(8) 0.0349(6) Uani 1 1 d . . . . .
H56 H 0.237880 1.103414 0.347473 0.042 Uiso 1 1 calc R U . . .
C57 C 0.15649(14) 0.8335(2) 0.36304(8) 0.0331(5) Uani 1 1 d . . . . .
H57 H 0.110698 0.781383 0.350253 0.040 Uiso 1 1 calc R U . . .
C58 C 0.21171(13) 0.7817(2) 0.40072(8) 0.0292(5) Uani 1 1 d . . . . .
H58 H 0.203698 0.696180 0.412732 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
P1 C1 1.838(2) . ?
P1 C13 1.849(2) . ?
P1 C7 1.851(2) . ?
P2 C30 1.849(2) . ?
P2 C42 1.853(2) . ?
P2 C36 1.854(2) . ?
Si1 C19 1.868(2) . ?
Si1 C18 1.871(2) . ?
Si1 C6 1.874(2) . ?
Si1 C12 1.879(2) . ?
Si2 C48 1.859(2) . ?
Si2 C35 1.874(2) . ?
Si2 C41 1.874(2) . ?
Si2 C47 1.876(2) . ?
N1 C27 1.336(3) . ?
N1 C28 1.339(3) . ?
N2 C57 1.335(3) . ?
N2 C56 1.337(3) . ?
C1 C2 1.393(3) . ?
C1 C6 1.412(3) . ?
C2 C3 1.381(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.390(3) . ?
C7 C12 1.412(3) . ?
C8 C9 1.384(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(3) . ?
C11 H11 0.9500 . ?
C13 C14 1.386(3) . ?
C13 C18 1.411(3) . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C19 C20 1.394(3) . ?
C19 C24 1.406(3) . ?
C20 C21 1.388(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(3) . ?
C22 C25 1.488(3) . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C29 1.390(3) . ?
C25 C26 1.398(3) . ?
C26 C27 1.383(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.383(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.385(3) . ?
C30 C35 1.415(3) . ?
C31 C32 1.381(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(3) . ?
C34 H34 0.9500 . ?
C36 C37 1.390(3) . ?
C36 C41 1.410(3) . ?
C37 C38 1.384(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.393(3) . ?
C40 H40 0.9500 . ?
C42 C43 1.384(3) . ?
C42 C47 1.415(3) . ?
C43 C44 1.391(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.402(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.394(3) . ?
C46 H46 0.9500 . ?
C48 C53 1.395(3) . ?
C48 C49 1.399(3) . ?
C49 C50 1.386(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.393(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.392(3) . ?
C51 C54 1.485(3) . ?
C52 C53 1.386(3) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C58 1.388(3) . ?
C54 C55 1.391(3) . ?
C55 C56 1.385(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.383(3) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C13 99.66(9) . . ?
C1 P1 C7 98.26(9) . . ?
C13 P1 C7 98.25(9) . . ?
C30 P2 C42 98.49(9) . . ?
C30 P2 C36 98.42(9) . . ?
C42 P2 C36 99.16(9) . . ?
C19 Si1 C18 114.94(9) . . ?
C19 Si1 C6 113.11(9) . . ?
C18 Si1 C6 102.48(9) . . ?
C19 Si1 C12 120.32(9) . . ?
C18 Si1 C12 101.59(9) . . ?
C6 Si1 C12 102.07(9) . . ?
C48 Si2 C35 111.81(9) . . ?
C48 Si2 C41 117.55(9) . . ?
C35 Si2 C41 101.50(9) . . ?
C48 Si2 C47 118.28(9) . . ?
C35 Si2 C47 102.87(9) . . ?
C41 Si2 C47 102.57(9) . . ?
C27 N1 C28 115.77(19) . . ?
C57 N2 C56 115.72(19) . . ?
C2 C1 C6 119.81(19) . . ?
C2 C1 P1 119.55(16) . . ?
C6 C1 P1 120.64(15) . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 120.3(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.4(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 118.95(18) . . ?
C5 C6 Si1 126.69(16) . . ?
C1 C6 Si1 114.36(15) . . ?
C8 C7 C12 120.43(19) . . ?
C8 C7 P1 117.75(16) . . ?
C12 C7 P1 121.81(15) . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.9(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C7 118.12(18) . . ?
C11 C12 Si1 128.88(16) . . ?
C7 C12 Si1 113.00(14) . . ?
C14 C13 C18 120.06(19) . . ?
C14 C13 P1 117.95(15) . . ?
C18 C13 P1 121.88(15) . . ?
C15 C14 C13 120.77(19) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 119.56(19) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.10(19) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 121.18(19) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C13 118.31(18) . . ?
C17 C18 Si1 128.50(15) . . ?
C13 C18 Si1 113.10(14) . . ?
C20 C19 C24 116.83(18) . . ?
C20 C19 Si1 125.63(15) . . ?
C24 C19 Si1 117.50(15) . . ?
C21 C20 C19 121.75(19) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 120.87(19) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 117.90(18) . . ?
C23 C22 C25 121.19(19) . . ?
C21 C22 C25 120.91(18) . . ?
C24 C23 C22 121.12(19) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C19 121.52(19) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C29 C25 C26 116.71(19) . . ?
C29 C25 C22 122.17(19) . . ?
C26 C25 C22 121.12(19) . . ?
C27 C26 C25 119.4(2) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N1 C27 C26 124.3(2) . . ?
N1 C27 H27 117.9 . . ?
C26 C27 H27 117.9 . . ?
N1 C28 C29 124.4(2) . . ?
N1 C28 H28 117.8 . . ?
C29 C28 H28 117.8 . . ?
C28 C29 C25 119.4(2) . . ?
C28 C29 H29 120.3 . . ?
C25 C29 H29 120.3 . . ?
C31 C30 C35 120.0(2) . . ?
C31 C30 P2 119.62(16) . . ?
C35 C30 P2 120.36(15) . . ?
C32 C31 C30 120.5(2) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 120.0(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.1(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 120.7(2) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C34 C35 C30 118.61(19) . . ?
C34 C35 Si2 127.00(16) . . ?
C30 C35 Si2 114.34(15) . . ?
C37 C36 C41 120.12(19) . . ?
C37 C36 P2 118.19(16) . . ?
C41 C36 P2 121.69(16) . . ?
C38 C37 C36 120.3(2) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C39 120.2(2) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 C40 119.8(2) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 120.8(2) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C36 118.67(19) . . ?
C40 C41 Si2 128.18(16) . . ?
C36 C41 Si2 113.11(15) . . ?
C43 C42 C47 120.4(2) . . ?
C43 C42 P2 117.53(16) . . ?
C47 C42 P2 122.06(16) . . ?
C42 C43 C44 120.8(2) . . ?
C42 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C45 C44 C43 119.6(2) . . ?
C45 C44 H44 120.2 . . ?
C43 C44 H44 120.2 . . ?
C44 C45 C46 120.3(2) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C47 C46 C45 120.9(2) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C42 118.00(19) . . ?
C46 C47 Si2 129.44(16) . . ?
C42 C47 Si2 112.49(15) . . ?
C53 C48 C49 116.86(19) . . ?
C53 C48 Si2 121.56(15) . . ?
C49 C48 Si2 121.37(16) . . ?
C50 C49 C48 121.7(2) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C49 C50 C51 120.7(2) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C52 C51 C50 118.4(2) . . ?
C52 C51 C54 120.85(19) . . ?
C50 C51 C54 120.78(19) . . ?
C53 C52 C51 120.52(19) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C48 121.92(19) . . ?
C52 C53 H53 119.0 . . ?
C48 C53 H53 119.0 . . ?
C58 C54 C55 116.4(2) . . ?
C58 C54 C51 121.54(19) . . ?
C55 C54 C51 122.1(2) . . ?
C56 C55 C54 119.8(2) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
N2 C56 C55 124.0(2) . . ?
N2 C56 H56 118.0 . . ?
C55 C56 H56 118.0 . . ?
N2 C57 C58 124.4(2) . . ?
N2 C57 H57 117.8 . . ?
C58 C57 H57 117.8 . . ?
C57 C58 C54 119.6(2) . . ?
C57 C58 H58 120.2 . . ?
C54 C58 H58 120.2 . . ?

_refine_diff_density_max         0.343
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.044

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 2155649'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen
Germany
;
_audit_update_record             
;
2022-03-01 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_7                   
;
PROBLEM: Check Calcd Resid. Dens.  0.85A   From Hg1             2.91 eA-3  
RESPONSE: The large residual electron density is partly
due to the plate like shape of the crystal making an
accurate absorption correction difficult.
Furthermore the relavitely high resolution reveals the
limitations of accuracy of the independent atom model
and can lead to residual electron density especially
in close proximity to heavy atoms.
In this case this is definetly a contributing factor as
the largest residual electron density next to Hg1 drops 
from 2.866 eA-3 to 2.151 eA-3 when truncating to standard
resolution.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            7
_chemical_melting_point          ?
_chemical_formula_moiety         
'C58 H40 Cl4 Hg2 N2 P2 Si2, 2(C H Cl3), C4 H8 O'
_chemical_formula_sum            'C64 H50 Cl10 Hg2 N2 O P2 Si2'
_chemical_formula_weight         1736.86

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'
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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.987(3)
_cell_length_b                   12.762(4)
_cell_length_c                   13.078(4)
_cell_angle_alpha                70.200(5)
_cell_angle_beta                 79.194(5)
_cell_angle_gamma                65.299(5)
_cell_volume                     1565.2(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4188
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      20.05

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.843
_exptl_crystal_F_000             844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    5.460
_shelx_estimated_absorpt_T_min   0.560
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4504
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54562
_diffrn_reflns_av_unetI/netI     0.0888
_diffrn_reflns_av_R_equivalents  0.1185
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.657
_diffrn_reflns_theta_max         30.720
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9384
_reflns_number_gt                6838
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0746P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0101(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9384
_refine_ls_number_parameters     373
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1440
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Hg1 Hg 0.63321(2) 0.33540(2) 0.53125(2) 0.02905(11) Uani 1 1 d . . . . .
Cl1 Cl 0.42094(16) 0.44927(14) 0.42701(14) 0.0311(3) Uani 1 1 d . . . . .
Cl2 Cl 0.58184(17) 0.22140(15) 0.70833(13) 0.0354(4) Uani 1 1 d . . . . .
Cl3 Cl 2.2249(3) 0.0246(2) 0.04924(15) 0.0639(7) Uani 1 1 d . . . . .
Cl4 Cl 2.1348(2) 0.01456(18) -0.13917(16) 0.0459(5) Uani 1 1 d . . . . .
Cl5 Cl 2.34301(19) 0.10589(17) -0.16237(16) 0.0441(4) Uani 1 1 d . . . . .
P1 P 0.83925(15) 0.32008(14) 0.42345(12) 0.0212(3) Uani 1 1 d . . . . .
Si1 Si 1.10858(16) 0.29141(14) 0.30196(12) 0.0198(3) Uani 1 1 d . . . . .
N1 N 1.8921(6) 0.2852(6) -0.0545(5) 0.0375(14) Uani 1 1 d . . . . .
C1 C 0.8326(6) 0.4346(5) 0.2936(4) 0.0217(11) Uani 1 1 d . . . . .
C2 C 0.7131(6) 0.5269(5) 0.2527(5) 0.0243(12) Uani 1 1 d . . . . .
H2 H 0.629924 0.533015 0.292623 0.029 Uiso 1 1 calc R U . . .
C3 C 0.7185(7) 0.6103(6) 0.1516(5) 0.0288(13) Uani 1 1 d . . . . .
H3 H 0.638132 0.673408 0.121642 0.035 Uiso 1 1 calc R U . . .
C4 C 0.8405(6) 0.6012(6) 0.0950(5) 0.0264(13) Uani 1 1 d . . . . .
H4 H 0.843017 0.658258 0.026302 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9605(6) 0.5092(5) 0.1374(5) 0.0243(12) Uani 1 1 d . . . . .
H5 H 1.043679 0.505004 0.098237 0.029 Uiso 1 1 calc R U . . .
C6 C 0.9573(6) 0.4240(5) 0.2370(4) 0.0200(11) Uani 1 1 d . . . . .
C7 C 0.9247(5) 0.1817(5) 0.3843(4) 0.0194(11) Uani 1 1 d . . . . .
C8 C 0.8646(6) 0.0994(5) 0.4069(4) 0.0227(12) Uani 1 1 d . . . . .
H8 H 0.778296 0.114246 0.443286 0.027 Uiso 1 1 calc R U . . .
C9 C 0.9331(6) -0.0062(6) 0.3752(5) 0.0252(12) Uani 1 1 d . . . . .
H9 H 0.891882 -0.061876 0.386935 0.030 Uiso 1 1 calc R U . . .
C10 C 1.0609(6) -0.0287(5) 0.3267(5) 0.0248(12) Uani 1 1 d . . . . .
H10 H 1.108624 -0.102129 0.308590 0.030 Uiso 1 1 calc R U . . .
C11 C 1.1207(6) 0.0533(5) 0.3040(5) 0.0229(12) Uani 1 1 d . . . . .
H11 H 1.208874 0.035245 0.270882 0.028 Uiso 1 1 calc R U . . .
C12 C 1.0530(6) 0.1632(5) 0.3291(4) 0.0216(11) Uani 1 1 d . . . . .
C13 C 0.9636(6) 0.3239(5) 0.4948(5) 0.0217(11) Uani 1 1 d . . . . .
C14 C 0.9342(6) 0.3421(6) 0.5978(5) 0.0271(13) Uani 1 1 d . . . . .
H14 H 0.846928 0.354792 0.631877 0.033 Uiso 1 1 calc R U . . .
C15 C 1.0338(7) 0.3415(6) 0.6497(5) 0.0302(14) Uani 1 1 d . . . . .
H15 H 1.014582 0.353677 0.719622 0.036 Uiso 1 1 calc R U . . .
C16 C 1.1600(7) 0.3233(6) 0.6007(5) 0.0307(14) Uani 1 1 d . . . . .
H16 H 1.227663 0.321840 0.637523 0.037 Uiso 1 1 calc R U . . .
C17 C 1.1901(7) 0.3067(5) 0.4961(5) 0.0247(12) Uani 1 1 d . . . . .
H17 H 1.277695 0.294110 0.462927 0.030 Uiso 1 1 calc R U . . .
C18 C 1.0908(6) 0.3090(5) 0.4415(5) 0.0209(11) Uani 1 1 d . . . . .
C19 C 1.2666(6) 0.2904(5) 0.2235(5) 0.0212(11) Uani 1 1 d . . . . .
C20 C 1.3395(6) 0.2137(5) 0.1582(5) 0.0221(11) Uani 1 1 d . . . . .
H20 H 1.307622 0.156522 0.154402 0.027 Uiso 1 1 calc R U . . .
C21 C 1.4569(6) 0.2194(5) 0.0991(5) 0.0234(12) Uani 1 1 d . . . . .
H21 H 1.502888 0.167738 0.054404 0.028 Uiso 1 1 calc R U . . .
C22 C 1.5076(6) 0.3011(5) 0.1052(5) 0.0243(12) Uani 1 1 d . . . . .
C23 C 1.4361(6) 0.3789(6) 0.1693(5) 0.0275(13) Uani 1 1 d . . . . .
H23 H 1.469013 0.435039 0.174133 0.033 Uiso 1 1 calc R U . . .
C24 C 1.3179(6) 0.3739(6) 0.2255(5) 0.0262(13) Uani 1 1 d . . . . .
H24 H 1.269608 0.428761 0.266844 0.031 Uiso 1 1 calc R U . . .
C25 C 1.6379(6) 0.3003(6) 0.0474(5) 0.0245(12) Uani 1 1 d . . . . .
C26 C 1.6745(6) 0.2812(6) -0.0535(5) 0.0289(13) Uani 1 1 d . . . . .
H26 H 1.614140 0.272624 -0.090473 0.035 Uiso 1 1 calc R U . . .
C27 C 1.8000(7) 0.2747(6) -0.1001(6) 0.0336(15) Uani 1 1 d . . . . .
H27 H 1.822754 0.261716 -0.169825 0.040 Uiso 1 1 calc R U . . .
C28 C 1.8565(8) 0.3045(7) 0.0433(6) 0.0392(17) Uani 1 1 d . . . . .
H28 H 1.919425 0.312153 0.078182 0.047 Uiso 1 1 calc R U . . .
C29 C 1.7305(7) 0.3138(6) 0.0967(5) 0.0314(14) Uani 1 1 d . . . . .
H29 H 1.708639 0.329086 0.165445 0.038 Uiso 1 1 calc R U . . .
C30 C 2.1945(7) 0.0950(7) -0.0893(6) 0.0368(16) Uani 1 1 d . . . . .
H30 H 2.124585 0.178208 -0.098008 0.044 Uiso 1 1 calc R U . . .
O1 O 0.5541(13) 0.1083(11) 0.4887(9) 0.059(3) Uiso 0.5 1 d D . P A -1
C31 C 0.5579(16) 0.0138(14) 0.5845(12) 0.047(4) Uiso 0.5 1 d D . P A -1
H31A H 0.537891 0.042931 0.649351 0.057 Uiso 0.5 1 calc R U P A -1
H31B H 0.647592 -0.052459 0.590472 0.057 Uiso 0.5 1 calc R U P A -1
C32 C 0.4527(17) -0.0290(17) 0.5761(13) 0.046(4) Uiso 0.5 1 d D . P A -1
H32A H 0.364702 0.014079 0.608817 0.055 Uiso 0.5 1 calc R U P A -1
H32B H 0.479643 -0.116974 0.610288 0.055 Uiso 0.5 1 calc R U P A -1
C33 C 0.451(2) 0.004(2) 0.4533(13) 0.070(6) Uiso 0.5 1 d D . P A -1
H33A H 0.482736 -0.069473 0.430190 0.084 Uiso 0.5 1 calc R U P A -1
H33B H 0.357768 0.054604 0.430145 0.084 Uiso 0.5 1 calc R U P A -1
C34 C 0.5405(19) 0.0739(18) 0.4006(13) 0.051(5) Uiso 0.5 1 d D . P A -1
H34A H 0.628286 0.022118 0.374477 0.061 Uiso 0.5 1 calc R U P A -1
H34B H 0.497606 0.144999 0.339287 0.061 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Hg1 Cl2 2.3900(17) . ?
Hg1 P1 2.4022(16) . ?
Hg1 Cl1 2.5352(17) . ?
Hg1 Cl1 2.7806(17) 2_666 ?
Cl3 C30 1.754(7) . ?
Cl4 C30 1.756(7) . ?
Cl5 C30 1.763(7) . ?
P1 C1 1.817(6) . ?
P1 C13 1.818(6) . ?
P1 C7 1.819(6) . ?
Si1 C19 1.841(6) . ?
Si1 C18 1.877(6) . ?
Si1 C12 1.880(6) . ?
Si1 C6 1.885(6) . ?
N1 C28 1.338(9) . ?
N1 C27 1.340(9) . ?
C1 C2 1.393(8) . ?
C1 C6 1.406(8) . ?
C2 C3 1.399(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.384(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(8) . ?
C5 H5 0.9500 . ?
C7 C8 1.387(8) . ?
C7 C12 1.421(8) . ?
C8 C9 1.403(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(8) . ?
C11 H11 0.9500 . ?
C13 C14 1.400(8) . ?
C13 C18 1.406(8) . ?
C14 C15 1.387(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.411(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(8) . ?
C17 H17 0.9500 . ?
C19 C20 1.408(7) . ?
C19 C24 1.408(8) . ?
C20 C21 1.390(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.404(8) . ?
C22 C25 1.486(8) . ?
C23 C24 1.382(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.379(8) . ?
C25 C29 1.396(9) . ?
C26 C27 1.379(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.405(9) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30 1.0000 . ?
O1 C31 1.408(9) . ?
O1 C34 1.416(9) . ?
C31 C32 1.505(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.518(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.516(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?

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
Cl2 Hg1 P1 132.99(6) . . ?
Cl2 Hg1 Cl1 108.64(6) . . ?
P1 Hg1 Cl1 115.71(6) . . ?
Cl2 Hg1 Cl1 99.65(6) . 2_666 ?
P1 Hg1 Cl1 98.31(5) . 2_666 ?
Cl1 Hg1 Cl1 85.85(5) . 2_666 ?
Hg1 Cl1 Hg1 94.15(5) . 2_666 ?
C1 P1 C13 103.9(3) . . ?
C1 P1 C7 101.9(2) . . ?
C13 P1 C7 104.1(3) . . ?
C1 P1 Hg1 117.9(2) . . ?
C13 P1 Hg1 112.23(19) . . ?
C7 P1 Hg1 115.2(2) . . ?
C19 Si1 C18 115.9(3) . . ?
C19 Si1 C12 121.1(3) . . ?
C18 Si1 C12 101.9(3) . . ?
C19 Si1 C6 112.7(3) . . ?
C18 Si1 C6 101.3(2) . . ?
C12 Si1 C6 101.2(3) . . ?
C28 N1 C27 116.1(6) . . ?
C2 C1 C6 122.1(5) . . ?
C2 C1 P1 122.8(5) . . ?
C6 C1 P1 115.1(4) . . ?
C1 C2 C3 118.4(6) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C4 C3 C2 120.1(6) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 121.1(6) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 119.7(6) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 118.5(5) . . ?
C5 C6 Si1 124.9(4) . . ?
C1 C6 Si1 116.6(4) . . ?
C8 C7 C12 122.2(5) . . ?
C8 C7 P1 120.5(4) . . ?
C12 C7 P1 117.3(4) . . ?
C7 C8 C9 119.0(6) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 119.6(6) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 121.4(5) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 121.0(6) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 116.7(5) . . ?
C11 C12 Si1 129.3(5) . . ?
C7 C12 Si1 114.0(4) . . ?
C14 C13 C18 121.3(5) . . ?
C14 C13 P1 121.7(5) . . ?
C18 C13 P1 117.0(4) . . ?
C15 C14 C13 119.3(6) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C14 120.5(6) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.6(6) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 119.9(6) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C13 118.3(5) . . ?
C17 C18 Si1 126.8(5) . . ?
C13 C18 Si1 114.9(4) . . ?
C20 C19 C24 116.7(5) . . ?
C20 C19 Si1 124.8(4) . . ?
C24 C19 Si1 118.5(4) . . ?
C21 C20 C19 121.8(5) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 120.1(5) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C23 119.0(5) . . ?
C21 C22 C25 119.4(5) . . ?
C23 C22 C25 121.6(6) . . ?
C24 C23 C22 120.0(6) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 122.3(5) . . ?
C23 C24 H24 118.9 . . ?
C19 C24 H24 118.9 . . ?
C26 C25 C29 117.6(6) . . ?
C26 C25 C22 122.0(6) . . ?
C29 C25 C22 120.4(5) . . ?
C25 C26 C27 119.2(6) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
N1 C27 C26 124.9(6) . . ?
N1 C27 H27 117.6 . . ?
C26 C27 H27 117.6 . . ?
N1 C28 C29 123.2(7) . . ?
N1 C28 H28 118.4 . . ?
C29 C28 H28 118.4 . . ?
C25 C29 C28 119.1(6) . . ?
C25 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
Cl3 C30 Cl4 110.4(4) . . ?
Cl3 C30 Cl5 109.5(4) . . ?
Cl4 C30 Cl5 111.0(4) . . ?
Cl3 C30 H30 108.6 . . ?
Cl4 C30 H30 108.6 . . ?
Cl5 C30 H30 108.6 . . ?
C31 O1 C34 107.9(12) . . ?
O1 C31 C32 106.0(13) . . ?
O1 C31 H31A 110.5 . . ?
C32 C31 H31A 110.5 . . ?
O1 C31 H31B 110.5 . . ?
C32 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
C31 C32 C33 100.1(15) . . ?
C31 C32 H32A 111.8 . . ?
C33 C32 H32A 111.8 . . ?
C31 C32 H32B 111.8 . . ?
C33 C32 H32B 111.8 . . ?
H32A C32 H32B 109.5 . . ?
C34 C33 C32 109.1(16) . . ?
C34 C33 H33A 109.9 . . ?
C32 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
C32 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O1 C34 C33 101.2(13) . . ?
O1 C34 H34A 111.5 . . ?
C33 C34 H34A 111.5 . . ?
O1 C34 H34B 111.5 . . ?
C33 C34 H34B 111.5 . . ?
H34A C34 H34B 109.3 . . ?

_refine_diff_density_max         2.866
_refine_diff_density_min         -2.544
_refine_diff_density_rms         0.251

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_15
_database_code_depnum_ccdc_archive 'CCDC 2155657'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen
Germany
;
_audit_update_record             
;
2022-03-01 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT201_15                  
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          3 Report
RESPONSE: The atoms in question (O1, C59, C60) are all part 
of the disordered ethanol molecule coordinated to Cd1.
The refinement of individual or even anisotropic displacement
parameters led to nreasonable shapes and sizes.
;
_vrf_PLAT420_15                  
;
PROBLEM: D-H Bond Without Acceptor  O1A      --H1A      .     Please Check 
RESPONSE: We are aware of this issue. We also tentatively 
refined an acetonitrile molecule on the position of the
ethanol molecule in question, which would solve the missing
hydrogen bond acceptor problem as it would not need one.
The fit of the acetonitrile however was much worse compared
to the ethanol so we decided to report the ethanol version.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            15
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H46 Br4 Cd2 N2 O P2 Si2, C2 H3 N'
_chemical_formula_sum            'C62 H49 Br4 Cd2 N3 O P2 Si2'
_chemical_formula_weight         1514.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0007 0.0007 '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 0.0018 0.0015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0039 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0412 0.0336 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0525 0.0453 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br 0.2652 1.3351 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -2.2132 0.6292 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.045(10)
_cell_length_b                   16.625(6)
_cell_length_c                   19.776(9)
_cell_angle_alpha                90
_cell_angle_beta                 107.72(3)
_cell_angle_gamma                90
_cell_volume                     5651(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    13673
_cell_measurement_theta_min      0.83
_cell_measurement_theta_max      19.16

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_F_000             2976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.425
_shelx_estimated_absorpt_T_min   0.871
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6725
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.49594
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  
;
kappa goniometer at EH1 P24, DESY
;
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            96878
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         0.827
_diffrn_reflns_theta_max         19.165
_diffrn_reflns_theta_full        17.311
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12926
_reflns_number_gt                9019
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0486P)²+10.9909P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12926
_refine_ls_number_parameters     666
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0465
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1055
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Cd1 Cd 0.74740(2) 0.21762(2) 0.57890(2) 0.03590(10) Uani 1 1 d D . . . .
Cd2 Cd 0.74763(3) 0.32997(2) 0.82784(2) 0.04136(11) Uani 1 1 d . . . . .
Br1 Br 0.75423(3) 0.22991(3) 0.72710(3) 0.04446(13) Uani 1 1 d . . . . .
Br4 Br 0.74582(3) 0.48249(3) 0.81502(3) 0.04881(14) Uani 1 1 d . . . . .
Br3 Br 0.73948(3) 0.24624(3) 0.93820(3) 0.04376(13) Uani 1 1 d . . . . .
Br2 Br 0.75336(3) 0.06147(3) 0.58870(3) 0.05059(15) Uani 1 1 d . . . . .
P1 P 1.57669(8) 0.31591(7) 0.77659(6) 0.0312(3) Uani 1 1 d . . . . .
P2 P -0.08584(8) 0.18298(7) 0.38014(6) 0.0328(3) Uani 1 1 d . . . . .
Si1 Si 1.39687(8) 0.30885(8) 0.72417(7) 0.0305(3) Uani 1 1 d . . . . .
Si2 Si 0.09340(8) 0.18772(8) 0.43295(7) 0.0321(3) Uani 1 1 d . . . . .
N1 N 0.8780(2) 0.2516(2) 0.6160(2) 0.0355(9) Uani 1 1 d . . . . .
N2 N 0.6135(2) 0.2199(2) 0.5486(2) 0.0344(9) Uani 1 1 d . . . . .
N3 N 0.2334(5) 0.9827(5) 0.0587(5) 0.114(3) Uiso 1 1 d . . . . .
C1 C 1.5232(3) 0.3727(3) 0.8270(2) 0.0313(10) Uani 1 1 d . . . . .
C2 C 1.5641(3) 0.4196(3) 0.8845(2) 0.0354(11) Uani 1 1 d . . . . .
H2 H 1.619390 0.420295 0.899371 0.043 Uiso 1 1 calc R U . . .
C3 C 1.5233(3) 0.4655(3) 0.9200(3) 0.0388(11) Uani 1 1 d . . . . .
H3 H 1.551145 0.497122 0.959632 0.047 Uiso 1 1 calc R U . . .
C4 C 1.4436(3) 0.4659(3) 0.8990(3) 0.0378(11) Uani 1 1 d . . . . .
H4 H 1.416681 0.498558 0.923200 0.045 Uiso 1 1 calc R U . . .
C5 C 1.4021(3) 0.4184(3) 0.8418(2) 0.0340(10) Uani 1 1 d . . . . .
H5 H 1.346845 0.418036 0.827877 0.041 Uiso 1 1 calc R U . . .
C6 C 1.4412(3) 0.3711(3) 0.8047(2) 0.0331(10) Uani 1 1 d . . . . .
C7 C 1.5304(3) 0.2161(3) 0.7720(2) 0.0307(10) Uani 1 1 d . . . . .
C8 C 1.5760(3) 0.1479(3) 0.7910(3) 0.0374(11) Uani 1 1 d . . . . .
H8 H 1.631127 0.152138 0.807359 0.045 Uiso 1 1 calc R U . . .
C9 C 1.5396(3) 0.0721(3) 0.7857(3) 0.0441(13) Uani 1 1 d . . . . .
H9 H 1.570194 0.024818 0.798921 0.053 Uiso 1 1 calc R U . . .
C10 C 1.4589(3) 0.0665(3) 0.7611(3) 0.0433(12) Uani 1 1 d . . . . .
H10 H 1.434500 0.015327 0.757000 0.052 Uiso 1 1 calc R U . . .
C11 C 1.4139(3) 0.1356(3) 0.7425(3) 0.0366(11) Uani 1 1 d . . . . .
H11 H 1.358774 0.131470 0.726271 0.044 Uiso 1 1 calc R U . . .
C12 C 1.4492(3) 0.2111(3) 0.7476(2) 0.0325(10) Uani 1 1 d . . . . .
C13 C 1.5257(3) 0.3530(3) 0.6862(2) 0.0308(10) Uani 1 1 d . . . . .
C14 C 1.5699(3) 0.3814(3) 0.6449(3) 0.0353(11) Uani 1 1 d . . . . .
H14 H 1.625113 0.379906 0.662563 0.042 Uiso 1 1 calc R U . . .
C15 C 1.5336(3) 0.4121(3) 0.5778(3) 0.0393(11) Uani 1 1 d . . . . .
H15 H 1.563814 0.430390 0.549011 0.047 Uiso 1 1 calc R U . . .
C16 C 1.4539(3) 0.4161(3) 0.5529(3) 0.0411(12) Uani 1 1 d . . . . .
H16 H 1.429468 0.438741 0.507508 0.049 Uiso 1 1 calc R U . . .
C17 C 1.4084(3) 0.3874(3) 0.5934(2) 0.0338(10) Uani 1 1 d . . . . .
H17 H 1.353293 0.390079 0.575377 0.041 Uiso 1 1 calc R U . . .
C18 C 1.4443(3) 0.3545(3) 0.6606(2) 0.0319(10) Uani 1 1 d . . . . .
C19 C 1.2893(3) 0.2987(3) 0.6998(3) 0.0332(10) Uani 1 1 d . . . . .
C20 C 1.2550(3) 0.2850(3) 0.7528(3) 0.0386(11) Uani 1 1 d . . . . .
H20 H 1.287297 0.282035 0.800641 0.046 Uiso 1 1 calc R U . . .
C21 C 1.1756(3) 0.2757(3) 0.7386(3) 0.0385(11) Uani 1 1 d . . . . .
H21 H 1.154714 0.265427 0.776426 0.046 Uiso 1 1 calc R U . . .
C22 C 1.1257(3) 0.2811(3) 0.6691(2) 0.0329(10) Uani 1 1 d . . . . .
C23 C 1.1597(3) 0.2935(3) 0.6151(3) 0.0370(11) Uani 1 1 d . . . . .
H23 H 1.127171 0.296725 0.567276 0.044 Uiso 1 1 calc R U . . .
C24 C 1.2391(3) 0.3012(3) 0.6293(3) 0.0385(11) Uani 1 1 d . . . . .
H24 H 1.260304 0.308238 0.591272 0.046 Uiso 1 1 calc R U . . .
C25 C 1.0399(3) 0.2731(3) 0.6522(2) 0.0351(10) Uani 1 1 d . . . . .
C26 C 1.0063(3) 0.2275(3) 0.6947(3) 0.0365(11) Uani 1 1 d . . . . .
H26 H 1.038145 0.202982 0.736933 0.044 Uiso 1 1 calc R U . . .
C27 C 0.9258(3) 0.2183(3) 0.6746(3) 0.0388(11) Uani 1 1 d . . . . .
H27 H 0.903881 0.186872 0.703838 0.047 Uiso 1 1 calc R U . . .
C28 C 0.9105(3) 0.2980(3) 0.5767(2) 0.0370(11) Uani 1 1 d . . . . .
H28 H 0.877176 0.324218 0.536102 0.044 Uiso 1 1 calc R U . . .
C29 C 0.9895(3) 0.3091(3) 0.5925(2) 0.0359(11) Uani 1 1 d . . . . .
H29 H 1.009506 0.341478 0.562541 0.043 Uiso 1 1 calc R U . . .
C30 C -0.0325(3) 0.1339(3) 0.3252(3) 0.0367(11) Uani 1 1 d . . . . .
C31 C -0.0743(3) 0.0925(3) 0.2644(3) 0.0433(12) Uani 1 1 d . . . . .
H31 H -0.129520 0.094772 0.248442 0.052 Uiso 1 1 calc R U . . .
C32 C -0.0344(3) 0.0479(4) 0.2274(3) 0.0488(14) Uani 1 1 d . . . . .
H32 H -0.062398 0.019262 0.185928 0.059 Uiso 1 1 calc R U . . .
C33 C 0.0454(3) 0.0450(3) 0.2503(3) 0.0460(13) Uani 1 1 d . . . . .
H33 H 0.072055 0.013571 0.224951 0.055 Uiso 1 1 calc R U . . .
C34 C 0.0880(3) 0.0875(3) 0.3105(3) 0.0371(11) Uani 1 1 d . . . . .
H34 H 0.143190 0.085562 0.325681 0.044 Uiso 1 1 calc R U . . .
C35 C 0.0486(3) 0.1328(3) 0.3482(3) 0.0349(10) Uani 1 1 d . . . . .
C36 C -0.0364(3) 0.1368(3) 0.4663(2) 0.0324(10) Uani 1 1 d . . . . .
C37 C -0.0815(3) 0.1007(3) 0.5043(3) 0.0359(11) Uani 1 1 d . . . . .
H37 H -0.136600 0.100002 0.485523 0.043 Uiso 1 1 calc R U . . .
C38 C -0.0445(3) 0.0656(3) 0.5700(3) 0.0396(12) Uani 1 1 d . . . . .
H38 H -0.074700 0.040820 0.596078 0.048 Uiso 1 1 calc R U . . .
C39 C 0.0352(4) 0.0665(3) 0.5975(3) 0.0447(13) Uani 1 1 d . . . . .
H39 H 0.059703 0.042345 0.642255 0.054 Uiso 1 1 calc R U . . .
C40 C 0.0810(3) 0.1031(3) 0.5596(3) 0.0385(11) Uani 1 1 d . . . . .
H40 H 0.136081 0.103803 0.578944 0.046 Uiso 1 1 calc R U . . .
C41 C 0.0454(3) 0.1384(3) 0.4936(2) 0.0334(10) Uani 1 1 d . . . . .
C42 C -0.0384(3) 0.2830(3) 0.3962(2) 0.0325(10) Uani 1 1 d . . . . .
C43 C -0.0844(3) 0.3514(3) 0.3913(2) 0.0353(10) Uani 1 1 d . . . . .
H43 H -0.139471 0.347026 0.375919 0.042 Uiso 1 1 calc R U . . .
C44 C -0.0490(3) 0.4262(3) 0.4093(2) 0.0363(11) Uani 1 1 d . . . . .
H44 H -0.080233 0.472947 0.406034 0.044 Uiso 1 1 calc R U . . .
C45 C 0.0313(3) 0.4328(3) 0.4317(3) 0.0372(11) Uani 1 1 d . . . . .
H45 H 0.055041 0.484001 0.444089 0.045 Uiso 1 1 calc R U . . .
C46 C 0.0775(3) 0.3645(3) 0.4363(2) 0.0345(10) Uani 1 1 d . . . . .
H46 H 0.132545 0.369486 0.451304 0.041 Uiso 1 1 calc R U . . .
C47 C 0.0431(3) 0.2884(3) 0.4187(2) 0.0337(10) Uani 1 1 d . . . . .
C48 C 0.2012(3) 0.1935(3) 0.4592(2) 0.0338(10) Uani 1 1 d . . . . .
C49 C 0.2495(3) 0.1356(3) 0.5034(3) 0.0383(11) Uani 1 1 d . . . . .
H49 H 0.226491 0.092012 0.520841 0.046 Uiso 1 1 calc R U . . .
C50 C 0.3298(3) 0.1410(3) 0.5221(3) 0.0383(11) Uani 1 1 d . . . . .
H50 H 0.360912 0.102580 0.553797 0.046 Uiso 1 1 calc R U . . .
C51 C 0.3656(3) 0.2022(3) 0.4948(2) 0.0349(10) Uani 1 1 d . . . . .
C52 C 0.3181(3) 0.2592(3) 0.4496(2) 0.0358(11) Uani 1 1 d . . . . .
H52 H 0.341029 0.301404 0.430468 0.043 Uiso 1 1 calc R U . . .
C53 C 0.2376(3) 0.2543(3) 0.4327(3) 0.0372(11) Uani 1 1 d . . . . .
H53 H 0.206540 0.293624 0.402110 0.045 Uiso 1 1 calc R U . . .
C54 C 0.4515(3) 0.2078(3) 0.5137(3) 0.0347(10) Uani 1 1 d . . . . .
C55 C 0.4998(3) 0.1776(3) 0.5774(2) 0.0346(10) Uani 1 1 d . . . . .
H55 H 0.478339 0.152900 0.610552 0.042 Uiso 1 1 calc R U . . .
C56 C 0.5792(3) 0.1839(3) 0.5919(3) 0.0348(10) Uani 1 1 d . . . . .
H56 H 0.611495 0.161410 0.634968 0.042 Uiso 1 1 calc R U . . .
C57 C 0.5675(3) 0.2491(3) 0.4867(3) 0.0366(11) Uani 1 1 d . . . . .
H57 H 0.590763 0.274035 0.454969 0.044 Uiso 1 1 calc R U . . .
C58 C 0.4868(3) 0.2441(3) 0.4676(3) 0.0363(11) Uani 1 1 d . . . . .
H58 H 0.455775 0.265156 0.423342 0.044 Uiso 1 1 calc R U . . .
O1A O 0.7260(4) 0.3724(3) 0.5624(3) 0.0548(11) Uiso 0.753(8) 1 d D U P A 1
H1A H 0.691665 0.390823 0.518537 0.066 Uiso 0.753(8) 1 calc R U P A 1
C59A C 0.7615(5) 0.4307(4) 0.6134(4) 0.0548(11) Uiso 0.753(8) 1 d D U P A 1
H59A H 0.817591 0.430806 0.617458 0.066 Uiso 0.753(8) 1 calc R U P A 1
H59B H 0.757416 0.411300 0.659450 0.066 Uiso 0.753(8) 1 calc R U P A 1
C60A C 0.7355(6) 0.5166(4) 0.6062(5) 0.0548(11) Uiso 0.753(8) 1 d D U P A 1
H60A H 0.737001 0.537658 0.560312 0.082 Uiso 0.753(8) 1 calc R U P A 1
H60B H 0.770154 0.548444 0.644593 0.082 Uiso 0.753(8) 1 calc R U P A 1
H60C H 0.682207 0.519900 0.608792 0.082 Uiso 0.753(8) 1 calc R U P A 1
O1B O 0.7427(11) 0.3676(7) 0.5986(11) 0.0548(11) Uiso 0.247(8) 1 d D U P A 2
H1B H 0.732251 0.370461 0.642828 0.066 Uiso 0.247(8) 1 calc R U P A 2
C59B C 0.7468(17) 0.4497(8) 0.5810(11) 0.0548(11) Uiso 0.247(8) 1 d D U P A 2
H59C H 0.705255 0.459275 0.535774 0.066 Uiso 0.247(8) 1 calc R U P A 2
H59D H 0.797001 0.457544 0.571215 0.066 Uiso 0.247(8) 1 calc R U P A 2
C60B C 0.7405(18) 0.5153(11) 0.6316(12) 0.0548(11) Uiso 0.247(8) 1 d D U P A 2
H60D H 0.688622 0.539595 0.614919 0.082 Uiso 0.247(8) 1 calc R U P A 2
H60E H 0.779973 0.556474 0.633748 0.082 Uiso 0.247(8) 1 calc R U P A 2
H60F H 0.748723 0.492332 0.678951 0.082 Uiso 0.247(8) 1 calc R U P A 2
C61 C 0.2419(5) 0.9842(4) 0.1187(4) 0.0696(19) Uiso 1 1 d . . . . .
C62 C 0.2487(4) 0.9869(4) 0.1910(4) 0.0657(18) Uiso 1 1 d . . . . .
H62A H 0.218358 1.032186 0.200170 0.099 Uiso 1 1 calc R U . . .
H62B H 0.303498 0.993720 0.218667 0.099 Uiso 1 1 calc R U . . .
H62C H 0.229003 0.936581 0.204950 0.099 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Cd1 N2 2.305(4) . ?
Cd1 N1 2.316(4) . ?
Cd1 O1B 2.528(11) . ?
Cd1 Br2 2.6030(11) . ?
Cd1 O1A 2.608(5) . ?
Cd1 Br3 2.8074(14) 4_565 ?
Cd1 Br1 2.9028(15) . ?
Cd2 Br4 2.5475(11) . ?
Cd2 Br1 2.6258(10) . ?
Cd2 Br3 2.6302(11) . ?
Cd2 P2 2.873(2) 4_666 ?
Cd2 P1 2.949(2) 1_455 ?
P1 C1 1.844(5) . ?
P1 C7 1.848(5) . ?
P1 C13 1.849(5) . ?
P2 C36 1.834(5) . ?
P2 C30 1.846(5) . ?
P2 C42 1.853(5) . ?
Si1 C19 1.860(5) . ?
Si1 C6 1.864(5) . ?
Si1 C12 1.866(5) . ?
Si1 C18 1.881(5) . ?
Si2 C48 1.856(5) . ?
Si2 C35 1.863(5) . ?
Si2 C41 1.869(5) . ?
Si2 C47 1.884(5) . ?
N1 C27 1.335(6) . ?
N1 C28 1.349(6) . ?
N2 C56 1.340(6) . ?
N2 C57 1.345(6) . ?
N3 C61 1.149(10) . ?
C1 C2 1.391(6) . ?
C1 C6 1.410(7) . ?
C2 C3 1.391(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.403(6) . ?
C5 H5 0.9500 . ?
C7 C8 1.383(7) . ?
C7 C12 1.399(7) . ?
C8 C9 1.411(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.397(7) . ?
C11 H11 0.9500 . ?
C13 C14 1.388(7) . ?
C13 C18 1.401(7) . ?
C14 C15 1.386(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.371(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.401(6) . ?
C17 H17 0.9500 . ?
C19 C20 1.389(7) . ?
C19 C24 1.412(7) . ?
C20 C21 1.382(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(7) . ?
C22 C25 1.487(7) . ?
C23 C24 1.380(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C29 1.387(7) . ?
C25 C26 1.400(7) . ?
C26 C27 1.393(7) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.375(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.391(7) . ?
C30 C35 1.394(7) . ?
C31 C32 1.388(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.372(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.396(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.397(7) . ?
C34 H34 0.9500 . ?
C36 C37 1.399(7) . ?
C36 C41 1.409(7) . ?
C37 C38 1.396(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.375(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.412(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.396(7) . ?
C40 H40 0.9500 . ?
C42 C43 1.394(7) . ?
C42 C47 1.404(7) . ?
C43 C44 1.394(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.386(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.405(7) . ?
C46 H46 0.9500 . ?
C48 C53 1.393(7) . ?
C48 C49 1.410(7) . ?
C49 C50 1.385(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.399(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.402(7) . ?
C51 C54 1.484(7) . ?
C52 C53 1.389(7) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.390(7) . ?
C54 C58 1.398(7) . ?
C55 C56 1.377(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.391(7) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
O1A C59A 1.405(5) . ?
O1A H1A 0.9500 . ?
C59A C60A 1.496(5) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60A H60A 0.9800 . ?
C60A H60B 0.9800 . ?
C60A H60C 0.9800 . ?
O1B C59B 1.418(5) . ?
O1B H1B 0.9500 . ?
C59B C60B 1.506(5) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B H60D 0.9800 . ?
C60B H60E 0.9800 . ?
C60B H60F 0.9800 . ?
C61 C62 1.400(10) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

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
N2 Cd1 N1 164.46(14) . . ?
N2 Cd1 O1B 86.7(4) . . ?
N1 Cd1 O1B 77.8(4) . . ?
N2 Cd1 Br2 92.98(10) . . ?
N1 Cd1 Br2 101.82(10) . . ?
O1B Cd1 Br2 167.0(4) . . ?
N2 Cd1 O1A 81.27(16) . . ?
N1 Cd1 O1A 84.03(17) . . ?
Br2 Cd1 O1A 174.07(14) . . ?
N2 Cd1 Br3 90.34(10) . 4_565 ?
N1 Cd1 Br3 90.11(10) . 4_565 ?
Br2 Cd1 Br3 106.01(2) . 4_565 ?
O1A Cd1 Br3 72.76(14) . 4_565 ?
N2 Cd1 Br1 88.87(10) . . ?
N1 Cd1 Br1 86.34(10) . . ?
O1B Cd1 Br1 76.6(4) . . ?
Br2 Cd1 Br1 90.40(2) . . ?
O1A Cd1 Br1 90.93(14) . . ?
Br3 Cd1 Br1 163.60(2) 4_565 . ?
Br4 Cd2 Br1 123.87(3) . . ?
Br4 Cd2 Br3 127.38(3) . . ?
Br1 Cd2 Br3 108.74(4) . . ?
Br4 Cd2 P2 95.20(3) . 4_666 ?
Br1 Cd2 P2 86.65(4) . 4_666 ?
Br3 Cd2 P2 88.75(4) . 4_666 ?
Br4 Cd2 P1 93.69(3) . 1_455 ?
Br1 Cd2 P1 88.47(4) . 1_455 ?
Br3 Cd2 P1 85.78(4) . 1_455 ?
P2 Cd2 P1 171.11(4) 4_666 1_455 ?
Cd2 Br1 Cd1 144.37(3) . . ?
Cd2 Br3 Cd1 135.26(3) . 4_566 ?
C1 P1 C7 100.6(2) . . ?
C1 P1 C13 99.4(2) . . ?
C7 P1 C13 99.6(2) . . ?
C1 P1 Cd2 115.99(16) . 1_655 ?
C7 P1 Cd2 119.86(16) . 1_655 ?
C13 P1 Cd2 117.81(16) . 1_655 ?
C36 P2 C30 99.7(2) . . ?
C36 P2 C42 98.5(2) . . ?
C30 P2 C42 101.6(2) . . ?
C36 P2 Cd2 117.56(16) . 4_465 ?
C30 P2 Cd2 115.50(17) . 4_465 ?
C42 P2 Cd2 120.47(16) . 4_465 ?
C19 Si1 C6 114.5(2) . . ?
C19 Si1 C12 113.2(2) . . ?
C6 Si1 C12 102.6(2) . . ?
C19 Si1 C18 120.9(2) . . ?
C6 Si1 C18 100.5(2) . . ?
C12 Si1 C18 102.7(2) . . ?
C48 Si2 C35 114.1(2) . . ?
C48 Si2 C41 119.6(2) . . ?
C35 Si2 C41 101.7(2) . . ?
C48 Si2 C47 114.3(2) . . ?
C35 Si2 C47 104.1(2) . . ?
C41 Si2 C47 100.9(2) . . ?
C27 N1 C28 117.3(4) . . ?
C27 N1 Cd1 120.0(3) . . ?
C28 N1 Cd1 122.4(3) . . ?
C56 N2 C57 117.7(4) . . ?
C56 N2 Cd1 118.6(3) . . ?
C57 N2 Cd1 123.4(3) . . ?
C2 C1 C6 120.7(4) . . ?
C2 C1 P1 119.6(4) . . ?
C6 C1 P1 119.6(3) . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 121.2(5) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.6(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 118.3(4) . . ?
C5 C6 Si1 127.2(4) . . ?
C1 C6 Si1 114.4(3) . . ?
C8 C7 C12 121.3(4) . . ?
C8 C7 P1 120.0(4) . . ?
C12 C7 P1 118.7(3) . . ?
C7 C8 C9 119.1(5) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.2(5) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 120.4(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 119.0(4) . . ?
C11 C12 Si1 125.4(4) . . ?
C7 C12 Si1 115.6(3) . . ?
C14 C13 C18 120.6(4) . . ?
C14 C13 P1 118.5(4) . . ?
C18 C13 P1 120.9(4) . . ?
C15 C14 C13 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.0(5) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C16 C17 C18 119.7(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C13 118.7(4) . . ?
C17 C18 Si1 128.2(4) . . ?
C13 C18 Si1 113.0(3) . . ?
C20 C19 C24 116.7(5) . . ?
C20 C19 Si1 119.3(4) . . ?
C24 C19 Si1 123.9(4) . . ?
C21 C20 C19 122.5(5) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C20 C21 C22 120.7(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 117.3(5) . . ?
C21 C22 C25 122.1(4) . . ?
C23 C22 C25 120.6(4) . . ?
C24 C23 C22 121.8(5) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C19 120.9(5) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C29 C25 C26 116.9(5) . . ?
C29 C25 C22 121.5(4) . . ?
C26 C25 C22 121.6(4) . . ?
C27 C26 C25 119.5(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
N1 C27 C26 122.9(5) . . ?
N1 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
N1 C28 C29 123.2(5) . . ?
N1 C28 H28 118.4 . . ?
C29 C28 H28 118.4 . . ?
C28 C29 C25 120.1(5) . . ?
C28 C29 H29 119.9 . . ?
C25 C29 H29 119.9 . . ?
C31 C30 C35 121.0(5) . . ?
C31 C30 P2 119.0(4) . . ?
C35 C30 P2 119.8(4) . . ?
C32 C31 C30 119.2(5) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C33 C32 C31 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.9(5) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C35 119.4(5) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C30 C35 C34 119.1(5) . . ?
C30 C35 Si2 114.4(4) . . ?
C34 C35 Si2 126.3(4) . . ?
C37 C36 C41 121.0(4) . . ?
C37 C36 P2 118.7(4) . . ?
C41 C36 P2 120.3(4) . . ?
C38 C37 C36 119.2(5) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C39 C38 C37 120.6(5) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 120.4(5) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C41 C40 C39 120.0(5) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C36 118.7(5) . . ?
C40 C41 Si2 127.7(4) . . ?
C36 C41 Si2 113.5(3) . . ?
C43 C42 C47 120.9(4) . . ?
C43 C42 P2 119.1(4) . . ?
C47 C42 P2 119.8(4) . . ?
C44 C43 C42 119.6(5) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C45 C44 C43 120.4(5) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.1(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C45 C46 C47 120.5(5) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C42 C47 C46 118.5(4) . . ?
C42 C47 Si2 113.6(4) . . ?
C46 C47 Si2 127.3(4) . . ?
C53 C48 C49 117.1(5) . . ?
C53 C48 Si2 120.5(4) . . ?
C49 C48 Si2 122.4(4) . . ?
C50 C49 C48 121.4(5) . . ?
C50 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
C49 C50 C51 120.9(5) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C52 118.2(5) . . ?
C50 C51 C54 121.3(5) . . ?
C52 C51 C54 120.5(5) . . ?
C53 C52 C51 120.3(5) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C48 122.1(5) . . ?
C52 C53 H53 119.0 . . ?
C48 C53 H53 119.0 . . ?
C55 C54 C58 117.6(5) . . ?
C55 C54 C51 121.6(5) . . ?
C58 C54 C51 120.8(4) . . ?
C56 C55 C54 119.1(5) . . ?
C56 C55 H55 120.4 . . ?
C54 C55 H55 120.4 . . ?
N2 C56 C55 123.7(5) . . ?
N2 C56 H56 118.1 . . ?
C55 C56 H56 118.1 . . ?
N2 C57 C58 122.1(5) . . ?
N2 C57 H57 118.9 . . ?
C58 C57 H57 118.9 . . ?
C57 C58 C54 119.7(5) . . ?
C57 C58 H58 120.2 . . ?
C54 C58 H58 120.2 . . ?
C59A O1A Cd1 125.0(5) . . ?
C59A O1A H1A 117.5 . . ?
Cd1 O1A H1A 117.5 . . ?
O1A C59A C60A 121.9(7) . . ?
O1A C59A H59A 106.9 . . ?
C60A C59A H59A 106.9 . . ?
O1A C59A H59B 106.9 . . ?
C60A C59A H59B 106.9 . . ?
H59A C59A H59B 106.7 . . ?
C59A C60A H60A 109.5 . . ?
C59A C60A H60B 109.5 . . ?
H60A C60A H60B 109.5 . . ?
C59A C60A H60C 109.5 . . ?
H60A C60A H60C 109.5 . . ?
H60B C60A H60C 109.5 . . ?
C59B O1B Cd1 154.9(12) . . ?
C59B O1B H1B 102.6 . . ?
Cd1 O1B H1B 102.6 . . ?
O1B C59B C60B 120.9(13) . . ?
O1B C59B H59C 107.1 . . ?
C60B C59B H59C 107.1 . . ?
O1B C59B H59D 107.1 . . ?
C60B C59B H59D 107.1 . . ?
H59C C59B H59D 106.8 . . ?
C59B C60B H60D 109.5 . . ?
C59B C60B H60E 109.5 . . ?
H60D C60B H60E 109.5 . . ?
C59B C60B H60F 109.5 . . ?
H60D C60B H60F 109.5 . . ?
H60E C60B H60F 109.5 . . ?
N3 C61 C62 177.4(10) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

_refine_diff_density_max         1.134
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.110

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12
_database_code_depnum_ccdc_archive 'CCDC 2155652'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen
Germany
;
_audit_update_record             
;
2022-03-01 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT201_12                  
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          6 Report
RESPONSE: Split positions were assigned for the atoms of 
the N1 pyridyl ring. A refinement of anisotropic displacement
parameters was attempted but led to unreasonable shapes and
sizes fopr the ADPs. We decided to constrain the isotropic
displacement parameters of all atoms of that pyridyl ring 
to the same value to avoid an interferrence of the
refinement of the occupation and the displacement parameters.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            12
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H40 Cl6 Hg2 N2 P2 Si2 Zn, 0.5(C H Cl3)'
_chemical_formula_sum            'C58.50 H40.50 Cl7.50 Hg2 N2 P2 Si2 Zn'
_chemical_formula_weight         1621.97

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6330(15)
_cell_length_b                   13.5711(16)
_cell_length_c                   18.252(3)
_cell_angle_alpha                103.273(2)
_cell_angle_beta                 108.510(2)
_cell_angle_gamma                92.932(2)
_cell_volume                     2861.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6547
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      21.71

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_F_000             1562
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    6.256
_shelx_estimated_absorpt_T_min   0.340
_shelx_estimated_absorpt_T_max   0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5655
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            89651
_diffrn_reflns_av_unetI/netI     0.0832
_diffrn_reflns_av_R_equivalents  0.1091
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.709
_diffrn_reflns_theta_max         30.683
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17253
_reflns_number_gt                11971
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+10.7084P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17253
_refine_ls_number_parameters     663
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1231
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 . ?

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 . . ?

_refine_diff_density_max         1.901
_refine_diff_density_min         -1.882
_refine_diff_density_rms         0.196

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11
_database_code_depnum_ccdc_archive 'CCDC 2155650'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen
Germany
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT973_11                  
;
PROBLEM: Check Calcd Positive Resid. Density on       Au1       1.64 eA-3  
RESPONSE: The residual electron density appears to be a result
of an insufficiently accurate model. Deviations from the
independent atom model will be clearest around the heavy atoms
and the comparably high resulution may cause this insufficient 
description. Truncation of the resolution eliminates the issue,
but as this would decrease the overlall accuracy of the 
structure we we see no reason to do so.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H20 Au N P Si, C F3 O3 S, C H Cl3'
_chemical_formula_sum            'C31 H21 Au Cl3 F3 N O3 P S Si'
_chemical_formula_weight         906.92

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'
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'
S S 0.1246 0.1234 '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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.809(6)
_cell_length_b                   12.499(6)
_cell_length_c                   13.559(7)
_cell_angle_alpha                107.939(9)
_cell_angle_beta                 92.021(9)
_cell_angle_gamma                106.849(9)
_cell_volume                     1652.3(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    3804
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      30.43

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    4.893
_shelx_estimated_absorpt_T_min   0.441
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6212
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      240(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25592
_diffrn_reflns_av_unetI/netI     0.0867
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.805
_diffrn_reflns_theta_max         30.598
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9626
_reflns_number_gt                6949
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0331P)²+2.2370P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9626
_refine_ls_number_parameters     407
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1225
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.07471(3) -0.05830(2) 0.29641(2) 0.03756(9) Uani 1 1 d . . . . .
S1 S -0.20023(17) 0.19408(16) 0.48652(14) 0.0412(4) Uani 1 1 d . . . . .
P1 P 0.93891(16) 0.81349(14) 1.15385(12) 0.0302(3) Uani 1 1 d . . . . .
Si1 Si 0.75437(16) 0.64716(15) 0.95786(12) 0.0293(4) Uani 1 1 d . . . . .
F1 F -0.1574(6) 0.4209(5) 0.5311(5) 0.098(2) Uani 1 1 d . . . . .
F2 F 0.0136(5) 0.3736(5) 0.5405(5) 0.0850(17) Uani 1 1 d . . . . .
F3 F -0.0880(6) 0.3426(5) 0.3925(4) 0.096(2) Uani 1 1 d . . . . .
O1 O -0.2028(6) 0.2084(5) 0.5947(4) 0.0624(16) Uani 1 1 d . . . . .
O2 O -0.3236(5) 0.1721(5) 0.4302(4) 0.0555(14) Uani 1 1 d . . . . .
O3 O -0.1279(5) 0.1202(5) 0.4346(5) 0.0670(18) Uani 1 1 d . . . . .
N1 N 0.2020(5) 0.0696(5) 0.4251(4) 0.0358(12) Uani 1 1 d . . . . .
C1 C 0.9096(6) 0.6568(5) 1.1317(4) 0.0297(13) Uani 1 1 d . . . . .
C2 C 0.9661(6) 0.6165(6) 1.1998(5) 0.0346(14) Uani 1 1 d . . . . .
H2 H 1.021968 0.670514 1.260485 0.042 Uiso 1 1 calc R U . . .
C3 C 0.9394(7) 0.4953(7) 1.1777(6) 0.0461(18) Uani 1 1 d . . . . .
H3 H 0.976407 0.466670 1.223920 0.055 Uiso 1 1 calc R U . . .
C4 C 0.8588(7) 0.4172(6) 1.0881(6) 0.0452(17) Uani 1 1 d . . . . .
H4 H 0.841706 0.335315 1.073101 0.054 Uiso 1 1 calc R U . . .
C5 C 0.8026(6) 0.4574(6) 1.0198(5) 0.0368(15) Uani 1 1 d . . . . .
H5 H 0.748525 0.402666 0.958596 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8250(6) 0.5779(5) 1.0405(4) 0.0291(13) Uani 1 1 d . . . . .
C7 C 0.7736(6) 0.8240(5) 1.1461(4) 0.0300(13) Uani 1 1 d . . . . .
C8 C 0.7374(7) 0.9031(6) 1.2273(5) 0.0398(16) Uani 1 1 d . . . . .
H8 H 0.796081 0.948755 1.288875 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6162(8) 0.9140(6) 1.2172(6) 0.0478(18) Uani 1 1 d . . . . .
H9 H 0.591042 0.967627 1.271626 0.057 Uiso 1 1 calc R U . . .
C10 C 0.5300(8) 0.8459(7) 1.1264(6) 0.0514(19) Uani 1 1 d . . . . .
H10 H 0.446792 0.854240 1.119344 0.062 Uiso 1 1 calc R U . . .
C11 C 0.5653(6) 0.7659(6) 1.0461(5) 0.0405(16) Uani 1 1 d . . . . .
H11 H 0.505528 0.720497 0.985118 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6866(6) 0.7516(6) 1.0538(5) 0.0342(14) Uani 1 1 d . . . . .
C13 C 0.9884(6) 0.8281(5) 1.0303(5) 0.0335(14) Uani 1 1 d . . . . .
C14 C 1.1065(6) 0.9102(6) 1.0286(5) 0.0374(15) Uani 1 1 d . . . . .
H14 H 1.161388 0.959040 1.091328 0.045 Uiso 1 1 calc R U . . .
C15 C 1.1421(7) 0.9193(6) 0.9347(6) 0.0451(17) Uani 1 1 d . . . . .
H15 H 1.221738 0.974571 0.933229 0.054 Uiso 1 1 calc R U . . .
C16 C 1.0619(7) 0.8481(6) 0.8424(6) 0.0460(17) Uani 1 1 d . . . . .
H16 H 1.087016 0.854833 0.778328 0.055 Uiso 1 1 calc R U . . .
C17 C 0.9443(7) 0.7666(6) 0.8441(5) 0.0389(16) Uani 1 1 d . . . . .
H17 H 0.889741 0.719007 0.780869 0.047 Uiso 1 1 calc R U . . .
C18 C 0.9056(6) 0.7539(5) 0.9373(5) 0.0305(13) Uani 1 1 d . . . . .
C19 C 0.6365(5) 0.5280(5) 0.8424(4) 0.0234(11) Uani 1 1 d . . . . .
C20 C 0.5078(7) 0.4938(6) 0.8501(5) 0.0379(15) Uani 1 1 d . . . . .
H20 H 0.476941 0.531228 0.910909 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4213(6) 0.4037(6) 0.7686(5) 0.0344(14) Uani 1 1 d . . . . .
H21 H 0.331533 0.382224 0.773675 0.041 Uiso 1 1 calc R U . . .
C22 C 0.4649(6) 0.3449(5) 0.6801(4) 0.0301(13) Uani 1 1 d . . . . .
C23 C 0.5985(6) 0.3807(6) 0.6739(5) 0.0392(16) Uani 1 1 d . . . . .
H23 H 0.631246 0.342060 0.614694 0.047 Uiso 1 1 calc R U . . .
C24 C 0.6829(6) 0.4739(6) 0.7555(5) 0.0402(16) Uani 1 1 d . . . . .
H24 H 0.772496 0.499612 0.750597 0.048 Uiso 1 1 calc R U . . .
C25 C 0.3734(5) 0.2471(5) 0.5918(4) 0.0287(13) Uani 1 1 d . . . . .
C26 C 0.2474(6) 0.2466(6) 0.5693(5) 0.0466(19) Uani 1 1 d . . . . .
H26 H 0.218419 0.307593 0.610893 0.056 Uiso 1 1 calc R U . . .
C27 C 0.1641(7) 0.1570(7) 0.4861(6) 0.052(2) Uani 1 1 d . . . . .
H27 H 0.078569 0.157700 0.472098 0.062 Uiso 1 1 calc R U . . .
C28 C 0.3229(6) 0.0685(6) 0.4456(5) 0.0359(15) Uani 1 1 d . . . . .
H28 H 0.349623 0.006849 0.402401 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4104(6) 0.1552(5) 0.5283(5) 0.0335(14) Uani 1 1 d . . . . .
H29 H 0.494883 0.151628 0.541169 0.040 Uiso 1 1 calc R U . . .
C30 C -0.1051(9) 0.3396(8) 0.4874(6) 0.055(2) Uani 1 1 d . . . . .
C31 C -0.4817(7) 0.2530(7) 0.2969(6) 0.076(3) Uani 1 1 d D . . . .
H31 H -0.453680 0.209249 0.338339 0.091 Uiso 1 1 calc R U . . .
Cl1 Cl -0.3591(3) 0.3037(5) 0.2285(3) 0.1489(18) Uani 1 1 d D . . . .
Cl2 Cl -0.6227(4) 0.1641(5) 0.2131(4) 0.190(2) Uani 1 1 d D . . . .
Cl3 Cl -0.5178(6) 0.3738(4) 0.3785(4) 0.189(2) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N1 2.081(5) . ?
Au1 P1 2.2331(16) 1_444 ?
S1 O3 1.420(5) . ?
S1 O2 1.423(5) . ?
S1 O1 1.424(6) . ?
S1 C30 1.808(9) . ?
P1 C1 1.816(6) . ?
P1 C13 1.822(7) . ?
P1 C7 1.830(7) . ?
Si1 C12 1.873(7) . ?
Si1 C6 1.873(7) . ?
Si1 C18 1.878(6) . ?
Si1 C19 1.902(5) . ?
F1 C30 1.300(9) . ?
F2 C30 1.332(10) . ?
F3 C30 1.316(9) . ?
N1 C27 1.331(8) . ?
N1 C28 1.332(8) . ?
C1 C2 1.380(8) . ?
C1 C6 1.409(7) . ?
C2 C3 1.390(10) . ?
C2 H2 0.9400 . ?
C3 C4 1.375(10) . ?
C3 H3 0.9400 . ?
C4 C5 1.379(10) . ?
C4 H4 0.9400 . ?
C5 C6 1.388(9) . ?
C5 H5 0.9400 . ?
C7 C8 1.389(8) . ?
C7 C12 1.412(8) . ?
C8 C9 1.363(10) . ?
C8 H8 0.9400 . ?
C9 C10 1.386(10) . ?
C9 H9 0.9400 . ?
C10 C11 1.382(10) . ?
C10 H10 0.9400 . ?
C11 C12 1.378(9) . ?
C11 H11 0.9400 . ?
C13 C14 1.393(9) . ?
C13 C18 1.404(8) . ?
C14 C15 1.371(9) . ?
C14 H14 0.9400 . ?
C15 C16 1.378(10) . ?
C15 H15 0.9400 . ?
C16 C17 1.386(10) . ?
C16 H16 0.9400 . ?
C17 C18 1.384(9) . ?
C17 H17 0.9400 . ?
C19 C20 1.349(9) . ?
C19 C24 1.357(8) . ?
C20 C21 1.383(8) . ?
C20 H20 0.9400 . ?
C21 C22 1.378(8) . ?
C21 H21 0.9400 . ?
C22 C23 1.396(8) . ?
C22 C25 1.490(7) . ?
C23 C24 1.390(8) . ?
C23 H23 0.9400 . ?
C24 H24 0.9400 . ?
C25 C29 1.379(8) . ?
C25 C26 1.383(8) . ?
C26 C27 1.380(8) . ?
C26 H26 0.9400 . ?
C27 H27 0.9400 . ?
C28 C29 1.381(8) . ?
C28 H28 0.9400 . ?
C29 H29 0.9400 . ?
C31 Cl2 1.723(7) . ?
C31 Cl1 1.726(7) . ?
C31 Cl3 1.731(7) . ?
C31 H31 0.9900 . ?

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
N1 Au1 P1 176.36(16) . 1_444 ?
O3 S1 O2 114.4(3) . . ?
O3 S1 O1 115.0(4) . . ?
O2 S1 O1 114.2(4) . . ?
O3 S1 C30 103.5(4) . . ?
O2 S1 C30 104.4(4) . . ?
O1 S1 C30 103.5(4) . . ?
C1 P1 C13 102.4(3) . . ?
C1 P1 C7 102.7(3) . . ?
C13 P1 C7 102.3(3) . . ?
C1 P1 Au1 117.2(2) . 1_666 ?
C13 P1 Au1 115.0(2) . 1_666 ?
C7 P1 Au1 115.2(2) . 1_666 ?
C12 Si1 C6 103.4(3) . . ?
C12 Si1 C18 100.8(3) . . ?
C6 Si1 C18 101.4(3) . . ?
C12 Si1 C19 117.4(3) . . ?
C6 Si1 C19 110.3(3) . . ?
C18 Si1 C19 121.0(3) . . ?
C27 N1 C28 119.0(5) . . ?
C27 N1 Au1 119.7(4) . . ?
C28 N1 Au1 121.3(4) . . ?
C2 C1 C6 121.6(6) . . ?
C2 C1 P1 122.4(4) . . ?
C6 C1 P1 116.0(5) . . ?
C1 C2 C3 119.2(6) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 119.8(7) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.9(7) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 120.8(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 117.6(6) . . ?
C5 C6 Si1 126.3(4) . . ?
C1 C6 Si1 116.1(5) . . ?
C8 C7 C12 121.7(6) . . ?
C8 C7 P1 120.6(5) . . ?
C12 C7 P1 117.7(5) . . ?
C9 C8 C7 119.5(6) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 119.9(7) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.6(7) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 121.2(6) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C7 117.1(6) . . ?
C11 C12 Si1 128.9(5) . . ?
C7 C12 Si1 114.1(5) . . ?
C14 C13 C18 120.9(6) . . ?
C14 C13 P1 120.6(5) . . ?
C18 C13 P1 118.5(5) . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 120.5(7) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C17 120.0(7) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 121.2(6) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C13 117.8(6) . . ?
C17 C18 Si1 128.5(5) . . ?
C13 C18 Si1 113.7(5) . . ?
C20 C19 C24 120.7(5) . . ?
C20 C19 Si1 119.3(4) . . ?
C24 C19 Si1 119.9(4) . . ?
C19 C20 C21 120.1(6) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.9(6) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 118.1(5) . . ?
C21 C22 C25 121.7(5) . . ?
C23 C22 C25 120.1(5) . . ?
C24 C23 C22 119.8(6) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C19 C24 C23 120.3(6) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C29 C25 C26 117.3(5) . . ?
C29 C25 C22 122.0(5) . . ?
C26 C25 C22 120.7(6) . . ?
C27 C26 C25 120.3(6) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
N1 C27 C26 121.5(6) . . ?
N1 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
N1 C28 C29 122.1(6) . . ?
N1 C28 H28 118.9 . . ?
C29 C28 H28 118.9 . . ?
C25 C29 C28 119.8(6) . . ?
C25 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
F1 C30 F3 107.3(8) . . ?
F1 C30 F2 106.5(7) . . ?
F3 C30 F2 106.5(7) . . ?
F1 C30 S1 112.8(6) . . ?
F3 C30 S1 112.3(6) . . ?
F2 C30 S1 111.1(6) . . ?
Cl2 C31 Cl1 110.8(4) . . ?
Cl2 C31 Cl3 106.5(5) . . ?
Cl1 C31 Cl3 108.4(5) . . ?
Cl2 C31 H31 110.3 . . ?
Cl1 C31 H31 110.3 . . ?
Cl3 C31 H31 110.3 . . ?

_refine_diff_density_max         1.137
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.163

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4ea
_database_code_depnum_ccdc_archive 'CCDC 2155647'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen
Germany
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            4ea
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H20 N P Si, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C31 H24 N O P Si'
_chemical_formula_weight         485.57

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   7.9479(3)
_cell_length_b                   21.8833(8)
_cell_length_c                   14.4641(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.065(3)
_cell_angle_gamma                90
_cell_volume                     2515.69(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30123
_cell_measurement_theta_min      4.04
_cell_measurement_theta_max      70.48

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.611
_shelx_estimated_absorpt_T_min   0.739
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_T_min  0.4077
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23998
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         5.069
_diffrn_reflns_theta_max         69.994
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             4530
_reflns_number_gt                3649
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_refine_special_details          'Refined as a 2-component twin.,Twin'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0866P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4530
_refine_ls_number_parameters     347
_refine_ls_number_restraints     41
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1244
_refine_ls_wR_factor_gt          0.1159
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
P1 P 0.74877(8) 0.80140(3) 0.33334(5) 0.01853(17) Uani 1 1 d . . . . .
Si1 Si 0.46489(9) 0.70267(3) 0.33796(6) 0.01627(17) Uani 1 1 d . . . . .
N1 N -0.3443(3) 0.41407(12) 0.3501(2) 0.0301(6) Uani 1 1 d . . . . .
C1 C 0.7377(4) 0.74536(12) 0.2383(2) 0.0187(6) Uani 1 1 d . . . . .
C2 C 0.8558(3) 0.74842(13) 0.1675(2) 0.0240(6) Uani 1 1 d . . . . .
H2 H 0.938394 0.779804 0.167466 0.029 Uiso 1 1 calc R U . . .
C3 C 0.8525(4) 0.70539(14) 0.0968(2) 0.0288(7) Uani 1 1 d . . . . .
H3 H 0.933649 0.707452 0.048725 0.035 Uiso 1 1 calc R U . . .
C4 C 0.7325(4) 0.65955(14) 0.0957(2) 0.0284(7) Uani 1 1 d . . . . .
H4 H 0.732218 0.630087 0.047446 0.034 Uiso 1 1 calc R U . . .
C5 C 0.6114(3) 0.65673(13) 0.1658(2) 0.0215(6) Uani 1 1 d . . . . .
H5 H 0.527842 0.625705 0.164358 0.026 Uiso 1 1 calc R U . . .
C6 C 0.6128(3) 0.69925(12) 0.2378(2) 0.0179(6) Uani 1 1 d . . . . .
C7 C 0.5265(3) 0.82681(12) 0.3327(2) 0.0181(5) Uani 1 1 d . . . . .
C8 C 0.4954(3) 0.88915(12) 0.3284(2) 0.0215(6) Uani 1 1 d . . . . .
H8 H 0.586891 0.916988 0.324491 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3307(4) 0.91120(13) 0.3296(2) 0.0258(6) Uani 1 1 d . . . . .
H9 H 0.309800 0.953856 0.325331 0.031 Uiso 1 1 calc R U . . .
C10 C 0.1981(4) 0.87073(13) 0.3372(2) 0.0245(6) Uani 1 1 d . . . . .
H10 H 0.085960 0.885634 0.339460 0.029 Uiso 1 1 calc R U . . .
C11 C 0.2285(3) 0.80797(12) 0.3414(2) 0.0198(5) Uani 1 1 d . . . . .
H11 H 0.136175 0.780662 0.347024 0.024 Uiso 1 1 calc R U . . .
C12 C 0.3923(3) 0.78438(12) 0.3375(2) 0.0182(5) Uani 1 1 d . . . . .
C13 C 0.7427(4) 0.74707(12) 0.4308(2) 0.0190(6) Uani 1 1 d . . . . .
C14 C 0.8641(4) 0.75162(13) 0.4997(2) 0.0228(6) Uani 1 1 d . . . . .
H14 H 0.947624 0.782587 0.495872 0.027 Uiso 1 1 calc R U . . .
C15 C 0.8649(4) 0.71133(14) 0.5741(2) 0.0270(7) Uani 1 1 d . . . . .
H15 H 0.949217 0.714557 0.620460 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7422(4) 0.66644(13) 0.5804(2) 0.0252(6) Uani 1 1 d . . . . .
H16 H 0.742150 0.639085 0.631417 0.030 Uiso 1 1 calc R U . . .
C17 C 0.6190(4) 0.66132(13) 0.5122(2) 0.0211(6) Uani 1 1 d . . . . .
H17 H 0.535637 0.630369 0.517016 0.025 Uiso 1 1 calc R U . . .
C18 C 0.6168(3) 0.70107(13) 0.4372(2) 0.0183(6) Uani 1 1 d . . . . .
C19 C 0.3007(3) 0.64190(12) 0.3374(2) 0.0202(6) Uani 1 1 d . . . . .
C20 C 0.1338(4) 0.65450(14) 0.3136(3) 0.0343(8) Uani 1 1 d . . . . .
H20 H 0.103888 0.694824 0.295627 0.041 Uiso 1 1 calc R U . . .
C21 C 0.0113(4) 0.60986(14) 0.3156(3) 0.0339(8) Uani 1 1 d . . . . .
H21 H -0.101091 0.620200 0.299572 0.041 Uiso 1 1 calc R U . . .
C22 C 0.0489(3) 0.55006(12) 0.3405(2) 0.0198(6) Uani 1 1 d . . . . .
C23 C 0.2159(4) 0.53614(13) 0.3609(2) 0.0235(7) Uani 1 1 d . . . . .
H23 H 0.246312 0.495275 0.375522 0.028 Uiso 1 1 calc R U . . .
C24 C 0.3387(3) 0.58159(13) 0.3602(2) 0.0231(6) Uani 1 1 d . . . . .
H24 H 0.451332 0.571177 0.375697 0.028 Uiso 1 1 calc R U . . .
C25 C -0.0856(3) 0.50296(12) 0.3439(2) 0.0211(6) Uani 1 1 d . . . . .
C26 C -0.2325(4) 0.50869(13) 0.2915(2) 0.0255(6) Uani 1 1 d . . . . .
H26 H -0.247724 0.542893 0.251942 0.031 Uiso 1 1 calc R U . . .
C27 C -0.3554(4) 0.46429(14) 0.2977(2) 0.0282(7) Uani 1 1 d . . . . .
H27 H -0.454962 0.469799 0.262234 0.034 Uiso 1 1 calc R U . . .
C28 C -0.2027(4) 0.40885(14) 0.3999(2) 0.0314(8) Uani 1 1 d . . . . .
H28 H -0.190657 0.373808 0.438134 0.038 Uiso 1 1 calc R U . . .
C29 C -0.0723(4) 0.45118(13) 0.3995(2) 0.0251(7) Uani 1 1 d . . . . .
H29 H 0.024765 0.444897 0.436766 0.030 Uiso 1 1 calc R U . . .
C30 C -0.1954(16) -0.0349(8) 0.4774(10) 0.078(5) Uani 0.5 1 d D . P A -1
H30A H -0.163087 -0.064068 0.429144 0.117 Uiso 0.5 1 calc R U P A -1
H30B H -0.263009 -0.002117 0.450101 0.117 Uiso 0.5 1 calc R U P A -1
H30C H -0.261562 -0.056048 0.524824 0.117 Uiso 0.5 1 calc R U P A -1
C31 C -0.0396(13) -0.0082(4) 0.5208(7) 0.046(3) Uani 0.5 1 d D . P A -1
O1 O -0.0023(11) -0.0149(4) 0.5998(5) 0.090(2) Uani 0.5 1 d D . P A -1
O2 O 0.0612(11) 0.0263(4) 0.4656(5) 0.0386(19) Uani 0.5 1 d D . P A -1
C32 C 0.2347(12) 0.0347(6) 0.4985(7) 0.035(2) Uani 0.5 1 d D . P A -1
H32A H 0.295107 -0.004815 0.497331 0.042 Uiso 0.5 1 calc R U P A -1
H32B H 0.233807 0.049932 0.562938 0.042 Uiso 0.5 1 calc R U P A -1
C33 C 0.3225(7) 0.0796(3) 0.4375(4) 0.0250(13) Uani 0.5 1 d D . P A -1
H33A H 0.329074 0.063279 0.374591 0.038 Uiso 0.5 1 calc R U P A -1
H33B H 0.436315 0.086961 0.461176 0.038 Uiso 0.5 1 calc R U P A -1
H33C H 0.259614 0.118173 0.436896 0.038 Uiso 0.5 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
P1 C1 1.844(3) . ?
P1 C13 1.845(3) . ?
P1 C7 1.852(3) . ?
Si1 C19 1.863(3) . ?
Si1 C6 1.869(3) . ?
Si1 C18 1.874(3) . ?
Si1 C12 1.879(3) . ?
N1 C27 1.338(4) . ?
N1 C28 1.340(4) . ?
C1 C2 1.391(4) . ?
C1 C6 1.416(4) . ?
C2 C3 1.390(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.388(4) . ?
C7 C12 1.416(4) . ?
C8 C9 1.396(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.396(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.402(4) . ?
C11 H11 0.9500 . ?
C13 C14 1.390(4) . ?
C13 C18 1.422(4) . ?
C14 C15 1.392(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(4) . ?
C17 H17 0.9500 . ?
C19 C24 1.394(4) . ?
C19 C20 1.398(4) . ?
C20 C21 1.379(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(4) . ?
C22 C25 1.486(4) . ?
C23 C24 1.394(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C29 1.394(4) . ?
C25 C26 1.396(4) . ?
C26 C27 1.381(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.390(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.506(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O1 1.190(9) . ?
C31 O2 1.360(7) . ?
O2 C32 1.470(7) . ?
C32 C33 1.493(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C13 98.05(12) . . ?
C1 P1 C7 98.71(13) . . ?
C13 P1 C7 99.86(13) . . ?
C19 Si1 C6 114.15(13) . . ?
C19 Si1 C18 116.14(13) . . ?
C6 Si1 C18 100.82(12) . . ?
C19 Si1 C12 117.67(12) . . ?
C6 Si1 C12 103.25(13) . . ?
C18 Si1 C12 102.57(12) . . ?
C27 N1 C28 115.4(3) . . ?
C2 C1 C6 120.3(3) . . ?
C2 C1 P1 119.0(2) . . ?
C6 C1 P1 120.7(2) . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.8(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 Si1 126.9(2) . . ?
C1 C6 Si1 114.2(2) . . ?
C8 C7 C12 120.9(2) . . ?
C8 C7 P1 117.71(19) . . ?
C12 C7 P1 121.4(2) . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 119.7(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C12 121.4(2) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C7 117.4(2) . . ?
C11 C12 Si1 129.5(2) . . ?
C7 C12 Si1 113.13(19) . . ?
C14 C13 C18 119.5(3) . . ?
C14 C13 P1 118.9(2) . . ?
C18 C13 P1 121.6(2) . . ?
C13 C14 C15 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C13 119.0(3) . . ?
C17 C18 Si1 128.1(2) . . ?
C13 C18 Si1 113.0(2) . . ?
C24 C19 C20 116.8(2) . . ?
C24 C19 Si1 121.6(2) . . ?
C20 C19 Si1 121.7(2) . . ?
C21 C20 C19 121.7(3) . . ?
C21 C20 H20 119.2 . . ?
C19 C20 H20 119.2 . . ?
C20 C21 C22 121.4(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 117.8(3) . . ?
C21 C22 C25 120.5(2) . . ?
C23 C22 C25 121.8(2) . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C19 C24 C23 121.7(3) . . ?
C19 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C29 C25 C26 116.7(3) . . ?
C29 C25 C22 121.9(3) . . ?
C26 C25 C22 121.4(3) . . ?
C27 C26 C25 119.5(3) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
N1 C27 C26 124.6(3) . . ?
N1 C27 H27 117.7 . . ?
C26 C27 H27 117.7 . . ?
N1 C28 C29 124.5(3) . . ?
N1 C28 H28 117.7 . . ?
C29 C28 H28 117.7 . . ?
C28 C29 C25 119.2(3) . . ?
C28 C29 H29 120.4 . . ?
C25 C29 H29 120.4 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O1 C31 O2 119.0(8) . . ?
O1 C31 C30 123.8(10) . . ?
O2 C31 C30 117.1(8) . . ?
C31 O2 C32 115.7(6) . . ?
O2 C32 C33 109.3(7) . . ?
O2 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
O2 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.065

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4a
_database_code_depnum_ccdc_archive 'CCDC 2155645'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen
Germany
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT201_4a                  
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         12 Report
RESPONSE: The atoms that are strongly affected by the main
residue disorder, namely the pyridyl and the adjacent phenylene
ring were refined with a single iotropic displacement 
parameter. The refinement of indiidual or even anisotropic 
displacement parameters was attempted but led to unrasonable
sizes and shapes so we decided to report this more simple
model.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            4a
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H20 N P Si'
_chemical_formula_sum            'C29 H20 N P Si'
_chemical_formula_weight         441.52

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.381(3)
_cell_length_b                   10.216(3)
_cell_length_c                   14.463(5)
_cell_angle_alpha                110.247(4)
_cell_angle_beta                 96.711(6)
_cell_angle_gamma                98.434(5)
_cell_volume                     1130.3(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    865
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      20.45

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.192
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6243
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12630
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.141
_diffrn_reflns_theta_max         25.329
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4121
_reflns_number_gt                2528
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0966P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4121
_refine_ls_number_parameters     260
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.1884
_refine_ls_wR_factor_gt          0.1737
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
P1 P 0.83923(12) 0.34652(11) 0.84404(7) 0.0290(3) Uani 1 1 d . . . . .
Si1 Si 0.71812(12) 0.26624(12) 0.61530(7) 0.0290(3) Uani 1 1 d . . . . .
C1 C 0.6191(5) 0.3303(4) 0.7986(3) 0.0318(9) Uani 1 1 d . . . . .
C2 C 0.5126(5) 0.3510(5) 0.8659(3) 0.0524(13) Uani 1 1 d . . . . .
H2 H 0.552296 0.373686 0.935012 0.063 Uiso 1 1 calc R U . . .
C3 C 0.3461(6) 0.3382(6) 0.8317(4) 0.081(2) Uani 1 1 d . . . . .
H3 H 0.272186 0.350155 0.877637 0.098 Uiso 1 1 calc R U . . .
C4 C 0.2884(6) 0.3088(6) 0.7328(3) 0.0761(18) Uani 1 1 d . . . . .
H4 H 0.175194 0.302621 0.710861 0.091 Uiso 1 1 calc R U . . .
C5 C 0.3930(5) 0.2881(5) 0.6646(3) 0.0505(12) Uani 1 1 d . . . . .
H5 H 0.351709 0.267640 0.595975 0.061 Uiso 1 1 calc R U . . .
C6 C 0.5596(5) 0.2969(4) 0.6959(3) 0.0317(9) Uani 1 1 d . . . . .
C7 C 0.9289(5) 0.4636(4) 0.7834(3) 0.0319(9) Uani 1 1 d . . . . .
C8 C 1.0551(5) 0.5788(4) 0.8383(3) 0.0429(11) Uani 1 1 d . . . . .
H8 H 1.087332 0.601199 0.908060 0.051 Uiso 1 1 calc R U . . .
C9 C 1.1343(6) 0.6611(5) 0.7928(3) 0.0633(15) Uani 1 1 d . . . . .
H9 H 1.222322 0.738097 0.831154 0.076 Uiso 1 1 calc R U . . .
C10 C 1.0869(7) 0.6326(6) 0.6921(4) 0.0758(18) Uani 1 1 d . . . . .
H10 H 1.140626 0.690490 0.661237 0.091 Uiso 1 1 calc R U . . .
C11 C 0.9585(6) 0.5173(5) 0.6355(3) 0.0568(14) Uani 1 1 d . . . . .
H11 H 0.925711 0.497549 0.566139 0.068 Uiso 1 1 calc R U . . .
C12 C 0.8786(5) 0.4316(4) 0.6792(3) 0.0348(10) Uani 1 1 d . . . . .
C13 C 0.8712(5) 0.1761(4) 0.7540(3) 0.0331(10) Uani 1 1 d . . . . .
C14 C 0.9562(7) 0.0939(6) 0.7916(3) 0.0655(16) Uani 1 1 d . . . . .
H14 H 0.992068 0.123779 0.861801 0.079 Uiso 1 1 calc R U . . .
C15 C 0.9894(8) -0.0310(7) 0.7281(4) 0.100(2) Uani 1 1 d . . . . .
H15 H 1.048184 -0.086496 0.754838 0.120 Uiso 1 1 calc R U . . .
C16 C 0.9379(7) -0.0754(6) 0.6265(4) 0.083(2) Uani 1 1 d . . . . .
H16 H 0.959394 -0.162449 0.583166 0.099 Uiso 1 1 calc R U . . .
C17 C 0.8546(5) 0.0065(5) 0.5869(3) 0.0462(12) Uani 1 1 d . . . . .
H17 H 0.821367 -0.024234 0.516403 0.055 Uiso 1 1 calc R U . . .
C18 C 0.8189(4) 0.1336(4) 0.6493(3) 0.0306(9) Uani 1 1 d . . . . .
C19A C 0.6278(14) 0.2182(10) 0.4818(7) 0.0245(11) Uiso 0.466(3) 1 d D U P A 1
C20A C 0.6261(12) 0.1012(11) 0.3973(7) 0.0259(6) Uiso 0.466(3) 1 d D U P A 1
H20A H 0.679627 0.028176 0.403723 0.031 Uiso 0.466(3) 1 calc R U P A 1
C21A C 0.5483(14) 0.0869(12) 0.3030(8) 0.0259(6) Uiso 0.466(3) 1 d D U P A 1
H21A H 0.549778 0.004424 0.246719 0.031 Uiso 0.466(3) 1 calc R U P A 1
C22A C 0.4681(15) 0.1909(11) 0.2890(6) 0.0235(11) Uiso 0.466(3) 1 d D U P A 1
C23A C 0.4573(10) 0.3043(8) 0.3726(5) 0.0259(6) Uiso 0.466(3) 1 d D U P A 1
H23A H 0.396808 0.373151 0.365697 0.031 Uiso 0.466(3) 1 calc R U P A 1
C24A C 0.5345(10) 0.3184(8) 0.4670(5) 0.0259(6) Uiso 0.466(3) 1 d D U P A 1
H24A H 0.525095 0.397259 0.523593 0.031 Uiso 0.466(3) 1 calc R U P A 1
C25A C 0.3829(13) 0.1747(9) 0.1888(6) 0.0240(11) Uiso 0.466(3) 1 d D U P A 1
C26A C 0.3870(10) 0.2907(9) 0.1591(6) 0.0340(7) Uiso 0.466(3) 1 d D U P A 1
H26A H 0.445553 0.382144 0.203553 0.041 Uiso 0.466(3) 1 calc R U P A 1
C27A C 0.3070(11) 0.2742(9) 0.0660(5) 0.0340(7) Uiso 0.466(3) 1 d D U P A 1
H27A H 0.315246 0.355482 0.047734 0.041 Uiso 0.466(3) 1 calc R U P A 1
N1A N 0.2176(11) 0.1498(8) -0.0009(6) 0.0424(13) Uiso 0.466(3) 1 d D U P A 1
C28A C 0.2221(10) 0.0370(8) 0.0274(6) 0.0340(7) Uiso 0.466(3) 1 d D U P A 1
H28A H 0.164343 -0.053876 -0.018360 0.041 Uiso 0.466(3) 1 calc R U P A 1
C29A C 0.3051(10) 0.0451(8) 0.1185(5) 0.0340(7) Uiso 0.466(3) 1 d D U P A 1
H29A H 0.307929 -0.039202 0.132061 0.041 Uiso 0.466(3) 1 calc R U P A 1
C19B C 0.6399(12) 0.2424(9) 0.4817(7) 0.0245(11) Uiso 0.534(3) 1 d D U P A 2
C20B C 0.6025(11) 0.1066(9) 0.4087(6) 0.0259(6) Uiso 0.534(3) 1 d D U P A 2
H20B H 0.626544 0.029389 0.426312 0.031 Uiso 0.534(3) 1 calc R U P A 2
C21B C 0.5314(12) 0.0796(11) 0.3108(7) 0.0259(6) Uiso 0.534(3) 1 d D U P A 2
H21B H 0.508847 -0.014870 0.262758 0.031 Uiso 0.534(3) 1 calc R U P A 2
C22B C 0.4929(13) 0.1889(9) 0.2826(6) 0.0235(11) Uiso 0.534(3) 1 d D U P A 2
C23B C 0.5362(9) 0.3304(7) 0.3557(5) 0.0259(6) Uiso 0.534(3) 1 d D U P A 2
H23B H 0.514582 0.408202 0.337996 0.031 Uiso 0.534(3) 1 calc R U P A 2
C24B C 0.6095(9) 0.3540(7) 0.4521(5) 0.0259(6) Uiso 0.534(3) 1 d D U P A 2
H24B H 0.640105 0.448818 0.499687 0.031 Uiso 0.534(3) 1 calc R U P A 2
C25B C 0.4090(11) 0.1625(8) 0.1797(5) 0.0240(11) Uiso 0.534(3) 1 d D U P A 2
C26B C 0.3039(9) 0.2475(8) 0.1604(5) 0.0340(7) Uiso 0.534(3) 1 d D U P A 2
H26B H 0.284066 0.326000 0.213475 0.041 Uiso 0.534(3) 1 calc R U P A 2
C27B C 0.2287(9) 0.2153(8) 0.0624(5) 0.0340(7) Uiso 0.534(3) 1 d D U P A 2
H27B H 0.161356 0.276742 0.050184 0.041 Uiso 0.534(3) 1 calc R U P A 2
N1B N 0.2443(9) 0.1047(7) -0.0153(5) 0.0424(13) Uiso 0.534(3) 1 d D U P A 2
C28B C 0.3509(9) 0.0246(7) 0.0031(5) 0.0340(7) Uiso 0.534(3) 1 d D U P A 2
H28B H 0.370446 -0.051617 -0.051749 0.041 Uiso 0.534(3) 1 calc R U P A 2
C29B C 0.4323(9) 0.0491(7) 0.0985(5) 0.0340(7) Uiso 0.534(3) 1 d D U P A 2
H29B H 0.503469 -0.011035 0.108396 0.041 Uiso 0.534(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
P1 C7 1.839(4) . ?
P1 C1 1.848(4) . ?
P1 C13 1.857(4) . ?
Si1 C19A 1.853(10) . ?
Si1 C6 1.859(4) . ?
Si1 C12 1.865(4) . ?
Si1 C18 1.868(4) . ?
Si1 C19B 1.885(9) . ?
C1 C2 1.380(5) . ?
C1 C6 1.414(5) . ?
C2 C3 1.396(6) . ?
C3 C4 1.367(6) . ?
C4 C5 1.378(6) . ?
C5 C6 1.396(5) . ?
C7 C8 1.388(5) . ?
C7 C12 1.423(5) . ?
C8 C9 1.379(6) . ?
C9 C10 1.379(6) . ?
C10 C11 1.404(6) . ?
C11 C12 1.387(6) . ?
C13 C14 1.382(5) . ?
C13 C18 1.417(5) . ?
C14 C15 1.379(7) . ?
C15 C16 1.373(6) . ?
C16 C17 1.387(6) . ?
C17 C18 1.399(5) . ?
C19A C20A 1.380(10) . ?
C19A C24A 1.433(10) . ?
C20A C21A 1.391(10) . ?
C21A C22A 1.396(10) . ?
C22A C23A 1.378(10) . ?
C22A C25A 1.482(9) . ?
C23A C24A 1.390(8) . ?
C25A C29A 1.369(10) . ?
C25A C26A 1.390(10) . ?
C26A C27A 1.375(9) . ?
C27A N1A 1.346(10) . ?
N1A C28A 1.353(10) . ?
C28A C29A 1.386(9) . ?
C19B C20B 1.385(9) . ?
C19B C24B 1.394(9) . ?
C20B C21B 1.385(9) . ?
C21B C22B 1.381(9) . ?
C22B C23B 1.428(9) . ?
C22B C25B 1.485(8) . ?
C23B C24B 1.380(8) . ?
C25B C29B 1.391(9) . ?
C25B C26B 1.394(9) . ?
C26B C27B 1.386(9) . ?
C27B N1B 1.325(9) . ?
N1B C28B 1.360(9) . ?
C28B C29B 1.386(8) . ?

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
C7 P1 C1 99.77(17) . . ?
C7 P1 C13 97.41(18) . . ?
C1 P1 C13 99.15(17) . . ?
C19A Si1 C6 111.3(4) . . ?
C19A Si1 C12 119.0(3) . . ?
C6 Si1 C12 102.23(17) . . ?
C19A Si1 C18 117.5(3) . . ?
C6 Si1 C18 103.71(17) . . ?
C12 Si1 C18 100.97(17) . . ?
C6 Si1 C19B 113.2(3) . . ?
C12 Si1 C19B 111.5(3) . . ?
C18 Si1 C19B 122.8(3) . . ?
C2 C1 C6 120.0(3) . . ?
C2 C1 P1 119.4(3) . . ?
C6 C1 P1 120.5(3) . . ?
C1 C2 C3 119.5(4) . . ?
C4 C3 C2 120.7(4) . . ?
C3 C4 C5 120.5(4) . . ?
C4 C5 C6 120.2(4) . . ?
C5 C6 C1 119.0(4) . . ?
C5 C6 Si1 126.7(3) . . ?
C1 C6 Si1 114.4(3) . . ?
C8 C7 C12 119.6(4) . . ?
C8 C7 P1 119.5(3) . . ?
C12 C7 P1 120.7(3) . . ?
C9 C8 C7 120.8(4) . . ?
C10 C9 C8 120.6(4) . . ?
C9 C10 C11 119.4(4) . . ?
C12 C11 C10 121.1(4) . . ?
C11 C12 C7 118.5(4) . . ?
C11 C12 Si1 127.4(3) . . ?
C7 C12 Si1 113.9(3) . . ?
C14 C13 C18 120.2(4) . . ?
C14 C13 P1 117.9(3) . . ?
C18 C13 P1 121.8(3) . . ?
C15 C14 C13 120.6(4) . . ?
C16 C15 C14 120.3(4) . . ?
C15 C16 C17 120.1(4) . . ?
C16 C17 C18 121.0(4) . . ?
C17 C18 C13 117.8(3) . . ?
C17 C18 Si1 129.4(3) . . ?
C13 C18 Si1 112.7(3) . . ?
C20A C19A C24A 115.6(8) . . ?
C20A C19A Si1 131.8(7) . . ?
C24A C19A Si1 112.4(6) . . ?
C19A C20A C21A 121.9(9) . . ?
C20A C21A C22A 121.5(10) . . ?
C23A C22A C21A 118.1(8) . . ?
C23A C22A C25A 120.1(8) . . ?
C21A C22A C25A 121.6(8) . . ?
C22A C23A C24A 120.3(7) . . ?
C23A C24A C19A 122.3(7) . . ?
C29A C25A C26A 116.3(7) . . ?
C29A C25A C22A 122.4(8) . . ?
C26A C25A C22A 121.1(8) . . ?
C27A C26A C25A 120.5(8) . . ?
N1A C27A C26A 123.9(8) . . ?
C27A N1A C28A 114.5(7) . . ?
N1A C28A C29A 124.5(7) . . ?
C25A C29A C28A 119.8(7) . . ?
C20B C19B C24B 117.3(7) . . ?
C20B C19B Si1 119.1(6) . . ?
C24B C19B Si1 123.6(6) . . ?
C21B C20B C19B 122.3(8) . . ?
C22B C21B C20B 120.6(9) . . ?
C21B C22B C23B 118.0(7) . . ?
C21B C22B C25B 121.9(7) . . ?
C23B C22B C25B 120.0(7) . . ?
C24B C23B C22B 119.9(6) . . ?
C23B C24B C19B 121.8(6) . . ?
C29B C25B C26B 117.6(6) . . ?
C29B C25B C22B 120.3(7) . . ?
C26B C25B C22B 122.1(7) . . ?
C27B C26B C25B 118.7(7) . . ?
N1B C27B C26B 124.6(7) . . ?
C27B N1B C28B 116.5(6) . . ?
N1B C28B C29B 122.9(7) . . ?
C28B C29B C25B 119.6(7) . . ?

_refine_diff_density_max         0.608
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.076

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6
_database_code_depnum_ccdc_archive 'CCDC 2155648'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen
Germany
;
_audit_update_record             
;
2022-03-01 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            6
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H20 Au Cl N P Si'
_chemical_formula_sum            'C29 H20 Au Cl N P Si'
_chemical_formula_weight         673.94

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'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0209(3)
_cell_length_b                   11.1466(4)
_cell_length_c                   11.3056(3)
_cell_angle_alpha                90.483(3)
_cell_angle_beta                 101.156(3)
_cell_angle_gamma                104.033(3)
_cell_volume                     1199.95(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18057
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      29.54

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_F_000             652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    6.378
_shelx_estimated_absorpt_T_min   0.832
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4485
_exptl_absorpt_correction_T_max  0.8666
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23397
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.475
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             5714
_reflns_number_gt                4497
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.131.0 (STOE, 2017)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.71.0.0 (STOE, 2016)
X-Area LANA 1.71.4.0 (STOE, 2017)
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5714
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0592
_refine_ls_wR_factor_gt          0.0554
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.47065(2) 0.83263(2) 0.96084(2) 0.01295(6) Uani 1 1 d . . . . .
Cl1 Cl 0.55215(14) 0.89403(12) 1.15994(10) 0.0216(3) Uani 1 1 d . . . . .
P1 P 0.39310(13) 0.76277(12) 0.76941(10) 0.0104(3) Uani 1 1 d . . . . .
Si1 Si 0.28795(13) 0.65737(12) 0.50948(10) 0.0112(3) Uani 1 1 d . . . . .
N1 N -0.0506(5) 0.1304(4) -0.1412(4) 0.0264(11) Uani 1 1 d . . . . .
C1 C 0.3568(5) 0.5961(4) 0.7479(4) 0.0123(10) Uani 1 1 d . . . . .
C2 C 0.3723(5) 0.5212(4) 0.8463(4) 0.0148(11) Uani 1 1 d . . . . .
H2 H 0.404423 0.557250 0.926384 0.018 Uiso 1 1 calc R U . . .
C3 C 0.3400(5) 0.3941(4) 0.8249(4) 0.0171(11) Uani 1 1 d . . . . .
H3 H 0.350519 0.342574 0.890780 0.021 Uiso 1 1 calc R U . . .
C4 C 0.2923(5) 0.3409(5) 0.7077(4) 0.0181(11) Uani 1 1 d . . . . .
H4 H 0.269188 0.253402 0.694266 0.022 Uiso 1 1 calc R U . . .
C5 C 0.2785(5) 0.4150(4) 0.6105(4) 0.0150(10) Uani 1 1 d . . . . .
H5 H 0.247534 0.377707 0.530891 0.018 Uiso 1 1 calc R U . . .
C6 C 0.3094(5) 0.5440(4) 0.6280(4) 0.0115(10) Uani 1 1 d . . . . .
C7 C 0.2274(5) 0.7923(4) 0.6911(4) 0.0100(9) Uani 1 1 d . . . . .
C8 C 0.1574(5) 0.8607(4) 0.7483(4) 0.0128(10) Uani 1 1 d . . . . .
H8 H 0.192336 0.888605 0.830694 0.015 Uiso 1 1 calc R U . . .
C9 C 0.0355(5) 0.8886(4) 0.6853(4) 0.0164(11) Uani 1 1 d . . . . .
H9 H -0.013659 0.934670 0.724120 0.020 Uiso 1 1 calc R U . . .
C10 C -0.0126(5) 0.8477(4) 0.5642(4) 0.0166(11) Uani 1 1 d . . . . .
H10 H -0.094174 0.867886 0.519880 0.020 Uiso 1 1 calc R U . . .
C11 C 0.0564(5) 0.7782(4) 0.5074(4) 0.0137(10) Uani 1 1 d . . . . .
H11 H 0.021312 0.751385 0.424825 0.016 Uiso 1 1 calc R U . . .
C12 C 0.1764(5) 0.7470(4) 0.5694(4) 0.0119(10) Uani 1 1 d . . . . .
C13 C 0.5062(5) 0.8214(4) 0.6631(4) 0.0102(9) Uani 1 1 d . . . . .
C14 C 0.6273(5) 0.9165(4) 0.6982(4) 0.0121(10) Uani 1 1 d . . . . .
H14 H 0.659271 0.944390 0.780793 0.015 Uiso 1 1 calc R U . . .
C15 C 0.7007(5) 0.9702(4) 0.6127(4) 0.0129(10) Uani 1 1 d . . . . .
H15 H 0.782873 1.035722 0.636207 0.016 Uiso 1 1 calc R U . . .
C16 C 0.6542(5) 0.9282(4) 0.4922(4) 0.0122(10) Uani 1 1 d . . . . .
H16 H 0.703945 0.966310 0.433346 0.015 Uiso 1 1 calc R U . . .
C17 C 0.5366(5) 0.8317(4) 0.4572(4) 0.0128(10) Uani 1 1 d . . . . .
H17 H 0.507400 0.803144 0.374596 0.015 Uiso 1 1 calc R U . . .
C18 C 0.4606(5) 0.7759(4) 0.5405(4) 0.0117(10) Uani 1 1 d . . . . .
C19 C 0.2198(5) 0.5745(4) 0.3588(4) 0.0139(10) Uani 1 1 d . . . . .
C20 C 0.3084(5) 0.5389(5) 0.2915(4) 0.0183(11) Uani 1 1 d . . . . .
H20 H 0.406915 0.572323 0.314959 0.022 Uiso 1 1 calc R U . . .
C21 C 0.2564(5) 0.4558(5) 0.1912(4) 0.0188(11) Uani 1 1 d . . . . .
H21 H 0.319718 0.433225 0.147754 0.023 Uiso 1 1 calc R U . . .
C22 C 0.1121(5) 0.4051(4) 0.1535(4) 0.0139(10) Uani 1 1 d . . . . .
C23 C 0.0233(5) 0.4447(4) 0.2186(4) 0.0138(10) Uani 1 1 d . . . . .
H23 H -0.075485 0.414995 0.192703 0.017 Uiso 1 1 calc R U . . .
C24 C 0.0758(5) 0.5263(4) 0.3202(4) 0.0153(10) Uani 1 1 d . . . . .
H24 H 0.012648 0.549211 0.363611 0.018 Uiso 1 1 calc R U . . .
C25 C 0.0561(5) 0.3102(4) 0.0516(4) 0.0148(10) Uani 1 1 d . . . . .
C26 C 0.1303(5) 0.2268(5) 0.0274(4) 0.0245(12) Uani 1 1 d . . . . .
H26 H 0.219230 0.228718 0.076588 0.029 Uiso 1 1 calc R U . . .
C27 C 0.0750(6) 0.1412(5) -0.0681(5) 0.0291(13) Uani 1 1 d . . . . .
H27 H 0.129076 0.085725 -0.083522 0.035 Uiso 1 1 calc R U . . .
C28 C -0.1230(6) 0.2084(5) -0.1163(4) 0.0241(13) Uani 1 1 d . . . . .
H28 H -0.214003 0.200429 -0.164198 0.029 Uiso 1 1 calc R U . . .
C29 C -0.0747(5) 0.3011(4) -0.0247(4) 0.0173(11) Uani 1 1 d . . . . .
H29 H -0.129262 0.357586 -0.013721 0.021 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.2184(11) . ?
Au1 Cl1 2.2790(11) . ?
P1 C1 1.809(5) . ?
P1 C13 1.827(5) . ?
P1 C7 1.830(4) . ?
Si1 C19 1.854(4) . ?
Si1 C6 1.868(5) . ?
Si1 C18 1.874(5) . ?
Si1 C12 1.879(5) . ?
N1 C28 1.319(7) . ?
N1 C27 1.344(6) . ?
C1 C2 1.404(6) . ?
C1 C6 1.415(6) . ?
C2 C3 1.382(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(6) . ?
C5 H5 0.9500 . ?
C7 C8 1.386(6) . ?
C7 C12 1.415(6) . ?
C8 C9 1.395(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(6) . ?
C11 H11 0.9500 . ?
C13 C14 1.392(6) . ?
C13 C18 1.419(6) . ?
C14 C15 1.380(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(6) . ?
C17 H17 0.9500 . ?
C19 C24 1.392(6) . ?
C19 C20 1.397(6) . ?
C20 C21 1.392(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.403(6) . ?
C22 C25 1.484(6) . ?
C23 C24 1.392(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.380(7) . ?
C25 C29 1.402(6) . ?
C26 C27 1.370(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.386(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?

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 176.89(5) . . ?
C1 P1 C13 104.2(2) . . ?
C1 P1 C7 101.59(19) . . ?
C13 P1 C7 100.6(2) . . ?
C1 P1 Au1 113.70(15) . . ?
C13 P1 Au1 117.12(15) . . ?
C7 P1 Au1 117.43(15) . . ?
C19 Si1 C6 110.0(2) . . ?
C19 Si1 C18 120.3(2) . . ?
C6 Si1 C18 103.88(19) . . ?
C19 Si1 C12 118.4(2) . . ?
C6 Si1 C12 102.0(2) . . ?
C18 Si1 C12 99.8(2) . . ?
C28 N1 C27 116.1(4) . . ?
C2 C1 C6 121.3(4) . . ?
C2 C1 P1 121.3(3) . . ?
C6 C1 P1 117.3(3) . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C1 117.8(4) . . ?
C5 C6 Si1 126.8(3) . . ?
C1 C6 Si1 115.3(3) . . ?
C8 C7 C12 121.3(4) . . ?
C8 C7 P1 120.8(3) . . ?
C12 C7 P1 117.8(3) . . ?
C7 C8 C9 120.1(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 121.1(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 117.5(4) . . ?
C11 C12 Si1 128.1(3) . . ?
C7 C12 Si1 114.3(3) . . ?
C14 C13 C18 120.4(4) . . ?
C14 C13 P1 121.0(3) . . ?
C18 C13 P1 118.3(3) . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.9(4) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C13 118.2(4) . . ?
C17 C18 Si1 127.5(3) . . ?
C13 C18 Si1 113.9(3) . . ?
C24 C19 C20 117.6(4) . . ?
C24 C19 Si1 119.4(3) . . ?
C20 C19 Si1 121.9(3) . . ?
C21 C20 C19 121.9(4) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 120.8(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 117.1(4) . . ?
C21 C22 C25 121.2(4) . . ?
C23 C22 C25 121.6(4) . . ?
C24 C23 C22 121.9(4) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C19 C24 C23 120.7(4) . . ?
C19 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C29 116.9(4) . . ?
C26 C25 C22 121.5(4) . . ?
C29 C25 C22 121.7(4) . . ?
C27 C26 C25 119.6(5) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
N1 C27 C26 124.3(5) . . ?
N1 C27 H27 117.9 . . ?
C26 C27 H27 117.9 . . ?
N1 C28 C29 124.2(5) . . ?
N1 C28 H28 117.9 . . ?
C29 C28 H28 117.9 . . ?
C28 C29 C25 118.9(5) . . ?
C28 C29 H29 120.6 . . ?
C25 C29 H29 120.6 . . ?

_refine_diff_density_max         0.793
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.179

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_14
_database_code_depnum_ccdc_archive 'CCDC 2155655'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen
Germany
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            14
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H40 Hg2 I6 N2 P2 Si2 Zn, 4(C H Cl3)'
_chemical_formula_sum            'C62 H44 Cl12 Hg2 I6 N2 P2 Si2 Zn'
_chemical_formula_weight         2588.46

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'
I I -0.4742 1.8119 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.813(4)
_cell_length_b                   15.236(4)
_cell_length_c                   28.871(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.057(4)
_cell_angle_gamma                90
_cell_volume                     7868(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5316
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      21.11

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_F_000             4800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    7.067
_shelx_estimated_absorpt_T_min   0.261
_shelx_estimated_absorpt_T_max   0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5248
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106610
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.1280
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.756
_diffrn_reflns_theta_max         26.589
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8144
_reflns_number_gt                6554
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+46.5522P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8144
_refine_ls_number_parameters     366
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version =  20221)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.475 0.250 0.225 835 266 '4x CHCl3'
2 0.463 -0.250 0.713 835 266 '4x CHCl3'
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 0 2 1.484
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL h21_57_a.res in C2/c
CELL   18.8130   15.2360   28.8710     90.00    108.06     90.00
SPGR C2/c
# Solvent Accessible Volume =      1669
# Electrons Found in S.A.V. =       531
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.390 0.278 0.055 !      16.08 eA-3
C102 0.221 0.358 0.967 !      12.37 eA-3
C103 0.364 0.179 0.126 !       8.75 eA-3
C104 0.385 0.146 0.168 !       8.69 eA-3
C105 0.500 0.094 0.247 !       8.29 eA-3
C106 0.271 0.201 0.023 !       4.61 eA-3
C107 0.579 0.151 0.224 !       4.60 eA-3
C108 0.364 0.190 0.249 !       4.34 eA-3
C109 0.558 0.173 0.273 !       3.39 eA-3
C110 0.669 0.223 0.425 !       3.18 eA-3
Q111 0.533 0.356 0.343 !       2.05 eA-3
C112 0.500 0.156 0.249 !       1.82 eA-3
Q113 0.032 0.218 0.077 !       1.44 eA-3
Q114 0.972 0.206 0.406 !       1.30 eA-3
C115 0.105 0.254 0.917 !       1.28 eA-3
Q116 0.271 0.356 0.313 !       1.24 eA-3
Q117 0.218 0.250 0.414 !       1.22 eA-3
C118 0.113 0.284 0.890 !       1.14 eA-3
C119 0.164 0.393 0.881 !       1.11 eA-3
C120 0.815 0.189 0.537 !       1.08 eA-3
Q121 0.395 0.098 0.145 !       1.08 eA-3
C122 0.887 0.312 0.601 !       1.06 eA-3
Q123 0.346 0.263 0.234 !       1.06 eA-3
Q124 0.987 0.495 0.892 !       1.06 eA-3
C125 0.376 0.219 0.161 !       1.05 eA-3
Q126 0.408 0.083 0.173 !       1.03 eA-3
Q127 0.392 0.483-0.000 !       1.03 eA-3
C128 0.641 0.300 0.419 !       1.03 eA-3
Q129 0.390 0.362 0.112 !       1.03 eA-3
C130 0.823 0.359 0.622 !       1.01 eA-3
Q131 0.110 0.281 0.954 !       1.01 eA-3
Q132 0.450 0.089 0.674 !       1.00 eA-3
C133 0.487 0.154 0.314 !       1.00 eA-3
Q134 0.656 0.402 0.452 !       0.99 eA-3
Q135 0.755 0.314 0.469 !       0.97 eA-3
Q136 0.768 0.268 0.641 !       0.97 eA-3
Q137 0.500 0.422 0.250 !       0.97 eA-3
Q138 0.130 0.216 0.828 !       0.96 eA-3
Q139 0.223 0.497 0.267 !       0.95 eA-3
Q140 0.310 0.405 0.297 !       0.95 eA-3
Q141 0.754 0.189 0.945 !       0.95 eA-3
Q142 0.281 0.201 0.088 !       0.93 eA-3
Q143 0.056 0.249 0.875 !       0.93 eA-3
C144 0.912 0.390 0.718 !       0.93 eA-3
Q145 0.158 0.455 0.461 !       0.91 eA-3
C146 0.342 0.219 0.034 !       0.90 eA-3
Q147 0.930 0.091 0.102 !       0.90 eA-3
Q148 0.754 0.028 0.415 !       0.90 eA-3
Q149 0.907 0.451 0.623 !       0.89 eA-3
Q150 0.891 0.340 0.921 !       0.89 eA-3
Q151 0.661 0.037 0.574 !       0.89 eA-3
Q152 0.302 0.237 0.108 !       0.88 eA-3
C153 0.460 0.110 0.211 !       0.88 eA-3
Q154 0.830 0.248 0.767 !       0.88 eA-3
Q155 0.670 0.481 0.891 !       0.87 eA-3
Q156 0.766 0.344 0.044 !       0.87 eA-3
Q157 0.061 0.216 0.728 !       0.87 eA-3
Q158 0.705 0.027 0.273 !       0.87 eA-3
Q159 0.454 0.080 0.160 !       0.86 eA-3
Q160 0.321 0.345 0.088 !       0.86 eA-3
Q161 0.529 0.254 0.860 !       0.86 eA-3
Q162 0.901 0.063 0.181 !       0.86 eA-3
Q163 0.158 0.499 0.141 !       0.85 eA-3
Q164 0.298 0.046-0.002 !       0.85 eA-3
Q165 0.179 0.452 0.049 !       0.85 eA-3
Q166 0.109 0.299 0.484 !       0.85 eA-3
C167 0.845 0.319 0.712 !       0.85 eA-3
Q168 0.078 0.292 0.816 !       0.84 eA-3
Q169 0.802 0.031 0.600 !       0.84 eA-3
Q170 0.012 0.455 0.680 !       0.84 eA-3
Q171 0.732 0.406 0.211 !       0.84 eA-3
C172 0.189 0.214 0.008 !       0.83 eA-3
Q173 0.761 0.297 0.077 !       0.83 eA-3
Q174 0.909 0.232 0.688 !       0.83 eA-3
Q175 0.469 0.122 0.033 !       0.83 eA-3
Q176 0.583 0.390 0.517 !       0.82 eA-3
Q177 0.789 0.370 0.234 !       0.82 eA-3
Q178 0.059 0.158 0.727 !       0.82 eA-3
Q179 0.299 0.148 0.650 !       0.81 eA-3
Q180 0.449 0.094 0.323 !       0.81 eA-3
Q181 0.516 0.185 0.033 !       0.81 eA-3
Q182 0.972 0.031 0.802 !       0.81 eA-3
Q183 0.594 0.016 0.789 !       0.80 eA-3
Q184 0.599 0.452 0.211 !       0.80 eA-3
C185 1.000 0.500 0.252 !       0.79 eA-3
Q186 0.992 0.092 0.732 !       0.79 eA-3
Q187 0.802 0.205 0.572 !       0.79 eA-3
Q188 0.641 0.345 0.429 !       0.79 eA-3
Q189 0.554 0.232 0.334 !       0.79 eA-3
Q190 0.754 0.078 0.495 !       0.79 eA-3
Q191 0.300 0.392 0.014 !       0.78 eA-3
Q192 1.000 0.268 0.202 !       0.78 eA-3
Q193 0.629 0.380 0.418 !       0.78 eA-3
Q194 0.974 0.406 0.142 !       0.78 eA-3
Q195 0.456 0.451 0.679 !       0.78 eA-3
Q196 0.328 0.280 0.577 !       0.78 eA-3
Q197 0.771 0.094 0.705 !       0.78 eA-3
Q198 0.160 0.425 0.843 !       0.77 eA-3
Q199 0.262 0.207 0.109 !       0.77 eA-3
;

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
Hg1 Hg 0.39860(2) 0.48287(2) 0.63258(2) 0.02201(7) Uani 1 1 d . . . . .
I1 I 0.38192(2) 0.36718(3) 0.71672(2) 0.02461(10) Uani 1 1 d . . . . .
I2 I 0.49658(3) 0.60648(3) 0.67715(2) 0.04049(14) Uani 1 1 d . . . . .
I3 I 0.25118(2) 0.52995(3) 0.59513(2) 0.02934(11) Uani 1 1 d . . . . .
Zn1 Zn 0.500000 -0.27328(6) 0.250000 0.0184(2) Uani 1 2 d S T P . .
Cl1 Cl 0.28457(13) 0.59815(18) 0.72462(8) 0.0640(7) Uani 1 1 d . . . . .
Cl2 Cl 0.23175(18) 0.5240(2) 0.79997(14) 0.1012(11) Uani 1 1 d . . . . .
Cl3 Cl 0.2754(2) 0.7015(2) 0.80548(10) 0.1037(11) Uani 1 1 d . . . . .
P1 P 0.42824(8) 0.36875(10) 0.57958(5) 0.0151(3) Uani 1 1 d . . . . .
Si1 Si 0.46233(9) 0.23631(10) 0.51071(6) 0.0168(3) Uani 1 1 d . . . . .
N1 N 0.4920(3) -0.1812(3) 0.29968(17) 0.0189(11) Uani 1 1 d . . . . .
C1 C 0.3681(3) 0.2721(4) 0.5661(2) 0.0168(12) Uani 1 1 d . . . . .
C2 C 0.3085(3) 0.2620(4) 0.5854(2) 0.0211(13) Uani 1 1 d . . . . .
H2 H 0.299484 0.304540 0.606969 0.025 Uiso 1 1 calc R U . . .
C3 C 0.2635(3) 0.1888(4) 0.5724(2) 0.0268(15) Uani 1 1 d . . . . .
H3 H 0.223845 0.180151 0.585797 0.032 Uiso 1 1 calc R U . . .
C4 C 0.2755(4) 0.1275(4) 0.5397(2) 0.0284(15) Uani 1 1 d . . . . .
H4 H 0.244151 0.077385 0.531089 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3331(3) 0.1393(4) 0.5197(2) 0.0216(13) Uani 1 1 d . . . . .
H5 H 0.339637 0.098395 0.496462 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3814(3) 0.2107(4) 0.5334(2) 0.0189(13) Uani 1 1 d . . . . .
C7 C 0.5227(3) 0.3214(4) 0.5988(2) 0.0162(12) Uani 1 1 d . . . . .
C8 C 0.5745(3) 0.3501(4) 0.6414(2) 0.0177(12) Uani 1 1 d . . . . .
H8 H 0.560621 0.391028 0.661870 0.021 Uiso 1 1 calc R U . . .
C9 C 0.6475(3) 0.3183(4) 0.6538(2) 0.0191(13) Uani 1 1 d . . . . .
H9 H 0.683666 0.337784 0.682872 0.023 Uiso 1 1 calc R U . . .
C10 C 0.6672(3) 0.2592(4) 0.6243(2) 0.0219(13) Uani 1 1 d . . . . .
H10 H 0.716986 0.237716 0.633108 0.026 Uiso 1 1 calc R U . . .
C11 C 0.6151(3) 0.2302(4) 0.5817(2) 0.0199(13) Uani 1 1 d . . . . .
H11 H 0.630066 0.189776 0.561461 0.024 Uiso 1 1 calc R U . . .
C12 C 0.5410(3) 0.2594(4) 0.5680(2) 0.0160(12) Uani 1 1 d . . . . .
C13 C 0.4205(3) 0.4088(4) 0.5188(2) 0.0154(12) Uani 1 1 d . . . . .
C14 C 0.3984(3) 0.4943(4) 0.5051(2) 0.0154(12) Uani 1 1 d . . . . .
H14 H 0.387992 0.533629 0.527728 0.019 Uiso 1 1 calc R U . . .
C15 C 0.3917(3) 0.5223(4) 0.4575(2) 0.0205(13) Uani 1 1 d . . . . .
H15 H 0.376086 0.580540 0.447681 0.025 Uiso 1 1 calc R U . . .
C16 C 0.4079(3) 0.4648(4) 0.4250(2) 0.0192(13) Uani 1 1 d . . . . .
H16 H 0.403361 0.483838 0.392921 0.023 Uiso 1 1 calc R U . . .
C17 C 0.4306(3) 0.3794(4) 0.4390(2) 0.0214(13) Uani 1 1 d . . . . .
H17 H 0.442385 0.340885 0.416590 0.026 Uiso 1 1 calc R U . . .
C18 C 0.4364(3) 0.3499(4) 0.4856(2) 0.0147(12) Uani 1 1 d . . . . .
C19 C 0.4735(4) 0.1545(4) 0.4664(2) 0.0241(14) Uani 1 1 d . . . . .
C20 C 0.5331(4) 0.0961(5) 0.4750(2) 0.0380(18) Uani 1 1 d . . . . .
H20 H 0.572115 0.098758 0.505216 0.046 Uiso 1 1 calc R U . . .
C21 C 0.5371(4) 0.0349(4) 0.4411(2) 0.0363(18) Uani 1 1 d . . . . .
H21 H 0.579119 -0.003145 0.448218 0.044 Uiso 1 1 calc R U . . .
C22 C 0.4811(4) 0.0271(4) 0.3966(2) 0.0222(13) Uani 1 1 d . . . . .
C23 C 0.4209(4) 0.0844(4) 0.3868(2) 0.0300(16) Uani 1 1 d . . . . .
H23 H 0.381778 0.080640 0.356741 0.036 Uiso 1 1 calc R U . . .
C24 C 0.4180(4) 0.1473(4) 0.4210(2) 0.0292(15) Uani 1 1 d . . . . .
H24 H 0.376978 0.186926 0.413335 0.035 Uiso 1 1 calc R U . . .
C25 C 0.4851(4) -0.0430(4) 0.3616(2) 0.0207(13) Uani 1 1 d . . . . .
C26 C 0.5535(4) -0.0728(4) 0.3582(2) 0.0217(13) Uani 1 1 d . . . . .
H26 H 0.598880 -0.046055 0.376970 0.026 Uiso 1 1 calc R U . . .
C27 C 0.5546(3) -0.1415(4) 0.3272(2) 0.0194(13) Uani 1 1 d . . . . .
H27 H 0.601410 -0.161535 0.325327 0.023 Uiso 1 1 calc R U . . .
C28 C 0.4264(4) -0.1519(4) 0.3023(2) 0.0233(14) Uani 1 1 d . . . . .
H28 H 0.381785 -0.178961 0.282627 0.028 Uiso 1 1 calc R U . . .
C29 C 0.4211(3) -0.0838(4) 0.3327(2) 0.0215(13) Uani 1 1 d . . . . .
H29 H 0.373401 -0.064987 0.333649 0.026 Uiso 1 1 calc R U . . .
C30 C 0.2936(5) 0.5979(6) 0.7870(3) 0.060(3) Uani 1 1 d . . . . .
H30 H 0.345933 0.580792 0.805858 0.072 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Hg1 P1 2.4908(15) . ?
Hg1 I2 2.6702(7) . ?
Hg1 I3 2.7417(7) . ?
Hg1 I1 3.0951(7) . ?
I1 Zn1 2.5656(8) 5_656 ?
Zn1 N1 2.045(5) 2_655 ?
Zn1 N1 2.045(5) . ?
Cl1 C30 1.756(9) . ?
Cl2 C30 1.742(11) . ?
Cl3 C30 1.735(10) . ?
P1 C13 1.821(6) . ?
P1 C1 1.824(6) . ?
P1 C7 1.837(6) . ?
Si1 C19 1.845(6) . ?
Si1 C6 1.876(6) . ?
Si1 C12 1.879(6) . ?
Si1 C18 1.881(6) . ?
N1 C28 1.336(8) . ?
N1 C27 1.343(8) . ?
C1 C6 1.406(8) . ?
C1 C2 1.406(8) . ?
C2 C3 1.379(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(8) . ?
C5 H5 0.9500 . ?
C7 C8 1.381(8) . ?
C7 C12 1.412(8) . ?
C8 C9 1.394(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.367(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.399(8) . ?
C11 H11 0.9500 . ?
C13 C14 1.387(8) . ?
C13 C18 1.410(8) . ?
C14 C15 1.407(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(8) . ?
C17 H17 0.9500 . ?
C19 C20 1.392(9) . ?
C19 C24 1.405(9) . ?
C20 C21 1.370(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(9) . ?
C22 C25 1.486(8) . ?
C23 C24 1.389(9) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C29 1.383(8) . ?
C25 C26 1.397(8) . ?
C26 C27 1.381(8) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.382(8) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30 1.0000 . ?

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 Hg1 I2 122.40(4) . . ?
P1 Hg1 I3 109.40(4) . . ?
I2 Hg1 I3 117.93(2) . . ?
P1 Hg1 I1 100.44(4) . . ?
I2 Hg1 I1 104.25(2) . . ?
I3 Hg1 I1 97.018(17) . . ?
Zn1 I1 Hg1 108.95(2) 5_656 . ?
N1 Zn1 N1 93.4(3) 2_655 . ?
N1 Zn1 I1 111.31(14) 2_655 6 ?
N1 Zn1 I1 113.67(14) . 6 ?
N1 Zn1 I1 113.67(14) 2_655 5_656 ?
N1 Zn1 I1 111.31(14) . 5_656 ?
I1 Zn1 I1 112.21(4) 6 5_656 ?
C13 P1 C1 101.9(3) . . ?
C13 P1 C7 101.8(3) . . ?
C1 P1 C7 103.0(3) . . ?
C13 P1 Hg1 113.07(19) . . ?
C1 P1 Hg1 116.88(19) . . ?
C7 P1 Hg1 117.90(19) . . ?
C19 Si1 C6 112.4(3) . . ?
C19 Si1 C12 120.6(3) . . ?
C6 Si1 C12 103.6(3) . . ?
C19 Si1 C18 115.3(3) . . ?
C6 Si1 C18 100.6(2) . . ?
C12 Si1 C18 101.9(3) . . ?
C28 N1 C27 118.1(5) . . ?
C28 N1 Zn1 122.7(4) . . ?
C27 N1 Zn1 118.8(4) . . ?
C6 C1 C2 121.5(5) . . ?
C6 C1 P1 116.9(4) . . ?
C2 C1 P1 121.5(5) . . ?
C3 C2 C1 118.6(6) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 120.7(6) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 118.3(5) . . ?
C5 C6 Si1 126.2(5) . . ?
C1 C6 Si1 115.4(4) . . ?
C8 C7 C12 122.0(5) . . ?
C8 C7 P1 119.6(4) . . ?
C12 C7 P1 118.3(4) . . ?
C7 C8 C9 119.1(5) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.6(6) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 121.2(6) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C7 116.8(5) . . ?
C11 C12 Si1 129.3(4) . . ?
C7 C12 Si1 113.6(4) . . ?
C14 C13 C18 120.9(5) . . ?
C14 C13 P1 121.1(4) . . ?
C18 C13 P1 118.0(4) . . ?
C13 C14 C15 119.4(5) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 119.9(5) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.5(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 120.6(6) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 118.7(5) . . ?
C17 C18 Si1 127.1(4) . . ?
C13 C18 Si1 114.2(4) . . ?
C20 C19 C24 116.3(6) . . ?
C20 C19 Si1 124.5(5) . . ?
C24 C19 Si1 119.2(5) . . ?
C21 C20 C19 121.7(6) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C22 121.7(6) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C23 C22 C21 118.0(6) . . ?
C23 C22 C25 121.6(6) . . ?
C21 C22 C25 120.4(6) . . ?
C22 C23 C24 120.0(6) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C19 122.3(6) . . ?
C23 C24 H24 118.8 . . ?
C19 C24 H24 118.8 . . ?
C29 C25 C26 117.4(5) . . ?
C29 C25 C22 121.0(6) . . ?
C26 C25 C22 121.5(6) . . ?
C27 C26 C25 119.4(6) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N1 C27 C26 122.6(6) . . ?
N1 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
N1 C28 C29 122.5(6) . . ?
N1 C28 H28 118.7 . . ?
C29 C28 H28 118.7 . . ?
C28 C29 C25 120.0(6) . . ?
C28 C29 H29 120.0 . . ?
C25 C29 H29 120.0 . . ?
Cl3 C30 Cl2 108.2(5) . . ?
Cl3 C30 Cl1 110.3(5) . . ?
Cl2 C30 Cl1 111.3(5) . . ?
Cl3 C30 H30 109.0 . . ?
Cl2 C30 H30 109.0 . . ?
Cl1 C30 H30 109.0 . . ?

_refine_diff_density_max         1.597
_refine_diff_density_min         -1.851
_refine_diff_density_rms         0.167



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10b
_database_code_depnum_ccdc_archive 'CCDC 2155658'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen
Germany
;
_audit_update_record             
;
2022-03-01 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT971_10b                 
;
PROBLEM: Check Calcd Resid. Dens.  0.55A   From Au1             5.71 eA-3  
RESPONSE: The high resolution data inherently leads to a
large number of residual electron density peaks, as the
independant atom model reaches the limit of its scope of
application. Naturally the largest deviations arise around
the heavy atoms like gold in this case and the disordered 
molecules. Tentative truncation to standard resolution 
resolves all major residual electron density and leaves the
highest electron density peaks and holes below 1.7 electrons
around the disordered chloroform molecule (Cl7).
;
_vrf_PLAT972_10b                 
;
PROBLEM: Check Calcd Resid. Dens.  1.33A   From C13            -4.39 eA-3  
RESPONSE: The high resolution data inherently leads to a
large number of residual electron density peaks, as the
independant atom model reaches the limit of its scope of
application. Naturally the largest deviations arise around
the heavy atoms like gold in this case and the disordered 
molecules. Tentative truncation to standard resolution 
resolves all major residual electron density and leaves the
highest electron density peaks and holes below 1.7 electrons
around the disordered chloroform molecule (Cl7).
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            10b
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6987(10)
_cell_length_b                   16.5151(16)
_cell_length_c                   20.3979(19)
_cell_angle_alpha                105.147(4)
_cell_angle_beta                 101.118(4)
_cell_angle_gamma                105.579(4)
_cell_volume                     3214.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9751
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      53.84

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_F_000             1780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    5.593
_shelx_estimated_absorpt_T_min   0.450
_shelx_estimated_absorpt_T_max   0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6479
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            287048
_diffrn_reflns_av_unetI/netI     0.0797
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.426
_diffrn_reflns_theta_max         55.158
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             79931
_reflns_number_gt                50793
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0551P)²+2.5966P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         79931
_refine_ls_number_parameters     774
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1580
_refine_ls_wR_factor_gt          0.1356
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 ?

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 ?

_refine_diff_density_max         4.744
_refine_diff_density_min         -3.152
_refine_diff_density_rms         0.250

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_9
_database_code_depnum_ccdc_archive 'CCDC 2155656'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen
Germany
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT934_9                   
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          3 Check 
RESPONSE: All of the reflections in question are weak
reflections (< 0.04 Fc/Fc(max)) at relatively low resolution
(> 4.2 A). They have all been measured with a redundancy of at least 6 and do not display any conspicuously scattered values.
Thus, we see no justified reason to exclude them from
refinement.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            9
_chemical_melting_point          ?
_chemical_formula_moiety         
'C118 H80 F6 N4 O6 P4 S2 Si4 Zn, 3(C6 H5 Cl), 0.75(C5 H12)'
_chemical_formula_sum            'C139.75 H104 Cl3 F6 N4 O6 P4 S2 Si4 Zn'
_chemical_formula_weight         2521.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0014 0.0010 '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 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0059 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0102 0.0062 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0537 0.0440 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0677 0.0591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.0838 0.0777 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1018 0.1002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3288 0.9511 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.981(18)
_cell_length_b                   18.767(16)
_cell_length_c                   19.161(16)
_cell_angle_alpha                100.034(3)
_cell_angle_beta                 99.951(4)
_cell_angle_gamma                103.892(10)
_cell_volume                     6023(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    598
_cell_measurement_theta_min      0.878
_cell_measurement_theta_max      21.000

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_F_000             2603
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.251
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7117
_exptl_absorpt_correction_T_max  0.8624
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56356
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  
;
kappa goniometer at EH1 P24, DESY
;
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            101570
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         0.878
_diffrn_reflns_theta_max         21.000
_diffrn_reflns_theta_full        19.763
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.968
_reflns_number_total             24165
_reflns_number_gt                20272
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_refine_special_details          
;The solvent filled around the 1a inversion center void 	most 	likely contains molecules of n-pentane. No 	satisfactory and stable disorder model could be
	established so we decided to report the model with the
	empty void treated with the bypass algorithm as 
	implemented in SQUEEZE/Platon. It computes a void of 
	291 A^3 and an electron count of 72. The latter is 	insufficient for two full molecules of n-pentane so
	we've assumed 1.5 molecules of n-pentane.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1121P)²+10.2501P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         24165
_refine_ls_number_parameters     1415
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.2021
_refine_ls_wR_factor_gt          0.1918
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000


# SQUEEZE RESULTS (Version = 270519)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.000 0.000 0.000 291 72 '1.5x n-pentane'
2 0.150 0.608 0.354 9 0 ' '
3 0.276 0.308 0.555 12 0 ' '
4 0.723 0.692 0.445 13 0 ' '
5 0.849 0.392 0.646 9 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
TITL lg41 prop_aug20 p24
CELL   17.9810   18.7670   19.1610    100.03     99.95    103.89
SPGR P-1
# Solvent Accessible Volume =       333
# Electrons Found in S.A.V. =        73
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.093 0.226 0.108 !       5.74 eA-3
Q102 0.869 0.968 0.020 !       2.79 eA-3
C103 0.106 0.069 0.049 !       2.75 eA-3
C104 0.037 0.183 0.041 !       2.72 eA-3
C105 0.085 0.140 0.027 !       2.38 eA-3
Q106 0.403 0.410 0.380 !       2.25 eA-3
Q107 0.941 0.869 0.010 !       1.97 eA-3
Q108 0.062 0.861 0.470 !       1.53 eA-3
Q109 0.919 0.983 0.064 !       1.36 eA-3
Q110 0.805 0.794 0.189 !       1.34 eA-3
Q111 0.052 0.935 0.453 !       1.21 eA-3
Q112 0.850 0.735 0.340 !       1.15 eA-3
Q113 0.876 0.862 0.190 !       1.15 eA-3
Q114 0.019 0.782 0.423 !       1.14 eA-3
C115 0.064 0.979 0.015 !       1.06 eA-3
Q116 0.951 0.765 0.393 !       1.02 eA-3
C117 0.054 0.028 0.031 !       0.98 eA-3
Q118 0.984 0.931 0.418 !       0.97 eA-3
Q119 0.439 0.454 0.443 !       0.91 eA-3
Q120 0.373 0.268 0.339 !       0.89 eA-3
Q121 0.876 0.864 0.136 !       0.85 eA-3
Q122 0.913 0.914 0.039 !       0.82 eA-3
C123 1.000 1.000 0.000 !       0.81 eA-3
Q124 0.889 0.795 0.397 !       0.78 eA-3
Q125 1.002 0.894 0.470 !       0.78 eA-3
Q126 0.720 1.001 0.180 !       0.76 eA-3
Q127 0.963 0.934 0.084 !       0.73 eA-3
Q128 0.926 0.873 0.432 !       0.70 eA-3
Q129 0.141 0.655 0.372 !       0.67 eA-3
Q130 0.931 0.877 0.388 !       0.63 eA-3
Q131 0.733 0.342 0.450 !       0.61 eA-3
Q132 0.811 0.722 0.398 !       0.60 eA-3
Q133 0.554 0.184 0.019 !       0.58 eA-3
Q134 0.576 0.615 0.129 !       0.58 eA-3
Q135 0.468 0.907 0.292 !       0.55 eA-3
C136 0.977 0.128 0.012 !       0.53 eA-3
Q137 0.894 0.893 0.056 !       0.52 eA-3
Q138 0.830 0.377 0.419 !       0.52 eA-3
;

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
Zn1 Zn 0.49075(2) 0.51216(2) 0.74252(2) 0.02052(10) Uani 1 1 d . . . . .
Cl1 Cl 0.97807(7) 0.97007(6) 0.72412(9) 0.0679(4) Uani 1 1 d . . . . .
S1 S 0.39640(5) 0.37105(5) 0.82443(5) 0.0331(2) Uani 1 1 d . . . . .
S2 S 0.61687(5) 0.63099(5) 0.66059(4) 0.02674(18) Uani 1 1 d . . . . .
P1 P 1.23966(5) 0.68309(5) 1.20552(5) 0.02772(19) Uani 1 1 d . . . . .
P2 P 0.31858(8) 1.10622(5) 1.19564(6) 0.0442(3) Uani 1 1 d . . . . .
P3 P -0.23578(5) 0.33312(5) 0.22804(4) 0.02352(17) Uani 1 1 d . . . . .
P4 P 0.71142(6) -0.09746(5) 0.37082(5) 0.0319(2) Uani 1 1 d . . . . .
Si1 Si 0.37309(6) 0.99506(5) 1.08853(5) 0.02565(19) Uani 1 1 d . . . . .
Si2 Si 1.06100(5) 0.63622(5) 1.13319(4) 0.02059(18) Uani 1 1 d . . . . .
Si3 Si -0.07579(5) 0.38336(5) 0.34204(4) 0.02085(18) Uani 1 1 d . . . . .
Si4 Si 0.63661(5) 0.02504(5) 0.43551(5) 0.02216(18) Uani 1 1 d . . . . .
F1 F 0.43086(17) 0.44298(16) 0.96007(12) 0.0557(7) Uani 1 1 d . . . . .
F2 F 0.31973(17) 0.44536(17) 0.90004(15) 0.0589(7) Uani 1 1 d . . . . .
F3 F 0.33225(18) 0.34424(16) 0.93263(15) 0.0612(7) Uani 1 1 d . . . . .
F4 F 0.62618(15) 0.69673(15) 0.55126(14) 0.0511(6) Uani 1 1 d . . . . .
F5 F 0.51825(15) 0.68878(13) 0.58789(13) 0.0468(6) Uani 1 1 d . . . . .
F6 F 0.53646(14) 0.59129(13) 0.52525(11) 0.0422(5) Uani 1 1 d . . . . .
O1 O 0.43007(14) 0.44181(13) 0.80671(12) 0.0286(5) Uani 1 1 d . . . . .
O2 O 0.32438(19) 0.32734(19) 0.77560(16) 0.0563(8) Uani 1 1 d . . . . .
O3 O 0.45247(19) 0.33110(16) 0.84477(18) 0.0493(7) Uani 1 1 d . . . . .
O4 O 0.54937(13) 0.58193(12) 0.67659(11) 0.0244(5) Uani 1 1 d . . . . .
O5 O 0.67382(14) 0.59427(14) 0.64024(13) 0.0308(5) Uani 1 1 d . . . . .
O6 O 0.64749(16) 0.70244(15) 0.71138(14) 0.0384(6) Uani 1 1 d . . . . .
N1 N 0.59877(15) 0.52913(15) 0.81952(13) 0.0226(5) Uani 1 1 d . . . . .
N2 N 0.47621(15) 0.60911(15) 0.81195(14) 0.0234(5) Uani 1 1 d . . . . .
N3 N 0.38447(15) 0.49645(14) 0.66578(13) 0.0206(5) Uani 1 1 d . . . . .
N4 N 0.50964(15) 0.41693(14) 0.67646(13) 0.0212(5) Uani 1 1 d . . . . .
C1 C 1.21094(19) 0.67911(18) 1.10718(17) 0.0251(6) Uani 1 1 d . . . . .
C2 C 1.2685(2) 0.69448(18) 1.0669(2) 0.0306(7) Uani 1 1 d . . . . .
H2 H 1.322599 0.708377 1.090219 0.037 Uiso 1 1 calc R U . . .
C3 C 1.2460(2) 0.6893(2) 0.9927(2) 0.0353(8) Uani 1 1 d . . . . .
H3 H 1.284949 0.699145 0.965182 0.042 Uiso 1 1 calc R U . . .
C4 C 1.1677(2) 0.67003(19) 0.95887(18) 0.0328(8) Uani 1 1 d . . . . .
H4 H 1.152825 0.666107 0.907997 0.039 Uiso 1 1 calc R U . . .
C5 C 1.1099(2) 0.65620(17) 0.99886(17) 0.0261(6) Uani 1 1 d . . . . .
H5 H 1.056010 0.644614 0.975424 0.031 Uiso 1 1 calc R U . . .
C6 C 1.13100(19) 0.65934(17) 1.07296(16) 0.0229(6) Uani 1 1 d . . . . .
C7 C 1.17817(19) 0.58790(19) 1.20440(16) 0.0264(7) Uani 1 1 d . . . . .
C8 C 1.2153(2) 0.5391(2) 1.23392(18) 0.0319(7) Uani 1 1 d . . . . .
H8 H 1.270061 0.555870 1.255090 0.038 Uiso 1 1 calc R U . . .
C9 C 1.1729(2) 0.4664(2) 1.23267(19) 0.0348(8) Uani 1 1 d . . . . .
H9 H 1.198769 0.433524 1.252618 0.042 Uiso 1 1 calc R U . . .
C10 C 1.0928(2) 0.4419(2) 1.20225(18) 0.0317(7) Uani 1 1 d . . . . .
H10 H 1.063676 0.392146 1.201452 0.038 Uiso 1 1 calc R U . . .
C11 C 1.0550(2) 0.49012(19) 1.17293(17) 0.0269(7) Uani 1 1 d . . . . .
H11 H 1.000036 0.473134 1.152804 0.032 Uiso 1 1 calc R U . . .
C12 C 1.09673(19) 0.56306(19) 1.17261(16) 0.0244(6) Uani 1 1 d . . . . .
C13 C 1.17745(19) 0.74160(19) 1.23803(17) 0.0262(7) Uani 1 1 d . . . . .
C14 C 1.2136(2) 0.8075(2) 1.29130(18) 0.0325(7) Uani 1 1 d . . . . .
H14 H 1.268871 0.821397 1.310015 0.039 Uiso 1 1 calc R U . . .
C15 C 1.1691(2) 0.8529(2) 1.3171(2) 0.0375(8) Uani 1 1 d . . . . .
H15 H 1.194216 0.898221 1.352921 0.045 Uiso 1 1 calc R U . . .
C16 C 1.0888(2) 0.8328(2) 1.29126(19) 0.0328(7) Uani 1 1 d . . . . .
H16 H 1.058718 0.863729 1.309824 0.039 Uiso 1 1 calc R U . . .
C17 C 1.0517(2) 0.76715(19) 1.23801(17) 0.0268(7) Uani 1 1 d . . . . .
H17 H 0.996277 0.753290 1.220818 0.032 Uiso 1 1 calc R U . . .
C18 C 1.09544(19) 0.72119(18) 1.20940(16) 0.0243(6) Uani 1 1 d . . . . .
C19 C 0.95805(18) 0.61152(17) 1.07975(16) 0.0216(6) Uani 1 1 d . . . . .
C20 C 0.9194(2) 0.66678(19) 1.07203(18) 0.0296(7) Uani 1 1 d . . . . .
H20 H 0.943162 0.716778 1.099927 0.036 Uiso 1 1 calc R U . . .
C21 C 0.8472(2) 0.65025(19) 1.02462(18) 0.0318(7) Uani 1 1 d . . . . .
H21 H 0.821946 0.688866 1.020482 0.038 Uiso 1 1 calc R U . . .
C22 C 0.81090(18) 0.57739(18) 0.98275(16) 0.0220(6) Uani 1 1 d . . . . .
C23 C 0.84809(18) 0.52136(17) 0.99152(17) 0.0235(6) Uani 1 1 d . . . . .
H23 H 0.823602 0.471060 0.964687 0.028 Uiso 1 1 calc R U . . .
C24 C 0.92058(19) 0.53857(18) 1.03914(17) 0.0245(6) Uani 1 1 d . . . . .
H24 H 0.945251 0.499732 1.044199 0.029 Uiso 1 1 calc R U . . .
C25 C 0.73660(18) 0.56015(17) 0.92800(16) 0.0224(6) Uani 1 1 d . . . . .
C26 C 0.68161(18) 0.48990(18) 0.90840(17) 0.0244(6) Uani 1 1 d . . . . .
H26 H 0.690060 0.451104 0.932028 0.029 Uiso 1 1 calc R U . . .
C27 C 0.61445(19) 0.47629(18) 0.85444(17) 0.0245(6) Uani 1 1 d . . . . .
H27 H 0.577972 0.427642 0.841570 0.029 Uiso 1 1 calc R U . . .
C28 C 0.65159(19) 0.59717(18) 0.83871(17) 0.0247(6) Uani 1 1 d . . . . .
H28 H 0.641299 0.635279 0.814876 0.030 Uiso 1 1 calc R U . . .
C29 C 0.71964(19) 0.61441(18) 0.89096(17) 0.0262(6) Uani 1 1 d . . . . .
H29 H 0.755397 0.663325 0.902086 0.031 Uiso 1 1 calc R U . . .
C30 C 0.2577(2) 1.0077(2) 1.1632(2) 0.0360(8) Uani 1 1 d . . . . .
C31 C 0.1863(3) 0.9867(2) 1.1839(2) 0.0440(10) Uani 1 1 d . . . . .
H31 H 0.172209 1.021728 1.217604 0.053 Uiso 1 1 calc R U . . .
C32 C 0.1361(3) 0.9149(2) 1.1554(3) 0.0476(10) Uani 1 1 d . . . . .
H32 H 0.087021 0.901136 1.168823 0.057 Uiso 1 1 calc R U . . .
C33 C 0.1569(2) 0.8632(2) 1.1076(2) 0.0414(9) Uani 1 1 d . . . . .
H33 H 0.122377 0.813992 1.088380 0.050 Uiso 1 1 calc R U . . .
C34 C 0.2284(2) 0.88310(19) 1.0874(2) 0.0326(7) Uani 1 1 d . . . . .
H34 H 0.242735 0.846990 1.055006 0.039 Uiso 1 1 calc R U . . .
C35 C 0.2792(2) 0.95527(19) 1.11411(18) 0.0300(7) Uani 1 1 d . . . . .
C36 C 0.3296(2) 1.1268(2) 1.1059(2) 0.0379(8) Uani 1 1 d . . . . .
C37 C 0.3158(3) 1.1925(2) 1.0915(3) 0.0467(10) Uani 1 1 d . . . . .
H37 H 0.299083 1.224363 1.126046 0.056 Uiso 1 1 calc R U . . .
C38 C 0.3262(3) 1.2122(2) 1.0271(3) 0.0488(10) Uani 1 1 d . . . . .
H38 H 0.317145 1.257812 1.017686 0.059 Uiso 1 1 calc R U . . .
C39 C 0.3497(2) 1.1656(2) 0.9760(3) 0.0445(10) Uani 1 1 d . . . . .
H39 H 0.355827 1.178740 0.931222 0.053 Uiso 1 1 calc R U . . .
C40 C 0.3644(2) 1.0999(2) 0.9904(2) 0.0343(8) Uani 1 1 d . . . . .
H40 H 0.381550 1.068892 0.955574 0.041 Uiso 1 1 calc R U . . .
C41 C 0.3544(2) 1.07855(19) 1.05456(19) 0.0307(7) Uani 1 1 d . . . . .
C42 C 0.4168(3) 1.0928(2) 1.2229(2) 0.0400(9) Uani 1 1 d . . . . .
C43 C 0.4680(4) 1.1379(2) 1.2882(2) 0.0566(14) Uani 1 1 d . . . . .
H43 H 0.449274 1.170270 1.320447 0.068 Uiso 1 1 calc R U . . .
C44 C 0.5444(3) 1.1357(3) 1.3057(2) 0.0613(15) Uani 1 1 d . . . . .
H44 H 0.578413 1.167294 1.349409 0.074 Uiso 1 1 calc R U . . .
C45 C 0.5724(3) 1.0877(3) 1.2604(2) 0.0556(13) Uani 1 1 d . . . . .
H45 H 0.625513 1.086538 1.272788 0.067 Uiso 1 1 calc R U . . .
C46 C 0.5225(2) 1.0412(2) 1.1965(2) 0.0423(9) Uani 1 1 d . . . . .
H46 H 0.541415 1.007306 1.166132 0.051 Uiso 1 1 calc R U . . .
C47 C 0.4451(2) 1.04368(19) 1.17658(19) 0.0355(8) Uani 1 1 d . . . . .
C48 C 0.40270(19) 0.92112(18) 1.03059(17) 0.0249(6) Uani 1 1 d . . . . .
C49 C 0.4357(2) 0.87169(19) 1.06389(17) 0.0264(7) Uani 1 1 d . . . . .
H49 H 0.446701 0.879727 1.115407 0.032 Uiso 1 1 calc R U . . .
C50 C 0.45285(19) 0.81123(18) 1.02343(16) 0.0245(6) Uani 1 1 d . . . . .
H50 H 0.475096 0.778413 1.047325 0.029 Uiso 1 1 calc R U . . .
C51 C 0.43735(17) 0.79850(17) 0.94731(16) 0.0215(6) Uani 1 1 d . . . . .
C52 C 0.40421(19) 0.84710(19) 0.91381(17) 0.0263(7) Uani 1 1 d . . . . .
H52 H 0.393243 0.838927 0.862285 0.032 Uiso 1 1 calc R U . . .
C53 C 0.3869(2) 0.90723(19) 0.95425(17) 0.0274(7) Uani 1 1 d . . . . .
H53 H 0.364042 0.939531 0.930073 0.033 Uiso 1 1 calc R U . . .
C54 C 0.45389(17) 0.73393(18) 0.90252(16) 0.0224(6) Uani 1 1 d . . . . .
C55 C 0.4527(2) 0.66710(19) 0.92486(18) 0.0297(7) Uani 1 1 d . . . . .
H55 H 0.444188 0.662750 0.971700 0.036 Uiso 1 1 calc R U . . .
C56 C 0.4639(2) 0.60697(19) 0.87893(17) 0.0289(7) Uani 1 1 d . . . . .
H56 H 0.462878 0.561959 0.895500 0.035 Uiso 1 1 calc R U . . .
C57 C 0.48055(19) 0.67438(19) 0.79129(16) 0.0250(6) Uani 1 1 d . . . . .
H57 H 0.490835 0.677698 0.744793 0.030 Uiso 1 1 calc R U . . .
C58 C 0.47077(18) 0.73716(18) 0.83453(16) 0.0237(6) Uani 1 1 d . . . . .
H58 H 0.475551 0.782527 0.817910 0.028 Uiso 1 1 calc R U . . .
C59 C -0.16544(19) 0.27671(18) 0.21855(17) 0.0245(6) Uani 1 1 d . . . . .
C60 C -0.1856(2) 0.21360(19) 0.16211(18) 0.0295(7) Uani 1 1 d . . . . .
H60 H -0.235575 0.199312 0.129431 0.035 Uiso 1 1 calc R U . . .
C61 C -0.1331(2) 0.1711(2) 0.1531(2) 0.0366(8) Uani 1 1 d . . . . .
H61 H -0.147080 0.127942 0.114154 0.044 Uiso 1 1 calc R U . . .
C62 C -0.0607(2) 0.1917(2) 0.2007(2) 0.0362(8) Uani 1 1 d . . . . .
H62 H -0.024668 0.162830 0.193998 0.043 Uiso 1 1 calc R U . . .
C63 C -0.0400(2) 0.25415(19) 0.25820(18) 0.0288(7) Uani 1 1 d . . . . .
H63 H 0.009817 0.267254 0.291006 0.035 Uiso 1 1 calc R U . . .
C64 C -0.09180(18) 0.29792(18) 0.26821(16) 0.0233(6) Uani 1 1 d . . . . .
C65 C -0.16873(19) 0.42799(18) 0.23795(16) 0.0234(6) Uani 1 1 d . . . . .
C66 C -0.1930(2) 0.4749(2) 0.19536(17) 0.0279(7) Uani 1 1 d . . . . .
H66 H -0.240935 0.456386 0.159632 0.033 Uiso 1 1 calc R U . . .
C67 C -0.1475(2) 0.5484(2) 0.2048(2) 0.0341(8) Uani 1 1 d . . . . .
H67 H -0.164346 0.580155 0.175655 0.041 Uiso 1 1 calc R U . . .
C68 C -0.0775(2) 0.5755(2) 0.2567(2) 0.0337(8) Uani 1 1 d . . . . .
H68 H -0.046775 0.626083 0.263545 0.040 Uiso 1 1 calc R U . . .
C69 C -0.0517(2) 0.52881(19) 0.29927(18) 0.0280(7) Uani 1 1 d . . . . .
H69 H -0.003473 0.547790 0.334573 0.034 Uiso 1 1 calc R U . . .
C70 C -0.09647(18) 0.45460(18) 0.29016(16) 0.0233(6) Uani 1 1 d . . . . .
C71 C -0.23652(18) 0.33741(17) 0.32507(16) 0.0224(6) Uani 1 1 d . . . . .
C72 C -0.30919(19) 0.31833(18) 0.34384(18) 0.0255(6) Uani 1 1 d . . . . .
H72 H -0.356246 0.302561 0.306982 0.031 Uiso 1 1 calc R U . . .
C73 C -0.3131(2) 0.32229(19) 0.41644(18) 0.0284(7) Uani 1 1 d . . . . .
H73 H -0.362618 0.308504 0.428946 0.034 Uiso 1 1 calc R U . . .
C74 C -0.2450(2) 0.34624(19) 0.46986(18) 0.0288(7) Uani 1 1 d . . . . .
H74 H -0.247739 0.349542 0.519341 0.035 Uiso 1 1 calc R U . . .
C75 C -0.1717(2) 0.36574(18) 0.45202(17) 0.0257(6) Uani 1 1 d . . . . .
H75 H -0.125196 0.382680 0.489517 0.031 Uiso 1 1 calc R U . . .
C76 C -0.16633(18) 0.36056(17) 0.37950(16) 0.0216(6) Uani 1 1 d . . . . .
C77 C 0.02081(18) 0.40904(17) 0.40778(16) 0.0224(6) Uani 1 1 d . . . . .
C78 C 0.02727(19) 0.3833(2) 0.47227(18) 0.0295(7) Uani 1 1 d . . . . .
H78 H -0.018378 0.353178 0.482454 0.035 Uiso 1 1 calc R U . . .
C79 C 0.09860(19) 0.40072(19) 0.52159(18) 0.0277(7) Uani 1 1 d . . . . .
H79 H 0.100830 0.383420 0.565436 0.033 Uiso 1 1 calc R U . . .
C80 C 0.16710(18) 0.44324(17) 0.50775(16) 0.0216(6) Uani 1 1 d . . . . .
C81 C 0.16203(19) 0.46671(19) 0.44216(17) 0.0257(6) Uani 1 1 d . . . . .
H81 H 0.208328 0.493881 0.430531 0.031 Uiso 1 1 calc R U . . .
C82 C 0.09008(19) 0.45070(19) 0.39393(17) 0.0259(6) Uani 1 1 d . . . . .
H82 H 0.087809 0.468504 0.350351 0.031 Uiso 1 1 calc R U . . .
C83 C 0.24258(17) 0.46247(16) 0.56185(16) 0.0204(6) Uani 1 1 d . . . . .
C84 C 0.24440(18) 0.47033(18) 0.63585(16) 0.0242(6) Uani 1 1 d . . . . .
H84 H 0.196783 0.464196 0.652213 0.029 Uiso 1 1 calc R U . . .
C85 C 0.31512(18) 0.48700(18) 0.68549(17) 0.0245(6) Uani 1 1 d . . . . .
H85 H 0.314773 0.491993 0.735621 0.029 Uiso 1 1 calc R U . . .
C86 C 0.38308(18) 0.48945(18) 0.59460(16) 0.0231(6) Uani 1 1 d . . . . .
H86 H 0.431625 0.496519 0.579825 0.028 Uiso 1 1 calc R U . . .
C87 C 0.31497(18) 0.47255(17) 0.54193(16) 0.0232(6) Uani 1 1 d . . . . .
H87 H 0.317133 0.467751 0.492188 0.028 Uiso 1 1 calc R U . . .
C88 C 0.7079(2) -0.08389(18) 0.46757(19) 0.0288(7) Uani 1 1 d . . . . .
C89 C 0.7352(2) -0.1305(2) 0.5093(2) 0.0351(8) Uani 1 1 d . . . . .
H89 H 0.756071 -0.168504 0.487600 0.042 Uiso 1 1 calc R U . . .
C90 C 0.7320(2) -0.1215(2) 0.5821(2) 0.0385(8) Uani 1 1 d . . . . .
H90 H 0.749885 -0.153954 0.609663 0.046 Uiso 1 1 calc R U . . .
C91 C 0.7030(2) -0.0656(2) 0.6146(2) 0.0356(8) Uani 1 1 d . . . . .
H91 H 0.701841 -0.059095 0.664650 0.043 Uiso 1 1 calc R U . . .
C92 C 0.67530(19) -0.01861(19) 0.57358(18) 0.0287(7) Uani 1 1 d . . . . .
H92 H 0.655596 0.019899 0.596197 0.034 Uiso 1 1 calc R U . . .
C93 C 0.67625(18) -0.02758(17) 0.50016(17) 0.0241(6) Uani 1 1 d . . . . .
C94 C 0.7545(2) 0.0016(2) 0.3675(2) 0.0312(7) Uani 1 1 d . . . . .
C95 C 0.8189(2) 0.0184(2) 0.3356(2) 0.0429(9) Uani 1 1 d . . . . .
H95 H 0.840802 -0.020368 0.317395 0.052 Uiso 1 1 calc R U . . .
C96 C 0.8509(2) 0.0923(3) 0.3306(2) 0.0459(10) Uani 1 1 d . . . . .
H96 H 0.894321 0.103649 0.308480 0.055 Uiso 1 1 calc R U . . .
C97 C 0.8200(2) 0.1486(2) 0.3575(2) 0.0406(9) Uani 1 1 d . . . . .
H97 H 0.842222 0.198817 0.354019 0.049 Uiso 1 1 calc R U . . .
C98 C 0.7561(2) 0.1325(2) 0.3900(2) 0.0315(7) Uani 1 1 d . . . . .
H98 H 0.735080 0.171800 0.408459 0.038 Uiso 1 1 calc R U . . .
C99 C 0.72280(19) 0.05912(18) 0.39548(18) 0.0264(7) Uani 1 1 d . . . . .
C100 C 0.6065(2) -0.10624(18) 0.33267(18) 0.0285(7) Uani 1 1 d . . . . .
C101 C 0.5657(2) -0.1679(2) 0.27615(19) 0.0353(8) Uani 1 1 d . . . . .
H101 H 0.591915 -0.202638 0.257410 0.042 Uiso 1 1 calc R U . . .
C102 C 0.4867(3) -0.1786(2) 0.24713(19) 0.0382(9) Uani 1 1 d . . . . .
H102 H 0.458555 -0.221329 0.209200 0.046 Uiso 1 1 calc R U . . .
C103 C 0.4486(2) -0.1273(2) 0.27320(19) 0.0358(8) Uani 1 1 d . . . . .
H103 H 0.394361 -0.134921 0.253152 0.043 Uiso 1 1 calc R U . . .
C104 C 0.4895(2) -0.06415(19) 0.32893(18) 0.0293(7) Uani 1 1 d . . . . .
H104 H 0.463218 -0.028603 0.345747 0.035 Uiso 1 1 calc R U . . .
C105 C 0.56846(19) -0.05293(17) 0.35997(17) 0.0246(6) Uani 1 1 d . . . . .
C106 C 0.60276(19) 0.10269(17) 0.48247(17) 0.0236(6) Uani 1 1 d . . . . .
C107 C 0.52480(19) 0.10653(18) 0.47144(17) 0.0256(6) Uani 1 1 d . . . . .
H107 H 0.484698 0.066461 0.438380 0.031 Uiso 1 1 calc R U . . .
C108 C 0.50489(19) 0.16740(18) 0.50761(17) 0.0246(6) Uani 1 1 d . . . . .
H108 H 0.451659 0.168730 0.498824 0.030 Uiso 1 1 calc R U . . .
C109 C 0.56239(18) 0.22661(17) 0.55676(16) 0.0216(6) Uani 1 1 d . . . . .
C110 C 0.63980(19) 0.22284(18) 0.56924(18) 0.0262(6) Uani 1 1 d . . . . .
H110 H 0.679582 0.262223 0.603424 0.031 Uiso 1 1 calc R U . . .
C111 C 0.65936(19) 0.16214(18) 0.53225(18) 0.0268(7) Uani 1 1 d . . . . .
H111 H 0.712680 0.161068 0.541075 0.032 Uiso 1 1 calc R U . . .
C112 C 0.54266(18) 0.29270(17) 0.59565(16) 0.0203(6) Uani 1 1 d . . . . .
C113 C 0.46960(19) 0.28708(18) 0.61329(16) 0.0236(6) Uani 1 1 d . . . . .
H113 H 0.429516 0.240591 0.597941 0.028 Uiso 1 1 calc R U . . .
C114 C 0.45595(18) 0.34947(18) 0.65317(16) 0.0232(6) Uani 1 1 d . . . . .
H114 H 0.405921 0.344387 0.664734 0.028 Uiso 1 1 calc R U . . .
C115 C 0.57940(18) 0.42286(18) 0.65707(17) 0.0238(6) Uani 1 1 d . . . . .
H115 H 0.617814 0.470436 0.671373 0.029 Uiso 1 1 calc R U . . .
C116 C 0.59706(18) 0.36345(18) 0.61780(17) 0.0239(6) Uani 1 1 d . . . . .
H116 H 0.646907 0.370540 0.605535 0.029 Uiso 1 1 calc R U . . .
C117 C 0.3685(2) 0.4024(2) 0.9094(2) 0.0384(8) Uani 1 1 d . . . . .
C118 C 0.5727(2) 0.6536(2) 0.5773(2) 0.0354(8) Uani 1 1 d . . . . .
C119 C 0.9226(2) 0.8783(2) 0.6835(2) 0.0410(9) Uani 1 1 d . . . . .
C120 C 0.9261(2) 0.8467(2) 0.6146(2) 0.0447(9) Uani 1 1 d . . . . .
H120 H 0.958534 0.874617 0.588733 0.054 Uiso 1 1 calc R U . . .
C121 C 0.8809(3) 0.7727(2) 0.5830(2) 0.0456(10) Uani 1 1 d . . . . .
H121 H 0.882470 0.749999 0.535052 0.055 Uiso 1 1 calc R U . . .
C122 C 0.8346(2) 0.7325(2) 0.6204(2) 0.0444(10) Uani 1 1 d . . . . .
H122 H 0.803898 0.682265 0.598276 0.053 Uiso 1 1 calc R U . . .
C123 C 0.8321(2) 0.7644(2) 0.6897(2) 0.0421(9) Uani 1 1 d . . . . .
H123 H 0.799887 0.736039 0.715375 0.051 Uiso 1 1 calc R U . . .
C124 C 0.8765(2) 0.8379(2) 0.7226(2) 0.0411(9) Uani 1 1 d . . . . .
H124 H 0.875429 0.860051 0.770839 0.049 Uiso 1 1 calc R U . . .
Cl2A Cl -0.08727(13) 0.26976(13) 0.57291(14) 0.0888(8) Uani 0.745(3) 1 d D . P
A 1
C25A C -0.0369(4) 0.2048(3) 0.5712(3) 0.1034(8) Uiso 0.745(3) 1 d G U P A 1
C26A C 0.0421(4) 0.2280(3) 0.6065(3) 0.1034(8) Uiso 0.745(3) 1 d DG U P A 1
H26A H 0.066369 0.279443 0.629972 0.124 Uiso 0.745(3) 1 calc R U P A 1
C27A C 0.0856(3) 0.1760(4) 0.6074(4) 0.1034(8) Uiso 0.745(3) 1 d G U P A 1
H27A H 0.139566 0.191879 0.631492 0.124 Uiso 0.745(3) 1 calc R U P A 1
C28A C 0.0501(4) 0.1008(4) 0.5730(4) 0.1034(8) Uiso 0.745(3) 1 d G U P A 1
H28A H 0.079805 0.065250 0.573616 0.124 Uiso 0.745(3) 1 calc R U P A 1
C29A C -0.0289(4) 0.0776(3) 0.5377(4) 0.1034(8) Uiso 0.745(3) 1 d G U P A 1
H29A H -0.053153 0.026184 0.514219 0.124 Uiso 0.745(3) 1 calc R U P A 1
C30A C -0.0724(3) 0.1296(4) 0.5368(4) 0.1034(8) Uiso 0.745(3) 1 d DG U P A 1
H30A H -0.126351 0.113746 0.512698 0.124 Uiso 0.745(3) 1 calc R U P A 1
Cl2B Cl 0.1497(5) 0.2691(5) 0.6426(4) 0.1034(8) Uiso 0.255(3) 1 d D U P A 2
C25B C 0.0672(7) 0.1983(7) 0.6028(6) 0.1034(8) Uiso 0.255(3) 1 d G U P A 2
C26B C 0.0709(9) 0.1269(8) 0.6108(9) 0.1034(8) Uiso 0.255(3) 1 d DG U P A 2
H26B H 0.117753 0.120552 0.637285 0.124 Uiso 0.255(3) 1 calc R U P A 2
C27B C 0.0062(11) 0.0649(7) 0.5800(11) 0.1034(8) Uiso 0.255(3) 1 d G U P A 2
H27B H 0.008718 0.016107 0.585456 0.124 Uiso 0.255(3) 1 calc R U P A 2
C28B C -0.0624(9) 0.0742(9) 0.5413(10) 0.1034(8) Uiso 0.255(3) 1 d G U P A 2
H28B H -0.106626 0.031787 0.520225 0.124 Uiso 0.255(3) 1 calc R U P A 2
C29B C -0.0661(8) 0.1455(10) 0.5333(11) 0.1034(8) Uiso 0.255(3) 1 d G U P A 2
H29B H -0.112935 0.151912 0.506823 0.124 Uiso 0.255(3) 1 calc R U P A 2
C30B C -0.0013(8) 0.2076(8) 0.5641(10) 0.1034(8) Uiso 0.255(3) 1 d DG U P A 2
H30B H -0.003899 0.256358 0.558651 0.124 Uiso 0.255(3) 1 calc R U P A 2
Cl3A Cl 0.6812(3) 0.9509(3) 0.1874(3) 0.1034(8) Uiso 0.361(3) 1 d D U P B 1
C31A C 0.7530(6) 0.9133(6) 0.1914(4) 0.1034(8) Uiso 0.361(3) 1 d G U P B 1
C32A C 0.7424(6) 0.8366(6) 0.1866(8) 0.1034(8) Uiso 0.361(3) 1 d DG U P B 1
H32A H 0.691212 0.804231 0.181136 0.124 Uiso 0.361(3) 1 calc R U P B 1
C33A C 0.8066(8) 0.8073(6) 0.1900(9) 0.1034(8) Uiso 0.361(3) 1 d G U P B 1
H33A H 0.799318 0.754867 0.186777 0.124 Uiso 0.361(3) 1 calc R U P B 1
C34A C 0.8815(7) 0.8546(8) 0.1981(7) 0.1034(8) Uiso 0.361(3) 1 d G U P B 1
H34A H 0.925370 0.834590 0.200355 0.124 Uiso 0.361(3) 1 calc R U P B 1
C35A C 0.8921(6) 0.9313(8) 0.2028(8) 0.1034(8) Uiso 0.361(3) 1 d G U P B 1
H35A H 0.943316 0.963679 0.208292 0.124 Uiso 0.361(3) 1 calc R U P B 1
C36A C 0.8279(7) 0.9606(6) 0.1994(7) 0.1034(8) Uiso 0.361(3) 1 d DG U P B 1
H36A H 0.835210 1.013045 0.202652 0.124 Uiso 0.361(3) 1 calc R U P B 1
Cl3B Cl 0.8351(3) 0.7405(3) 0.2115(3) 0.1618(19) Uiso 0.639(3) 1 d D . P B 2
C31B C 0.8289(4) 0.8193(3) 0.1838(3) 0.1034(8) Uiso 0.639(3) 1 d G U P B 2
C32B C 0.8887(4) 0.8550(4) 0.1538(4) 0.1034(8) Uiso 0.639(3) 1 d DG U P B 2
H32B H 0.931609 0.834574 0.149456 0.124 Uiso 0.639(3) 1 calc R U P B 2
C33B C 0.8856(4) 0.9204(4) 0.1303(5) 0.1034(8) Uiso 0.639(3) 1 d G U P B 2
H33B H 0.926451 0.944789 0.109898 0.124 Uiso 0.639(3) 1 calc R U P B 2
C34B C 0.8228(5) 0.9503(4) 0.1368(4) 0.1034(8) Uiso 0.639(3) 1 d G U P B 2
H34B H 0.820691 0.994997 0.120704 0.124 Uiso 0.639(3) 1 calc R U P B 2
C35B C 0.7630(4) 0.9146(5) 0.1667(5) 0.1034(8) Uiso 0.639(3) 1 d G U P B 2
H35B H 0.720089 0.934990 0.171068 0.124 Uiso 0.639(3) 1 calc R U P B 2
C36B C 0.7661(4) 0.8491(4) 0.1902(4) 0.1034(8) Uiso 0.639(3) 1 d DG U P B 2
H36B H 0.725245 0.824774 0.210626 0.124 Uiso 0.639(3) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Zn1 N3 2.123(3) . ?
Zn1 N4 2.136(3) . ?
Zn1 N1 2.145(3) . ?
Zn1 N2 2.157(3) . ?
Zn1 O1 2.187(3) . ?
Zn1 O4 2.190(2) . ?
Cl1 C119 1.735(4) . ?
S1 O2 1.424(3) . ?
S1 O3 1.435(3) . ?
S1 O1 1.445(3) . ?
S1 C117 1.826(4) . ?
S2 O6 1.433(3) . ?
S2 O5 1.435(3) . ?
S2 O4 1.451(2) . ?
S2 C118 1.821(4) . ?
P1 C1 1.849(4) . ?
P1 C13 1.854(4) . ?
P1 C7 1.856(4) . ?
P2 C30 1.843(4) . ?
P2 C42 1.843(5) . ?
P2 C36 1.859(4) . ?
P3 C59 1.846(4) . ?
P3 C71 1.849(3) . ?
P3 C65 1.852(4) . ?
P4 C88 1.841(4) . ?
P4 C94 1.852(4) . ?
P4 C100 1.858(4) . ?
Si1 C35 1.859(4) . ?
Si1 C48 1.861(3) . ?
Si1 C47 1.870(4) . ?
Si1 C41 1.877(4) . ?
Si2 C19 1.859(4) . ?
Si2 C18 1.860(3) . ?
Si2 C12 1.867(4) . ?
Si2 C6 1.876(3) . ?
Si3 C77 1.862(3) . ?
Si3 C70 1.868(3) . ?
Si3 C64 1.871(3) . ?
Si3 C76 1.878(3) . ?
Si4 C106 1.861(3) . ?
Si4 C93 1.865(3) . ?
Si4 C99 1.872(3) . ?
Si4 C105 1.878(3) . ?
F1 C117 1.318(5) . ?
F2 C117 1.338(5) . ?
F3 C117 1.320(5) . ?
F4 C118 1.328(4) . ?
F5 C118 1.330(4) . ?
F6 C118 1.337(5) . ?
N1 C28 1.342(4) . ?
N1 C27 1.346(4) . ?
N2 C57 1.340(4) . ?
N2 C56 1.345(4) . ?
N3 C86 1.342(4) . ?
N3 C85 1.345(4) . ?
N4 C114 1.342(4) . ?
N4 C115 1.354(4) . ?
C1 C2 1.399(4) . ?
C1 C6 1.403(5) . ?
C2 C3 1.388(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.395(5) . ?
C7 C12 1.413(5) . ?
C8 C9 1.388(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.391(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(5) . ?
C11 H11 0.9500 . ?
C13 C14 1.392(5) . ?
C13 C18 1.414(5) . ?
C14 C15 1.390(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.404(5) . ?
C17 H17 0.9500 . ?
C19 C24 1.392(5) . ?
C19 C20 1.395(5) . ?
C20 C21 1.381(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(4) . ?
C22 C25 1.476(4) . ?
C23 C24 1.386(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.389(5) . ?
C25 C29 1.400(5) . ?
C26 C27 1.386(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.370(5) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.395(6) . ?
C30 C35 1.411(5) . ?
C31 C32 1.386(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.380(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(5) . ?
C34 H34 0.9500 . ?
C36 C37 1.380(5) . ?
C36 C41 1.422(5) . ?
C37 C38 1.377(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.382(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(5) . ?
C40 H40 0.9500 . ?
C42 C43 1.410(6) . ?
C42 C47 1.411(5) . ?
C43 C44 1.368(8) . ?
C43 H43 0.9500 . ?
C44 C45 1.385(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.392(6) . ?
C46 H46 0.9500 . ?
C48 C49 1.400(5) . ?
C48 C53 1.406(5) . ?
C49 C50 1.388(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.403(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(5) . ?
C51 C54 1.481(4) . ?
C52 C53 1.385(5) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.391(5) . ?
C54 C58 1.396(4) . ?
C55 C56 1.383(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.384(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.384(5) . ?
C59 C64 1.413(5) . ?
C60 C61 1.388(5) . ?
C60 H60 0.9500 . ?
C61 C62 1.379(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.388(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.398(5) . ?
C63 H63 0.9500 . ?
C65 C66 1.393(5) . ?
C65 C70 1.415(5) . ?
C66 C67 1.388(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.384(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.400(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.395(5) . ?
C69 H69 0.9500 . ?
C71 C72 1.396(4) . ?
C71 C76 1.412(5) . ?
C72 C73 1.395(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.375(5) . ?
C73 H73 0.9500 . ?
C74 C75 1.397(5) . ?
C74 H74 0.9500 . ?
C75 C76 1.398(4) . ?
C75 H75 0.9500 . ?
C77 C82 1.397(5) . ?
C77 C78 1.400(5) . ?
C78 C79 1.384(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.392(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.398(4) . ?
C80 C83 1.481(4) . ?
C81 C82 1.386(5) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.394(4) . ?
C83 C87 1.398(4) . ?
C84 C85 1.381(5) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 C87 1.376(5) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C89 1.399(5) . ?
C88 C93 1.418(5) . ?
C89 C90 1.389(6) . ?
C89 H89 0.9500 . ?
C90 C91 1.381(6) . ?
C90 H90 0.9500 . ?
C91 C92 1.400(5) . ?
C91 H91 0.9500 . ?
C92 C93 1.391(5) . ?
C92 H92 0.9500 . ?
C94 C95 1.396(5) . ?
C94 C99 1.406(5) . ?
C95 C96 1.394(6) . ?
C95 H95 0.9500 . ?
C96 C97 1.373(6) . ?
C96 H96 0.9500 . ?
C97 C98 1.394(5) . ?
C97 H97 0.9500 . ?
C98 C99 1.393(5) . ?
C98 H98 0.9500 . ?
C100 C101 1.390(5) . ?
C100 C105 1.419(4) . ?
C101 C102 1.385(6) . ?
C101 H101 0.9500 . ?
C102 C103 1.384(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.398(5) . ?
C103 H103 0.9500 . ?
C104 C105 1.390(5) . ?
C104 H104 0.9500 . ?
C106 C111 1.392(5) . ?
C106 C107 1.402(5) . ?
C107 C108 1.386(4) . ?
C107 H107 0.9500 . ?
C108 C109 1.392(5) . ?
C108 H108 0.9500 . ?
C109 C110 1.392(5) . ?
C109 C112 1.483(4) . ?
C110 C111 1.386(5) . ?
C110 H110 0.9500 . ?
C111 H111 0.9500 . ?
C112 C116 1.392(5) . ?
C112 C113 1.397(4) . ?
C113 C114 1.381(4) . ?
C113 H113 0.9500 . ?
C114 H114 0.9500 . ?
C115 C116 1.368(4) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C119 C120 1.369(6) . ?
C119 C124 1.390(6) . ?
C120 C121 1.397(6) . ?
C120 H120 0.9500 . ?
C121 C122 1.368(6) . ?
C121 H121 0.9500 . ?
C122 C123 1.370(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.390(6) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
Cl2A C25A 1.683(5) . ?
C25A C26A 1.3900 . ?
C25A C30A 1.3900 . ?
C26A C27A 1.3900 . ?
C26A H26A 0.9500 . ?
C27A C28A 1.3900 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.3900 . ?
C28A H28A 0.9500 . ?
C29A C30A 1.3900 . ?
C29A H29A 0.9500 . ?
C30A H30A 0.9500 . ?
Cl2B C25B 1.690(11) . ?
C25B C26B 1.3900 . ?
C25B C30B 1.3900 . ?
C26B C27B 1.3900 . ?
C26B H26B 0.9500 . ?
C27B C28B 1.3900 . ?
C27B H27B 0.9500 . ?
C28B C29B 1.3900 . ?
C28B H28B 0.9500 . ?
C29B C30B 1.3900 . ?
C29B H29B 0.9500 . ?
C30B H30B 0.9500 . ?
Cl3A C31A 1.610(10) . ?
C31A C32A 1.3900 . ?
C31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
Cl3B C31B 1.678(8) . ?
C31B C32B 1.3900 . ?
C31B C36B 1.3900 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B H34B 0.9500 . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?

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
N3 Zn1 N4 88.88(11) . . ?
N3 Zn1 N1 179.30(10) . . ?
N4 Zn1 N1 91.27(11) . . ?
N3 Zn1 N2 93.37(10) . . ?
N4 Zn1 N2 177.74(10) . . ?
N1 Zn1 N2 86.48(11) . . ?
N3 Zn1 O1 92.02(11) . . ?
N4 Zn1 O1 91.81(11) . . ?
N1 Zn1 O1 88.66(11) . . ?
N2 Zn1 O1 88.36(11) . . ?
N3 Zn1 O4 86.86(11) . . ?
N4 Zn1 O4 88.01(11) . . ?
N1 Zn1 O4 92.46(11) . . ?
N2 Zn1 O4 91.87(11) . . ?
O1 Zn1 O4 178.87(8) . . ?
O2 S1 O3 116.3(2) . . ?
O2 S1 O1 113.89(18) . . ?
O3 S1 O1 114.09(18) . . ?
O2 S1 C117 104.7(2) . . ?
O3 S1 C117 103.70(18) . . ?
O1 S1 C117 101.87(17) . . ?
O6 S2 O5 116.12(17) . . ?
O6 S2 O4 113.60(15) . . ?
O5 S2 O4 114.53(15) . . ?
O6 S2 C118 104.11(18) . . ?
O5 S2 C118 104.47(16) . . ?
O4 S2 C118 101.76(16) . . ?
C1 P1 C13 98.43(15) . . ?
C1 P1 C7 97.45(14) . . ?
C13 P1 C7 100.27(16) . . ?
C30 P2 C42 100.99(18) . . ?
C30 P2 C36 98.18(17) . . ?
C42 P2 C36 96.71(18) . . ?
C59 P3 C71 98.91(14) . . ?
C59 P3 C65 99.10(16) . . ?
C71 P3 C65 98.46(14) . . ?
C88 P4 C94 99.44(16) . . ?
C88 P4 C100 98.11(15) . . ?
C94 P4 C100 98.98(16) . . ?
C35 Si1 C48 111.50(16) . . ?
C35 Si1 C47 105.22(17) . . ?
C48 Si1 C47 114.77(18) . . ?
C35 Si1 C41 102.03(16) . . ?
C48 Si1 C41 121.04(16) . . ?
C47 Si1 C41 100.34(17) . . ?
C19 Si2 C18 118.00(14) . . ?
C19 Si2 C12 119.20(15) . . ?
C18 Si2 C12 103.90(16) . . ?
C19 Si2 C6 109.75(15) . . ?
C18 Si2 C6 102.31(15) . . ?
C12 Si2 C6 101.20(15) . . ?
C77 Si3 C70 117.37(15) . . ?
C77 Si3 C64 113.61(14) . . ?
C70 Si3 C64 102.72(15) . . ?
C77 Si3 C76 117.06(15) . . ?
C70 Si3 C76 101.02(14) . . ?
C64 Si3 C76 102.89(14) . . ?
C106 Si4 C93 111.87(15) . . ?
C106 Si4 C99 113.29(15) . . ?
C93 Si4 C99 102.01(15) . . ?
C106 Si4 C105 121.76(16) . . ?
C93 Si4 C105 102.43(16) . . ?
C99 Si4 C105 103.18(15) . . ?
S1 O1 Zn1 154.28(15) . . ?
S2 O4 Zn1 153.81(15) . . ?
C28 N1 C27 117.2(3) . . ?
C28 N1 Zn1 119.4(2) . . ?
C27 N1 Zn1 123.2(2) . . ?
C57 N2 C56 117.0(3) . . ?
C57 N2 Zn1 122.0(2) . . ?
C56 N2 Zn1 121.1(2) . . ?
C86 N3 C85 117.3(3) . . ?
C86 N3 Zn1 121.0(2) . . ?
C85 N3 Zn1 121.5(2) . . ?
C114 N4 C115 116.7(3) . . ?
C114 N4 Zn1 123.6(2) . . ?
C115 N4 Zn1 119.7(2) . . ?
C2 C1 C6 120.2(3) . . ?
C2 C1 P1 120.3(3) . . ?
C6 C1 P1 119.5(2) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 Si2 125.7(3) . . ?
C1 C6 Si2 115.2(2) . . ?
C8 C7 C12 119.8(3) . . ?
C8 C7 P1 117.9(3) . . ?
C12 C7 P1 122.3(2) . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 119.9(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 121.1(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 118.6(3) . . ?
C11 C12 Si2 129.2(3) . . ?
C7 C12 Si2 112.2(2) . . ?
C14 C13 C18 120.1(3) . . ?
C14 C13 P1 118.3(3) . . ?
C18 C13 P1 121.6(2) . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 120.1(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 118.4(3) . . ?
C17 C18 Si2 128.6(3) . . ?
C13 C18 Si2 112.9(2) . . ?
C24 C19 C20 117.7(3) . . ?
C24 C19 Si2 120.7(2) . . ?
C20 C19 Si2 121.2(2) . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 118.5(3) . . ?
C23 C22 C25 120.3(3) . . ?
C21 C22 C25 121.2(3) . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C19 121.5(3) . . ?
C23 C24 H24 119.3 . . ?
C19 C24 H24 119.3 . . ?
C26 C25 C29 116.5(3) . . ?
C26 C25 C22 122.9(3) . . ?
C29 C25 C22 120.6(3) . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
N1 C27 C26 122.7(3) . . ?
N1 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
N1 C28 C29 123.3(3) . . ?
N1 C28 H28 118.4 . . ?
C29 C28 H28 118.4 . . ?
C28 C29 C25 120.2(3) . . ?
C28 C29 H29 119.9 . . ?
C25 C29 H29 119.9 . . ?
C31 C30 C35 119.9(3) . . ?
C31 C30 P2 118.7(3) . . ?
C35 C30 P2 121.2(3) . . ?
C32 C31 C30 120.1(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 120.7(3) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C30 118.9(3) . . ?
C34 C35 Si1 127.3(3) . . ?
C30 C35 Si1 113.7(3) . . ?
C37 C36 C41 120.4(4) . . ?
C37 C36 P2 117.7(3) . . ?
C41 C36 P2 121.8(3) . . ?
C38 C37 C36 120.2(4) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 120.2(4) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 119.9(4) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 121.3(4) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C40 C41 C36 117.9(3) . . ?
C40 C41 Si1 129.8(3) . . ?
C36 C41 Si1 112.2(3) . . ?
C43 C42 C47 118.9(4) . . ?
C43 C42 P2 119.4(4) . . ?
C47 C42 P2 121.4(3) . . ?
C44 C43 C42 120.8(5) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 120.6(4) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 119.7(5) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C47 120.8(5) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?
C46 C47 C42 119.2(4) . . ?
C46 C47 Si1 127.2(3) . . ?
C42 C47 Si1 113.3(3) . . ?
C49 C48 C53 117.6(3) . . ?
C49 C48 Si1 118.5(2) . . ?
C53 C48 Si1 123.6(2) . . ?
C50 C49 C48 121.6(3) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C49 C50 C51 120.1(3) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C52 C51 C50 118.7(3) . . ?
C52 C51 C54 119.9(3) . . ?
C50 C51 C54 121.5(3) . . ?
C53 C52 C51 121.1(3) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C52 C53 C48 120.9(3) . . ?
C52 C53 H53 119.6 . . ?
C48 C53 H53 119.6 . . ?
C55 C54 C58 116.5(3) . . ?
C55 C54 C51 122.5(3) . . ?
C58 C54 C51 121.0(3) . . ?
C56 C55 C54 120.0(3) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
N2 C56 C55 123.2(3) . . ?
N2 C56 H56 118.4 . . ?
C55 C56 H56 118.4 . . ?
N2 C57 C58 123.1(3) . . ?
N2 C57 H57 118.5 . . ?
C58 C57 H57 118.5 . . ?
C57 C58 C54 120.1(3) . . ?
C57 C58 H58 119.9 . . ?
C54 C58 H58 119.9 . . ?
C60 C59 C64 120.4(3) . . ?
C60 C59 P3 119.2(3) . . ?
C64 C59 P3 120.3(2) . . ?
C59 C60 C61 120.3(3) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C62 C61 C60 119.9(3) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C61 C62 C63 120.6(3) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
C62 C63 C64 120.4(3) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C63 C64 C59 118.3(3) . . ?
C63 C64 Si3 127.3(3) . . ?
C59 C64 Si3 114.4(2) . . ?
C66 C65 C70 120.1(3) . . ?
C66 C65 P3 118.4(3) . . ?
C70 C65 P3 121.4(2) . . ?
C67 C66 C65 120.4(3) . . ?
C67 C66 H66 119.8 . . ?
C65 C66 H66 119.8 . . ?
C68 C67 C66 119.9(3) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 C69 120.3(3) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C70 C69 C68 120.5(3) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C65 118.7(3) . . ?
C69 C70 Si3 128.1(3) . . ?
C65 C70 Si3 113.2(2) . . ?
C72 C71 C76 120.2(3) . . ?
C72 C71 P3 118.0(2) . . ?
C76 C71 P3 121.8(2) . . ?
C73 C72 C71 120.3(3) . . ?
C73 C72 H72 119.8 . . ?
C71 C72 H72 119.8 . . ?
C74 C73 C72 119.8(3) . . ?
C74 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C73 C74 C75 120.6(3) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
C74 C75 C76 120.6(3) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C75 C76 C71 118.5(3) . . ?
C75 C76 Si3 128.6(2) . . ?
C71 C76 Si3 112.9(2) . . ?
C82 C77 C78 117.1(3) . . ?
C82 C77 Si3 122.4(2) . . ?
C78 C77 Si3 120.4(2) . . ?
C79 C78 C77 121.6(3) . . ?
C79 C78 H78 119.2 . . ?
C77 C78 H78 119.2 . . ?
C78 C79 C80 120.9(3) . . ?
C78 C79 H79 119.6 . . ?
C80 C79 H79 119.6 . . ?
C79 C80 C81 118.1(3) . . ?
C79 C80 C83 120.0(3) . . ?
C81 C80 C83 121.8(3) . . ?
C82 C81 C80 120.6(3) . . ?
C82 C81 H81 119.7 . . ?
C80 C81 H81 119.7 . . ?
C81 C82 C77 121.7(3) . . ?
C81 C82 H82 119.2 . . ?
C77 C82 H82 119.2 . . ?
C84 C83 C87 116.6(3) . . ?
C84 C83 C80 121.0(3) . . ?
C87 C83 C80 122.4(3) . . ?
C85 C84 C83 120.3(3) . . ?
C85 C84 H84 119.9 . . ?
C83 C84 H84 119.9 . . ?
N3 C85 C84 122.7(3) . . ?
N3 C85 H85 118.7 . . ?
C84 C85 H85 118.7 . . ?
N3 C86 C87 123.4(3) . . ?
N3 C86 H86 118.3 . . ?
C87 C86 H86 118.3 . . ?
C86 C87 C83 119.8(3) . . ?
C86 C87 H87 120.1 . . ?
C83 C87 H87 120.1 . . ?
C89 C88 C93 119.4(3) . . ?
C89 C88 P4 119.9(3) . . ?
C93 C88 P4 120.7(2) . . ?
C90 C89 C88 120.5(3) . . ?
C90 C89 H89 119.8 . . ?
C88 C89 H89 119.8 . . ?
C91 C90 C89 120.4(3) . . ?
C91 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
C90 C91 C92 119.8(3) . . ?
C90 C91 H91 120.1 . . ?
C92 C91 H91 120.1 . . ?
C93 C92 C91 120.9(3) . . ?
C93 C92 H92 119.6 . . ?
C91 C92 H92 119.6 . . ?
C92 C93 C88 119.0(3) . . ?
C92 C93 Si4 127.2(3) . . ?
C88 C93 Si4 113.8(2) . . ?
C95 C94 C99 120.2(3) . . ?
C95 C94 P4 118.7(3) . . ?
C99 C94 P4 121.1(3) . . ?
C96 C95 C94 119.7(3) . . ?
C96 C95 H95 120.2 . . ?
C94 C95 H95 120.2 . . ?
C97 C96 C95 120.4(3) . . ?
C97 C96 H96 119.8 . . ?
C95 C96 H96 119.8 . . ?
C96 C97 C98 120.2(3) . . ?
C96 C97 H97 119.9 . . ?
C98 C97 H97 119.9 . . ?
C99 C98 C97 120.6(3) . . ?
C99 C98 H98 119.7 . . ?
C97 C98 H98 119.7 . . ?
C98 C99 C94 118.9(3) . . ?
C98 C99 Si4 127.5(2) . . ?
C94 C99 Si4 113.6(2) . . ?
C101 C100 C105 120.6(3) . . ?
C101 C100 P4 117.5(3) . . ?
C105 C100 P4 122.0(3) . . ?
C102 C101 C100 120.0(3) . . ?
C102 C101 H101 120.0 . . ?
C100 C101 H101 120.0 . . ?
C103 C102 C101 120.2(3) . . ?
C103 C102 H102 119.9 . . ?
C101 C102 H102 119.9 . . ?
C102 C103 C104 120.3(4) . . ?
C102 C103 H103 119.9 . . ?
C104 C103 H103 119.9 . . ?
C105 C104 C103 120.6(3) . . ?
C105 C104 H104 119.7 . . ?
C103 C104 H104 119.7 . . ?
C104 C105 C100 118.3(3) . . ?
C104 C105 Si4 129.5(2) . . ?
C100 C105 Si4 112.1(3) . . ?
C111 C106 C107 117.2(3) . . ?
C111 C106 Si4 117.5(2) . . ?
C107 C106 Si4 125.3(2) . . ?
C108 C107 C106 121.5(3) . . ?
C108 C107 H107 119.2 . . ?
C106 C107 H107 119.2 . . ?
C107 C108 C109 120.4(3) . . ?
C107 C108 H108 119.8 . . ?
C109 C108 H108 119.8 . . ?
C108 C109 C110 118.6(3) . . ?
C108 C109 C112 121.4(3) . . ?
C110 C109 C112 120.0(3) . . ?
C111 C110 C109 120.6(3) . . ?
C111 C110 H110 119.7 . . ?
C109 C110 H110 119.7 . . ?
C110 C111 C106 121.6(3) . . ?
C110 C111 H111 119.2 . . ?
C106 C111 H111 119.2 . . ?
C116 C112 C113 116.6(3) . . ?
C116 C112 C109 121.3(3) . . ?
C113 C112 C109 122.1(3) . . ?
C114 C113 C112 119.6(3) . . ?
C114 C113 H113 120.2 . . ?
C112 C113 H113 120.2 . . ?
N4 C114 C113 123.5(3) . . ?
N4 C114 H114 118.3 . . ?
C113 C114 H114 118.3 . . ?
N4 C115 C116 123.0(3) . . ?
N4 C115 H115 118.5 . . ?
C116 C115 H115 118.5 . . ?
C115 C116 C112 120.6(3) . . ?
C115 C116 H116 119.7 . . ?
C112 C116 H116 119.7 . . ?
F1 C117 F3 109.1(3) . . ?
F1 C117 F2 107.5(3) . . ?
F3 C117 F2 107.8(3) . . ?
F1 C117 S1 110.8(3) . . ?
F3 C117 S1 110.8(3) . . ?
F2 C117 S1 110.7(3) . . ?
F4 C118 F5 108.4(3) . . ?
F4 C118 F6 107.4(3) . . ?
F5 C118 F6 106.2(3) . . ?
F4 C118 S2 111.6(3) . . ?
F5 C118 S2 111.5(2) . . ?
F6 C118 S2 111.4(3) . . ?
C120 C119 C124 121.5(4) . . ?
C120 C119 Cl1 119.6(3) . . ?
C124 C119 Cl1 118.9(3) . . ?
C119 C120 C121 118.6(4) . . ?
C119 C120 H120 120.7 . . ?
C121 C120 H120 120.7 . . ?
C122 C121 C120 120.6(4) . . ?
C122 C121 H121 119.7 . . ?
C120 C121 H121 119.7 . . ?
C121 C122 C123 120.3(4) . . ?
C121 C122 H122 119.8 . . ?
C123 C122 H122 119.8 . . ?
C122 C123 C124 120.4(4) . . ?
C122 C123 H123 119.8 . . ?
C124 C123 H123 119.8 . . ?
C119 C124 C123 118.5(4) . . ?
C119 C124 H124 120.7 . . ?
C123 C124 H124 120.7 . . ?
C26A C25A C30A 120.0 . . ?
C26A C25A Cl2A 118.1(4) . . ?
C30A C25A Cl2A 121.9(4) . . ?
C25A C26A C27A 120.0 . . ?
C25A C26A H26A 120.0 . . ?
C27A C26A H26A 120.0 . . ?
C28A C27A C26A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C27A C28A C29A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C29A C28A H28A 120.0 . . ?
C28A C29A C30A 120.0 . . ?
C28A C29A H29A 120.0 . . ?
C30A C29A H29A 120.0 . . ?
C29A C30A C25A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C25A C30A H30A 120.0 . . ?
C26B C25B C30B 120.0 . . ?
C26B C25B Cl2B 115.6(7) . . ?
C30B C25B Cl2B 124.4(7) . . ?
C25B C26B C27B 120.0 . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C26B C27B C28B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C27B C28B C29B 120.0 . . ?
C27B C28B H28B 120.0 . . ?
C29B C28B H28B 120.0 . . ?
C30B C29B C28B 120.0 . . ?
C30B C29B H29B 120.0 . . ?
C28B C29B H29B 120.0 . . ?
C29B C30B C25B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C25B C30B H30B 120.0 . . ?
C32A C31A C36A 120.0 . . ?
C32A C31A Cl3A 122.6(6) . . ?
C36A C31A Cl3A 117.4(6) . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C36A C31A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C31A C36A H36A 120.0 . . ?
C32B C31B C36B 120.0 . . ?
C32B C31B Cl3B 118.4(5) . . ?
C36B C31B Cl3B 121.6(5) . . ?
C31B C32B C33B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C35B C34B H34B 120.0 . . ?
C36B C35B C34B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C35B C36B C31B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C31B C36B H36B 120.0 . . ?

_refine_diff_density_max         2.225
_refine_diff_density_min         -1.819
_refine_diff_density_rms         0.102



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_8
_database_code_depnum_ccdc_archive 'CCDC 2155654'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen
Germany
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            8
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H40 Cl2 N2 P2 Si2 Zn, 1.59(C H Cl3)'
_chemical_formula_sum            'C59.59 H41.59 Cl6.78 N2 P2 Si2 Zn'
_chemical_formula_weight         1209.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0014 0.0010 '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 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0537 0.0440 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0677 0.0591 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1018 0.1002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3288 0.9511 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   11.216(5)
_cell_length_b                   25.174(5)
_cell_length_c                   19.437(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5488(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26721
_cell_measurement_theta_min      1.049
_cell_measurement_theta_max      19.999

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_F_000             2466
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    0.484
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7637
_exptl_absorpt_correction_T_max  0.7939
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.56356
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  
;
kappa goniometer at EH1 P24, DESY
;
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            136069
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.661
_diffrn_reflns_theta_max         19.999
_diffrn_reflns_theta_full        19.763
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5268
_reflns_number_gt                4811
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_refine_special_details          
;
	The relections OMIT 0 2 0 and 0 1 1 were excluded from 
     refiement as their intensities were influenced by the
     beamstop.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+6.6734P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5268
_refine_ls_number_parameters     357
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0994
_refine_ls_wR_factor_gt          0.0962
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.64062(3) 0.750000 0.72184(2) 0.02107(11) Uani 1 2 d S T P . .
Cl1 Cl 0.71414(7) 0.750000 0.82668(4) 0.02503(17) Uani 1 2 d S T P . .
Cl2 Cl 0.75750(7) 0.750000 0.62852(4) 0.03058(19) Uani 1 2 d S T P . .
Cl3 Cl 0.74703(10) 0.750000 0.43332(6) 0.0442(3) Uani 0.817(3) 2 d DS T P . .
Cl4 Cl 0.52693(7) 0.69277(3) 0.45422(4) 0.0390(3) Uani 0.817(3) 1 d D . P . .
Cl5 Cl 0.01401(13) 0.750000 0.36828(8) 0.0629(5) Uani 0.777(3) 2 d DS T P . .
Cl6 Cl 0.26577(11) 0.750000 0.34197(8) 0.0497(4) Uani 0.777(3) 2 d DS T P . .
Cl7 Cl 0.09542(17) 0.750000 0.22962(7) 0.0738(6) Uani 0.777(3) 2 d DS T P . .
P1 P -0.31797(6) 0.40229(2) 0.60680(3) 0.03180(16) Uani 1 1 d . . . . .
Si1 Si -0.07647(5) 0.45751(2) 0.64174(3) 0.02269(15) Uani 1 1 d . . . . .
N1 N 0.52182(16) 0.68842(7) 0.71059(9) 0.0238(4) Uani 1 1 d . . . . .
C1 C -0.3051(2) 0.47466(9) 0.59239(12) 0.0302(5) Uani 1 1 d . . . . .
C2 C -0.4023(2) 0.50273(10) 0.56750(14) 0.0371(6) Uani 1 1 d . . . . .
H2 H -0.476359 0.485215 0.560600 0.045 Uiso 1 1 calc R U . . .
C3 C -0.3912(2) 0.55671(11) 0.55258(14) 0.0399(6) Uani 1 1 d . . . . .
H3 H -0.457467 0.575834 0.534852 0.048 Uiso 1 1 calc R U . . .
C4 C -0.2842(2) 0.58236(10) 0.56355(13) 0.0355(5) Uani 1 1 d . . . . .
H4 H -0.276686 0.619044 0.552939 0.043 Uiso 1 1 calc R U . . .
C5 C -0.1873(2) 0.55467(9) 0.59010(11) 0.0285(5) Uani 1 1 d . . . . .
H5 H -0.114160 0.572685 0.598030 0.034 Uiso 1 1 calc R U . . .
C6 C -0.1966(2) 0.50072(9) 0.60516(11) 0.0262(5) Uani 1 1 d . . . . .
C7 C -0.2618(2) 0.39942(9) 0.69600(12) 0.0282(5) Uani 1 1 d . . . . .
C8 C -0.3283(2) 0.37085(9) 0.74396(14) 0.0338(5) Uani 1 1 d . . . . .
H8 H -0.399916 0.353704 0.730256 0.041 Uiso 1 1 calc R U . . .
C9 C -0.2901(2) 0.36742(10) 0.81151(14) 0.0381(6) Uani 1 1 d . . . . .
H9 H -0.335134 0.347689 0.844084 0.046 Uiso 1 1 calc R U . . .
C10 C -0.1859(2) 0.39286(10) 0.83165(13) 0.0373(6) Uani 1 1 d . . . . .
H10 H -0.160581 0.391111 0.878250 0.045 Uiso 1 1 calc R U . . .
C11 C -0.1185(2) 0.42081(9) 0.78391(12) 0.0295(5) Uani 1 1 d . . . . .
H11 H -0.046928 0.437731 0.798150 0.035 Uiso 1 1 calc R U . . .
C12 C -0.1543(2) 0.42442(9) 0.71542(11) 0.0259(5) Uani 1 1 d . . . . .
C13 C -0.1817(2) 0.38107(9) 0.56095(12) 0.0285(5) Uani 1 1 d . . . . .
C14 C -0.1921(2) 0.34151(9) 0.51116(13) 0.0345(6) Uani 1 1 d . . . . .
H14 H -0.267777 0.326103 0.501905 0.041 Uiso 1 1 calc R U . . .
C15 C -0.0924(3) 0.32455(9) 0.47504(12) 0.0369(6) Uani 1 1 d . . . . .
H15 H -0.100383 0.298416 0.440087 0.044 Uiso 1 1 calc R U . . .
C16 C 0.0182(2) 0.34547(9) 0.48972(12) 0.0338(5) Uani 1 1 d . . . . .
H16 H 0.086561 0.333004 0.465796 0.041 Uiso 1 1 calc R U . . .
C17 C 0.0300(2) 0.38502(9) 0.53976(11) 0.0290(5) Uani 1 1 d . . . . .
H17 H 0.106462 0.399434 0.549460 0.035 Uiso 1 1 calc R U . . .
C18 C -0.0691(2) 0.40341(8) 0.57542(11) 0.0254(5) Uani 1 1 d . . . . .
C19 C 0.05909(19) 0.49801(8) 0.65953(11) 0.0238(4) Uani 1 1 d . . . . .
C20 C 0.1400(2) 0.51079(10) 0.60715(12) 0.0334(5) Uani 1 1 d . . . . .
H20 H 0.132230 0.494262 0.563439 0.040 Uiso 1 1 calc R U . . .
C21 C 0.2309(2) 0.54697(10) 0.61778(12) 0.0324(5) Uani 1 1 d . . . . .
H21 H 0.284762 0.554537 0.581373 0.039 Uiso 1 1 calc R U . . .
C22 C 0.24502(19) 0.57260(8) 0.68090(11) 0.0232(4) Uani 1 1 d . . . . .
C23 C 0.1655(2) 0.55982(10) 0.73337(12) 0.0295(5) Uani 1 1 d . . . . .
H23 H 0.173565 0.576234 0.777134 0.035 Uiso 1 1 calc R U . . .
C24 C 0.0747(2) 0.52339(10) 0.72244(12) 0.0295(5) Uani 1 1 d . . . . .
H24 H 0.021460 0.515535 0.759076 0.035 Uiso 1 1 calc R U . . .
C25 C 0.33995(19) 0.61281(8) 0.69147(11) 0.0228(4) Uani 1 1 d . . . . .
C26 C 0.4023(2) 0.63492(10) 0.63662(12) 0.0331(5) Uani 1 1 d . . . . .
H26 H 0.383486 0.624619 0.590877 0.040 Uiso 1 1 calc R U . . .
C27 C 0.4907(2) 0.67148(10) 0.64810(12) 0.0326(5) Uani 1 1 d . . . . .
H27 H 0.532008 0.685495 0.609484 0.039 Uiso 1 1 calc R U . . .
C28 C 0.4598(2) 0.66867(9) 0.76392(11) 0.0294(5) Uani 1 1 d . . . . .
H28 H 0.478380 0.680791 0.808954 0.035 Uiso 1 1 calc R U . . .
C29 C 0.3711(2) 0.63187(9) 0.75618(12) 0.0316(5) Uani 1 1 d . . . . .
H29 H 0.330142 0.619125 0.795638 0.038 Uiso 1 1 calc R U . . .
C30 C 0.6090(3) 0.750000 0.4743(2) 0.0354(10) Uani 0.817(3) 2 d DS T P . .
H30 H 0.623583 0.750000 0.525012 0.042 Uiso 0.817(3) 2 calc R U P . .
C31 C 0.12648(18) 0.72877(16) 0.31293(11) 0.0431(17) Uani 0.3883(15) 1 d D . P
A -1
H31 H 0.126450 0.689050 0.312917 0.052 Uiso 0.3883(15) 1 calc R U P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Zn1 N1 2.0558(19) 7_575 ?
Zn1 N1 2.0558(19) . ?
Zn1 Cl1 2.1982(9) . ?
Zn1 Cl2 2.2379(10) . ?
Cl3 C30 1.741(4) . ?
Cl4 C30 1.753(2) . ?
Cl5 C31 1.742(2) . ?
Cl6 C31 1.745(2) . ?
Cl7 C31 1.740(2) . ?
P1 C7 1.846(3) . ?
P1 C13 1.849(3) . ?
P1 C1 1.849(2) . ?
Si1 C19 1.863(2) . ?
Si1 C6 1.872(2) . ?
Si1 C12 1.873(2) . ?
Si1 C18 1.877(2) . ?
N1 C27 1.334(3) . ?
N1 C28 1.344(3) . ?
C1 C2 1.386(3) . ?
C1 C6 1.405(3) . ?
C2 C3 1.395(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.380(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.394(3) . ?
C7 C12 1.412(3) . ?
C8 C9 1.384(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(3) . ?
C11 H11 0.9500 . ?
C13 C14 1.394(3) . ?
C13 C18 1.411(3) . ?
C14 C15 1.388(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.398(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C19 C24 1.391(3) . ?
C19 C20 1.401(3) . ?
C20 C21 1.382(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(3) . ?
C22 C25 1.483(3) . ?
C23 C24 1.387(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C29 1.391(3) . ?
C25 C26 1.391(3) . ?
C26 C27 1.371(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.368(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30 1.0000 . ?
C31 H31 1.0000 . ?

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
N1 Zn1 N1 97.88(10) 7_575 . ?
N1 Zn1 Cl1 109.98(5) 7_575 . ?
N1 Zn1 Cl1 109.98(5) . . ?
N1 Zn1 Cl2 107.07(6) 7_575 . ?
N1 Zn1 Cl2 107.07(6) . . ?
Cl1 Zn1 Cl2 122.11(4) . . ?
C7 P1 C13 99.16(11) . . ?
C7 P1 C1 98.87(10) . . ?
C13 P1 C1 98.46(11) . . ?
C19 Si1 C6 109.87(10) . . ?
C19 Si1 C12 118.81(10) . . ?
C6 Si1 C12 102.33(11) . . ?
C19 Si1 C18 119.24(10) . . ?
C6 Si1 C18 101.10(10) . . ?
C12 Si1 C18 102.89(10) . . ?
C27 N1 C28 116.67(19) . . ?
C27 N1 Zn1 120.50(15) . . ?
C28 N1 Zn1 122.17(15) . . ?
C2 C1 C6 120.3(2) . . ?
C2 C1 P1 119.59(19) . . ?
C6 C1 P1 120.07(17) . . ?
C1 C2 C3 119.9(2) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.1(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 118.9(2) . . ?
C5 C6 Si1 126.34(18) . . ?
C1 C6 Si1 114.79(17) . . ?
C8 C7 C12 120.5(2) . . ?
C8 C7 P1 117.77(19) . . ?
C12 C7 P1 121.68(17) . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.9(2) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.0(2) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C7 118.2(2) . . ?
C11 C12 Si1 128.71(18) . . ?
C7 C12 Si1 113.08(17) . . ?
C14 C13 C18 119.9(2) . . ?
C14 C13 P1 118.13(19) . . ?
C18 C13 P1 121.94(17) . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.1(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C13 118.9(2) . . ?
C17 C18 Si1 128.31(17) . . ?
C13 C18 Si1 112.74(17) . . ?
C24 C19 C20 116.9(2) . . ?
C24 C19 Si1 121.15(17) . . ?
C20 C19 Si1 121.29(17) . . ?
C21 C20 C19 121.3(2) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 121.3(2) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 117.7(2) . . ?
C23 C22 C25 121.1(2) . . ?
C21 C22 C25 121.3(2) . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C19 122.1(2) . . ?
C23 C24 H24 119.0 . . ?
C19 C24 H24 119.0 . . ?
C29 C25 C26 115.4(2) . . ?
C29 C25 C22 122.8(2) . . ?
C26 C25 C22 121.9(2) . . ?
C27 C26 C25 120.5(2) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
N1 C27 C26 123.5(2) . . ?
N1 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
N1 C28 C29 122.8(2) . . ?
N1 C28 H28 118.6 . . ?
C29 C28 H28 118.6 . . ?
C28 C29 C25 121.1(2) . . ?
C28 C29 H29 119.5 . . ?
C25 C29 H29 119.5 . . ?
Cl3 C30 Cl4 111.42(15) . . ?
Cl3 C30 Cl4 111.42(15) . 7_575 ?
Cl4 C30 Cl4 110.5(2) . 7_575 ?
Cl3 C30 H30 107.8 . . ?
Cl4 C30 H30 107.8 . . ?
Cl4 C30 H30 107.8 7_575 . ?
Cl7 C31 Cl5 109.60(17) . . ?
Cl7 C31 Cl6 112.72(18) . . ?
Cl5 C31 Cl6 110.77(16) . . ?
Cl7 C31 H31 107.9 . . ?
Cl5 C31 H31 107.9 . . ?
Cl6 C31 H31 107.9 . . ?

_refine_diff_density_max         1.032
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.070

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_13
_database_code_depnum_ccdc_archive 'CCDC 2155653'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen
Germany
;
_audit_update_record             
;
2022-03-01 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT201_13                  
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          6 Report
RESPONSE: Split positions were assigned for the atoms of 
the N1 pyridyl ring. A refinement of anisotropic displacement
parameters was attempted but led to unreasonable shapes and
sizes fopr the ADPs. We decided to constrain the isotropic
displacement parameters of all atoms of that pyridyl ring 
to the same value to avoid an interferrence of the
refinement of the occupation and the displacement parameters.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            13
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H40 Br6 Hg2 N2 P2 Si2 Zn'
_chemical_formula_sum            'C58 H40 Br6 Hg2 N2 P2 Si2 Zn'
_chemical_formula_weight         1829.05

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'
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'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.717(4)
_cell_length_b                   11.724(4)
_cell_length_c                   22.029(7)
_cell_angle_alpha                93.404(6)
_cell_angle_beta                 91.492(6)
_cell_angle_gamma                95.551(6)
_cell_volume                     2748.6(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2953
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      18.78

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.210
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    10.509
_shelx_estimated_absorpt_T_min   0.228
_shelx_estimated_absorpt_T_max   0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4650
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87578
_diffrn_reflns_av_unetI/netI     0.1135
_diffrn_reflns_av_R_equivalents  0.1672
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         0.926
_diffrn_reflns_theta_max         28.550
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13909
_reflns_number_gt                8438
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_so1lution   'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13909
_refine_ls_number_parameters     658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1185
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1466
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Hg1 Hg 0.16879(4) -0.50566(4) 1.21268(2) 0.03410(12) Uani 1 1 d . . . . .
Hg2 Hg 0.49146(4) 1.31905(3) 0.21325(2) 0.02842(11) Uani 1 1 d . . . . .
Br1 Br 0.03198(11) 0.13359(9) 0.56324(5) 0.0365(3) Uani 1 1 d . . . . .
Br2 Br -0.04296(10) 0.41861(9) 0.66157(5) 0.0355(3) Uani 1 1 d . . . . .
Br3 Br 0.01469(10) -0.67479(9) 1.22768(5) 0.0362(3) Uani 1 1 d . . . . .
Br4 Br 0.38134(9) -0.49326(8) 1.27810(5) 0.0296(2) Uani 1 1 d . . . . .
Br5 Br 0.67631(11) 1.44243(12) 0.17726(6) 0.0549(4) Uani 1 1 d . . . . .
Br6 Br 0.30919(10) 1.28573(9) 0.13150(5) 0.0371(3) Uani 1 1 d . . . . .
Zn1 Zn 0.10484(10) 0.28711(9) 0.63274(5) 0.0208(2) Uani 1 1 d . . . . .
P1 P 0.1716(2) -0.3560(2) 1.14018(11) 0.0184(5) Uani 1 1 d . . . . .
P2 P 0.4969(2) 1.1672(2) 0.28351(11) 0.0191(5) Uani 1 1 d . . . . .
Si1 Si 0.1633(2) -0.1817(2) 1.04453(11) 0.0171(5) Uani 1 1 d . . . . .
Si2 Si 0.4969(2) 0.9841(2) 0.37444(12) 0.0200(6) Uani 1 1 d . . . . .
N1 N 0.1600(7) 0.2155(6) 0.7104(3) 0.0219(17) Uani 1 1 d . . . . .
N2 N 0.2359(7) 0.3851(7) 0.5868(4) 0.0263(19) Uani 1 1 d . . . . .
C1 C 0.3060(8) -0.3471(7) 1.0906(4) 0.0183(19) Uani 1 1 d . . . . .
C2 C 0.4066(8) -0.4106(7) 1.0979(4) 0.021(2) Uani 1 1 d . . . . .
H2 H 0.408141 -0.463260 1.129019 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5054(9) -0.3961(8) 1.0588(5) 0.028(2) Uani 1 1 d . . . . .
H3 H 0.574645 -0.440203 1.063062 0.033 Uiso 1 1 calc R U . . .
C4 C 0.5052(10) -0.3197(8) 1.0144(4) 0.027(2) Uani 1 1 d . . . . .
H4 H 0.573871 -0.311161 0.988050 0.032 Uiso 1 1 calc R U . . .
C5 C 0.4048(9) -0.2546(7) 1.0076(4) 0.022(2) Uani 1 1 d . . . . .
H5 H 0.404912 -0.201966 0.976450 0.026 Uiso 1 1 calc R U . . .
C6 C 0.3039(8) -0.2657(7) 1.0461(4) 0.0162(18) Uani 1 1 d . . . . .
C7 C 0.1667(8) -0.2063(7) 1.1689(4) 0.0191(19) Uani 1 1 d . . . . .
C8 C 0.1633(8) -0.1776(8) 1.2310(4) 0.020(2) Uani 1 1 d . . . . .
H8 H 0.169043 -0.234488 1.259631 0.025 Uiso 1 1 calc R U . . .
C9 C 0.1517(8) -0.0659(8) 1.2502(4) 0.024(2) Uani 1 1 d . . . . .
H9 H 0.147182 -0.045919 1.292441 0.029 Uiso 1 1 calc R U . . .
C10 C 0.1463(8) 0.0184(8) 1.2090(4) 0.021(2) Uani 1 1 d . . . . .
H10 H 0.139557 0.095761 1.222839 0.025 Uiso 1 1 calc R U . . .
C11 C 0.1507(8) -0.0111(7) 1.1477(4) 0.0191(19) Uani 1 1 d . . . . .
H11 H 0.147092 0.047229 1.119753 0.023 Uiso 1 1 calc R U . . .
C12 C 0.1603(8) -0.1232(7) 1.1253(4) 0.020(2) Uani 1 1 d . . . . .
C13 C 0.0374(8) -0.3783(8) 1.0861(4) 0.020(2) Uani 1 1 d . . . . .
C14 C -0.0529(8) -0.4697(7) 1.0906(4) 0.019(2) Uani 1 1 d . . . . .
H14 H -0.045694 -0.521920 1.121522 0.023 Uiso 1 1 calc R U . . .
C15 C -0.1549(8) -0.4844(8) 1.0491(4) 0.022(2) Uani 1 1 d . . . . .
H15 H -0.216986 -0.547533 1.051234 0.026 Uiso 1 1 calc R U . . .
C16 C -0.1650(8) -0.4068(7) 1.0049(4) 0.020(2) Uani 1 1 d . . . . .
H16 H -0.234462 -0.416364 0.976801 0.024 Uiso 1 1 calc R U . . .
C17 C -0.0732(8) -0.3136(8) 1.0014(4) 0.0192(19) Uani 1 1 d . . . . .
H17 H -0.081493 -0.260637 0.970854 0.023 Uiso 1 1 calc R U . . .
C18 C 0.0287(8) -0.2978(7) 1.0415(4) 0.0168(19) Uani 1 1 d . . . . .
C19 C 0.1681(8) -0.0882(7) 0.9798(4) 0.0164(18) Uani 1 1 d . . . . .
C20 C 0.2107(8) 0.0297(8) 0.9814(4) 0.0193(19) Uani 1 1 d . . . . .
H20 H 0.236983 0.068638 1.019304 0.023 Uiso 1 1 calc R U . . .
C21 C 0.2154(8) 0.0890(7) 0.9304(4) 0.020(2) Uani 1 1 d . . . . .
H21 H 0.242752 0.168743 0.933505 0.023 Uiso 1 1 calc R U . . .
C22 C 0.1805(8) 0.0349(7) 0.8733(4) 0.0169(19) Uani 1 1 d . . . . .
C23 C 0.1436(9) -0.0830(8) 0.8690(4) 0.024(2) Uani 1 1 d . . . . .
H23 H 0.122317 -0.121986 0.830512 0.028 Uiso 1 1 calc R U . . .
C24 C 0.1384(8) -0.1424(8) 0.9220(4) 0.022(2) Uani 1 1 d . . . . .
H24 H 0.113915 -0.222678 0.918823 0.026 Uiso 1 1 calc R U . . .
C25 C 0.1801(8) 0.1006(7) 0.8171(4) 0.0180(19) Uani 1 1 d . . . . .
C26 C 0.1690(8) 0.2170(7) 0.8185(4) 0.0184(19) Uani 1 1 d . . . . .
H26 H 0.167728 0.259922 0.856410 0.022 Uiso 1 1 calc R U . . .
C27 C 0.1596(8) 0.2710(8) 0.7649(4) 0.025(2) Uani 1 1 d . . . . .
H27 H 0.152515 0.351324 0.766885 0.030 Uiso 1 1 calc R U . . .
C28 C 0.1757(8) 0.1038(8) 0.7078(4) 0.023(2) Uani 1 1 d . . . . .
H28 H 0.180234 0.063939 0.669171 0.028 Uiso 1 1 calc R U . . .
C29 C 0.1855(8) 0.0447(7) 0.7598(4) 0.0188(19) Uani 1 1 d . . . . .
H29 H 0.196021 -0.034891 0.756406 0.023 Uiso 1 1 calc R U . . .
C30 C 0.4986(8) 1.0220(8) 0.2503(4) 0.020(2) Uani 1 1 d . . . . .
C31 C 0.4966(8) 0.9956(8) 0.1881(4) 0.024(2) Uani 1 1 d . . . . .
H31 H 0.490157 1.053571 0.160153 0.029 Uiso 1 1 calc R U . . .
C32 C 0.5044(9) 0.8812(9) 0.1675(5) 0.034(3) Uani 1 1 d . . . . .
H32 H 0.505671 0.861726 0.125088 0.041 Uiso 1 1 calc R U . . .
C33 C 0.5104(9) 0.7963(9) 0.2082(5) 0.033(3) Uani 1 1 d . . . . .
H33 H 0.518076 0.719533 0.193587 0.040 Uiso 1 1 calc R U . . .
C34 C 0.5053(8) 0.8220(8) 0.2690(5) 0.024(2) Uani 1 1 d . . . . .
H34 H 0.505400 0.762221 0.296280 0.029 Uiso 1 1 calc R U . . .
C35 C 0.4999(8) 0.9341(8) 0.2918(4) 0.022(2) Uani 1 1 d . . . . .
C36 C 0.3632(8) 1.1559(7) 0.3330(4) 0.0153(18) Uani 1 1 d . . . . .
C37 C 0.2666(9) 1.2252(9) 0.3271(4) 0.029(2) Uani 1 1 d . . . . .
H37 H 0.269695 1.281030 0.297475 0.034 Uiso 1 1 calc R U . . .
C38 C 0.1660(9) 1.2122(9) 0.3646(5) 0.032(2) Uani 1 1 d . . . . .
H38 H 0.100497 1.260839 0.361454 0.039 Uiso 1 1 calc R U . . .
C39 C 0.1592(9) 1.1301(9) 0.4062(4) 0.030(2) Uani 1 1 d . . . . .
H39 H 0.089312 1.121853 0.431732 0.036 Uiso 1 1 calc R U . . .
C40 C 0.2553(9) 1.0581(9) 0.4111(4) 0.026(2) Uani 1 1 d . . . . .
H40 H 0.249040 0.999596 0.439237 0.032 Uiso 1 1 calc R U . . .
C41 C 0.3580(8) 1.0713(7) 0.3758(4) 0.0166(18) Uani 1 1 d . . . . .
C42 C 0.6331(8) 1.1787(7) 0.3366(4) 0.0187(19) Uani 1 1 d . . . . .
C43 C 0.7275(9) 1.2656(8) 0.3330(5) 0.026(2) Uani 1 1 d . . . . .
H43 H 0.724880 1.319070 0.302393 0.032 Uiso 1 1 calc R U . . .
C44 C 0.8267(9) 1.2736(8) 0.3752(5) 0.027(2) Uani 1 1 d . . . . .
H44 H 0.893560 1.332426 0.372914 0.033 Uiso 1 1 calc R U . . .
C45 C 0.8300(8) 1.1980(8) 0.4202(4) 0.023(2) Uani 1 1 d . . . . .
H45 H 0.897869 1.205931 0.449171 0.027 Uiso 1 1 calc R U . . .
C46 C 0.7353(8) 1.1103(8) 0.4236(4) 0.022(2) Uani 1 1 d . . . . .
H46 H 0.739032 1.058117 0.454811 0.026 Uiso 1 1 calc R U . . .
C47 C 0.6332(8) 1.0970(7) 0.3815(4) 0.0186(19) Uani 1 1 d . . . . .
C48 C 0.4726(9) 0.8612(8) 0.4226(4) 0.025(2) Uani 1 1 d . . . . .
C49 C 0.3574(10) 0.7959(9) 0.4102(5) 0.036(3) Uani 1 1 d . . . . .
H49 H 0.301361 0.819489 0.380366 0.043 Uiso 1 1 calc R U . . .
C50 C 0.3227(10) 0.6973(9) 0.4404(5) 0.038(3) Uani 1 1 d . . . . .
H50 H 0.245234 0.653317 0.429727 0.045 Uiso 1 1 calc R U . . .
C51 C 0.3990(9) 0.6626(8) 0.4856(4) 0.023(2) Uani 1 1 d . . . . .
C52 C 0.5117(9) 0.7280(8) 0.4979(4) 0.025(2) Uani 1 1 d . . . . .
H52 H 0.566280 0.706208 0.528935 0.030 Uiso 1 1 calc R U . . .
C53 C 0.5485(9) 0.8241(8) 0.4670(4) 0.025(2) Uani 1 1 d . . . . .
H53 H 0.627968 0.865334 0.476664 0.030 Uiso 1 1 calc R U . . .
C54 C 0.3518(9) 0.5606(8) 0.5188(4) 0.022(2) Uani 1 1 d . . . . .
C55 C 0.2594(11) 0.4803(9) 0.4939(5) 0.038(3) Uani 1 1 d . . . . .
H55 H 0.236381 0.481475 0.452044 0.045 Uiso 1 1 calc R U . . .
C56 C 0.2006(11) 0.3996(10) 0.5277(5) 0.039(3) Uani 1 1 d . . . . .
H56 H 0.131897 0.350928 0.509627 0.047 Uiso 1 1 calc R U . . .
C57 C 0.3331(9) 0.4553(8) 0.6092(4) 0.027(2) Uani 1 1 d . . . . .
H57 H 0.362980 0.445108 0.649269 0.032 Uiso 1 1 calc R U . . .
C58 C 0.3939(9) 0.5428(8) 0.5778(5) 0.028(2) Uani 1 1 d . . . . .
H58 H 0.463412 0.589878 0.596231 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Hg1 P1 2.441(2) . ?
Hg1 Br3 2.4982(13) . ?
Hg1 Br4 2.6509(13) . ?
Hg2 P2 2.431(2) . ?
Hg2 Br5 2.5117(13) . ?
Hg2 Br6 2.6071(13) . ?
Hg2 Br4 2.9142(13) 1_574 ?
Br1 Zn1 2.3519(16) . ?
Br2 Zn1 2.3871(16) . ?
Zn1 N1 2.048(8) . ?
Zn1 N2 2.054(8) . ?
P1 C1 1.828(9) . ?
P1 C13 1.833(9) . ?
P1 C7 1.835(9) . ?
P2 C30 1.815(9) . ?
P2 C36 1.823(8) . ?
P2 C42 1.835(9) . ?
Si1 C19 1.848(9) . ?
Si1 C12 1.871(10) . ?
Si1 C6 1.878(9) . ?
Si1 C18 1.883(9) . ?
Si2 C48 1.842(9) . ?
Si2 C47 1.871(10) . ?
Si2 C35 1.881(9) . ?
Si2 C41 1.886(9) . ?
N1 C27 1.331(12) . ?
N1 C28 1.335(11) . ?
N2 C57 1.329(12) . ?
N2 C56 1.370(13) . ?
C1 C2 1.381(12) . ?
C1 C6 1.410(12) . ?
C2 C3 1.386(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.366(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(12) . ?
C5 H5 0.9500 . ?
C7 C8 1.392(12) . ?
C7 C12 1.412(12) . ?
C8 C9 1.370(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.385(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(12) . ?
C11 H11 0.9500 . ?
C13 C14 1.383(12) . ?
C13 C18 1.409(12) . ?
C14 C15 1.398(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(12) . ?
C17 H17 0.9500 . ?
C19 C24 1.404(12) . ?
C19 C20 1.412(12) . ?
C20 C21 1.355(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(12) . ?
C22 C25 1.496(12) . ?
C23 C24 1.395(12) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.380(12) . ?
C25 C29 1.394(12) . ?
C26 C27 1.380(13) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.380(12) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.385(13) . ?
C30 C35 1.419(12) . ?
C31 C32 1.401(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.358(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(12) . ?
C34 H34 0.9500 . ?
C36 C37 1.384(12) . ?
C36 C41 1.407(12) . ?
C37 C38 1.378(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.366(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.399(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.366(12) . ?
C40 H40 0.9500 . ?
C42 C43 1.372(13) . ?
C42 C47 1.416(12) . ?
C43 C44 1.387(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.369(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.380(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.406(12) . ?
C46 H46 0.9500 . ?
C48 C53 1.373(13) . ?
C48 C49 1.400(13) . ?
C49 C50 1.393(14) . ?
C49 H49 0.9500 . ?
C50 C51 1.377(13) . ?
C50 H50 0.9500 . ?
C51 C52 1.379(13) . ?
C51 C54 1.492(12) . ?
C52 C53 1.381(13) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.377(13) . ?
C54 C58 1.399(13) . ?
C55 C56 1.357(14) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.390(13) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?

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 Hg1 Br3 131.79(7) . . ?
P1 Hg1 Br4 111.84(6) . . ?
Br3 Hg1 Br4 116.02(4) . . ?
P2 Hg2 Br5 126.68(7) . . ?
P2 Hg2 Br6 114.35(7) . . ?
Br5 Hg2 Br6 112.16(5) . . ?
P2 Hg2 Br4 106.37(7) . 1_574 ?
Br5 Hg2 Br4 95.18(5) . 1_574 ?
Br6 Hg2 Br4 93.55(4) . 1_574 ?
Hg1 Br4 Hg2 97.58(4) . 1_536 ?
N1 Zn1 N2 118.9(3) . . ?
N1 Zn1 Br1 106.5(2) . . ?
N2 Zn1 Br1 105.0(2) . . ?
N1 Zn1 Br2 106.9(2) . . ?
N2 Zn1 Br2 103.5(2) . . ?
Br1 Zn1 Br2 116.58(6) . . ?
C1 P1 C13 103.0(4) . . ?
C1 P1 C7 102.8(4) . . ?
C13 P1 C7 102.7(4) . . ?
C1 P1 Hg1 115.3(3) . . ?
C13 P1 Hg1 112.1(3) . . ?
C7 P1 Hg1 119.0(3) . . ?
C30 P2 C36 103.3(4) . . ?
C30 P2 C42 101.6(4) . . ?
C36 P2 C42 103.7(4) . . ?
C30 P2 Hg2 116.8(3) . . ?
C36 P2 Hg2 113.6(3) . . ?
C42 P2 Hg2 116.0(3) . . ?
C19 Si1 C12 122.3(4) . . ?
C19 Si1 C6 110.9(4) . . ?
C12 Si1 C6 102.0(4) . . ?
C19 Si1 C18 115.1(4) . . ?
C12 Si1 C18 101.5(4) . . ?
C6 Si1 C18 102.6(4) . . ?
C48 Si2 C47 125.4(4) . . ?
C48 Si2 C35 110.9(4) . . ?
C47 Si2 C35 101.7(4) . . ?
C48 Si2 C41 111.2(4) . . ?
C47 Si2 C41 102.7(4) . . ?
C35 Si2 C41 102.2(4) . . ?
C27 N1 C28 118.4(8) . . ?
C27 N1 Zn1 121.9(6) . . ?
C28 N1 Zn1 118.7(6) . . ?
C57 N2 C56 115.5(9) . . ?
C57 N2 Zn1 128.7(7) . . ?
C56 N2 Zn1 113.8(7) . . ?
C2 C1 C6 121.6(9) . . ?
C2 C1 P1 122.8(7) . . ?
C6 C1 P1 115.5(6) . . ?
C1 C2 C3 118.6(9) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 121.3(9) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.1(9) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.6(9) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 117.8(8) . . ?
C5 C6 Si1 126.0(7) . . ?
C1 C6 Si1 116.2(6) . . ?
C8 C7 C12 121.8(8) . . ?
C8 C7 P1 120.9(7) . . ?
C12 C7 P1 117.3(7) . . ?
C9 C8 C7 118.9(9) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 121.1(9) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 119.3(9) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 122.3(9) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C7 116.5(8) . . ?
C11 C12 Si1 129.1(7) . . ?
C7 C12 Si1 114.4(7) . . ?
C14 C13 C18 122.0(8) . . ?
C14 C13 P1 120.4(7) . . ?
C18 C13 P1 117.6(7) . . ?
C13 C14 C15 119.3(8) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 119.6(9) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.4(8) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 121.0(9) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C13 117.7(8) . . ?
C17 C18 Si1 128.3(7) . . ?
C13 C18 Si1 114.0(6) . . ?
C24 C19 C20 116.2(8) . . ?
C24 C19 Si1 116.6(6) . . ?
C20 C19 Si1 126.9(7) . . ?
C21 C20 C19 121.9(9) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 121.2(8) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 119.1(8) . . ?
C23 C22 C25 119.3(8) . . ?
C21 C22 C25 121.6(8) . . ?
C24 C23 C22 118.9(9) . . ?
C24 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
C23 C24 C19 122.5(8) . . ?
C23 C24 H24 118.7 . . ?
C19 C24 H24 118.7 . . ?
C26 C25 C29 116.3(8) . . ?
C26 C25 C22 122.8(8) . . ?
C29 C25 C22 120.8(8) . . ?
C27 C26 C25 120.0(9) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
N1 C27 C26 122.8(9) . . ?
N1 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
N1 C28 C29 121.5(9) . . ?
N1 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C25 120.8(8) . . ?
C28 C29 H29 119.6 . . ?
C25 C29 H29 119.6 . . ?
C31 C30 C35 120.7(9) . . ?
C31 C30 P2 123.2(7) . . ?
C35 C30 P2 116.2(7) . . ?
C30 C31 C32 118.3(9) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
C33 C32 C31 120.8(10) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 120.4(10) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 121.0(10) . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C30 118.6(9) . . ?
C34 C35 Si2 126.1(7) . . ?
C30 C35 Si2 115.2(7) . . ?
C37 C36 C41 120.7(8) . . ?
C37 C36 P2 121.1(7) . . ?
C41 C36 P2 118.1(6) . . ?
C38 C37 C36 119.2(10) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C39 C38 C37 120.8(10) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 120.0(9) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C41 C40 C39 120.5(9) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C36 118.7(8) . . ?
C40 C41 Si2 127.7(7) . . ?
C36 C41 Si2 113.5(6) . . ?
C43 C42 C47 122.6(8) . . ?
C43 C42 P2 120.2(7) . . ?
C47 C42 P2 117.1(7) . . ?
C42 C43 C44 118.4(9) . . ?
C42 C43 H43 120.8 . . ?
C44 C43 H43 120.8 . . ?
C45 C44 C43 121.1(9) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 120.4(9) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C47 120.9(9) . . ?
C45 C46 H46 119.5 . . ?
C47 C46 H46 119.5 . . ?
C46 C47 C42 116.4(8) . . ?
C46 C47 Si2 129.4(7) . . ?
C42 C47 Si2 114.1(6) . . ?
C53 C48 C49 116.4(9) . . ?
C53 C48 Si2 130.7(8) . . ?
C49 C48 Si2 112.8(7) . . ?
C50 C49 C48 121.8(10) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C51 C50 C49 120.9(10) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C52 116.8(9) . . ?
C50 C51 C54 117.9(9) . . ?
C52 C51 C54 125.2(9) . . ?
C51 C52 C53 122.6(9) . . ?
C51 C52 H52 118.7 . . ?
C53 C52 H52 118.7 . . ?
C48 C53 C52 121.3(9) . . ?
C48 C53 H53 119.3 . . ?
C52 C53 H53 119.3 . . ?
C55 C54 C58 115.7(9) . . ?
C55 C54 C51 121.6(9) . . ?
C58 C54 C51 122.6(9) . . ?
C56 C55 C54 121.6(10) . . ?
C56 C55 H55 119.2 . . ?
C54 C55 H55 119.2 . . ?
C55 C56 N2 122.9(10) . . ?
C55 C56 H56 118.6 . . ?
N2 C56 H56 118.6 . . ?
N2 C57 C58 124.3(9) . . ?
N2 C57 H57 117.8 . . ?
C58 C57 H57 117.8 . . ?
C57 C58 C54 119.3(9) . . ?
C57 C58 H58 120.3 . . ?
C54 C58 H58 120.3 . . ?

_refine_diff_density_max         2.622
_refine_diff_density_min         -1.987
_refine_diff_density_rms         0.253

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_10a
_database_code_depnum_ccdc_archive 'CCDC 2155651'
loop_
_audit_author_name
_audit_author_address
'Hans Gildenast'
;RWTH Aachen
Germany
;
_audit_update_record             
;
2022-04-13 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            10a
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

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'

_cell_length_a                   22.338(5)
_cell_length_b                   11.733(3)
_cell_length_c                   24.598(6)
_cell_angle_alpha                90
_cell_angle_beta                 105.717(4)
_cell_angle_gamma                90
_cell_volume                     6206(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6551
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      30.52

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_F_000             3328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    5.661
_shelx_estimated_absorpt_T_min   0.413
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5460
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  multilayer-optics
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93492
_diffrn_reflns_av_unetI/netI     0.0934
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.441
_diffrn_reflns_theta_max         30.612
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18432
_reflns_number_gt                11936
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT-PLUS (Bruker, 2009)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL2018
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0465P)²+18.5652P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18432
_refine_ls_number_parameters     642
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0595
_refine_ls_wR_factor_ref         0.1403
_refine_ls_wR_factor_gt          0.1210
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

# SQUEEZE RESULTS (Version =  20221)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 '
# Missing Reflections Below sin(th)/lambda = 0.25
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
_platon_squeeze_void_probe_radius 1.20
_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
;

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_
_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 . . ?

_refine_diff_density_max         2.129
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.210



