# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_PH140
_database_code_depnum_ccdc_archive 'CCDC 2223995'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H110 Br N P2 Pt Si'
_chemical_formula_weight         1666.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.3886 5.5592 '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                   12.5070(2)
_cell_length_b                   18.5677(4)
_cell_length_c                   19.0009(4)
_cell_angle_alpha                79.425(2)
_cell_angle_beta                 76.139(2)
_cell_angle_gamma                88.150(2)
_cell_volume                     4210.94(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    91502
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      64.45

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             1724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.058
_shelx_estimated_absorpt_T_min   0.609
_shelx_estimated_absorpt_T_max   0.838
_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.
;
_exptl_absorpt_correction_T_min  0.4965
_exptl_absorpt_correction_T_max  0.5821
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.34143
_diffrn_radiation_type           GaK\a
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 EIGER4M
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 13.33

_diffrn_source                   'Metaljet D2'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           70
_diffrn_source_current           3.57
_diffrn_source_power             0.250
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1546 frames, detector distance = 80 mm
;
_diffrn_reflns_number            45663
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.106
_diffrn_reflns_theta_max         59.999
_diffrn_reflns_theta_full        53.597
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             18499
_reflns_number_gt                17877
_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 1.31.175.0 (STOE, 2021)
;
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_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)+(0.0372P)²+9.1950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         18499
_refine_ls_number_parameters     1054
_refine_ls_number_restraints     564
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.040
_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
Pt1 Pt 0.69579(2) 0.71954(2) 0.67395(2) 0.01893(4) Uani 1 1 d . . . . .
Br1 Br 0.71055(3) 0.54690(2) 0.59579(2) 0.02782(7) Uani 1 1 d . . . . .
P1 P 0.57934(6) 0.74906(4) 0.59480(4) 0.02006(13) Uani 1 1 d . . . . .
P2 P 0.79985(5) 0.82857(4) 0.65418(4) 0.02034(13) Uani 1 1 d . . . . .
Si1 Si 0.68527(6) 0.59334(4) 0.70204(4) 0.01931(13) Uani 1 1 d . . . . .
N1 N 0.57914(18) 0.53810(11) 0.76833(12) 0.0181(4) Uani 1 1 d . . . . .
C1 C 0.7987(2) 0.66872(15) 0.74382(16) 0.0242(5) Uani 1 1 d . . . . .
H1A H 0.870491 0.694844 0.730788 0.029 Uiso 1 1 calc R U . . .
H1B H 0.763159 0.670223 0.796016 0.029 Uiso 1 1 calc R U . . .
C2 C 0.8160(2) 0.58771(16) 0.73234(17) 0.0273(6) Uani 1 1 d . . . . .
H2A H 0.813781 0.552078 0.778345 0.033 Uiso 1 1 calc R U . . .
H2B H 0.881702 0.580540 0.693343 0.033 Uiso 1 1 calc R U . . .
C3 C 0.5629(2) 0.46464(14) 0.75915(14) 0.0183(5) Uani 1 1 d . . . . .
C4 C 0.6380(2) 0.40726(14) 0.75375(15) 0.0210(5) Uani 1 1 d . . . . .
C5 C 0.5984(2) 0.34072(15) 0.74606(16) 0.0243(5) Uani 1 1 d . . . . .
H5 H 0.648597 0.301383 0.741720 0.029 Uiso 1 1 calc R U . . .
C6 C 0.4891(2) 0.32772(14) 0.74428(15) 0.0225(5) Uani 1 1 d . . . . .
C7 C 0.4158(2) 0.38567(14) 0.75038(14) 0.0210(5) Uani 1 1 d . . . . .
H7 H 0.341290 0.379318 0.748944 0.025 Uiso 1 1 calc R U . . .
C8 C 0.4527(2) 0.45312(14) 0.75863(14) 0.0183(5) Uani 1 1 d . . . . .
C9 C 0.3941(2) 0.51958(14) 0.77303(14) 0.0186(5) Uani 1 1 d . . . . .
C10 C 0.2842(2) 0.53910(14) 0.77814(14) 0.0202(5) Uani 1 1 d . . . . .
H10 H 0.233321 0.505974 0.770746 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2498(2) 0.60736(15) 0.79414(15) 0.0211(5) Uani 1 1 d . . . . .
C12 C 0.3250(2) 0.65060(14) 0.81307(15) 0.0208(5) Uani 1 1 d . . . . .
H12 H 0.299668 0.695406 0.828194 0.025 Uiso 1 1 calc R U . . .
C13 C 0.4349(2) 0.63190(14) 0.81106(14) 0.0191(5) Uani 1 1 d . . . . .
C14 C 0.4705(2) 0.56766(14) 0.78349(14) 0.0174(5) Uani 1 1 d . . . . .
C15 C 0.7544(2) 0.40838(14) 0.76141(15) 0.0220(5) Uani 1 1 d . . . . .
C16 C 0.7751(3) 0.39424(16) 0.83134(17) 0.0279(6) Uani 1 1 d . . . . .
H16 H 0.715349 0.391114 0.873468 0.034 Uiso 1 1 calc R U . . .
C17 C 0.8820(3) 0.38461(16) 0.84061(18) 0.0296(6) Uani 1 1 d . . . . .
C18 C 0.9687(3) 0.39203(17) 0.77743(18) 0.0309(6) Uani 1 1 d . . . . .
H18 H 1.042134 0.386720 0.783151 0.037 Uiso 1 1 calc R U . . .
C19 C 0.9512(2) 0.40692(16) 0.70652(17) 0.0267(6) Uani 1 1 d . . . . .
C20 C 0.8418(2) 0.41376(15) 0.69959(16) 0.0241(5) Uani 1 1 d . . . . .
H20 H 0.827290 0.422196 0.651916 0.029 Uiso 1 1 calc R U . . .
C21 C 0.9037(5) 0.3641(3) 0.9173(4) 0.0378(8) Uani 0.723(6) 1 d D U P A 1
C22 C 0.8539(5) 0.4216(3) 0.9634(3) 0.0432(12) Uani 0.723(6) 1 d D U P A 1
H22A H 0.889406 0.469209 0.940477 0.065 Uiso 0.723(6) 1 calc R U P A 1
H22B H 0.865677 0.407328 1.013216 0.065 Uiso 0.723(6) 1 calc R U P A 1
H22C H 0.774738 0.425046 0.966049 0.065 Uiso 0.723(6) 1 calc R U P A 1
C23 C 1.0253(4) 0.3570(3) 0.9174(3) 0.0458(12) Uani 0.723(6) 1 d D U P A 1
H23A H 1.058651 0.320214 0.888077 0.069 Uiso 0.723(6) 1 calc R U P A 1
H23B H 1.032914 0.341895 0.968128 0.069 Uiso 0.723(6) 1 calc R U P A 1
H23C H 1.062651 0.404352 0.896016 0.069 Uiso 0.723(6) 1 calc R U P A 1
C24 C 0.8459(5) 0.2897(3) 0.9541(3) 0.0463(13) Uani 0.723(6) 1 d D U P A 1
H24A H 0.766488 0.294336 0.957964 0.069 Uiso 0.723(6) 1 calc R U P A 1
H24B H 0.859224 0.274930 1.003450 0.069 Uiso 0.723(6) 1 calc R U P A 1
H24C H 0.875236 0.252514 0.924199 0.069 Uiso 0.723(6) 1 calc R U P A 1
C21B C 0.8964(11) 0.3594(7) 0.9219(9) 0.0378(8) Uani 0.277(6) 1 d D U P A 2
C22B C 0.7888(11) 0.3558(9) 0.9813(8) 0.055(3) Uani 0.277(6) 1 d D U P A 2
H22D H 0.758083 0.405010 0.981156 0.083 Uiso 0.277(6) 1 calc R U P A 2
H22E H 0.803339 0.336532 1.029701 0.083 Uiso 0.277(6) 1 calc R U P A 2
H22F H 0.736054 0.323453 0.971242 0.083 Uiso 0.277(6) 1 calc R U P A 2
C23B C 0.9745(12) 0.4130(8) 0.9364(8) 0.050(3) Uani 0.277(6) 1 d D U P A 2
H23D H 1.043451 0.416680 0.898220 0.075 Uiso 0.277(6) 1 calc R U P A 2
H23E H 0.990087 0.395578 0.984829 0.075 Uiso 0.277(6) 1 calc R U P A 2
H23F H 0.940419 0.461326 0.935612 0.075 Uiso 0.277(6) 1 calc R U P A 2
C24B C 0.9494(14) 0.2827(7) 0.9272(8) 0.057(3) Uani 0.277(6) 1 d D U P A 2
H24D H 0.901177 0.247973 0.916115 0.085 Uiso 0.277(6) 1 calc R U P A 2
H24E H 0.959785 0.266190 0.977096 0.085 Uiso 0.277(6) 1 calc R U P A 2
H24F H 1.020997 0.285459 0.891610 0.085 Uiso 0.277(6) 1 calc R U P A 2
C25 C 1.0450(3) 0.41586(18) 0.63641(19) 0.0325(7) Uani 1 1 d . . . . .
C26 C 1.0470(3) 0.4953(2) 0.5946(2) 0.0415(8) Uani 1 1 d . . . . .
H26A H 1.103983 0.500696 0.548415 0.062 Uiso 1 1 calc R U . . .
H26B H 1.063130 0.528813 0.625082 0.062 Uiso 1 1 calc R U . . .
H26C H 0.975048 0.506991 0.583602 0.062 Uiso 1 1 calc R U . . .
C27 C 1.1570(3) 0.3986(3) 0.6523(3) 0.0576(11) Uani 1 1 d . . . . .
H27A H 1.213228 0.403993 0.605759 0.086 Uiso 1 1 calc R U . . .
H27B H 1.156708 0.348212 0.679130 0.086 Uiso 1 1 calc R U . . .
H27C H 1.173579 0.432532 0.682280 0.086 Uiso 1 1 calc R U . . .
C28 C 1.0242(3) 0.3651(2) 0.5859(2) 0.0485(10) Uani 1 1 d . . . . .
H28A H 0.954901 0.378332 0.571492 0.073 Uiso 1 1 calc R U . . .
H28B H 1.019361 0.314206 0.612071 0.073 Uiso 1 1 calc R U . . .
H28C H 1.084888 0.370202 0.541676 0.073 Uiso 1 1 calc R U . . .
C29 C 0.4545(3) 0.25002(15) 0.74125(17) 0.0276(6) Uani 1 1 d . . . . .
C30 C 0.5326(3) 0.22099(18) 0.6770(2) 0.0375(7) Uani 1 1 d . . . . .
H30A H 0.532715 0.254426 0.630625 0.056 Uiso 1 1 calc R U . . .
H30B H 0.507496 0.172256 0.674532 0.056 Uiso 1 1 calc R U . . .
H30C H 0.607335 0.217800 0.684931 0.056 Uiso 1 1 calc R U . . .
C31 C 0.3376(3) 0.24800(18) 0.7308(2) 0.0404(8) Uani 1 1 d . . . . .
H31A H 0.332542 0.281718 0.685599 0.061 Uiso 1 1 calc R U . . .
H31B H 0.285915 0.262840 0.773085 0.061 Uiso 1 1 calc R U . . .
H31C H 0.319339 0.198145 0.727044 0.061 Uiso 1 1 calc R U . . .
C32 C 0.4613(4) 0.19889(18) 0.8133(2) 0.0430(8) Uani 1 1 d . . . . .
H32A H 0.443658 0.148591 0.810590 0.064 Uiso 1 1 calc R U . . .
H32B H 0.408566 0.214547 0.854712 0.064 Uiso 1 1 calc R U . . .
H32C H 0.535964 0.200917 0.820708 0.064 Uiso 1 1 calc R U . . .
C33 C 0.1342(3) 0.6340(2) 0.7910(2) 0.0249(6) Uani 0.907(5) 1 d D U P B 1
C34 C 0.0480(3) 0.5756(2) 0.8329(2) 0.0357(8) Uani 0.907(5) 1 d D U P B 1
H34A H -0.025704 0.594872 0.832295 0.054 Uiso 0.907(5) 1 calc R U P B 1
H34B H 0.054652 0.562132 0.884044 0.054 Uiso 0.907(5) 1 calc R U P B 1
H34C H 0.059595 0.532243 0.809522 0.054 Uiso 0.907(5) 1 calc R U P B 1
C35 C 0.1041(3) 0.7043(2) 0.8221(3) 0.0388(9) Uani 0.907(5) 1 d D U P B 1
H35A H 0.155834 0.743566 0.793725 0.058 Uiso 0.907(5) 1 calc R U P B 1
H35B H 0.108183 0.695841 0.873820 0.058 Uiso 0.907(5) 1 calc R U P B 1
H35C H 0.029123 0.718404 0.818645 0.058 Uiso 0.907(5) 1 calc R U P B 1
C36 C 0.1291(3) 0.6499(2) 0.7098(2) 0.0387(9) Uani 0.907(5) 1 d D U P B 1
H36A H 0.182927 0.688349 0.682549 0.058 Uiso 0.907(5) 1 calc R U P B 1
H36B H 0.055019 0.666159 0.706107 0.058 Uiso 0.907(5) 1 calc R U P B 1
H36C H 0.146135 0.605206 0.688836 0.058 Uiso 0.907(5) 1 calc R U P B 1
C33B C 0.132(2) 0.6402(14) 0.7838(14) 0.0249(6) Uani 0.093(5) 1 d D U P B 2
C34B C 0.070(3) 0.6579(18) 0.8578(14) 0.034(4) Uani 0.093(5) 1 d D U P B 2
H34D H -0.005122 0.673483 0.855164 0.051 Uiso 0.093(5) 1 calc R U P B 2
H34E H 0.108253 0.697523 0.869743 0.051 Uiso 0.093(5) 1 calc R U P B 2
H34F H 0.065955 0.614293 0.896217 0.051 Uiso 0.093(5) 1 calc R U P B 2
C35B C 0.148(3) 0.7117(15) 0.7275(16) 0.033(4) Uani 0.093(5) 1 d D U P B 2
H35D H 0.192562 0.702662 0.680188 0.050 Uiso 0.093(5) 1 calc R U P B 2
H35E H 0.184661 0.748043 0.745146 0.050 Uiso 0.093(5) 1 calc R U P B 2
H35F H 0.075586 0.730288 0.721112 0.050 Uiso 0.093(5) 1 calc R U P B 2
C36B C 0.060(3) 0.5887(16) 0.7590(17) 0.035(4) Uani 0.093(5) 1 d D U P B 2
H36D H 0.100863 0.575681 0.712253 0.052 Uiso 0.093(5) 1 calc R U P B 2
H36E H -0.007865 0.613429 0.752446 0.052 Uiso 0.093(5) 1 calc R U P B 2
H36F H 0.042755 0.544213 0.796546 0.052 Uiso 0.093(5) 1 calc R U P B 2
C37 C 0.4947(2) 0.67199(14) 0.85190(14) 0.0200(5) Uani 1 1 d . . . . .
C38 C 0.4701(2) 0.74518(15) 0.85772(15) 0.0239(5) Uani 1 1 d . . . . .
H38 H 0.431635 0.773339 0.824835 0.029 Uiso 1 1 calc R U . . .
C39 C 0.5007(2) 0.77753(15) 0.91069(16) 0.0260(6) Uani 1 1 d . . . . .
C40 C 0.5612(2) 0.73594(16) 0.95586(15) 0.0266(6) Uani 1 1 d . . . . .
H40 H 0.581505 0.757009 0.992802 0.032 Uiso 1 1 calc R U . . .
C41 C 0.5932(2) 0.66442(16) 0.94887(15) 0.0232(5) Uani 1 1 d . . . . .
C42 C 0.5586(2) 0.63307(15) 0.89634(15) 0.0212(5) Uani 1 1 d . . . . .
H42 H 0.579097 0.584314 0.890930 0.025 Uiso 1 1 calc R U . . .
C43 C 0.4640(3) 0.85621(17) 0.91949(18) 0.0335(7) Uani 1 1 d . . . . .
C44 C 0.3380(3) 0.8624(2) 0.9281(3) 0.0554(11) Uani 1 1 d . . . . .
H44A H 0.319738 0.855287 0.882407 0.083 Uiso 1 1 calc R U . . .
H44B H 0.314072 0.911000 0.938207 0.083 Uiso 1 1 calc R U . . .
H44C H 0.300349 0.824765 0.968973 0.083 Uiso 1 1 calc R U . . .
C45 C 0.4901(5) 0.8783(2) 0.9871(2) 0.0588(12) Uani 1 1 d . . . . .
H45A H 0.570075 0.879161 0.981236 0.088 Uiso 1 1 calc R U . . .
H45B H 0.456277 0.842832 1.031174 0.088 Uiso 1 1 calc R U . . .
H45C H 0.460696 0.927129 0.992246 0.088 Uiso 1 1 calc R U . . .
C46 C 0.5213(4) 0.91028(19) 0.8519(2) 0.0474(9) Uani 1 1 d . . . . .
H46A H 0.504994 0.897221 0.807809 0.071 Uiso 1 1 calc R U . . .
H46B H 0.600996 0.908729 0.847388 0.071 Uiso 1 1 calc R U . . .
H46C H 0.494848 0.959808 0.856731 0.071 Uiso 1 1 calc R U . . .
C47 C 0.6629(2) 0.61975(17) 0.99729(15) 0.0261(6) Uani 1 1 d . . . . .
C48 C 0.6080(3) 0.54554(18) 1.03469(18) 0.0334(7) Uani 1 1 d . . . . .
H48A H 0.599174 0.518039 0.997019 0.050 Uiso 1 1 calc R U . . .
H48B H 0.535495 0.553290 1.065987 0.050 Uiso 1 1 calc R U . . .
H48C H 0.654026 0.517772 1.064999 0.050 Uiso 1 1 calc R U . . .
C49 C 0.6803(3) 0.6591(2) 1.05778(19) 0.0386(7) Uani 1 1 d . . . . .
H49A H 0.717983 0.706070 1.035256 0.058 Uiso 1 1 calc R U . . .
H49B H 0.725215 0.628633 1.087127 0.058 Uiso 1 1 calc R U . . .
H49C H 0.608721 0.667664 1.089707 0.058 Uiso 1 1 calc R U . . .
C50 C 0.7763(3) 0.6080(2) 0.94819(18) 0.0368(7) Uani 1 1 d . . . . .
H50A H 0.768275 0.577488 0.912764 0.055 Uiso 1 1 calc R U . . .
H50B H 0.824351 0.583503 0.978877 0.055 Uiso 1 1 calc R U . . .
H50C H 0.808867 0.655507 0.921555 0.055 Uiso 1 1 calc R U . . .
C51 C 0.5170(2) 0.67722(14) 0.56309(15) 0.0226(5) Uani 1 1 d . . . . .
C52 C 0.4338(2) 0.63327(16) 0.61289(16) 0.0261(6) Uani 1 1 d . . . . .
H52 H 0.412499 0.640044 0.662679 0.031 Uiso 1 1 calc R U . . .
C53 C 0.3822(3) 0.57998(17) 0.59046(18) 0.0320(6) Uani 1 1 d . . . . .
H53 H 0.325871 0.550173 0.624964 0.038 Uiso 1 1 calc R U . . .
C54 C 0.4119(3) 0.56969(18) 0.51789(18) 0.0357(7) Uani 1 1 d . . . . .
H54 H 0.375254 0.533670 0.502335 0.043 Uiso 1 1 calc R U . . .
C55 C 0.4955(3) 0.61227(18) 0.46836(18) 0.0369(7) Uani 1 1 d . . . . .
H55 H 0.517441 0.604588 0.418888 0.044 Uiso 1 1 calc R U . . .
C56 C 0.5473(3) 0.66605(17) 0.49038(16) 0.0297(6) Uani 1 1 d . . . . .
H56 H 0.603848 0.695508 0.455738 0.036 Uiso 1 1 calc R U . . .
C57 C 0.6502(2) 0.80309(15) 0.50613(15) 0.0238(5) Uani 1 1 d . . . . .
C58 C 0.6011(3) 0.86058(16) 0.46800(17) 0.0288(6) Uani 1 1 d . . . . .
H58 H 0.527126 0.873016 0.487737 0.035 Uiso 1 1 calc R U . . .
C59 C 0.6595(3) 0.90003(18) 0.40126(18) 0.0364(7) Uani 1 1 d . . . . .
H59 H 0.625284 0.939294 0.375518 0.044 Uiso 1 1 calc R U . . .
C60 C 0.7668(3) 0.8823(2) 0.37229(18) 0.0421(8) Uani 1 1 d . . . . .
H60 H 0.807100 0.909829 0.327016 0.051 Uiso 1 1 calc R U . . .
C61 C 0.8157(3) 0.8246(2) 0.40907(19) 0.0400(8) Uani 1 1 d . . . . .
H61 H 0.889365 0.812100 0.388601 0.048 Uiso 1 1 calc R U . . .
C62 C 0.7580(3) 0.78446(17) 0.47606(17) 0.0306(6) Uani 1 1 d . . . . .
H62 H 0.792091 0.744601 0.501050 0.037 Uiso 1 1 calc R U . . .
C63 C 0.4600(2) 0.80500(15) 0.62525(15) 0.0241(5) Uani 1 1 d . . . . .
C64 C 0.3628(3) 0.80332(17) 0.60105(18) 0.0306(6) Uani 1 1 d . . . . .
H64 H 0.356053 0.770571 0.569317 0.037 Uiso 1 1 calc R U . . .
C65 C 0.2764(3) 0.84919(19) 0.6232(2) 0.0371(7) Uani 1 1 d . . . . .
H65 H 0.210370 0.847202 0.607090 0.044 Uiso 1 1 calc R U . . .
C66 C 0.2859(3) 0.89802(18) 0.6687(2) 0.0372(7) Uani 1 1 d . . . . .
H66 H 0.226936 0.929714 0.683451 0.045 Uiso 1 1 calc R U . . .
C67 C 0.3809(3) 0.90022(18) 0.69223(19) 0.0358(7) Uani 1 1 d . . . . .
H67 H 0.387778 0.933889 0.723027 0.043 Uiso 1 1 calc R U . . .
C68 C 0.4677(3) 0.85332(16) 0.67130(17) 0.0285(6) Uani 1 1 d . . . . .
H68 H 0.532531 0.854645 0.688854 0.034 Uiso 1 1 calc R U . . .
C69 C 0.7464(2) 0.92063(14) 0.62962(16) 0.0229(5) Uani 1 1 d . . . . .
C70 C 0.7297(3) 0.94543(16) 0.55919(17) 0.0277(6) Uani 1 1 d . . . . .
H70 H 0.754316 0.916836 0.521864 0.033 Uiso 1 1 calc R U . . .
C71 C 0.6775(3) 1.01152(16) 0.54309(19) 0.0320(6) Uani 1 1 d . . . . .
H71 H 0.665869 1.027483 0.495099 0.038 Uiso 1 1 calc R U . . .
C72 C 0.6424(3) 1.05437(17) 0.59686(19) 0.0337(7) Uani 1 1 d . . . . .
H72 H 0.606391 1.099434 0.585909 0.040 Uiso 1 1 calc R U . . .
C73 C 0.6601(3) 1.03092(18) 0.66618(19) 0.0350(7) Uani 1 1 d . . . . .
H73 H 0.636730 1.060140 0.703073 0.042 Uiso 1 1 calc R U . . .
C74 C 0.7120(3) 0.96471(16) 0.68245(17) 0.0293(6) Uani 1 1 d . . . . .
H74 H 0.724056 0.949332 0.730399 0.035 Uiso 1 1 calc R U . . .
C75 C 0.9263(2) 0.82491(16) 0.58205(16) 0.0247(5) Uani 1 1 d . . . . .
C76 C 0.9798(3) 0.88756(18) 0.53685(18) 0.0312(6) Uani 1 1 d . . . . .
H76 H 0.950003 0.934531 0.542081 0.037 Uiso 1 1 calc R U . . .
C77 C 1.0767(3) 0.8814(2) 0.48409(19) 0.0385(7) Uani 1 1 d . . . . .
H77 H 1.112034 0.924115 0.452758 0.046 Uiso 1 1 calc R U . . .
C78 C 1.1216(3) 0.8135(2) 0.47710(19) 0.0398(8) Uani 1 1 d . . . . .
H78 H 1.188048 0.809733 0.441241 0.048 Uiso 1 1 calc R U . . .
C79 C 1.0700(3) 0.75070(19) 0.52234(19) 0.0366(7) Uani 1 1 d . . . . .
H79 H 1.101349 0.703971 0.517925 0.044 Uiso 1 1 calc R U . . .
C80 C 0.9719(2) 0.75678(17) 0.57427(17) 0.0276(6) Uani 1 1 d . . . . .
H80 H 0.935809 0.713832 0.604667 0.033 Uiso 1 1 calc R U . . .
C81 C 0.8524(2) 0.83947(15) 0.73367(16) 0.0241(5) Uani 1 1 d . . . . .
C82 C 0.9529(3) 0.87338(17) 0.72625(18) 0.0305(6) Uani 1 1 d . . . . .
H82 H 0.998002 0.890413 0.678496 0.037 Uiso 1 1 calc R U . . .
C83 C 0.9879(3) 0.8826(2) 0.7882(2) 0.0375(7) Uani 1 1 d . . . . .
H83 H 1.057359 0.905038 0.782661 0.045 Uiso 1 1 calc R U . . .
C84 C 0.9221(3) 0.8591(2) 0.8578(2) 0.0397(8) Uani 1 1 d . . . . .
H84 H 0.946271 0.865244 0.900072 0.048 Uiso 1 1 calc R U . . .
C85 C 0.8209(3) 0.82656(19) 0.86578(19) 0.0381(7) Uani 1 1 d . . . . .
H85 H 0.775158 0.811054 0.913649 0.046 Uiso 1 1 calc R U . . .
C86 C 0.7857(3) 0.81645(17) 0.80410(18) 0.0315(6) Uani 1 1 d . . . . .
H86 H 0.716290 0.793862 0.809925 0.038 Uiso 1 1 calc R U . . .
C87 C 0.8794(5) 1.0857(4) 0.7400(4) 0.0818(17) Uani 1 1 d . . . . .
H87 H 0.917477 1.056274 0.706167 0.098 Uiso 1 1 calc R U . . .
C88 C 0.8857(5) 1.1621(4) 0.7214(3) 0.0784(16) Uani 1 1 d . . . . .
H88 H 0.926240 1.185327 0.674192 0.094 Uiso 1 1 calc R U . . .
C89 C 0.8334(4) 1.2026(3) 0.7714(4) 0.0700(14) Uani 1 1 d . . . . .
H89 H 0.842239 1.254366 0.760726 0.084 Uiso 1 1 calc R U . . .
C90 C 0.7690(5) 1.1701(3) 0.8361(3) 0.0728(14) Uani 1 1 d . . . . .
H90 H 0.727943 1.199138 0.869227 0.087 Uiso 1 1 calc R U . . .
C91 C 0.7626(5) 1.0954(3) 0.8545(3) 0.0772(15) Uani 1 1 d . . . . .
H91 H 0.718644 1.072635 0.900842 0.093 Uiso 1 1 calc R U . . .
C92 C 0.8181(5) 1.0541(3) 0.8071(3) 0.0712(14) Uani 1 1 d . . . . .
H92 H 0.814488 1.002189 0.820630 0.085 Uiso 1 1 calc R U . . .
C93 C 0.930(3) 1.0562(17) 0.9110(15) 0.176(4) Uani 0.277(5) 1 d G U P C -1
H93 H 0.921411 1.078917 0.863781 0.211 Uiso 0.277(5) 1 calc R U P C -1
C94 C 0.849(2) 1.0092(18) 0.958(2) 0.179(4) Uani 0.277(5) 1 d G U P C -1
H94 H 0.784488 0.999773 0.943071 0.215 Uiso 0.277(5) 1 calc R U P C -1
C95 C 0.862(2) 0.9759(17) 1.0272(18) 0.175(4) Uani 0.277(5) 1 d G U P C -1
H95 H 0.806631 0.943779 1.059413 0.210 Uiso 0.277(5) 1 calc R U P C -1
C96 C 0.957(3) 0.9897(18) 1.0492(14) 0.175(4) Uani 0.277(5) 1 d G U P C -1
H96 H 0.965696 0.966928 1.096466 0.210 Uiso 0.277(5) 1 calc R U P C -1
C97 C 1.038(2) 1.0367(18) 1.002(2) 0.174(4) Uani 0.277(5) 1 d G U P C -1
H97 H 1.102620 1.046070 1.017176 0.208 Uiso 0.277(5) 1 calc R U P C -1
C98 C 1.025(2) 1.0699(15) 0.9330(19) 0.172(3) Uani 0.277(5) 1 d G U P C -1
H98 H 1.080479 1.102065 0.900833 0.206 Uiso 0.277(5) 1 calc R U P C -1
C93B C 1.0626(8) 1.1251(6) 0.8721(7) 0.168(3) Uani 0.723(5) 1 d G U P C -2
H93B H 1.000029 1.149035 0.858980 0.202 Uiso 0.723(5) 1 calc R U P C -2
C94B C 1.1074(10) 1.0658(7) 0.8404(6) 0.167(3) Uani 0.723(5) 1 d G U P C -2
H94B H 1.075375 1.049138 0.805634 0.201 Uiso 0.723(5) 1 calc R U P C -2
C95B C 1.1990(10) 1.0308(5) 0.8596(6) 0.165(3) Uani 0.723(5) 1 d G U P C -2
H95B H 1.229585 0.990292 0.837939 0.199 Uiso 0.723(5) 1 calc R U P C -2
C96B C 1.2458(8) 1.0552(6) 0.9105(7) 0.167(3) Uani 0.723(5) 1 d G U P C -2
H96B H 1.308450 1.031343 0.923591 0.201 Uiso 0.723(5) 1 calc R U P C -2
C97B C 1.2011(9) 1.1146(6) 0.9422(6) 0.160(3) Uani 0.723(5) 1 d G U P C -2
H97B H 1.233106 1.131240 0.976938 0.192 Uiso 0.723(5) 1 calc R U P C -2
C98B C 1.1095(10) 1.1495(5) 0.9230(6) 0.166(3) Uani 0.723(5) 1 d G U P C -2
H98B H 1.078896 1.190087 0.944633 0.200 Uiso 0.723(5) 1 calc R 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
Pt1 C1 2.143(3) . ?
Pt1 Si1 2.3065(7) . ?
Pt1 P1 2.3193(7) . ?
Pt1 P2 2.3644(7) . ?
Br1 Si1 2.2880(8) . ?
P1 C51 1.827(3) . ?
P1 C63 1.830(3) . ?
P1 C57 1.831(3) . ?
P2 C81 1.830(3) . ?
P2 C69 1.836(3) . ?
P2 C75 1.837(3) . ?
Si1 N1 1.793(2) . ?
Si1 C2 1.853(3) . ?
N1 C14 1.432(3) . ?
N1 C3 1.433(3) . ?
C1 C2 1.560(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.399(4) . ?
C3 C8 1.405(4) . ?
C4 C5 1.391(4) . ?
C4 C15 1.498(4) . ?
C5 C6 1.404(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(4) . ?
C6 C29 1.535(4) . ?
C7 C8 1.396(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.450(3) . ?
C9 C10 1.396(4) . ?
C9 C14 1.400(4) . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.406(4) . ?
C11 C33 1.525(4) . ?
C11 C33B 1.62(3) . ?
C12 C13 1.399(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.407(3) . ?
C13 C37 1.497(4) . ?
C15 C20 1.390(4) . ?
C15 C16 1.391(4) . ?
C16 C17 1.391(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.401(5) . ?
C17 C21 1.523(8) . ?
C17 C21B 1.581(18) . ?
C18 C19 1.393(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.406(4) . ?
C19 C25 1.537(4) . ?
C20 H20 0.9500 . ?
C21 C23 1.523(7) . ?
C21 C22 1.528(7) . ?
C21 C24 1.546(7) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C21B C23B 1.522(10) . ?
C21B C22B 1.530(11) . ?
C21B C24B 1.547(10) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25 C27 1.514(5) . ?
C25 C28 1.532(5) . ?
C25 C26 1.540(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.523(4) . ?
C29 C32 1.536(5) . ?
C29 C30 1.540(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.523(5) . ?
C33 C35 1.529(5) . ?
C33 C36 1.532(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C33B C34B 1.523(11) . ?
C33B C35B 1.531(11) . ?
C33B C36B 1.532(11) . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35B H35D 0.9800 . ?
C35B H35E 0.9800 . ?
C35B H35F 0.9800 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37 C42 1.391(4) . ?
C37 C38 1.402(4) . ?
C38 C39 1.394(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(4) . ?
C39 C43 1.544(4) . ?
C40 C41 1.395(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.400(4) . ?
C41 C47 1.533(4) . ?
C42 H42 0.9500 . ?
C43 C46 1.518(5) . ?
C43 C45 1.525(5) . ?
C43 C44 1.548(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C49 1.529(4) . ?
C47 C48 1.531(4) . ?
C47 C50 1.534(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.394(4) . ?
C51 C56 1.394(4) . ?
C52 C53 1.381(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.388(4) . ?
C57 C62 1.392(4) . ?
C58 C59 1.388(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.378(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.377(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.394(4) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C68 1.383(4) . ?
C63 C64 1.403(4) . ?
C64 C65 1.387(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.389(5) . ?
C65 H65 0.9500 . ?
C66 C67 1.370(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.399(4) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C74 1.391(4) . ?
C69 C70 1.395(4) . ?
C70 C71 1.390(4) . ?
C70 H70 0.9500 . ?
C71 C72 1.389(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.377(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.390(4) . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C80 1.389(4) . ?
C75 C76 1.395(4) . ?
C76 C77 1.392(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.378(5) . ?
C77 H77 0.9500 . ?
C78 C79 1.390(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.394(4) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C82 1.389(4) . ?
C81 C86 1.395(4) . ?
C82 C83 1.390(5) . ?
C82 H82 0.9500 . ?
C83 C84 1.380(5) . ?
C83 H83 0.9500 . ?
C84 C85 1.383(5) . ?
C84 H84 0.9500 . ?
C85 C86 1.391(5) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
C87 C92 1.358(8) . ?
C87 C88 1.398(9) . ?
C87 H87 0.9500 . ?
C88 C89 1.351(8) . ?
C88 H88 0.9500 . ?
C89 C90 1.346(8) . ?
C89 H89 0.9500 . ?
C90 C91 1.367(8) . ?
C90 H90 0.9500 . ?
C91 C92 1.342(8) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C94 1.3900 . ?
C93 C98 1.3900 . ?
C93 H93 0.9500 . ?
C94 C95 1.3900 . ?
C94 H94 0.9500 . ?
C95 C96 1.3900 . ?
C95 H95 0.9500 . ?
C96 C97 1.3900 . ?
C96 H96 0.9500 . ?
C97 C98 1.3900 . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C93B C94B 1.3900 . ?
C93B C98B 1.3900 . ?
C93B H93B 0.9500 . ?
C94B C95B 1.3900 . ?
C94B H94B 0.9500 . ?
C95B C96B 1.3900 . ?
C95B H95B 0.9500 . ?
C96B C97B 1.3900 . ?
C96B H96B 0.9500 . ?
C97B C98B 1.3900 . ?
C97B H97B 0.9500 . ?
C98B H98B 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 Pt1 Si1 64.64(8) . . ?
C1 Pt1 P1 167.67(8) . . ?
Si1 Pt1 P1 103.25(2) . . ?
C1 Pt1 P2 88.11(8) . . ?
Si1 Pt1 P2 149.21(2) . . ?
P1 Pt1 P2 102.93(2) . . ?
C51 P1 C63 101.77(13) . . ?
C51 P1 C57 100.14(13) . . ?
C63 P1 C57 103.17(13) . . ?
C51 P1 Pt1 120.63(9) . . ?
C63 P1 Pt1 116.67(10) . . ?
C57 P1 Pt1 111.90(10) . . ?
C81 P2 C69 100.73(13) . . ?
C81 P2 C75 102.87(13) . . ?
C69 P2 C75 104.19(13) . . ?
C81 P2 Pt1 113.25(9) . . ?
C69 P2 Pt1 123.85(9) . . ?
C75 P2 Pt1 109.67(9) . . ?
N1 Si1 C2 111.36(12) . . ?
N1 Si1 Br1 106.04(8) . . ?
C2 Si1 Br1 109.31(10) . . ?
N1 Si1 Pt1 127.27(8) . . ?
C2 Si1 Pt1 91.97(9) . . ?
Br1 Si1 Pt1 109.58(3) . . ?
C14 N1 C3 104.5(2) . . ?
C14 N1 Si1 117.74(17) . . ?
C3 N1 Si1 118.50(17) . . ?
C2 C1 Pt1 107.61(18) . . ?
C2 C1 H1A 110.2 . . ?
Pt1 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
Pt1 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C1 C2 Si1 88.14(17) . . ?
C1 C2 H2A 114.0 . . ?
Si1 C2 H2A 114.0 . . ?
C1 C2 H2B 114.0 . . ?
Si1 C2 H2B 114.0 . . ?
H2A C2 H2B 111.2 . . ?
C4 C3 C8 120.2(2) . . ?
C4 C3 N1 129.3(2) . . ?
C8 C3 N1 110.4(2) . . ?
C5 C4 C3 116.7(2) . . ?
C5 C4 C15 116.5(2) . . ?
C3 C4 C15 126.6(2) . . ?
C4 C5 C6 124.5(3) . . ?
C4 C5 H5 117.8 . . ?
C6 C5 H5 117.8 . . ?
C7 C6 C5 117.6(2) . . ?
C7 C6 C29 123.3(3) . . ?
C5 C6 C29 119.0(2) . . ?
C6 C7 C8 119.4(3) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C3 121.5(2) . . ?
C7 C8 C9 131.5(2) . . ?
C3 C8 C9 106.9(2) . . ?
C10 C9 C14 121.2(2) . . ?
C10 C9 C8 131.8(2) . . ?
C14 C9 C8 106.9(2) . . ?
C11 C10 C9 119.4(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 117.8(2) . . ?
C10 C11 C33 120.6(3) . . ?
C12 C11 C33 121.6(3) . . ?
C10 C11 C33B 121.6(9) . . ?
C12 C11 C33B 120.3(9) . . ?
C13 C12 C11 124.2(2) . . ?
C13 C12 H12 117.9 . . ?
C11 C12 H12 117.9 . . ?
C12 C13 C14 115.7(2) . . ?
C12 C13 C37 117.2(2) . . ?
C14 C13 C37 125.8(2) . . ?
C9 C14 C13 120.3(2) . . ?
C9 C14 N1 110.6(2) . . ?
C13 C14 N1 128.9(2) . . ?
C20 C15 C16 119.6(3) . . ?
C20 C15 C4 120.4(2) . . ?
C16 C15 C4 119.4(3) . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 118.1(3) . . ?
C16 C17 C21 120.9(4) . . ?
C18 C17 C21 120.9(3) . . ?
C16 C17 C21B 117.4(5) . . ?
C18 C17 C21B 124.3(5) . . ?
C19 C18 C17 122.4(3) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C20 117.7(3) . . ?
C18 C19 C25 123.3(3) . . ?
C20 C19 C25 119.0(3) . . ?
C15 C20 C19 121.0(3) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C17 C21 C23 114.0(5) . . ?
C17 C21 C22 109.6(4) . . ?
C23 C21 C22 108.3(5) . . ?
C17 C21 C24 107.8(4) . . ?
C23 C21 C24 108.4(5) . . ?
C22 C21 C24 108.5(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23B C21B C22B 108.4(11) . . ?
C23B C21B C24B 108.6(11) . . ?
C22B C21B C24B 109.1(11) . . ?
C23B C21B C17 108.4(10) . . ?
C22B C21B C17 114.1(10) . . ?
C24B C21B C17 108.1(10) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C27 C25 C28 108.4(3) . . ?
C27 C25 C19 113.0(3) . . ?
C28 C25 C19 109.7(3) . . ?
C27 C25 C26 108.7(3) . . ?
C28 C25 C26 107.9(3) . . ?
C19 C25 C26 109.0(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C6 111.6(2) . . ?
C31 C29 C32 109.3(3) . . ?
C6 C29 C32 109.0(2) . . ?
C31 C29 C30 108.2(3) . . ?
C6 C29 C30 110.5(3) . . ?
C32 C29 C30 108.1(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C11 111.0(3) . . ?
C34 C33 C35 108.0(3) . . ?
C11 C33 C35 113.4(3) . . ?
C34 C33 C36 108.9(3) . . ?
C11 C33 C36 107.6(3) . . ?
C35 C33 C36 107.8(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34B C33B C35B 107.7(14) . . ?
C34B C33B C36B 109.0(14) . . ?
C35B C33B C36B 107.6(14) . . ?
C34B C33B C11 107.0(19) . . ?
C35B C33B C11 110.5(19) . . ?
C36B C33B C11 114.9(19) . . ?
C33B C34B H34D 109.5 . . ?
C33B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C33B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C33B C35B H35D 109.5 . . ?
C33B C35B H35E 109.5 . . ?
H35D C35B H35E 109.5 . . ?
C33B C35B H35F 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C33B C36B H36D 109.5 . . ?
C33B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C33B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C42 C37 C38 118.7(2) . . ?
C42 C37 C13 119.6(2) . . ?
C38 C37 C13 120.4(2) . . ?
C39 C38 C37 121.4(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C40 C39 C38 117.9(3) . . ?
C40 C39 C43 122.1(3) . . ?
C38 C39 C43 119.9(3) . . ?
C39 C40 C41 122.4(3) . . ?
C39 C40 H40 118.8 . . ?
C41 C40 H40 118.8 . . ?
C40 C41 C42 118.1(3) . . ?
C40 C41 C47 122.1(3) . . ?
C42 C41 C47 119.8(3) . . ?
C37 C42 C41 121.2(3) . . ?
C37 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C46 C43 C45 108.2(3) . . ?
C46 C43 C39 109.9(3) . . ?
C45 C43 C39 112.5(3) . . ?
C46 C43 C44 108.8(3) . . ?
C45 C43 C44 107.5(3) . . ?
C39 C43 C44 109.8(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C49 C47 C48 107.7(3) . . ?
C49 C47 C41 112.4(3) . . ?
C48 C47 C41 110.8(2) . . ?
C49 C47 C50 107.9(3) . . ?
C48 C47 C50 109.7(3) . . ?
C41 C47 C50 108.3(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 118.7(3) . . ?
C52 C51 P1 118.8(2) . . ?
C56 C51 P1 122.5(2) . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C52 C53 C54 120.4(3) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C55 C54 C53 119.5(3) . . ?
C55 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
C54 C55 C56 120.4(3) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.4(3) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C58 C57 C62 119.3(3) . . ?
C58 C57 P1 123.1(2) . . ?
C62 C57 P1 117.6(2) . . ?
C59 C58 C57 120.5(3) . . ?
C59 C58 H58 119.8 . . ?
C57 C58 H58 119.8 . . ?
C60 C59 C58 120.1(3) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C61 C60 C59 119.9(3) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C60 C61 C62 120.6(3) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C57 C62 C61 119.6(3) . . ?
C57 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C68 C63 C64 118.6(3) . . ?
C68 C63 P1 118.7(2) . . ?
C64 C63 P1 122.6(2) . . ?
C65 C64 C63 120.4(3) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C66 120.3(3) . . ?
C64 C65 H65 119.9 . . ?
C66 C65 H65 119.9 . . ?
C67 C66 C65 119.6(3) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C66 C67 C68 120.5(3) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
C63 C68 C67 120.5(3) . . ?
C63 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C74 C69 C70 118.2(3) . . ?
C74 C69 P2 120.8(2) . . ?
C70 C69 P2 120.7(2) . . ?
C71 C70 C69 120.7(3) . . ?
C71 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C72 C71 C70 120.3(3) . . ?
C72 C71 H71 119.8 . . ?
C70 C71 H71 119.8 . . ?
C73 C72 C71 119.4(3) . . ?
C73 C72 H72 120.3 . . ?
C71 C72 H72 120.3 . . ?
C72 C73 C74 120.4(3) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 H73 119.8 . . ?
C73 C74 C69 121.0(3) . . ?
C73 C74 H74 119.5 . . ?
C69 C74 H74 119.5 . . ?
C80 C75 C76 119.1(3) . . ?
C80 C75 P2 118.1(2) . . ?
C76 C75 P2 122.8(2) . . ?
C77 C76 C75 120.1(3) . . ?
C77 C76 H76 119.9 . . ?
C75 C76 H76 119.9 . . ?
C78 C77 C76 120.3(3) . . ?
C78 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
C77 C78 C79 120.2(3) . . ?
C77 C78 H78 119.9 . . ?
C79 C78 H78 119.9 . . ?
C78 C79 C80 119.5(3) . . ?
C78 C79 H79 120.3 . . ?
C80 C79 H79 120.3 . . ?
C75 C80 C79 120.8(3) . . ?
C75 C80 H80 119.6 . . ?
C79 C80 H80 119.6 . . ?
C82 C81 C86 119.1(3) . . ?
C82 C81 P2 122.4(2) . . ?
C86 C81 P2 118.3(2) . . ?
C81 C82 C83 120.5(3) . . ?
C81 C82 H82 119.8 . . ?
C83 C82 H82 119.8 . . ?
C84 C83 C82 120.2(3) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C83 C84 C85 119.9(3) . . ?
C83 C84 H84 120.1 . . ?
C85 C84 H84 120.1 . . ?
C84 C85 C86 120.3(3) . . ?
C84 C85 H85 119.8 . . ?
C86 C85 H85 119.8 . . ?
C85 C86 C81 120.0(3) . . ?
C85 C86 H86 120.0 . . ?
C81 C86 H86 120.0 . . ?
C92 C87 C88 119.0(5) . . ?
C92 C87 H87 120.5 . . ?
C88 C87 H87 120.5 . . ?
C89 C88 C87 119.3(5) . . ?
C89 C88 H88 120.4 . . ?
C87 C88 H88 120.4 . . ?
C90 C89 C88 120.5(5) . . ?
C90 C89 H89 119.8 . . ?
C88 C89 H89 119.8 . . ?
C89 C90 C91 120.2(5) . . ?
C89 C90 H90 119.9 . . ?
C91 C90 H90 119.9 . . ?
C92 C91 C90 120.1(5) . . ?
C92 C91 H91 119.9 . . ?
C90 C91 H91 119.9 . . ?
C91 C92 C87 120.7(5) . . ?
C91 C92 H92 119.7 . . ?
C87 C92 H92 119.7 . . ?
C94 C93 C98 120.0 . . ?
C94 C93 H93 120.0 . . ?
C98 C93 H93 120.0 . . ?
C93 C94 C95 120.0 . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C96 C95 H95 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 H96 120.0 . . ?
C95 C96 H96 120.0 . . ?
C96 C97 C98 120.0 . . ?
C96 C97 H97 120.0 . . ?
C98 C97 H97 120.0 . . ?
C97 C98 C93 120.0 . . ?
C97 C98 H98 120.0 . . ?
C93 C98 H98 120.0 . . ?
C94B C93B C98B 120.0 . . ?
C94B C93B H93B 120.0 . . ?
C98B C93B H93B 120.0 . . ?
C93B C94B C95B 120.0 . . ?
C93B C94B H94B 120.0 . . ?
C95B C94B H94B 120.0 . . ?
C96B C95B C94B 120.0 . . ?
C96B C95B H95B 120.0 . . ?
C94B C95B H95B 120.0 . . ?
C95B C96B C97B 120.0 . . ?
C95B C96B H96B 120.0 . . ?
C97B C96B H96B 120.0 . . ?
C96B C97B C98B 120.0 . . ?
C96B C97B H97B 120.0 . . ?
C98B C97B H97B 120.0 . . ?
C97B C98B C93B 120.0 . . ?
C97B C98B H98B 120.0 . . ?
C93B C98B H98B 120.0 . . ?

_refine_diff_density_max         1.780
_refine_diff_density_min         -2.544
_refine_diff_density_rms         0.087



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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# Please retain this information to preserve the provenance of 
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data_PH160-2
_database_code_depnum_ccdc_archive 'CCDC 2223996'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H130 Br N P2 Pt Si, 2 (C6 H14)'
_chemical_formula_sum            'C96 H158 Br N P2 Pt Si'
_chemical_formula_weight         1691.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2148 0.2489 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9501 1.0411 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2596 0.3354 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.2456 5.8223 '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                   12.8841(8)
_cell_length_b                   14.2936(6)
_cell_length_c                   25.1199(12)
_cell_angle_alpha                86.724(4)
_cell_angle_beta                 85.053(4)
_cell_angle_gamma                87.610(4)
_cell_volume                     4598.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    70418
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      64.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             1796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    2.875
_shelx_estimated_absorpt_T_min   0.803
_shelx_estimated_absorpt_T_max   0.919
_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  0.3567
_exptl_absorpt_correction_T_max  0.3898
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.34143
_diffrn_radiation_type           GaK\a
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 EIGER4M
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 13.33

_diffrn_source                   'Metaljet D2'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           70
_diffrn_source_current           3.57
_diffrn_source_power             0.250
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'


_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1440 frames, detector distance = 80 mm
;
_diffrn_reflns_number            59317
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.696
_diffrn_reflns_theta_max         59.999
_diffrn_reflns_theta_full        53.597
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             20031
_reflns_number_gt                17167
_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 1.31.175.0 (STOE, 2021)
;
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_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)+(0.0507P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         20031
_refine_ls_number_parameters     1224
_refine_ls_number_restraints     1362
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_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
Pt1 Pt 0.28765(2) 0.38071(2) 0.78686(2) 0.03502(4) Uani 1 1 d . . . . .
Br1 Br 0.52147(2) 0.24016(2) 0.72122(2) 0.04180(6) Uani 1 1 d . . . . .
P1 P 0.28837(6) 0.38246(4) 0.87857(2) 0.04752(15) Uani 1 1 d . . . . .
P2 P 0.24529(4) 0.51362(3) 0.73699(2) 0.03482(11) Uani 1 1 d . . . . .
Si1 Si 0.34807(4) 0.25856(3) 0.74387(2) 0.03200(11) Uani 1 1 d . . . . .
N1 N 0.29334(12) 0.17200(10) 0.70486(7) 0.0278(3) Uani 1 1 d . . . . .
C1 C 0.27717(14) 0.21467(11) 0.65277(8) 0.0280(4) Uani 1 1 d . . . . .
C2 C 0.35063(15) 0.23082(12) 0.60887(8) 0.0291(4) Uani 1 1 d . . . . .
C3 C 0.31424(16) 0.28088(12) 0.56454(8) 0.0318(4) Uani 1 1 d . . . . .
H3 H 0.363521 0.297798 0.535622 0.038 Uiso 1 1 calc R U . . .
C4 C 0.20897(16) 0.30788(12) 0.56003(9) 0.0338(4) Uani 1 1 d . . . . .
C5 C 0.13675(16) 0.27943(13) 0.60106(9) 0.0340(4) Uani 1 1 d . . . . .
H5 H 0.064373 0.291297 0.597909 0.041 Uiso 1 1 calc R U . . .
C6 C 0.17101(15) 0.23308(12) 0.64718(8) 0.0309(4) Uani 1 1 d . . . . .
C7 C 0.11529(15) 0.19018(12) 0.69417(9) 0.0318(4) Uani 1 1 d . . . . .
C8 C 0.00891(16) 0.17780(13) 0.70676(9) 0.0368(5) Uani 1 1 d . . . . .
H8 H -0.040587 0.204788 0.683897 0.044 Uiso 1 1 calc R U . . .
C9 C -0.02354(16) 0.12604(14) 0.75267(10) 0.0389(5) Uani 1 1 d . . . . .
C10 C 0.05261(16) 0.08713(14) 0.78443(10) 0.0386(5) Uani 1 1 d . . . . .
H10 H 0.029616 0.050000 0.815444 0.046 Uiso 1 1 calc R U . . .
C11 C 0.16017(15) 0.09829(12) 0.77437(9) 0.0332(4) Uani 1 1 d . . . . .
C12 C 0.19039(14) 0.15187(12) 0.72737(8) 0.0300(4) Uani 1 1 d . . . . .
C13 C 0.45410(15) 0.18053(12) 0.60251(8) 0.0293(4) Uani 1 1 d . . . . .
C14 C 0.45566(15) 0.08303(12) 0.60954(8) 0.0311(4) Uani 1 1 d . . . . .
H14 H 0.394089 0.053039 0.623750 0.037 Uiso 1 1 calc R U . . .
C15 C 0.54499(16) 0.02869(13) 0.59628(8) 0.0334(4) Uani 1 1 d . . . . .
C16 C 0.63608(16) 0.07571(13) 0.57861(9) 0.0362(4) Uani 1 1 d . . . . .
H16 H 0.698538 0.039719 0.570548 0.043 Uiso 1 1 calc R U . . .
C17 C 0.63858(16) 0.17298(14) 0.57243(9) 0.0348(4) Uani 1 1 d . . . . .
C18 C 0.54503(15) 0.22452(12) 0.58346(8) 0.0314(4) Uani 1 1 d . . . . .
H18 H 0.543822 0.290829 0.577796 0.038 Uiso 1 1 calc R U . . .
C19 C 0.54443(18) -0.07844(13) 0.59738(9) 0.0392(5) Uani 1 1 d . . . . .
C20 C 0.4416(2) -0.11556(15) 0.62417(12) 0.0522(6) Uani 1 1 d . . . . .
H20A H 0.447018 -0.184153 0.628200 0.078 Uiso 1 1 calc R U . . .
H20B H 0.384718 -0.096526 0.601945 0.078 Uiso 1 1 calc R U . . .
H20C H 0.427531 -0.089733 0.659487 0.078 Uiso 1 1 calc R U . . .
C21 C 0.6353(2) -0.12188(15) 0.62749(11) 0.0501(6) Uani 1 1 d . . . . .
H21A H 0.633695 -0.190412 0.627919 0.075 Uiso 1 1 calc R U . . .
H21B H 0.628499 -0.101751 0.664313 0.075 Uiso 1 1 calc R U . . .
H21C H 0.701484 -0.101167 0.609426 0.075 Uiso 1 1 calc R U . . .
C22 C 0.5563(2) -0.10976(15) 0.53982(10) 0.0500(6) Uani 1 1 d . . . . .
H22A H 0.551708 -0.178053 0.540109 0.075 Uiso 1 1 calc R U . . .
H22B H 0.624200 -0.091440 0.522654 0.075 Uiso 1 1 calc R U . . .
H22C H 0.500681 -0.079836 0.519853 0.075 Uiso 1 1 calc R U . . .
C23 C 0.73760(17) 0.22427(15) 0.55313(11) 0.0444(5) Uani 1 1 d . . . . .
C24 C 0.8356(2) 0.15796(19) 0.55166(16) 0.0680(9) Uani 1 1 d . . . . .
H24A H 0.897737 0.194366 0.541577 0.102 Uiso 1 1 calc R U . . .
H24B H 0.829961 0.110750 0.525355 0.102 Uiso 1 1 calc R U . . .
H24C H 0.841251 0.126718 0.587100 0.102 Uiso 1 1 calc R U . . .
C25 C 0.7262(2) 0.2694(2) 0.49779(12) 0.0674(8) Uani 1 1 d . . . . .
H25A H 0.791101 0.299469 0.484533 0.101 Uiso 1 1 calc R U . . .
H25B H 0.668788 0.316568 0.499528 0.101 Uiso 1 1 calc R U . . .
H25C H 0.711376 0.221283 0.473500 0.101 Uiso 1 1 calc R U . . .
C26 C 0.7558(2) 0.30016(17) 0.59190(12) 0.0552(7) Uani 1 1 d . . . . .
H26A H 0.820323 0.331845 0.579791 0.083 Uiso 1 1 calc R U . . .
H26B H 0.761672 0.271033 0.627842 0.083 Uiso 1 1 calc R U . . .
H26C H 0.697061 0.346015 0.592790 0.083 Uiso 1 1 calc R U . . .
C27 C 0.17725(18) 0.36209(14) 0.50895(9) 0.0387(5) Uani 1 1 d . . . . .
C28 C 0.2216(2) 0.46021(16) 0.50664(11) 0.0534(6) Uani 1 1 d . . . . .
H28A H 0.203270 0.494997 0.473813 0.080 Uiso 1 1 calc R U . . .
H28B H 0.297678 0.454682 0.506844 0.080 Uiso 1 1 calc R U . . .
H28C H 0.192354 0.493675 0.537795 0.080 Uiso 1 1 calc R U . . .
C29 C 0.2207(2) 0.31172(19) 0.45911(10) 0.0526(6) Uani 1 1 d . . . . .
H29A H 0.200478 0.347633 0.426987 0.079 Uiso 1 1 calc R U . . .
H29B H 0.192491 0.248949 0.460252 0.079 Uiso 1 1 calc R U . . .
H29C H 0.296893 0.306369 0.458229 0.079 Uiso 1 1 calc R U . . .
C30 C 0.0589(2) 0.37279(18) 0.50791(11) 0.0505(6) Uani 1 1 d . . . . .
H30A H 0.041908 0.413439 0.476868 0.076 Uiso 1 1 calc R U . . .
H30B H 0.028903 0.400775 0.540778 0.076 Uiso 1 1 calc R U . . .
H30C H 0.029896 0.311029 0.505428 0.076 Uiso 1 1 calc R U . . .
C31 C -0.1428(4) 0.1139(3) 0.76353(19) 0.0434(9) Uani 0.696(5) 1 d D U P A 1
C32 C -0.1940(3) 0.0846(3) 0.71510(16) 0.0520(10) Uani 0.696(5) 1 d D U P A 1
H32A H -0.269278 0.080542 0.724067 0.078 Uiso 0.696(5) 1 calc R U P A 1
H32B H -0.164745 0.023293 0.704688 0.078 Uiso 0.696(5) 1 calc R U P A 1
H32C H -0.180995 0.131124 0.685321 0.078 Uiso 0.696(5) 1 calc R U P A 1
C33 C -0.1653(4) 0.0437(4) 0.8104(2) 0.0649(13) Uani 0.696(5) 1 d D U P A 1
H33A H -0.240765 0.036360 0.816657 0.097 Uiso 0.696(5) 1 calc R U P A 1
H33B H -0.138737 0.066437 0.842516 0.097 Uiso 0.696(5) 1 calc R U P A 1
H33C H -0.131077 -0.016912 0.802283 0.097 Uiso 0.696(5) 1 calc R U P A 1
C34 C -0.1930(3) 0.2089(3) 0.7786(2) 0.0659(12) Uani 0.696(5) 1 d D U P A 1
H34A H -0.267430 0.201636 0.789116 0.099 Uiso 0.696(5) 1 calc R U P A 1
H34B H -0.184623 0.253976 0.747820 0.099 Uiso 0.696(5) 1 calc R U P A 1
H34C H -0.159205 0.231765 0.808597 0.099 Uiso 0.696(5) 1 calc R U P A 1
C31B C -0.1327(10) 0.1054(7) 0.7777(4) 0.0434(9) Uani 0.304(5) 1 d D U P A 2
C32B C -0.2069(6) 0.1442(7) 0.7378(4) 0.061(2) Uani 0.304(5) 1 d D U P A 2
H32D H -0.278758 0.132536 0.751915 0.092 Uiso 0.304(5) 1 calc R U P A 2
H32E H -0.191736 0.113472 0.703968 0.092 Uiso 0.304(5) 1 calc R U P A 2
H32F H -0.198347 0.211907 0.731625 0.092 Uiso 0.304(5) 1 calc R U P A 2
C33B C -0.1488(7) 0.0008(6) 0.7882(5) 0.056(2) Uani 0.304(5) 1 d D U P A 2
H33D H -0.219328 -0.008809 0.805065 0.085 Uiso 0.304(5) 1 calc R U P A 2
H33E H -0.097599 -0.025644 0.812146 0.085 Uiso 0.304(5) 1 calc R U P A 2
H33F H -0.139870 -0.030418 0.754334 0.085 Uiso 0.304(5) 1 calc R U P A 2
C34B C -0.1619(7) 0.1532(8) 0.8301(4) 0.074(3) Uani 0.304(5) 1 d D U P A 2
H34D H -0.234673 0.141212 0.842333 0.112 Uiso 0.304(5) 1 calc R U P A 2
H34E H -0.153401 0.220966 0.824225 0.112 Uiso 0.304(5) 1 calc R U P A 2
H34F H -0.116459 0.128222 0.857230 0.112 Uiso 0.304(5) 1 calc R U P A 2
C35 C 0.23170(16) 0.04724(12) 0.81087(9) 0.0340(4) Uani 1 1 d . . . . .
C36 C 0.19498(17) 0.02473(13) 0.86395(9) 0.0373(5) Uani 1 1 d . . . . .
H36 H 0.129452 0.050687 0.877326 0.045 Uiso 1 1 calc R U . . .
C37 C 0.25143(18) -0.03455(13) 0.89782(9) 0.0397(5) Uani 1 1 d . . . . .
C38 C 0.34922(18) -0.06813(14) 0.87793(9) 0.0391(5) Uani 1 1 d . . . . .
H38 H 0.388506 -0.109067 0.900344 0.047 Uiso 1 1 calc R U . . .
C39 C 0.39152(16) -0.04396(13) 0.82643(9) 0.0361(4) Uani 1 1 d . . . . .
C40 C 0.33166(16) 0.01355(13) 0.79289(9) 0.0337(4) Uani 1 1 d . . . . .
H40 H 0.359159 0.030002 0.757441 0.040 Uiso 1 1 calc R U . . .
C41 C 0.2041(3) -0.0617(3) 0.9544(2) 0.0483(6) Uani 0.831(5) 1 d D U P B 1
C42 C 0.0973(3) -0.1044(3) 0.95060(16) 0.0762(12) Uani 0.831(5) 1 d D U P B 1
H42A H 0.064868 -0.119068 0.986690 0.114 Uiso 0.831(5) 1 calc R U P B 1
H42B H 0.106732 -0.161885 0.931022 0.114 Uiso 0.831(5) 1 calc R U P B 1
H42C H 0.052219 -0.059236 0.931658 0.114 Uiso 0.831(5) 1 calc R U P B 1
C43 C 0.2702(4) -0.1355(3) 0.98323(15) 0.0721(11) Uani 0.831(5) 1 d D U P B 1
H43A H 0.235431 -0.152175 1.018525 0.108 Uiso 0.831(5) 1 calc R U P B 1
H43B H 0.338535 -0.110497 0.987508 0.108 Uiso 0.831(5) 1 calc R U P B 1
H43C H 0.279429 -0.191401 0.962233 0.108 Uiso 0.831(5) 1 calc R U P B 1
C44 C 0.1892(4) 0.0242(3) 0.98721(16) 0.0854(14) Uani 0.831(5) 1 d D U P B 1
H44A H 0.156537 0.006581 1.022839 0.128 Uiso 0.831(5) 1 calc R U P B 1
H44B H 0.144436 0.071034 0.969350 0.128 Uiso 0.831(5) 1 calc R U P B 1
H44C H 0.257159 0.050681 0.990647 0.128 Uiso 0.831(5) 1 calc R U P B 1
C41B C 0.2064(13) -0.0608(11) 0.9550(9) 0.0483(6) Uani 0.169(5) 1 d D U P B 2
C42B C 0.0936(13) -0.0238(14) 0.9685(7) 0.076(4) Uani 0.169(5) 1 d D U P B 2
H42D H 0.048068 -0.047910 0.943524 0.114 Uiso 0.169(5) 1 calc R U P B 2
H42E H 0.070004 -0.045007 1.005140 0.114 Uiso 0.169(5) 1 calc R U P B 2
H42F H 0.091137 0.044846 0.965286 0.114 Uiso 0.169(5) 1 calc R U P B 2
C43B C 0.2036(17) -0.1670(10) 0.9603(8) 0.074(4) Uani 0.169(5) 1 d D U P B 2
H43D H 0.158084 -0.188816 0.934641 0.111 Uiso 0.169(5) 1 calc R U P B 2
H43E H 0.274165 -0.193970 0.953009 0.111 Uiso 0.169(5) 1 calc R U P B 2
H43F H 0.176613 -0.186653 0.996733 0.111 Uiso 0.169(5) 1 calc R U P B 2
C44B C 0.2757(15) -0.0230(14) 0.9939(7) 0.077(4) Uani 0.169(5) 1 d D U P B 2
H44D H 0.275604 0.045584 0.989320 0.115 Uiso 0.169(5) 1 calc R U P B 2
H44E H 0.249416 -0.041365 1.030601 0.115 Uiso 0.169(5) 1 calc R U P B 2
H44F H 0.346968 -0.048682 0.986878 0.115 Uiso 0.169(5) 1 calc R U P B 2
C45 C 0.49956(17) -0.08424(15) 0.80552(10) 0.0408(5) Uani 1 1 d . . . . .
C46 C 0.48571(19) -0.17571(16) 0.77800(11) 0.0487(6) Uani 1 1 d . . . . .
H46A H 0.553994 -0.200776 0.764028 0.073 Uiso 1 1 calc R U . . .
H46B H 0.441280 -0.163053 0.748463 0.073 Uiso 1 1 calc R U . . .
H46C H 0.453032 -0.221619 0.803981 0.073 Uiso 1 1 calc R U . . .
C47 C 0.5702(2) -0.10659(19) 0.85117(12) 0.0556(6) Uani 1 1 d . . . . .
H47A H 0.638574 -0.130091 0.836390 0.083 Uiso 1 1 calc R U . . .
H47B H 0.538488 -0.154412 0.876247 0.083 Uiso 1 1 calc R U . . .
H47C H 0.578516 -0.049544 0.869997 0.083 Uiso 1 1 calc R U . . .
C48 C 0.55518(17) -0.01552(16) 0.76545(10) 0.0447(5) Uani 1 1 d . . . . .
H48A H 0.623971 -0.042226 0.753504 0.067 Uiso 1 1 calc R U . . .
H48B H 0.563422 0.043454 0.782441 0.067 Uiso 1 1 calc R U . . .
H48C H 0.513980 -0.003502 0.734589 0.067 Uiso 1 1 calc R U . . .
C49 C 0.3952(3) 0.30266(19) 0.90797(13) 0.0471(7) Uani 0.792(3) 1 d D U P C 1
H49 H 0.401752 0.321142 0.945301 0.056 Uiso 0.792(3) 1 calc R U P C 1
C50 C 0.3674(3) 0.1990(2) 0.91096(16) 0.0608(9) Uani 0.792(3) 1 d D U P C 1
H50A H 0.355696 0.179941 0.874735 0.073 Uiso 0.792(3) 1 calc R U P C 1
H50B H 0.301925 0.190556 0.934121 0.073 Uiso 0.792(3) 1 calc R U P C 1
C51 C 0.4558(3) 0.1359(2) 0.93370(19) 0.0656(9) Uani 0.792(3) 1 d D U P C 1
H51A H 0.463904 0.151750 0.970926 0.079 Uiso 0.792(3) 1 calc R U P C 1
H51B H 0.436928 0.069353 0.934296 0.079 Uiso 0.792(3) 1 calc R U P C 1
C52 C 0.5565(3) 0.1489(2) 0.90048(17) 0.0613(9) Uani 0.792(3) 1 d D U P C 1
H52A H 0.549537 0.129211 0.863837 0.074 Uiso 0.792(3) 1 calc R U P C 1
H52B H 0.611811 0.108540 0.916008 0.074 Uiso 0.792(3) 1 calc R U P C 1
C53 C 0.5874(3) 0.2493(2) 0.89783(16) 0.0594(9) Uani 0.792(3) 1 d D U P C 1
H53A H 0.652579 0.256350 0.874262 0.071 Uiso 0.792(3) 1 calc R U P C 1
H53B H 0.600887 0.267280 0.934023 0.071 Uiso 0.792(3) 1 calc R U P C 1
C54 C 0.5018(3) 0.3144(2) 0.87635(17) 0.0564(9) Uani 0.792(3) 1 d D U P C 1
H54A H 0.495380 0.301743 0.838448 0.068 Uiso 0.792(3) 1 calc R U P C 1
H54B H 0.522232 0.380170 0.877556 0.068 Uiso 0.792(3) 1 calc R U P C 1
C49B C 0.3584(10) 0.2826(8) 0.8996(4) 0.0471(7) Uani 0.208(3) 1 d D U P C 2
H49B H 0.329033 0.231215 0.880807 0.056 Uiso 0.208(3) 1 calc R U P C 2
C50B C 0.3539(10) 0.2458(7) 0.9578(4) 0.0546(19) Uani 0.208(3) 1 d D U P C 2
H50C H 0.281472 0.230036 0.970368 0.066 Uiso 0.208(3) 1 calc R U P C 2
H50D H 0.376007 0.294691 0.980305 0.066 Uiso 0.208(3) 1 calc R U P C 2
C51B C 0.4270(10) 0.1568(8) 0.9631(6) 0.062(2) Uani 0.208(3) 1 d D U P C 2
H51C H 0.434294 0.141400 1.001501 0.075 Uiso 0.208(3) 1 calc R U P C 2
H51D H 0.393450 0.103641 0.948721 0.075 Uiso 0.208(3) 1 calc R U P C 2
C52B C 0.5326(10) 0.1661(10) 0.9350(5) 0.0686(19) Uani 0.208(3) 1 d D U P C 2
H52C H 0.569690 0.104098 0.936934 0.082 Uiso 0.208(3) 1 calc R U P C 2
H52D H 0.571547 0.209557 0.954515 0.082 Uiso 0.208(3) 1 calc R U P C 2
C53B C 0.5352(11) 0.2008(9) 0.8775(5) 0.0659(18) Uani 0.208(3) 1 d D U P C 2
H53C H 0.508128 0.152772 0.856015 0.079 Uiso 0.208(3) 1 calc R U P C 2
H53D H 0.607898 0.212729 0.863488 0.079 Uiso 0.208(3) 1 calc R U P C 2
C54B C 0.4688(10) 0.2908(8) 0.8730(6) 0.0576(19) Uani 0.208(3) 1 d D U P C 2
H54C H 0.464780 0.309448 0.834607 0.069 Uiso 0.208(3) 1 calc R U P C 2
H54D H 0.503417 0.341087 0.889407 0.069 Uiso 0.208(3) 1 calc R U P C 2
C55 C 0.1776(9) 0.3496(8) 0.9179(7) 0.0452(19) Uani 0.418(14) 1 d D U P C 1
H55 H 0.200214 0.320602 0.952348 0.054 Uiso 0.418(14) 1 calc R U P C 1
C56 C 0.1245(10) 0.2746(10) 0.8902(6) 0.052(2) Uani 0.418(14) 1 d D U P C 1
H56A H 0.104170 0.300814 0.855137 0.062 Uiso 0.418(14) 1 calc R U P C 1
H56B H 0.174380 0.221137 0.883721 0.062 Uiso 0.418(14) 1 calc R U P C 1
C57 C 0.0284(9) 0.2399(7) 0.9236(5) 0.0574(18) Uani 0.418(14) 1 d D U P C 1
H57A H 0.048563 0.211085 0.958123 0.069 Uiso 0.418(14) 1 calc R U P C 1
H57B H -0.004169 0.191561 0.904479 0.069 Uiso 0.418(14) 1 calc R U P C 1
C58 C -0.0496(9) 0.3217(7) 0.9337(5) 0.0602(18) Uani 0.418(14) 1 d D U P C 1
H58A H -0.072400 0.348331 0.899177 0.072 Uiso 0.418(14) 1 calc R U P C 1
H58B H -0.111837 0.298785 0.955732 0.072 Uiso 0.418(14) 1 calc R U P C 1
C59 C -0.0014(9) 0.3968(6) 0.9621(5) 0.0565(18) Uani 0.418(14) 1 d D U P C 1
H59A H 0.014217 0.371823 0.998253 0.068 Uiso 0.418(14) 1 calc R U P C 1
H59B H -0.051787 0.450537 0.966390 0.068 Uiso 0.418(14) 1 calc R U P C 1
C60 C 0.0988(9) 0.4304(6) 0.9314(4) 0.0492(19) Uani 0.418(14) 1 d D U P C 1
H60A H 0.131635 0.474825 0.953040 0.059 Uiso 0.418(14) 1 calc R U P C 1
H60B H 0.081270 0.464535 0.897739 0.059 Uiso 0.418(14) 1 calc R U P C 1
C55B C 0.1513(7) 0.3468(6) 0.9134(5) 0.0481(16) Uani 0.582(14) 1 d D U P C 2
H55B H 0.160861 0.322057 0.950763 0.058 Uiso 0.582(14) 1 calc R U P C 2
C56B C 0.1086(8) 0.2692(7) 0.8830(5) 0.0523(16) Uani 0.582(14) 1 d D U P C 2
H56C H 0.099243 0.292817 0.845777 0.063 Uiso 0.582(14) 1 calc R U P C 2
H56D H 0.159536 0.215464 0.881463 0.063 Uiso 0.582(14) 1 calc R U P C 2
C57B C 0.0054(7) 0.2365(5) 0.9093(4) 0.0584(17) Uani 0.582(14) 1 d D U P C 2
H57C H 0.016465 0.206381 0.944971 0.070 Uiso 0.582(14) 1 calc R U P C 2
H57D H -0.021540 0.188943 0.887471 0.070 Uiso 0.582(14) 1 calc R U P C 2
C58B C -0.0751(7) 0.3164(5) 0.9159(4) 0.0609(16) Uani 0.582(14) 1 d D U P C 2
H58C H -0.094613 0.340253 0.880165 0.073 Uiso 0.582(14) 1 calc R U P C 2
H58D H -0.138564 0.292904 0.936504 0.073 Uiso 0.582(14) 1 calc R U P C 2
C59B C -0.0337(7) 0.3956(5) 0.9445(4) 0.0615(17) Uani 0.582(14) 1 d D U P C 2
H59C H -0.022285 0.374009 0.981722 0.074 Uiso 0.582(14) 1 calc R U P C 2
H59D H -0.085565 0.448662 0.945644 0.074 Uiso 0.582(14) 1 calc R U P C 2
C60B C 0.0691(6) 0.4285(5) 0.9157(4) 0.0536(15) Uani 0.582(14) 1 d D U P C 2
H60C H 0.095073 0.480263 0.934805 0.064 Uiso 0.582(14) 1 calc R U P C 2
H60D H 0.057116 0.452531 0.878862 0.064 Uiso 0.582(14) 1 calc R U P C 2
C61 C 0.3153(2) 0.49518(15) 0.90710(10) 0.0504(6) Uani 1 1 d . . . . .
H61 H 0.254731 0.538379 0.899412 0.061 Uiso 1 1 calc R U . . .
C62 C 0.3199(4) 0.49293(19) 0.96758(12) 0.0840(12) Uani 1 1 d . . . . .
H62A H 0.379335 0.451584 0.977831 0.101 Uiso 1 1 calc R U . . .
H62B H 0.255124 0.466789 0.985425 0.101 Uiso 1 1 calc R U . . .
C63 C 0.3327(4) 0.5919(2) 0.98642(13) 0.0900(13) Uani 1 1 d . . . . .
H63A H 0.268988 0.630797 0.980397 0.108 Uiso 1 1 calc R U . . .
H63B H 0.341089 0.587972 1.025300 0.108 Uiso 1 1 calc R U . . .
C64 C 0.4267(3) 0.6385(2) 0.95681(15) 0.0840(11) Uani 1 1 d . . . . .
H64A H 0.429329 0.703628 0.968020 0.101 Uiso 1 1 calc R U . . .
H64B H 0.491256 0.604188 0.966560 0.101 Uiso 1 1 calc R U . . .
C65 C 0.4220(3) 0.64000(19) 0.89675(13) 0.0630(7) Uani 1 1 d . . . . .
H65A H 0.486267 0.666834 0.878760 0.076 Uiso 1 1 calc R U . . .
H65B H 0.361892 0.680437 0.886442 0.076 Uiso 1 1 calc R U . . .
C66 C 0.4109(2) 0.54153(17) 0.87845(12) 0.0559(7) Uani 1 1 d . . . . .
H66A H 0.474182 0.502883 0.885680 0.067 Uiso 1 1 calc R U . . .
H66B H 0.404741 0.544595 0.839372 0.067 Uiso 1 1 calc R U . . .
C67 C 0.21818(18) 0.62512(14) 0.77276(10) 0.0399(5) Uani 1 1 d . . . . .
H67 H 0.273770 0.626404 0.798114 0.048 Uiso 1 1 calc R U . . .
C68 C 0.1156(2) 0.62045(15) 0.80823(10) 0.0471(5) Uani 1 1 d . . . . .
H68A H 0.056653 0.621395 0.785389 0.057 Uiso 1 1 calc R U . . .
H68B H 0.114814 0.560858 0.830352 0.057 Uiso 1 1 calc R U . . .
C69 C 0.1019(2) 0.70265(18) 0.84466(11) 0.0568(7) Uani 1 1 d . . . . .
H69A H 0.035190 0.697999 0.867187 0.068 Uiso 1 1 calc R U . . .
H69B H 0.159231 0.700532 0.868580 0.068 Uiso 1 1 calc R U . . .
C70 C 0.1023(2) 0.79494(17) 0.81118(12) 0.0562(7) Uani 1 1 d . . . . .
H70A H 0.042895 0.798459 0.788565 0.067 Uiso 1 1 calc R U . . .
H70B H 0.094414 0.848040 0.835017 0.067 Uiso 1 1 calc R U . . .
C71 C 0.2028(2) 0.80183(16) 0.77634(12) 0.0526(6) Uani 1 1 d . . . . .
H71A H 0.261077 0.804621 0.799363 0.063 Uiso 1 1 calc R U . . .
H71B H 0.200744 0.860842 0.753754 0.063 Uiso 1 1 calc R U . . .
C72 C 0.22365(19) 0.71932(14) 0.74022(10) 0.0441(5) Uani 1 1 d . . . . .
H72A H 0.293559 0.724438 0.720802 0.053 Uiso 1 1 calc R U . . .
H72B H 0.171489 0.721842 0.713398 0.053 Uiso 1 1 calc R U . . .
C73 C 0.35031(17) 0.54876(14) 0.68559(9) 0.0390(5) Uani 1 1 d . . . . .
H73 H 0.328455 0.610412 0.668354 0.047 Uiso 1 1 calc R U . . .
C74 C 0.44980(19) 0.56288(16) 0.71276(11) 0.0470(5) Uani 1 1 d . . . . .
H74A H 0.470325 0.503636 0.732120 0.056 Uiso 1 1 calc R U . . .
H74B H 0.435874 0.611403 0.739317 0.056 Uiso 1 1 calc R U . . .
C75 C 0.5397(2) 0.59283(18) 0.67233(13) 0.0606(7) Uani 1 1 d . . . . .
H75A H 0.522668 0.655417 0.655685 0.073 Uiso 1 1 calc R U . . .
H75B H 0.603749 0.597469 0.691026 0.073 Uiso 1 1 calc R U . . .
C76 C 0.5591(2) 0.5221(2) 0.62899(13) 0.0646(8) Uani 1 1 d . . . . .
H76A H 0.614983 0.544053 0.602259 0.078 Uiso 1 1 calc R U . . .
H76B H 0.582664 0.460995 0.645265 0.078 Uiso 1 1 calc R U . . .
C77 C 0.4613(2) 0.50949(18) 0.60148(11) 0.0591(7) Uani 1 1 d . . . . .
H77A H 0.475263 0.461616 0.574544 0.071 Uiso 1 1 calc R U . . .
H77B H 0.441225 0.569302 0.582572 0.071 Uiso 1 1 calc R U . . .
C78 C 0.3717(2) 0.47910(16) 0.64157(10) 0.0471(5) Uani 1 1 d . . . . .
H78A H 0.389175 0.416390 0.657946 0.057 Uiso 1 1 calc R U . . .
H78B H 0.308088 0.474175 0.622621 0.057 Uiso 1 1 calc R U . . .
C79 C 0.13186(18) 0.49464(15) 0.69868(10) 0.0421(5) Uani 1 1 d . . . . .
H79 H 0.158296 0.450107 0.670891 0.051 Uiso 1 1 calc R U . . .
C80 C 0.0890(2) 0.58071(17) 0.66744(11) 0.0491(6) Uani 1 1 d . . . . .
H80A H 0.062391 0.628282 0.692873 0.059 Uiso 1 1 calc R U . . .
H80B H 0.146119 0.608426 0.643564 0.059 Uiso 1 1 calc R U . . .
C81 C 0.0019(2) 0.5565(2) 0.63424(13) 0.0670(8) Uani 1 1 d . . . . .
H81A H -0.026076 0.614556 0.616419 0.080 Uiso 1 1 calc R U . . .
H81B H 0.030339 0.514516 0.606061 0.080 Uiso 1 1 calc R U . . .
C82 C -0.0855(2) 0.5088(2) 0.66816(16) 0.0761(10) Uani 1 1 d . . . . .
H82A H -0.138998 0.490748 0.645063 0.091 Uiso 1 1 calc R U . . .
H82B H -0.118754 0.552654 0.694175 0.091 Uiso 1 1 calc R U . . .
C83 C -0.0424(2) 0.42217(19) 0.69778(15) 0.0677(9) Uani 1 1 d . . . . .
H83A H -0.099590 0.392904 0.720938 0.081 Uiso 1 1 calc R U . . .
H83B H -0.015187 0.376258 0.671492 0.081 Uiso 1 1 calc R U . . .
C84 C 0.04400(19) 0.44440(17) 0.73193(12) 0.0522(6) Uani 1 1 d . . . . .
H84A H 0.072266 0.385441 0.748676 0.063 Uiso 1 1 calc R U . . .
H84B H 0.015134 0.484520 0.760901 0.063 Uiso 1 1 calc R U . . .
C85 C 0.8177(13) -0.0355(14) 0.4406(7) 0.088(3) Uani 0.443(5) 1 d D U P D 1
H85A H 0.771187 -0.083126 0.430982 0.132 Uiso 0.443(5) 1 calc R U P D 1
H85B H 0.778379 0.008765 0.463814 0.132 Uiso 0.443(5) 1 calc R U P D 1
H85C H 0.874442 -0.065862 0.459623 0.132 Uiso 0.443(5) 1 calc R U P D 1
C86 C 0.8609(8) 0.0146(8) 0.3925(5) 0.106(2) Uani 0.443(5) 1 d D U P D 1
H86A H 0.806251 0.059433 0.380100 0.128 Uiso 0.443(5) 1 calc R U P D 1
H86B H 0.875583 -0.031372 0.364513 0.128 Uiso 0.443(5) 1 calc R U P D 1
C87 C 0.9553(7) 0.0665(6) 0.3953(4) 0.0947(18) Uani 0.443(5) 1 d D U P D 1
H87A H 1.009242 0.021680 0.408381 0.114 Uiso 0.443(5) 1 calc R U P D 1
H87B H 0.939976 0.112863 0.422987 0.114 Uiso 0.443(5) 1 calc R U P D 1
C88 C 1.0036(8) 0.1186(8) 0.3455(4) 0.102(2) Uani 0.443(5) 1 d D U P D 1
H88A H 1.017406 0.072288 0.317701 0.122 Uiso 0.443(5) 1 calc R U P D 1
H88B H 0.949829 0.163992 0.332897 0.122 Uiso 0.443(5) 1 calc R U P D 1
C89 C 1.0942(10) 0.1671(9) 0.3470(5) 0.113(2) Uani 0.443(5) 1 d D U P D 1
H89A H 1.147756 0.122822 0.360974 0.136 Uiso 0.443(5) 1 calc R U P D 1
H89B H 1.079982 0.215992 0.373340 0.136 Uiso 0.443(5) 1 calc R U P D 1
C90 C 1.1422(12) 0.2150(13) 0.2947(6) 0.108(4) Uani 0.443(5) 1 d D U P D 1
H90A H 1.201303 0.251651 0.302360 0.161 Uiso 0.443(5) 1 calc R U P D 1
H90B H 1.089560 0.256710 0.278815 0.161 Uiso 0.443(5) 1 calc R U P D 1
H90C H 1.166430 0.167182 0.269564 0.161 Uiso 0.443(5) 1 calc R U P D 1
C85B C 0.8270(11) -0.0495(12) 0.4549(6) 0.094(3) Uani 0.557(5) 1 d D U P D 2
H85D H 0.794916 -0.096302 0.435135 0.141 Uiso 0.557(5) 1 calc R U P D 2
H85E H 0.774918 -0.000154 0.464707 0.141 Uiso 0.557(5) 1 calc R U P D 2
H85F H 0.853049 -0.079716 0.487404 0.141 Uiso 0.557(5) 1 calc R U P D 2
C86B C 0.9130(5) -0.0087(5) 0.4215(3) 0.0929(18) Uani 0.557(5) 1 d D U P D 2
H86C H 0.958654 -0.060074 0.406815 0.111 Uiso 0.557(5) 1 calc R U P D 2
H86D H 0.954573 0.026842 0.444268 0.111 Uiso 0.557(5) 1 calc R U P D 2
C87B C 0.8819(6) 0.0544(5) 0.3767(4) 0.1010(19) Uani 0.557(5) 1 d D U P D 2
H87C H 0.838861 0.107050 0.391832 0.121 Uiso 0.557(5) 1 calc R U P D 2
H87D H 0.836810 0.019505 0.355418 0.121 Uiso 0.557(5) 1 calc R U P D 2
C88B C 0.9689(7) 0.0957(6) 0.3386(4) 0.1054(19) Uani 0.557(5) 1 d D U P D 2
H88C H 1.015361 0.043025 0.326139 0.127 Uiso 0.557(5) 1 calc R U P D 2
H88D H 0.936666 0.124291 0.306839 0.127 Uiso 0.557(5) 1 calc R U P D 2
C89B C 1.0316(7) 0.1629(6) 0.3570(4) 0.1037(19) Uani 0.557(5) 1 d D U P D 2
H89C H 1.067796 0.133461 0.387275 0.124 Uiso 0.557(5) 1 calc R U P D 2
H89D H 0.985348 0.214295 0.371310 0.124 Uiso 0.557(5) 1 calc R U P D 2
C90B C 1.1153(8) 0.2071(8) 0.3157(4) 0.083(2) Uani 0.557(5) 1 d D U P D 2
H90D H 1.161523 0.157325 0.300668 0.124 Uiso 0.557(5) 1 calc R U P D 2
H90E H 1.156208 0.250319 0.333532 0.124 Uiso 0.557(5) 1 calc R U P D 2
H90F H 1.080661 0.241438 0.286877 0.124 Uiso 0.557(5) 1 calc R U P D 2
C91 C 0.6951(10) -0.5414(6) 0.7850(5) 0.108(2) Uani 0.710(5) 1 d D U P E 1
H91A H 0.674465 -0.536443 0.748219 0.162 Uiso 0.710(5) 1 calc R U P E 1
H91B H 0.638741 -0.568464 0.808892 0.162 Uiso 0.710(5) 1 calc R U P E 1
H91C H 0.758253 -0.581753 0.786538 0.162 Uiso 0.710(5) 1 calc R U P E 1
C92 C 0.7153(7) -0.4501(5) 0.8013(3) 0.129(2) Uani 0.710(5) 1 d D U P E 1
H92A H 0.650777 -0.411055 0.797709 0.154 Uiso 0.710(5) 1 calc R U P E 1
H92B H 0.769002 -0.423636 0.774750 0.154 Uiso 0.710(5) 1 calc R U P E 1
C93 C 0.7491(8) -0.4356(5) 0.8543(3) 0.1222(19) Uani 0.710(5) 1 d D U P E 1
H93A H 0.813706 -0.473859 0.859284 0.147 Uiso 0.710(5) 1 calc R U P E 1
H93B H 0.694817 -0.457716 0.881937 0.147 Uiso 0.710(5) 1 calc R U P E 1
C94 C 0.7695(6) -0.3324(4) 0.8626(3) 0.1061(17) Uani 0.710(5) 1 d D U P E 1
H94A H 0.827522 -0.312718 0.836504 0.127 Uiso 0.710(5) 1 calc R U P E 1
H94B H 0.706777 -0.294236 0.853872 0.127 Uiso 0.710(5) 1 calc R U P E 1
C95 C 0.7942(6) -0.3106(4) 0.9139(3) 0.1128(18) Uani 0.710(5) 1 d D U P E 1
H95A H 0.851327 -0.354210 0.924614 0.135 Uiso 0.710(5) 1 calc R U P E 1
H95B H 0.732624 -0.322636 0.939404 0.135 Uiso 0.710(5) 1 calc R U P E 1
C96 C 0.8271(9) -0.2101(6) 0.9199(4) 0.112(3) Uani 0.710(5) 1 d D U P E 1
H96A H 0.809228 -0.192570 0.956840 0.167 Uiso 0.710(5) 1 calc R U P E 1
H96B H 0.790626 -0.166979 0.895453 0.167 Uiso 0.710(5) 1 calc R U P E 1
H96C H 0.902538 -0.206405 0.911316 0.167 Uiso 0.710(5) 1 calc R U P E 1
C91B C 0.685(3) -0.5671(19) 0.7870(14) 0.127(5) Uani 0.290(5) 1 d D U P E 2
H91D H 0.678296 -0.634820 0.794357 0.191 Uiso 0.290(5) 1 calc R U P E 2
H91E H 0.722278 -0.555497 0.751779 0.191 Uiso 0.290(5) 1 calc R U P E 2
H91F H 0.615260 -0.536622 0.787468 0.191 Uiso 0.290(5) 1 calc R U P E 2
C92B C 0.7422(16) -0.5293(9) 0.8278(8) 0.126(3) Uani 0.290(5) 1 d D U P E 2
H92C H 0.713428 -0.555132 0.863141 0.152 Uiso 0.290(5) 1 calc R U P E 2
H92D H 0.815592 -0.552811 0.822551 0.152 Uiso 0.290(5) 1 calc R U P E 2
C93B C 0.742(2) -0.4281(10) 0.8296(8) 0.125(2) Uani 0.290(5) 1 d D U P E 2
H93C H 0.668931 -0.404441 0.828833 0.150 Uiso 0.290(5) 1 calc R U P E 2
H93D H 0.780277 -0.403703 0.796113 0.150 Uiso 0.290(5) 1 calc R U P E 2
C94B C 0.7875(17) -0.3839(10) 0.8759(7) 0.121(2) Uani 0.290(5) 1 d D U P E 2
H94C H 0.740246 -0.395182 0.908685 0.145 Uiso 0.290(5) 1 calc R U P E 2
H94D H 0.855294 -0.416137 0.882016 0.145 Uiso 0.290(5) 1 calc R U P E 2
C95B C 0.8028(18) -0.2865(9) 0.8685(7) 0.120(2) Uani 0.290(5) 1 d D U P E 2
H95C H 0.747537 -0.257754 0.847128 0.144 Uiso 0.290(5) 1 calc R U P E 2
H95D H 0.870581 -0.276835 0.847523 0.144 Uiso 0.290(5) 1 calc R U P E 2
C96B C 0.802(3) -0.2352(15) 0.9212(9) 0.114(4) Uani 0.290(5) 1 d D U P E 2
H96D H 0.812231 -0.168298 0.912896 0.171 Uiso 0.290(5) 1 calc R U P E 2
H96E H 0.857806 -0.261663 0.942103 0.171 Uiso 0.290(5) 1 calc R U P E 2
H96F H 0.734445 -0.243305 0.941968 0.171 Uiso 0.290(5) 1 calc R U P E 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
Pt1 Si1 2.1858(5) . ?
Pt1 P2 2.2882(5) . ?
Pt1 P1 2.3061(6) . ?
Br1 Si1 2.2657(6) . ?
P1 C55 1.729(13) . ?
P1 C49B 1.737(10) . ?
P1 C61 1.858(2) . ?
P1 C49 1.921(3) . ?
P1 C55B 1.975(9) . ?
P2 C73 1.852(2) . ?
P2 C79 1.855(2) . ?
P2 C67 1.880(2) . ?
Si1 N1 1.8218(16) . ?
N1 C12 1.430(2) . ?
N1 C1 1.440(3) . ?
C1 C6 1.400(3) . ?
C1 C2 1.405(3) . ?
C2 C3 1.394(3) . ?
C2 C13 1.488(3) . ?
C3 C4 1.407(3) . ?
C4 C5 1.383(3) . ?
C4 C27 1.538(3) . ?
C5 C6 1.397(3) . ?
C6 C7 1.446(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.405(3) . ?
C8 C9 1.377(3) . ?
C9 C10 1.395(3) . ?
C9 C31B 1.523(14) . ?
C9 C31 1.552(6) . ?
C10 C11 1.401(3) . ?
C11 C12 1.405(3) . ?
C11 C35 1.495(3) . ?
C13 C18 1.388(3) . ?
C13 C14 1.394(2) . ?
C14 C15 1.388(3) . ?
C15 C16 1.403(3) . ?
C15 C19 1.530(3) . ?
C16 C17 1.392(3) . ?
C17 C18 1.401(3) . ?
C17 C23 1.527(3) . ?
C19 C22 1.531(3) . ?
C19 C20 1.534(3) . ?
C19 C21 1.538(3) . ?
C23 C25 1.515(4) . ?
C23 C26 1.537(3) . ?
C23 C24 1.546(3) . ?
C27 C30 1.529(3) . ?
C27 C29 1.532(3) . ?
C27 C28 1.533(3) . ?
C31 C33 1.519(5) . ?
C31 C32 1.520(6) . ?
C31 C34 1.533(5) . ?
C31B C32B 1.511(9) . ?
C31B C33B 1.523(9) . ?
C31B C34B 1.529(9) . ?
C35 C36 1.400(3) . ?
C35 C40 1.403(3) . ?
C36 C37 1.394(3) . ?
C37 C38 1.391(3) . ?
C37 C41 1.534(5) . ?
C37 C41B 1.53(2) . ?
C38 C39 1.390(3) . ?
C39 C40 1.400(3) . ?
C39 C45 1.545(3) . ?
C41 C44 1.514(5) . ?
C41 C43 1.518(5) . ?
C41 C42 1.541(6) . ?
C41B C44B 1.515(10) . ?
C41B C43B 1.518(10) . ?
C41B C42B 1.541(10) . ?
C45 C48 1.521(3) . ?
C45 C47 1.536(3) . ?
C45 C46 1.537(3) . ?
C49 C50 1.535(4) . ?
C49 C54 1.536(5) . ?
C50 C51 1.551(5) . ?
C51 C52 1.494(6) . ?
C52 C53 1.503(5) . ?
C53 C54 1.527(5) . ?
C49B C50B 1.522(9) . ?
C49B C54B 1.525(10) . ?
C50B C51B 1.556(9) . ?
C51B C52B 1.484(10) . ?
C52B C53B 1.499(10) . ?
C53B C54B 1.518(9) . ?
C55 C56 1.525(8) . ?
C55 C60 1.538(7) . ?
C56 C57 1.518(7) . ?
C57 C58 1.527(7) . ?
C58 C59 1.506(8) . ?
C59 C60 1.527(7) . ?
C55B C56B 1.529(6) . ?
C55B C60B 1.544(6) . ?
C56B C57B 1.513(6) . ?
C57B C58B 1.516(6) . ?
C58B C59B 1.514(7) . ?
C59B C60B 1.531(6) . ?
C61 C62 1.524(4) . ?
C61 C66 1.527(4) . ?
C62 C63 1.537(4) . ?
C63 C64 1.523(6) . ?
C64 C65 1.514(5) . ?
C65 C66 1.522(4) . ?
C67 C68 1.530(3) . ?
C67 C72 1.536(3) . ?
C68 C69 1.525(3) . ?
C69 C70 1.523(4) . ?
C70 C71 1.502(4) . ?
C71 C72 1.530(3) . ?
C73 C74 1.529(3) . ?
C73 C78 1.530(3) . ?
C74 C75 1.532(4) . ?
C75 C76 1.526(4) . ?
C76 C77 1.509(5) . ?
C77 C78 1.525(3) . ?
C79 C84 1.527(3) . ?
C79 C80 1.531(3) . ?
C80 C81 1.516(4) . ?
C81 C82 1.514(5) . ?
C82 C83 1.518(5) . ?
C83 C84 1.517(4) . ?
C85 C86 1.451(9) . ?
C86 C87 1.460(8) . ?
C87 C88 1.516(8) . ?
C88 C89 1.387(9) . ?
C89 C90 1.540(9) . ?
C85B C86B 1.453(8) . ?
C86B C87B 1.474(7) . ?
C87B C88B 1.525(8) . ?
C88B C89B 1.404(8) . ?
C89B C90B 1.558(8) . ?
C91 C92 1.430(8) . ?
C92 C93 1.465(7) . ?
C93 C94 1.537(7) . ?
C94 C95 1.408(7) . ?
C95 C96 1.534(8) . ?
C91B C92B 1.454(10) . ?
C92B C93B 1.450(9) . ?
C93B C94B 1.525(9) . ?
C94B C95B 1.414(9) . ?
C95B C96B 1.549(10) . ?

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
Si1 Pt1 P2 117.54(2) . . ?
Si1 Pt1 P1 121.07(2) . . ?
P2 Pt1 P1 120.835(19) . . ?
C55 P1 C61 101.4(4) . . ?
C49B P1 C61 117.8(5) . . ?
C55 P1 C49 102.5(5) . . ?
C61 P1 C49 100.11(13) . . ?
C49B P1 C55B 97.0(5) . . ?
C61 P1 C55B 105.1(3) . . ?
C55 P1 Pt1 118.5(5) . . ?
C49B P1 Pt1 107.2(4) . . ?
C61 P1 Pt1 117.50(8) . . ?
C49 P1 Pt1 114.14(10) . . ?
C55B P1 Pt1 110.1(3) . . ?
C73 P2 C79 104.74(11) . . ?
C73 P2 C67 101.56(10) . . ?
C79 P2 C67 107.80(10) . . ?
C73 P2 Pt1 113.17(7) . . ?
C79 P2 Pt1 110.64(7) . . ?
C67 P2 Pt1 117.82(8) . . ?
N1 Si1 Pt1 135.80(6) . . ?
N1 Si1 Br1 102.58(5) . . ?
Pt1 Si1 Br1 119.90(2) . . ?
C12 N1 C1 103.75(15) . . ?
C12 N1 Si1 109.46(12) . . ?
C1 N1 Si1 108.29(11) . . ?
C6 C1 C2 119.94(18) . . ?
C6 C1 N1 111.07(17) . . ?
C2 C1 N1 128.74(16) . . ?
C3 C2 C1 116.28(17) . . ?
C3 C2 C13 118.50(18) . . ?
C1 C2 C13 123.68(17) . . ?
C2 C3 C4 123.98(19) . . ?
C5 C4 C3 117.90(19) . . ?
C5 C4 C27 122.38(18) . . ?
C3 C4 C27 119.62(19) . . ?
C4 C5 C6 119.50(18) . . ?
C5 C6 C1 121.36(19) . . ?
C5 C6 C7 132.04(18) . . ?
C1 C6 C7 106.47(17) . . ?
C8 C7 C12 121.74(19) . . ?
C8 C7 C6 130.96(19) . . ?
C12 C7 C6 107.11(17) . . ?
C9 C8 C7 119.3(2) . . ?
C8 C9 C10 117.90(19) . . ?
C8 C9 C31B 130.8(4) . . ?
C10 C9 C31B 111.3(4) . . ?
C8 C9 C31 116.4(2) . . ?
C10 C9 C31 125.7(2) . . ?
C9 C10 C11 125.4(2) . . ?
C10 C11 C12 115.11(19) . . ?
C10 C11 C35 118.56(18) . . ?
C12 C11 C35 126.12(18) . . ?
C11 C12 C7 120.51(18) . . ?
C11 C12 N1 128.58(18) . . ?
C7 C12 N1 110.84(17) . . ?
C18 C13 C14 119.16(17) . . ?
C18 C13 C2 123.12(16) . . ?
C14 C13 C2 117.17(17) . . ?
C15 C14 C13 121.62(18) . . ?
C14 C15 C16 117.52(17) . . ?
C14 C15 C19 122.11(18) . . ?
C16 C15 C19 120.27(18) . . ?
C17 C16 C15 122.61(18) . . ?
C16 C17 C18 117.68(18) . . ?
C16 C17 C23 122.68(18) . . ?
C18 C17 C23 119.62(18) . . ?
C13 C18 C17 121.26(17) . . ?
C15 C19 C22 108.98(18) . . ?
C15 C19 C20 111.55(17) . . ?
C22 C19 C20 107.8(2) . . ?
C15 C19 C21 110.49(18) . . ?
C22 C19 C21 108.98(18) . . ?
C20 C19 C21 109.0(2) . . ?
C25 C23 C17 109.4(2) . . ?
C25 C23 C26 109.6(2) . . ?
C17 C23 C26 109.8(2) . . ?
C25 C23 C24 109.5(2) . . ?
C17 C23 C24 112.15(19) . . ?
C26 C23 C24 106.4(2) . . ?
C30 C27 C29 108.1(2) . . ?
C30 C27 C28 108.36(19) . . ?
C29 C27 C28 109.0(2) . . ?
C30 C27 C4 112.00(19) . . ?
C29 C27 C4 110.62(17) . . ?
C28 C27 C4 108.70(18) . . ?
C33 C31 C32 109.8(4) . . ?
C33 C31 C34 108.1(5) . . ?
C32 C31 C34 107.1(4) . . ?
C33 C31 C9 110.3(3) . . ?
C32 C31 C9 113.4(4) . . ?
C34 C31 C9 107.9(3) . . ?
C32B C31B C33B 109.1(8) . . ?
C32B C31B C9 106.1(7) . . ?
C33B C31B C9 112.5(8) . . ?
C32B C31B C34B 107.3(9) . . ?
C33B C31B C34B 107.8(9) . . ?
C9 C31B C34B 113.8(8) . . ?
C36 C35 C40 118.14(19) . . ?
C36 C35 C11 119.14(18) . . ?
C40 C35 C11 122.48(19) . . ?
C37 C36 C35 122.1(2) . . ?
C38 C37 C36 117.7(2) . . ?
C38 C37 C41 122.5(2) . . ?
C36 C37 C41 119.8(2) . . ?
C38 C37 C41B 121.8(6) . . ?
C36 C37 C41B 120.5(6) . . ?
C39 C38 C37 122.4(2) . . ?
C38 C39 C40 118.5(2) . . ?
C38 C39 C45 120.76(19) . . ?
C40 C39 C45 120.6(2) . . ?
C39 C40 C35 121.0(2) . . ?
C44 C41 C43 109.3(4) . . ?
C44 C41 C37 110.1(3) . . ?
C43 C41 C37 112.6(3) . . ?
C44 C41 C42 109.0(4) . . ?
C43 C41 C42 106.7(4) . . ?
C37 C41 C42 108.9(3) . . ?
C44B C41B C43B 111.8(13) . . ?
C44B C41B C37 108.6(12) . . ?
C43B C41B C37 107.0(12) . . ?
C44B C41B C42B 108.8(13) . . ?
C43B C41B C42B 106.3(12) . . ?
C37 C41B C42B 114.5(13) . . ?
C48 C45 C47 107.79(19) . . ?
C48 C45 C46 108.8(2) . . ?
C47 C45 C46 108.0(2) . . ?
C48 C45 C39 111.23(18) . . ?
C47 C45 C39 111.7(2) . . ?
C46 C45 C39 109.25(18) . . ?
C50 C49 C54 109.5(3) . . ?
C50 C49 P1 111.9(3) . . ?
C54 C49 P1 112.1(2) . . ?
C49 C50 C51 111.0(3) . . ?
C52 C51 C50 110.9(3) . . ?
C51 C52 C53 111.3(3) . . ?
C52 C53 C54 111.0(3) . . ?
C53 C54 C49 113.1(3) . . ?
C50B C49B C54B 113.9(9) . . ?
C50B C49B P1 122.8(7) . . ?
C54B C49B P1 106.5(7) . . ?
C49B C50B C51B 109.7(8) . . ?
C52B C51B C50B 114.6(9) . . ?
C51B C52B C53B 115.4(10) . . ?
C52B C53B C54B 109.4(9) . . ?
C53B C54B C49B 113.8(9) . . ?
C56 C55 C60 109.7(7) . . ?
C56 C55 P1 109.0(8) . . ?
C60 C55 P1 114.9(8) . . ?
C57 C56 C55 111.8(7) . . ?
C56 C57 C58 109.8(7) . . ?
C59 C58 C57 110.7(7) . . ?
C58 C59 C60 111.6(6) . . ?
C59 C60 C55 112.9(6) . . ?
C56B C55B C60B 107.8(5) . . ?
C56B C55B P1 109.4(6) . . ?
C60B C55B P1 113.8(5) . . ?
C57B C56B C55B 111.6(5) . . ?
C56B C57B C58B 112.3(5) . . ?
C59B C58B C57B 111.3(5) . . ?
C58B C59B C60B 110.6(4) . . ?
C59B C60B C55B 110.4(5) . . ?
C62 C61 C66 110.8(3) . . ?
C62 C61 P1 116.18(17) . . ?
C66 C61 P1 112.52(17) . . ?
C61 C62 C63 110.8(2) . . ?
C64 C63 C62 111.7(3) . . ?
C65 C64 C63 111.6(3) . . ?
C64 C65 C66 110.8(3) . . ?
C65 C66 C61 111.5(2) . . ?
C68 C67 C72 110.30(18) . . ?
C68 C67 P2 110.72(15) . . ?
C72 C67 P2 118.93(17) . . ?
C69 C68 C67 111.2(2) . . ?
C70 C69 C68 110.0(2) . . ?
C71 C70 C69 109.9(2) . . ?
C70 C71 C72 112.9(2) . . ?
C71 C72 C67 111.3(2) . . ?
C74 C73 C78 110.26(19) . . ?
C74 C73 P2 109.27(16) . . ?
C78 C73 P2 113.56(15) . . ?
C73 C74 C75 111.9(2) . . ?
C76 C75 C74 110.5(2) . . ?
C77 C76 C75 111.0(2) . . ?
C76 C77 C78 111.2(2) . . ?
C77 C78 C73 111.4(2) . . ?
C84 C79 C80 110.7(2) . . ?
C84 C79 P2 113.23(18) . . ?
C80 C79 P2 116.11(16) . . ?
C81 C80 C79 112.0(2) . . ?
C82 C81 C80 111.7(3) . . ?
C81 C82 C83 109.7(2) . . ?
C84 C83 C82 112.4(2) . . ?
C83 C84 C79 111.4(2) . . ?
C85 C86 C87 118.3(11) . . ?
C86 C87 C88 119.8(8) . . ?
C89 C88 C87 120.9(9) . . ?
C88 C89 C90 118.5(10) . . ?
C85B C86B C87B 114.9(8) . . ?
C86B C87B C88B 117.3(7) . . ?
C89B C88B C87B 118.9(8) . . ?
C88B C89B C90B 116.9(7) . . ?
C91 C92 C93 121.9(8) . . ?
C92 C93 C94 113.0(6) . . ?
C95 C94 C93 117.0(6) . . ?
C94 C95 C96 116.5(7) . . ?
C93B C92B C91B 117.1(13) . . ?
C92B C93B C94B 119.9(11) . . ?
C95B C94B C93B 115.0(11) . . ?
C94B C95B C96B 114.1(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 Si1 N1 C12 -35.31(16) . . . . ?
Br1 Si1 N1 C12 160.53(11) . . . . ?
Pt1 Si1 N1 C1 77.17(14) . . . . ?
Br1 Si1 N1 C1 -86.99(11) . . . . ?
C12 N1 C1 C6 8.96(18) . . . . ?
Si1 N1 C1 C6 -107.28(14) . . . . ?
C12 N1 C1 C2 -165.28(17) . . . . ?
Si1 N1 C1 C2 78.49(19) . . . . ?
C6 C1 C2 C3 11.4(2) . . . . ?
N1 C1 C2 C3 -174.78(17) . . . . ?
C6 C1 C2 C13 -154.14(17) . . . . ?
N1 C1 C2 C13 19.6(3) . . . . ?
C1 C2 C3 C4 -5.7(3) . . . . ?
C13 C2 C3 C4 160.66(17) . . . . ?
C2 C3 C4 C5 -3.0(3) . . . . ?
C2 C3 C4 C27 -179.31(18) . . . . ?
C3 C4 C5 C6 5.9(3) . . . . ?
C27 C4 C5 C6 -177.90(17) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C4 C5 C6 C7 -175.19(19) . . . . ?
C2 C1 C6 C5 -9.0(3) . . . . ?
N1 C1 C6 C5 176.21(16) . . . . ?
C2 C1 C6 C7 167.25(16) . . . . ?
N1 C1 C6 C7 -7.6(2) . . . . ?
C5 C6 C7 C8 3.6(4) . . . . ?
C1 C6 C7 C8 -172.01(19) . . . . ?
C5 C6 C7 C12 178.61(19) . . . . ?
C1 C6 C7 C12 2.9(2) . . . . ?
C12 C7 C8 C9 -0.6(3) . . . . ?
C6 C7 C8 C9 173.78(19) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C7 C8 C9 C31B 176.4(5) . . . . ?
C7 C8 C9 C31 -179.0(2) . . . . ?
C8 C9 C10 C11 1.8(3) . . . . ?
C31B C9 C10 C11 -175.9(4) . . . . ?
C31 C9 C10 C11 179.9(3) . . . . ?
C9 C10 C11 C12 -1.5(3) . . . . ?
C9 C10 C11 C35 -176.6(2) . . . . ?
C10 C11 C12 C7 0.1(3) . . . . ?
C35 C11 C12 C7 174.77(18) . . . . ?
C10 C11 C12 N1 -176.70(18) . . . . ?
C35 C11 C12 N1 -2.0(3) . . . . ?
C8 C7 C12 C11 0.9(3) . . . . ?
C6 C7 C12 C11 -174.64(17) . . . . ?
C8 C7 C12 N1 178.21(17) . . . . ?
C6 C7 C12 N1 2.7(2) . . . . ?
C1 N1 C12 C11 170.07(19) . . . . ?
Si1 N1 C12 C11 -74.5(2) . . . . ?
C1 N1 C12 C7 -6.98(18) . . . . ?
Si1 N1 C12 C7 108.43(15) . . . . ?
C3 C2 C13 C18 55.4(3) . . . . ?
C1 C2 C13 C18 -139.3(2) . . . . ?
C3 C2 C13 C14 -116.0(2) . . . . ?
C1 C2 C13 C14 49.3(3) . . . . ?
C18 C13 C14 C15 -2.2(3) . . . . ?
C2 C13 C14 C15 169.58(19) . . . . ?
C13 C14 C15 C16 3.9(3) . . . . ?
C13 C14 C15 C19 -172.5(2) . . . . ?
C14 C15 C16 C17 -2.2(3) . . . . ?
C19 C15 C16 C17 174.3(2) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C15 C16 C17 C23 -179.9(2) . . . . ?
C14 C13 C18 C17 -1.5(3) . . . . ?
C2 C13 C18 C17 -172.78(19) . . . . ?
C16 C17 C18 C13 3.2(3) . . . . ?
C23 C17 C18 C13 -178.2(2) . . . . ?
C14 C15 C19 C22 108.4(2) . . . . ?
C16 C15 C19 C22 -67.9(3) . . . . ?
C14 C15 C19 C20 -10.5(3) . . . . ?
C16 C15 C19 C20 173.2(2) . . . . ?
C14 C15 C19 C21 -131.9(2) . . . . ?
C16 C15 C19 C21 51.8(3) . . . . ?
C16 C17 C23 C25 111.2(3) . . . . ?
C18 C17 C23 C25 -67.4(3) . . . . ?
C16 C17 C23 C26 -128.6(2) . . . . ?
C18 C17 C23 C26 52.9(3) . . . . ?
C16 C17 C23 C24 -10.5(3) . . . . ?
C18 C17 C23 C24 171.0(2) . . . . ?
C5 C4 C27 C30 -4.4(3) . . . . ?
C3 C4 C27 C30 171.74(19) . . . . ?
C5 C4 C27 C29 -125.1(2) . . . . ?
C3 C4 C27 C29 51.1(3) . . . . ?
C5 C4 C27 C28 115.3(2) . . . . ?
C3 C4 C27 C28 -68.6(2) . . . . ?
C8 C9 C31 C33 171.4(4) . . . . ?
C10 C9 C31 C33 -6.7(5) . . . . ?
C8 C9 C31 C32 47.8(4) . . . . ?
C10 C9 C31 C32 -130.4(3) . . . . ?
C8 C9 C31 C34 -70.7(4) . . . . ?
C10 C9 C31 C34 111.1(3) . . . . ?
C8 C9 C31B C32B 7.0(9) . . . . ?
C10 C9 C31B C32B -175.7(6) . . . . ?
C8 C9 C31B C33B 126.2(7) . . . . ?
C10 C9 C31B C33B -56.5(8) . . . . ?
C8 C9 C31B C34B -110.8(7) . . . . ?
C10 C9 C31B C34B 66.5(8) . . . . ?
C10 C11 C35 C36 -27.4(3) . . . . ?
C12 C11 C35 C36 158.07(19) . . . . ?
C10 C11 C35 C40 146.9(2) . . . . ?
C12 C11 C35 C40 -27.7(3) . . . . ?
C40 C35 C36 C37 -4.3(3) . . . . ?
C11 C35 C36 C37 170.20(19) . . . . ?
C35 C36 C37 C38 2.9(3) . . . . ?
C35 C36 C37 C41 -176.1(2) . . . . ?
C35 C36 C37 C41B -177.4(7) . . . . ?
C36 C37 C38 C39 0.6(3) . . . . ?
C41 C37 C38 C39 179.5(2) . . . . ?
C41B C37 C38 C39 -179.2(7) . . . . ?
C37 C38 C39 C40 -2.4(3) . . . . ?
C37 C38 C39 C45 -178.88(19) . . . . ?
C38 C39 C40 C35 0.8(3) . . . . ?
C45 C39 C40 C35 177.33(18) . . . . ?
C36 C35 C40 C39 2.4(3) . . . . ?
C11 C35 C40 C39 -171.91(18) . . . . ?
C38 C37 C41 C44 116.5(4) . . . . ?
C36 C37 C41 C44 -64.6(4) . . . . ?
C38 C37 C41 C43 -5.8(5) . . . . ?
C36 C37 C41 C43 173.1(3) . . . . ?
C38 C37 C41 C42 -124.0(3) . . . . ?
C36 C37 C41 C42 54.9(4) . . . . ?
C38 C37 C41B C44B 63.1(12) . . . . ?
C36 C37 C41B C44B -116.6(10) . . . . ?
C38 C37 C41B C43B -57.7(12) . . . . ?
C36 C37 C41B C43B 122.6(11) . . . . ?
C38 C37 C41B C42B -175.1(9) . . . . ?
C36 C37 C41B C42B 5.2(14) . . . . ?
C38 C39 C45 C48 -149.1(2) . . . . ?
C40 C39 C45 C48 34.4(3) . . . . ?
C38 C39 C45 C47 -28.6(3) . . . . ?
C40 C39 C45 C47 154.9(2) . . . . ?
C38 C39 C45 C46 90.8(3) . . . . ?
C40 C39 C45 C46 -85.7(2) . . . . ?
C54 C49 C50 C51 53.9(4) . . . . ?
P1 C49 C50 C51 178.8(3) . . . . ?
C49 C50 C51 C52 -57.6(4) . . . . ?
C50 C51 C52 C53 58.3(4) . . . . ?
C51 C52 C53 C54 -56.5(4) . . . . ?
C52 C53 C54 C49 54.6(4) . . . . ?
C50 C49 C54 C53 -53.3(4) . . . . ?
P1 C49 C54 C53 -178.1(3) . . . . ?
C61 P1 C49B C50B 60.6(12) . . . . ?
C55B P1 C49B C50B -50.6(11) . . . . ?
Pt1 P1 C49B C50B -164.3(10) . . . . ?
C61 P1 C49B C54B -73.4(9) . . . . ?
C55B P1 C49B C54B 175.4(9) . . . . ?
Pt1 P1 C49B C54B 61.8(9) . . . . ?
C54B C49B C50B C51B -47.9(14) . . . . ?
P1 C49B C50B C51B -178.9(10) . . . . ?
C49B C50B C51B C52B 47.0(16) . . . . ?
C50B C51B C52B C53B -51.3(17) . . . . ?
C51B C52B C53B C54B 52.1(16) . . . . ?
C52B C53B C54B C49B -52.5(16) . . . . ?
C50B C49B C54B C53B 53.4(15) . . . . ?
P1 C49B C54B C53B -168.1(10) . . . . ?
C61 P1 C55 C56 163.0(7) . . . . ?
C49 P1 C55 C56 -93.8(8) . . . . ?
Pt1 P1 C55 C56 32.8(9) . . . . ?
C61 P1 C55 C60 39.4(10) . . . . ?
C49 P1 C55 C60 142.6(8) . . . . ?
Pt1 P1 C55 C60 -90.8(9) . . . . ?
C60 C55 C56 C57 -55.4(13) . . . . ?
P1 C55 C56 C57 178.0(10) . . . . ?
C55 C56 C57 C58 59.2(12) . . . . ?
C56 C57 C58 C59 -58.6(10) . . . . ?
C57 C58 C59 C60 55.7(9) . . . . ?
C58 C59 C60 C55 -53.1(10) . . . . ?
C56 C55 C60 C59 52.0(12) . . . . ?
P1 C55 C60 C59 175.2(8) . . . . ?
C60B C55B C56B C57B -58.1(9) . . . . ?
P1 C55B C56B C57B 177.7(7) . . . . ?
C55B C56B C57B C58B 55.8(9) . . . . ?
C56B C57B C58B C59B -53.3(7) . . . . ?
C57B C58B C59B C60B 54.8(7) . . . . ?
C58B C59B C60B C55B -59.3(7) . . . . ?
C56B C55B C60B C59B 59.9(8) . . . . ?
P1 C55B C60B C59B -178.5(5) . . . . ?
C55 P1 C61 C62 51.8(6) . . . . ?
C49B P1 C61 C62 -46.8(5) . . . . ?
C49 P1 C61 C62 -53.3(3) . . . . ?
C55B P1 C61 C62 59.7(4) . . . . ?
Pt1 P1 C61 C62 -177.4(2) . . . . ?
C55 P1 C61 C66 -179.1(6) . . . . ?
C49B P1 C61 C66 82.3(5) . . . . ?
C49 P1 C61 C66 75.9(2) . . . . ?
C55B P1 C61 C66 -171.1(4) . . . . ?
Pt1 P1 C61 C66 -48.3(2) . . . . ?
C66 C61 C62 C63 55.2(4) . . . . ?
P1 C61 C62 C63 -174.9(3) . . . . ?
C61 C62 C63 C64 -54.5(4) . . . . ?
C62 C63 C64 C65 54.8(4) . . . . ?
C63 C64 C65 C66 -55.4(4) . . . . ?
C64 C65 C66 C61 56.5(3) . . . . ?
C62 C61 C66 C65 -56.6(3) . . . . ?
P1 C61 C66 C65 171.47(19) . . . . ?
C73 P2 C67 C68 166.02(17) . . . . ?
C79 P2 C67 C68 56.24(19) . . . . ?
Pt1 P2 C67 C68 -69.78(17) . . . . ?
C73 P2 C67 C72 36.7(2) . . . . ?
C79 P2 C67 C72 -73.0(2) . . . . ?
Pt1 P2 C67 C72 160.94(15) . . . . ?
C72 C67 C68 C69 -56.1(3) . . . . ?
P2 C67 C68 C69 170.17(18) . . . . ?
C67 C68 C69 C70 59.4(3) . . . . ?
C68 C69 C70 C71 -58.5(3) . . . . ?
C69 C70 C71 C72 56.4(3) . . . . ?
C70 C71 C72 C67 -53.7(3) . . . . ?
C68 C67 C72 C71 52.4(3) . . . . ?
P2 C67 C72 C71 -178.17(17) . . . . ?
C79 P2 C73 C74 -177.93(14) . . . . ?
C67 P2 C73 C74 69.96(16) . . . . ?
Pt1 P2 C73 C74 -57.32(15) . . . . ?
C79 P2 C73 C78 -54.38(18) . . . . ?
C67 P2 C73 C78 -166.49(17) . . . . ?
Pt1 P2 C73 C78 66.22(18) . . . . ?
C78 C73 C74 C75 54.9(2) . . . . ?
P2 C73 C74 C75 -179.58(16) . . . . ?
C73 C74 C75 C76 -55.7(3) . . . . ?
C74 C75 C76 C77 56.3(3) . . . . ?
C75 C76 C77 C78 -57.0(3) . . . . ?
C76 C77 C78 C73 56.5(3) . . . . ?
C74 C73 C78 C77 -54.9(3) . . . . ?
P2 C73 C78 C77 -177.93(18) . . . . ?
C73 P2 C79 C84 167.19(16) . . . . ?
C67 P2 C79 C84 -85.22(18) . . . . ?
Pt1 P2 C79 C84 44.93(17) . . . . ?
C73 P2 C79 C80 -63.1(2) . . . . ?
C67 P2 C79 C80 44.5(2) . . . . ?
Pt1 P2 C79 C80 174.67(16) . . . . ?
C84 C79 C80 C81 -53.4(3) . . . . ?
P2 C79 C80 C81 175.7(2) . . . . ?
C79 C80 C81 C82 55.7(3) . . . . ?
C80 C81 C82 C83 -56.2(3) . . . . ?
C81 C82 C83 C84 56.6(3) . . . . ?
C82 C83 C84 C79 -55.7(3) . . . . ?
C80 C79 C84 C83 53.0(3) . . . . ?
P2 C79 C84 C83 -174.58(16) . . . . ?
C85 C86 C87 C88 179.1(14) . . . . ?
C86 C87 C88 C89 -179.0(12) . . . . ?
C87 C88 C89 C90 177.4(12) . . . . ?
C85B C86B C87B C88B -177.1(11) . . . . ?
C86B C87B C88B C89B -69.8(11) . . . . ?
C87B C88B C89B C90B -176.7(8) . . . . ?
C91 C92 C93 C94 178.2(10) . . . . ?
C92 C93 C94 C95 175.0(8) . . . . ?
C93 C94 C95 C96 172.9(8) . . . . ?
C91B C92B C93B C94B 171(3) . . . . ?
C92B C93B C94B C95B 168(2) . . . . ?
C93B C94B C95B C96B 155(2) . . . . ?

_refine_diff_density_max         0.905
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_MM238_2
_database_code_depnum_ccdc_archive 'CCDC 2223998'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '0.83 (C48 H65 N Si), 0.17 (C48 H64 N Si Br)'
_chemical_formula_sum            'C48 H64.83 Br0.17 N Si'
_chemical_formula_weight         697.66

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'
Br Br -0.2901 2.4595 '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                   13.9653(9)
_cell_length_b                   15.3055(9)
_cell_length_c                   20.3949(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.984(6)
_cell_angle_gamma                90
_cell_volume                     4230.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26849
_cell_measurement_theta_min      1.69
_cell_measurement_theta_max      29.07

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_F_000             1519
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.250
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.973
_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.
;
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_T_max  1.0000
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 Pilatus200K
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 691 frames, detector distance = 60 mm
;
_diffrn_reflns_number            33959
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.682
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8274
_reflns_number_gt                5573
_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 1.31.186.0 (STOE, 2022)
;
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_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)+(0.0777P)²+4.0599P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8274
_refine_ls_number_parameters     519
_refine_ls_number_restraints     168
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0639
_refine_ls_wR_factor_ref         0.1747
_refine_ls_wR_factor_gt          0.1517
_refine_ls_goodness_of_fit_ref   1.020
_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
Br1 Br 0.42912(14) 0.64406(13) 0.77548(9) 0.0360(8) Uani 0.1717(18) 1 d . . P A
1
H1 H 0.452(3) 0.605(3) 0.765(2) 0.054 Uiso 0.8283(18) 1 d . U P A 2
H2 H 0.382(2) 0.462(2) 0.7658(16) 0.054 Uiso 1 1 d . U . . .
Si1 Si 0.43203(6) 0.52078(6) 0.73085(4) 0.0349(2) Uani 1 1 d . . . . .
N1 N 0.36258(15) 0.53559(14) 0.64738(11) 0.0233(5) Uani 1 1 d . . . . .
C1 C 0.41599(19) 0.57310(16) 0.60470(13) 0.0218(5) Uani 1 1 d . . . . .
C2 C 0.51634(18) 0.56303(16) 0.60907(12) 0.0213(5) Uani 1 1 d . . . . .
C3 C 0.55219(19) 0.61017(16) 0.56169(13) 0.0223(6) Uani 1 1 d . . . . .
H3 H 0.620448 0.605454 0.562982 0.027 Uiso 1 1 calc R U . . .
C4 C 0.49411(18) 0.66405(16) 0.51231(13) 0.0222(6) Uani 1 1 d . . . . .
C5 C 0.39415(19) 0.67106(16) 0.50945(13) 0.0226(6) Uani 1 1 d . . . . .
H5 H 0.352961 0.706758 0.476124 0.027 Uiso 1 1 calc R U . . .
C6 C 0.35497(18) 0.62575(16) 0.55544(12) 0.0211(5) Uani 1 1 d . . . . .
C7 C 0.25765(18) 0.62143(16) 0.56820(12) 0.0209(5) Uani 1 1 d . . . . .
C8 C 0.16790(18) 0.66137(16) 0.53807(13) 0.0216(5) Uani 1 1 d . . . . .
H8 H 0.163325 0.698831 0.500291 0.026 Uiso 1 1 calc R U . . .
C9 C 0.08623(18) 0.64668(16) 0.56286(13) 0.0220(6) Uani 1 1 d . . . . .
C10 C 0.09584(19) 0.59086(16) 0.61838(13) 0.0229(6) Uani 1 1 d . . . . .
H10 H 0.039297 0.580494 0.635437 0.028 Uiso 1 1 calc R U . . .
C11 C 0.18328(19) 0.54990(16) 0.64983(13) 0.0222(6) Uani 1 1 d . . . . .
C12 C 0.26494(19) 0.56644(16) 0.62408(13) 0.0223(6) Uani 1 1 d . . . . .
C13 C 0.58061(18) 0.50651(16) 0.66094(13) 0.0220(6) Uani 1 1 d . . . . .
C14 C 0.55535(19) 0.48294(17) 0.72104(13) 0.0239(6) Uani 1 1 d . . . . .
C15 C 0.62221(19) 0.43077(17) 0.76887(13) 0.0265(6) Uani 1 1 d . . . . .
C16 C 0.71039(19) 0.40735(17) 0.75476(13) 0.0263(6) Uani 1 1 d . . . . .
H16 H 0.755773 0.373925 0.787391 0.032 Uiso 1 1 calc R U . . .
C17 C 0.73646(18) 0.42981(16) 0.69569(13) 0.0233(6) Uani 1 1 d . . . . .
C18 C 0.66962(18) 0.47757(16) 0.64895(13) 0.0226(6) Uani 1 1 d . . . . .
H18 H 0.684436 0.491379 0.607069 0.027 Uiso 1 1 calc R U . . .
C19 C 0.6012(2) 0.3989(2) 0.83580(14) 0.0355(7) Uani 1 1 d . . . . .
C20 C 0.5241(3) 0.3247(2) 0.82057(17) 0.0525(9) Uani 1 1 d . . . . .
H20A H 0.511530 0.303305 0.862998 0.079 Uiso 1 1 calc R U . . .
H20B H 0.549317 0.276764 0.797626 0.079 Uiso 1 1 calc R U . . .
H20C H 0.462614 0.346919 0.791426 0.079 Uiso 1 1 calc R U . . .
C21 C 0.5709(3) 0.4735(3) 0.87498(15) 0.0486(9) Uani 1 1 d . . . . .
H21A H 0.567837 0.452911 0.919945 0.073 Uiso 1 1 calc R U . . .
H21B H 0.505807 0.495013 0.850859 0.073 Uiso 1 1 calc R U . . .
H21C H 0.619280 0.520795 0.879534 0.073 Uiso 1 1 calc R U . . .
C22 C 0.6924(2) 0.3573(2) 0.88282(16) 0.0451(8) Uani 1 1 d . . . . .
H22A H 0.676420 0.339835 0.925185 0.068 Uiso 1 1 calc R U . . .
H22B H 0.746483 0.399764 0.892426 0.068 Uiso 1 1 calc R U . . .
H22C H 0.712376 0.305792 0.860895 0.068 Uiso 1 1 calc R U . . .
C23 C 0.83605(19) 0.39932(17) 0.68483(14) 0.0276(6) Uani 1 1 d . . . . .
C24 C 0.8325(2) 0.30102(19) 0.67327(17) 0.0397(8) Uani 1 1 d . . . . .
H24A H 0.895776 0.281198 0.665835 0.059 Uiso 1 1 calc R U . . .
H24B H 0.779524 0.287073 0.633520 0.059 Uiso 1 1 calc R U . . .
H24C H 0.819951 0.271496 0.713003 0.059 Uiso 1 1 calc R U . . .
C25 C 0.9196(2) 0.4218(2) 0.74634(15) 0.0381(7) Uani 1 1 d . . . . .
H25A H 0.982832 0.403519 0.737981 0.057 Uiso 1 1 calc R U . . .
H25B H 0.908844 0.391304 0.786205 0.057 Uiso 1 1 calc R U . . .
H25C H 0.920535 0.485008 0.754203 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8593(2) 0.4443(2) 0.62382(16) 0.0378(7) Uani 1 1 d . . . . .
H26A H 0.924177 0.425245 0.618905 0.057 Uiso 1 1 calc R U . . .
H26B H 0.859751 0.507789 0.630320 0.057 Uiso 1 1 calc R U . . .
H26C H 0.808899 0.428916 0.583023 0.057 Uiso 1 1 calc R U . . .
C27 C 0.5455(9) 0.7213(10) 0.4697(7) 0.0257(7) Uani 0.369(18) 1 d D U P B 1
C28 C 0.6549(9) 0.7047(9) 0.4795(9) 0.042(3) Uani 0.369(18) 1 d D U P B 1
H28A H 0.679540 0.738101 0.445999 0.062 Uiso 0.369(18) 1 calc R U P B 1
H28B H 0.666165 0.642286 0.473916 0.062 Uiso 0.369(18) 1 calc R U P B 1
H28C H 0.689895 0.723107 0.525063 0.062 Uiso 0.369(18) 1 calc R U P B 1
C29 C 0.4947(13) 0.7044(13) 0.3964(7) 0.051(3) Uani 0.369(18) 1 d D U P B 1
H29A H 0.520383 0.744715 0.367473 0.077 Uiso 0.369(18) 1 calc R U P B 1
H29B H 0.423438 0.713344 0.389557 0.077 Uiso 0.369(18) 1 calc R U P B 1
H29C H 0.507254 0.644058 0.384664 0.077 Uiso 0.369(18) 1 calc R U P B 1
C30 C 0.5311(11) 0.8179(9) 0.4856(8) 0.034(3) Uani 0.369(18) 1 d D U P B 1
H30A H 0.560480 0.854918 0.456479 0.051 Uiso 0.369(18) 1 calc R U P B 1
H30B H 0.563289 0.829645 0.533062 0.051 Uiso 0.369(18) 1 calc R U P B 1
H30C H 0.460464 0.830642 0.477465 0.051 Uiso 0.369(18) 1 calc R U P B 1
C27B C 0.5391(5) 0.7186(6) 0.4640(4) 0.0257(7) Uani 0.631(18) 1 d D U P B 2
C28B C 0.6324(7) 0.6760(8) 0.4543(5) 0.056(2) Uani 0.631(18) 1 d D U P B 2
H28D H 0.662325 0.713245 0.425531 0.084 Uiso 0.631(18) 1 calc R U P B 2
H28E H 0.616403 0.618937 0.432665 0.084 Uiso 0.631(18) 1 calc R U P B 2
H28F H 0.678960 0.668349 0.498282 0.084 Uiso 0.631(18) 1 calc R U P B 2
C29B C 0.4698(5) 0.7332(5) 0.3950(3) 0.0245(14) Uani 0.631(18) 1 d D U P B 2
H29D H 0.505243 0.763528 0.365613 0.037 Uiso 0.631(18) 1 calc R U P B 2
H29E H 0.413671 0.768871 0.399846 0.037 Uiso 0.631(18) 1 calc R U P B 2
H29F H 0.445957 0.676752 0.374894 0.037 Uiso 0.631(18) 1 calc R U P B 2
C30B C 0.5647(9) 0.8082(7) 0.4975(5) 0.053(2) Uani 0.631(18) 1 d D U P B 2
H30D H 0.590898 0.846207 0.467313 0.080 Uiso 0.631(18) 1 calc R U P B 2
H30E H 0.614491 0.800893 0.540172 0.080 Uiso 0.631(18) 1 calc R U P B 2
H30F H 0.505197 0.834536 0.506403 0.080 Uiso 0.631(18) 1 calc R U P B 2
C31 C -0.01566(19) 0.68509(17) 0.52993(13) 0.0258(6) Uani 1 1 d . . . . .
C32 C -0.0090(2) 0.7604(2) 0.48191(16) 0.0383(7) Uani 1 1 d . . . . .
H32A H -0.074659 0.785778 0.464555 0.057 Uiso 1 1 calc R U . . .
H32B H 0.016114 0.738424 0.444130 0.057 Uiso 1 1 calc R U . . .
H32C H 0.035867 0.805262 0.506296 0.057 Uiso 1 1 calc R U . . .
C33 C -0.0797(2) 0.61268(19) 0.48961(15) 0.0340(7) Uani 1 1 d . . . . .
H33A H -0.145800 0.635599 0.469615 0.051 Uiso 1 1 calc R U . . .
H33B H -0.084471 0.563915 0.519795 0.051 Uiso 1 1 calc R U . . .
H33C H -0.049658 0.592215 0.453645 0.051 Uiso 1 1 calc R U . . .
C34 C -0.0650(2) 0.71939(19) 0.58339(14) 0.0336(7) Uani 1 1 d . . . . .
H34A H -0.129367 0.744440 0.561476 0.050 Uiso 1 1 calc R U . . .
H34B H -0.023394 0.764545 0.610179 0.050 Uiso 1 1 calc R U . . .
H34C H -0.074147 0.671337 0.613054 0.050 Uiso 1 1 calc R U . . .
C35 C 0.18802(18) 0.49062(17) 0.70836(13) 0.0220(6) Uani 1 1 d . . . . .
C36 C 0.18376(18) 0.52466(16) 0.77032(13) 0.0221(6) Uani 1 1 d . . . . .
H36 H 0.175430 0.585787 0.774808 0.027 Uiso 1 1 calc R U . . .
C37 C 0.19146(18) 0.47096(17) 0.82592(13) 0.0237(6) Uani 1 1 d . . . . .
C38 C 0.20208(18) 0.38179(17) 0.81728(13) 0.0234(6) Uani 1 1 d . . . . .
H38 H 0.207192 0.344444 0.855181 0.028 Uiso 1 1 calc R U . . .
C39 C 0.20556(18) 0.34471(17) 0.75572(13) 0.0227(6) Uani 1 1 d . . . . .
C40 C 0.19873(18) 0.40095(17) 0.70144(13) 0.0231(6) Uani 1 1 d . . . . .
H40 H 0.201411 0.377793 0.658701 0.028 Uiso 1 1 calc R U . . .
C41 C 0.1915(2) 0.51225(18) 0.89411(14) 0.0304(6) Uani 1 1 d . . . . .
C42 C 0.2826(3) 0.5710(2) 0.91551(17) 0.0527(9) Uani 1 1 d . . . . .
H42A H 0.280276 0.602268 0.957017 0.079 Uiso 1 1 calc R U . . .
H42B H 0.283523 0.613210 0.879547 0.079 Uiso 1 1 calc R U . . .
H42C H 0.342403 0.534995 0.923659 0.079 Uiso 1 1 calc R U . . .
C43 C 0.0992(3) 0.5678(2) 0.88754(17) 0.0485(9) Uani 1 1 d . . . . .
H43A H 0.101165 0.596647 0.930747 0.073 Uiso 1 1 calc R U . . .
H43B H 0.040603 0.530442 0.875236 0.073 Uiso 1 1 calc R U . . .
H43C H 0.096451 0.612070 0.852422 0.073 Uiso 1 1 calc R U . . .
C44 C 0.1936(3) 0.4451(2) 0.94898(15) 0.0474(9) Uani 1 1 d . . . . .
H44A H 0.193664 0.474887 0.991512 0.071 Uiso 1 1 calc R U . . .
H44B H 0.253311 0.409326 0.954844 0.071 Uiso 1 1 calc R U . . .
H44C H 0.135241 0.407508 0.936091 0.071 Uiso 1 1 calc R U . . .
C45 C 0.2131(2) 0.24560(17) 0.74709(13) 0.0260(6) Uani 1 1 d . . . . .
C46 C 0.1081(2) 0.20853(19) 0.72596(16) 0.0380(7) Uani 1 1 d . . . . .
H46A H 0.111130 0.145045 0.720559 0.057 Uiso 1 1 calc R U . . .
H46B H 0.073212 0.234879 0.683022 0.057 Uiso 1 1 calc R U . . .
H46C H 0.072721 0.221983 0.760808 0.057 Uiso 1 1 calc R U . . .
C47 C 0.2677(2) 0.20161(18) 0.81260(14) 0.0335(7) Uani 1 1 d . . . . .
H47A H 0.274940 0.139128 0.804505 0.050 Uiso 1 1 calc R U . . .
H47B H 0.230030 0.209302 0.847006 0.050 Uiso 1 1 calc R U . . .
H47C H 0.333044 0.228149 0.828387 0.050 Uiso 1 1 calc R U . . .
C48 C 0.2672(2) 0.2226(2) 0.69324(15) 0.0397(8) Uani 1 1 d . . . . .
H48A H 0.275844 0.159095 0.692120 0.060 Uiso 1 1 calc R U . . .
H48B H 0.331921 0.251062 0.703716 0.060 Uiso 1 1 calc R U . . .
H48C H 0.228640 0.242672 0.649102 0.060 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
Br1 Si1 2.100(2) . ?
Si1 N1 1.758(2) . ?
Si1 C14 1.873(3) . ?
Si1 H1 1.47(5) . ?
Si1 H2 1.43(3) . ?
N1 C1 1.399(3) . ?
N1 C12 1.413(3) . ?
C1 C2 1.391(4) . ?
C1 C6 1.404(3) . ?
C2 C3 1.392(4) . ?
C2 C13 1.488(3) . ?
C3 C4 1.399(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 C27 1.530(17) . ?
C4 C27B 1.537(10) . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.446(3) . ?
C7 C8 1.397(3) . ?
C7 C12 1.400(3) . ?
C8 C9 1.373(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(3) . ?
C9 C31 1.536(3) . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 C35 1.488(3) . ?
C13 C18 1.396(4) . ?
C13 C14 1.402(4) . ?
C14 C15 1.421(4) . ?
C15 C16 1.378(4) . ?
C15 C19 1.543(4) . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(4) . ?
C17 C23 1.533(4) . ?
C18 H18 0.9500 . ?
C19 C21 1.512(5) . ?
C19 C22 1.534(4) . ?
C19 C20 1.544(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.522(4) . ?
C23 C26 1.524(4) . ?
C23 C25 1.532(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.514(8) . ?
C27 C29 1.515(8) . ?
C27 C30 1.536(8) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C27B C28B 1.513(6) . ?
C27B C29B 1.520(6) . ?
C27B C30B 1.534(6) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31 C34 1.517(4) . ?
C31 C32 1.530(4) . ?
C31 C33 1.532(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.381(4) . ?
C35 C40 1.391(4) . ?
C36 C37 1.384(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(4) . ?
C37 C41 1.527(4) . ?
C38 C39 1.389(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.387(4) . ?
C39 C45 1.534(4) . ?
C40 H40 0.9500 . ?
C41 C44 1.515(4) . ?
C41 C43 1.522(4) . ?
C41 C42 1.533(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C48 1.517(4) . ?
C45 C47 1.525(4) . ?
C45 C46 1.534(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
N1 Si1 C14 104.05(11) . . ?
N1 Si1 Br1 103.88(10) . . ?
C14 Si1 Br1 116.03(10) . . ?
N1 Si1 H1 110.3(18) . . ?
C14 Si1 H1 104.8(19) . . ?
N1 Si1 H2 110.1(13) . . ?
C14 Si1 H2 115.4(13) . . ?
Br1 Si1 H2 106.7(13) . . ?
H1 Si1 H2 112(2) . . ?
C1 N1 C12 105.7(2) . . ?
C1 N1 Si1 113.77(17) . . ?
C12 N1 Si1 129.10(17) . . ?
C2 C1 N1 126.5(2) . . ?
C2 C1 C6 122.5(2) . . ?
N1 C1 C6 111.0(2) . . ?
C1 C2 C3 115.1(2) . . ?
C1 C2 C13 122.4(2) . . ?
C3 C2 C13 122.6(2) . . ?
C2 C3 C4 124.2(2) . . ?
C2 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 C27 122.5(5) . . ?
C3 C4 C27 118.5(5) . . ?
C5 C4 C27B 119.6(3) . . ?
C3 C4 C27B 121.7(3) . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 C7 133.6(2) . . ?
C1 C6 C7 106.2(2) . . ?
C8 C7 C12 120.1(2) . . ?
C8 C7 C6 133.1(2) . . ?
C12 C7 C6 106.7(2) . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 118.2(2) . . ?
C8 C9 C31 122.7(2) . . ?
C10 C9 C31 119.0(2) . . ?
C11 C10 C9 123.6(2) . . ?
C11 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
C10 C11 C12 117.1(2) . . ?
C10 C11 C35 120.7(2) . . ?
C12 C11 C35 122.2(2) . . ?
C11 C12 C7 120.8(2) . . ?
C11 C12 N1 128.7(2) . . ?
C7 C12 N1 110.4(2) . . ?
C18 C13 C14 119.6(2) . . ?
C18 C13 C2 118.0(2) . . ?
C14 C13 C2 122.3(2) . . ?
C13 C14 C15 118.8(2) . . ?
C13 C14 Si1 116.48(19) . . ?
C15 C14 Si1 124.7(2) . . ?
C16 C15 C14 118.3(2) . . ?
C16 C15 C19 118.2(2) . . ?
C14 C15 C19 123.5(2) . . ?
C15 C16 C17 123.6(2) . . ?
C15 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C18 C17 C16 117.3(2) . . ?
C18 C17 C23 123.4(2) . . ?
C16 C17 C23 119.3(2) . . ?
C17 C18 C13 122.2(2) . . ?
C17 C18 H18 118.9 . . ?
C13 C18 H18 118.9 . . ?
C21 C19 C22 106.2(3) . . ?
C21 C19 C15 111.5(3) . . ?
C22 C19 C15 112.2(2) . . ?
C21 C19 C20 113.0(3) . . ?
C22 C19 C20 104.7(3) . . ?
C15 C19 C20 109.1(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C26 109.0(2) . . ?
C24 C23 C25 109.8(2) . . ?
C26 C23 C25 107.3(2) . . ?
C24 C23 C17 109.1(2) . . ?
C26 C23 C17 111.1(2) . . ?
C25 C23 C17 110.6(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 108.6(9) . . ?
C28 C27 C4 115.2(10) . . ?
C29 C27 C4 106.9(10) . . ?
C28 C27 C30 108.2(9) . . ?
C29 C27 C30 108.6(9) . . ?
C4 C27 C30 109.2(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28B C27B C29B 108.5(5) . . ?
C28B C27B C30B 109.1(6) . . ?
C29B C27B C30B 108.0(6) . . ?
C28B C27B C4 110.4(6) . . ?
C29B C27B C4 114.0(6) . . ?
C30B C27B C4 106.7(7) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C34 C31 C32 107.9(2) . . ?
C34 C31 C33 109.2(2) . . ?
C32 C31 C33 108.6(2) . . ?
C34 C31 C9 110.6(2) . . ?
C32 C31 C9 112.0(2) . . ?
C33 C31 C9 108.4(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 119.6(2) . . ?
C36 C35 C11 120.0(2) . . ?
C40 C35 C11 120.3(2) . . ?
C35 C36 C37 120.9(2) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C38 118.0(2) . . ?
C36 C37 C41 118.9(2) . . ?
C38 C37 C41 123.1(2) . . ?
C37 C38 C39 123.0(2) . . ?
C37 C38 H38 118.5 . . ?
C39 C38 H38 118.5 . . ?
C40 C39 C38 117.2(2) . . ?
C40 C39 C45 121.0(2) . . ?
C38 C39 C45 121.7(2) . . ?
C39 C40 C35 121.3(2) . . ?
C39 C40 H40 119.4 . . ?
C35 C40 H40 119.4 . . ?
C44 C41 C43 108.0(3) . . ?
C44 C41 C37 112.8(2) . . ?
C43 C41 C37 109.7(2) . . ?
C44 C41 C42 108.7(3) . . ?
C43 C41 C42 108.9(3) . . ?
C37 C41 C42 108.6(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C48 C45 C47 107.5(2) . . ?
C48 C45 C39 111.9(2) . . ?
C47 C45 C39 111.7(2) . . ?
C48 C45 C46 108.7(2) . . ?
C47 C45 C46 108.9(2) . . ?
C39 C45 C46 108.1(2) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 Si1 N1 C1 -40.0(2) . . . . ?
Br1 Si1 N1 C1 81.81(18) . . . . ?
C14 Si1 N1 C12 -177.6(2) . . . . ?
Br1 Si1 N1 C12 -55.7(2) . . . . ?
C12 N1 C1 C2 178.5(2) . . . . ?
Si1 N1 C1 C2 31.5(3) . . . . ?
C12 N1 C1 C6 -0.4(3) . . . . ?
Si1 N1 C1 C6 -147.40(18) . . . . ?
N1 C1 C2 C3 -177.7(2) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
N1 C1 C2 C13 1.9(4) . . . . ?
C6 C1 C2 C13 -179.4(2) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C13 C2 C3 C4 -179.9(2) . . . . ?
C2 C3 C4 C5 -0.5(4) . . . . ?
C2 C3 C4 C27 171.9(6) . . . . ?
C2 C3 C4 C27B 176.4(4) . . . . ?
C3 C4 C5 C6 0.6(4) . . . . ?
C27 C4 C5 C6 -171.5(6) . . . . ?
C27B C4 C5 C6 -176.3(4) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C4 C5 C6 C7 176.9(3) . . . . ?
C2 C1 C6 C5 -0.9(4) . . . . ?
N1 C1 C6 C5 178.0(2) . . . . ?
C2 C1 C6 C7 -178.6(2) . . . . ?
N1 C1 C6 C7 0.3(3) . . . . ?
C5 C6 C7 C8 0.5(5) . . . . ?
C1 C6 C7 C8 177.7(3) . . . . ?
C5 C6 C7 C12 -177.4(3) . . . . ?
C1 C6 C7 C12 -0.2(3) . . . . ?
C12 C7 C8 C9 -0.3(4) . . . . ?
C6 C7 C8 C9 -177.9(3) . . . . ?
C7 C8 C9 C10 -0.2(4) . . . . ?
C7 C8 C9 C31 -177.0(2) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C31 C9 C10 C11 177.1(2) . . . . ?
C9 C10 C11 C12 0.3(4) . . . . ?
C9 C10 C11 C35 -179.4(2) . . . . ?
C10 C11 C12 C7 -0.8(4) . . . . ?
C35 C11 C12 C7 178.9(2) . . . . ?
C10 C11 C12 N1 178.0(2) . . . . ?
C35 C11 C12 N1 -2.3(4) . . . . ?
C8 C7 C12 C11 0.8(4) . . . . ?
C6 C7 C12 C11 179.0(2) . . . . ?
C8 C7 C12 N1 -178.2(2) . . . . ?
C6 C7 C12 N1 0.0(3) . . . . ?
C1 N1 C12 C11 -178.7(3) . . . . ?
Si1 N1 C12 C11 -38.6(4) . . . . ?
C1 N1 C12 C7 0.2(3) . . . . ?
Si1 N1 C12 C7 140.3(2) . . . . ?
C1 C2 C13 C18 159.5(2) . . . . ?
C3 C2 C13 C18 -20.9(4) . . . . ?
C1 C2 C13 C14 -21.4(4) . . . . ?
C3 C2 C13 C14 158.1(2) . . . . ?
C18 C13 C14 C15 0.8(4) . . . . ?
C2 C13 C14 C15 -178.2(2) . . . . ?
C18 C13 C14 Si1 -177.40(19) . . . . ?
C2 C13 C14 Si1 3.6(3) . . . . ?
N1 Si1 C14 C13 24.3(2) . . . . ?
Br1 Si1 C14 C13 -89.1(2) . . . . ?
N1 Si1 C14 C15 -153.8(2) . . . . ?
Br1 Si1 C14 C15 92.8(2) . . . . ?
C13 C14 C15 C16 1.6(4) . . . . ?
Si1 C14 C15 C16 179.6(2) . . . . ?
C13 C14 C15 C19 -178.4(2) . . . . ?
Si1 C14 C15 C19 -0.3(4) . . . . ?
C14 C15 C16 C17 -1.8(4) . . . . ?
C19 C15 C16 C17 178.1(3) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C15 C16 C17 C23 -179.3(2) . . . . ?
C16 C17 C18 C13 3.0(4) . . . . ?
C23 C17 C18 C13 -178.2(2) . . . . ?
C14 C13 C18 C17 -3.2(4) . . . . ?
C2 C13 C18 C17 175.8(2) . . . . ?
C16 C15 C19 C21 128.7(3) . . . . ?
C14 C15 C19 C21 -51.4(4) . . . . ?
C16 C15 C19 C22 9.7(4) . . . . ?
C14 C15 C19 C22 -170.3(3) . . . . ?
C16 C15 C19 C20 -105.8(3) . . . . ?
C14 C15 C19 C20 74.1(4) . . . . ?
C18 C17 C23 C24 -108.3(3) . . . . ?
C16 C17 C23 C24 70.4(3) . . . . ?
C18 C17 C23 C26 11.9(4) . . . . ?
C16 C17 C23 C26 -169.4(2) . . . . ?
C18 C17 C23 C25 130.8(3) . . . . ?
C16 C17 C23 C25 -50.4(3) . . . . ?
C5 C4 C27 C28 179.9(8) . . . . ?
C3 C4 C27 C28 7.7(12) . . . . ?
C5 C4 C27 C29 -59.4(11) . . . . ?
C3 C4 C27 C29 128.4(9) . . . . ?
C5 C4 C27 C30 57.9(11) . . . . ?
C3 C4 C27 C30 -114.2(10) . . . . ?
C5 C4 C27B C28B -156.2(6) . . . . ?
C3 C4 C27B C28B 26.9(7) . . . . ?
C5 C4 C27B C29B -33.8(8) . . . . ?
C3 C4 C27B C29B 149.3(5) . . . . ?
C5 C4 C27B C30B 85.3(7) . . . . ?
C3 C4 C27B C30B -91.6(6) . . . . ?
C8 C9 C31 C34 -137.4(3) . . . . ?
C10 C9 C31 C34 45.9(3) . . . . ?
C8 C9 C31 C32 -16.9(4) . . . . ?
C10 C9 C31 C32 166.3(2) . . . . ?
C8 C9 C31 C33 102.9(3) . . . . ?
C10 C9 C31 C33 -73.8(3) . . . . ?
C10 C11 C35 C36 -71.9(3) . . . . ?
C12 C11 C35 C36 108.4(3) . . . . ?
C10 C11 C35 C40 109.4(3) . . . . ?
C12 C11 C35 C40 -70.3(3) . . . . ?
C40 C35 C36 C37 1.0(4) . . . . ?
C11 C35 C36 C37 -177.8(2) . . . . ?
C35 C36 C37 C38 -1.0(4) . . . . ?
C35 C36 C37 C41 177.0(2) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C41 C37 C38 C39 -177.6(2) . . . . ?
C37 C38 C39 C40 0.5(4) . . . . ?
C37 C38 C39 C45 -177.5(2) . . . . ?
C38 C39 C40 C35 -0.5(4) . . . . ?
C45 C39 C40 C35 177.5(2) . . . . ?
C36 C35 C40 C39 -0.2(4) . . . . ?
C11 C35 C40 C39 178.5(2) . . . . ?
C36 C37 C41 C44 176.2(3) . . . . ?
C38 C37 C41 C44 -5.9(4) . . . . ?
C36 C37 C41 C43 55.8(3) . . . . ?
C38 C37 C41 C43 -126.4(3) . . . . ?
C36 C37 C41 C42 -63.2(3) . . . . ?
C38 C37 C41 C42 114.7(3) . . . . ?
C40 C39 C45 C48 31.8(3) . . . . ?
C38 C39 C45 C48 -150.3(3) . . . . ?
C40 C39 C45 C47 152.4(2) . . . . ?
C38 C39 C45 C47 -29.7(3) . . . . ?
C40 C39 C45 C46 -87.8(3) . . . . ?
C38 C39 C45 C46 90.1(3) . . . . ?

_refine_diff_density_max         0.336
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_ph184_2_sq
_database_code_depnum_ccdc_archive 'CCDC 2223997'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2022-12-02 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;

_vrf_PLAT971_ph184_2_sq          
;
PROBLEM: Check Calcd Resid. Dens.  0.96Ang From Pt1             5.11 eA-3  
RESPONSE: The crystals contain a cavity with two disordered n-heptane molecules.
These rapidly move out of the crystal in the process of selecting a specimen for
measurement, causing rapid decomposition and hence lower than common quality of 
the data set. The solvent molecules were squeezed out of the model. 
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C81 H122 Br N P2 Pt Si, 2 (C7 H16)'
_chemical_formula_sum            'C95 H154 Br N P2 Pt Si'
_chemical_formula_weight         1675.21

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 '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                   15.2690(10)
_cell_length_b                   15.7982(9)
_cell_length_c                   22.2137(14)
_cell_angle_alpha                106.144(5)
_cell_angle_beta                 109.170(5)
_cell_angle_gamma                90.351(5)
_cell_volume                     4833.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    98186
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      30.04

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.950
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.892
_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.
;
_exptl_absorpt_correction_T_min  0.4198
_exptl_absorpt_correction_T_max  1.0000
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 Pilatus200K
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1062 frames, detector distance = 60 mm
;
_diffrn_reflns_number            53174
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.851
_diffrn_reflns_theta_max         25.299
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17578
_reflns_number_gt                15225
_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       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_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)+(0.0442P)²+89.9123P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         17578
_refine_ls_number_parameters     915
_refine_ls_number_restraints     336
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.1999
_refine_ls_wR_factor_gt          0.1925
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.147
_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
Pt1 Pt 0.38293(3) 0.25347(2) 0.65727(2) 0.02014(11) Uani 1 1 d . . . . .
Br1 Br 0.62228(6) 0.48849(6) 0.66791(4) 0.0233(2) Uani 1 1 d . . . . .
P1 P 0.21910(17) 0.24479(15) 0.61712(12) 0.0247(5) Uani 1 1 d . . . . .
P2 P 0.42766(17) 0.12573(14) 0.68727(11) 0.0224(5) Uani 1 1 d . . . . .
Si1 Si 0.51996(17) 0.48336(15) 0.71971(11) 0.0182(5) Uani 1 1 d . . . . .
N1 N 0.5370(5) 0.5847(5) 0.7847(3) 0.0178(15) Uani 1 1 d . . . . .
C1 C 0.5247(6) 0.3005(6) 0.7000(4) 0.0230(19) Uani 1 1 d . . . . .
H1A H 0.560298 0.256382 0.719177 0.028 Uiso 1 1 calc R U . . .
H1B H 0.547979 0.308871 0.665173 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5405(6) 0.3902(5) 0.7559(4) 0.0217(18) Uani 1 1 d . . . . .
H2A H 0.605144 0.398825 0.787690 0.026 Uiso 1 1 calc R U . . .
H2B H 0.497444 0.388810 0.780681 0.026 Uiso 1 1 calc R U . . .
C3 C 0.3796(7) 0.3582(6) 0.6135(4) 0.0236(19) Uani 1 1 d . . . . .
H3A H 0.421581 0.344821 0.587087 0.028 Uiso 1 1 calc R U . . .
H3B H 0.315723 0.352333 0.581068 0.028 Uiso 1 1 calc R U . . .
C4 C 0.4038(6) 0.4568(5) 0.6534(4) 0.0203(18) Uani 1 1 d . . . . .
H4A H 0.355856 0.475570 0.674002 0.024 Uiso 1 1 calc R U . . .
H4B H 0.401212 0.491669 0.622170 0.024 Uiso 1 1 calc R U . . .
C5 C 0.5879(6) 0.5811(6) 0.8509(4) 0.0204(18) Uani 1 1 d . . . . .
C6 C 0.6727(6) 0.5497(5) 0.8765(4) 0.0197(18) Uani 1 1 d . . . . .
C7 C 0.6983(6) 0.5446(6) 0.9412(4) 0.0242(19) Uani 1 1 d . . . . .
H7 H 0.754736 0.520427 0.958432 0.029 Uiso 1 1 calc R U . . .
C8 C 0.6452(6) 0.5734(6) 0.9828(4) 0.025(2) Uani 1 1 d . . . . .
C9 C 0.5688(6) 0.6140(6) 0.9591(4) 0.0224(19) Uani 1 1 d . . . . .
H9 H 0.535348 0.640006 0.987693 0.027 Uiso 1 1 calc R U . . .
C10 C 0.5383(6) 0.6184(5) 0.8936(4) 0.0206(18) Uani 1 1 d . . . . .
C11 C 0.4619(6) 0.6569(6) 0.8570(4) 0.0195(17) Uani 1 1 d . . . . .
C12 C 0.3984(6) 0.7088(5) 0.8769(4) 0.0199(18) Uani 1 1 d . . . . .
H12 H 0.399275 0.721597 0.921523 0.024 Uiso 1 1 calc R U . . .
C13 C 0.3334(6) 0.7424(6) 0.8320(4) 0.0222(19) Uani 1 1 d . . . . .
C14 C 0.3358(6) 0.7219(5) 0.7680(4) 0.0221(19) Uani 1 1 d . . . . .
H14 H 0.290367 0.744195 0.737066 0.027 Uiso 1 1 calc R U . . .
C15 C 0.3990(6) 0.6713(5) 0.7448(4) 0.0190(17) Uani 1 1 d . . . . .
C16 C 0.4627(6) 0.6366(5) 0.7909(4) 0.0188(17) Uani 1 1 d . . . . .
C17 C 0.7408(6) 0.5312(6) 0.8408(4) 0.0201(18) Uani 1 1 d . . . . .
C18 C 0.7748(6) 0.5992(6) 0.8241(4) 0.0232(19) Uani 1 1 d . . . . .
H18 H 0.750243 0.654718 0.832237 0.028 Uiso 1 1 calc R U . . .
C19 C 0.8439(6) 0.5887(6) 0.7956(4) 0.0238(19) Uani 1 1 d . . . . .
C20 C 0.8744(7) 0.5058(7) 0.7813(5) 0.029(2) Uani 1 1 d . . . . .
H20 H 0.920407 0.496900 0.760507 0.035 Uiso 1 1 calc R U . . .
C21 C 0.8408(6) 0.4349(6) 0.7960(4) 0.0251(19) Uani 1 1 d . . . . .
C22 C 0.7760(6) 0.4501(6) 0.8277(4) 0.0206(18) Uani 1 1 d . . . . .
H22 H 0.755017 0.403821 0.840903 0.025 Uiso 1 1 calc R U . . .
C23 C 0.8820(8) 0.6635(7) 0.7764(5) 0.035(2) Uani 1 1 d . . . . .
C24 C 0.8348(8) 0.7486(7) 0.7928(6) 0.041(3) Uani 1 1 d . . . . .
H24A H 0.862115 0.795188 0.780898 0.061 Uiso 1 1 calc R U . . .
H24B H 0.844374 0.768239 0.840587 0.061 Uiso 1 1 calc R U . . .
H24C H 0.767809 0.736654 0.767221 0.061 Uiso 1 1 calc R U . . .
C25 C 0.8638(10) 0.6350(8) 0.7015(6) 0.053(3) Uani 1 1 d . . . . .
H25A H 0.796516 0.621814 0.677260 0.079 Uiso 1 1 calc R U . . .
H25B H 0.894751 0.581863 0.689619 0.079 Uiso 1 1 calc R U . . .
H25C H 0.888407 0.682882 0.689464 0.079 Uiso 1 1 calc R U . . .
C26 C 0.9864(8) 0.6842(8) 0.8164(7) 0.054(3) Uani 1 1 d . . . . .
H26A H 1.017393 0.630396 0.807237 0.080 Uiso 1 1 calc R U . . .
H26B H 0.995677 0.705491 0.864134 0.080 Uiso 1 1 calc R U . . .
H26C H 1.012989 0.730043 0.803449 0.080 Uiso 1 1 calc R U . . .
C27 C 0.8737(7) 0.3439(6) 0.7754(5) 0.028(2) Uani 1 1 d . . . . .
C28 C 0.8430(8) 0.3121(7) 0.6998(5) 0.037(2) Uani 1 1 d . . . . .
H28A H 0.859173 0.251699 0.685356 0.056 Uiso 1 1 calc R U . . .
H28B H 0.874567 0.351535 0.684385 0.056 Uiso 1 1 calc R U . . .
H28C H 0.775344 0.312682 0.680818 0.056 Uiso 1 1 calc R U . . .
C29 C 0.9802(7) 0.3497(7) 0.8056(6) 0.041(3) Uani 1 1 d . . . . .
H29A H 1.000611 0.290970 0.791788 0.061 Uiso 1 1 calc R U . . .
H29B H 0.999559 0.370710 0.854375 0.061 Uiso 1 1 calc R U . . .
H29C H 1.008527 0.391186 0.789893 0.061 Uiso 1 1 calc R U . . .
C30 C 0.8306(8) 0.2743(7) 0.7973(6) 0.037(2) Uani 1 1 d . . . . .
H30A H 0.762530 0.268906 0.777424 0.056 Uiso 1 1 calc R U . . .
H30B H 0.848973 0.292921 0.846057 0.056 Uiso 1 1 calc R U . . .
H30C H 0.853058 0.216942 0.782362 0.056 Uiso 1 1 calc R U . . .
C31 C 0.6784(7) 0.5589(7) 1.0514(5) 0.034(2) Uani 1 1 d . . . . .
C32 C 0.7713(8) 0.6101(11) 1.0932(5) 0.061(4) Uani 1 1 d . . . . .
H32A H 0.816882 0.590562 1.071115 0.091 Uiso 1 1 calc R U . . .
H32B H 0.791697 0.599796 1.136976 0.091 Uiso 1 1 calc R U . . .
H32C H 0.766435 0.673433 1.098790 0.091 Uiso 1 1 calc R U . . .
C33 C 0.6088(7) 0.5861(7) 1.0875(5) 0.033(2) Uani 1 1 d . . . . .
H33A H 0.609649 0.650763 1.100451 0.049 Uiso 1 1 calc R U . . .
H33B H 0.626104 0.566128 1.127433 0.049 Uiso 1 1 calc R U . . .
H33C H 0.546106 0.558884 1.057713 0.049 Uiso 1 1 calc R U . . .
C34 C 0.6870(10) 0.4598(8) 1.0435(6) 0.051(3) Uani 1 1 d . . . . .
H34A H 0.626397 0.425671 1.015847 0.077 Uiso 1 1 calc R U . . .
H34B H 0.706915 0.450245 1.087501 0.077 Uiso 1 1 calc R U . . .
H34C H 0.733135 0.440412 1.021972 0.077 Uiso 1 1 calc R U . . .
C35 C 0.2684(7) 0.8066(7) 0.8546(5) 0.031(2) Uani 1 1 d . . . . .
C36 C 0.3237(9) 0.8963(8) 0.8960(8) 0.064(4) Uani 1 1 d . . . . .
H36A H 0.343598 0.923354 0.867270 0.096 Uiso 1 1 calc R U . . .
H36B H 0.378600 0.888418 0.931409 0.096 Uiso 1 1 calc R U . . .
H36C H 0.284315 0.935015 0.916022 0.096 Uiso 1 1 calc R U . . .
C37 C 0.2276(8) 0.7699(9) 0.8981(6) 0.043(3) Uani 1 1 d . . . . .
H37A H 0.196883 0.709757 0.873071 0.065 Uiso 1 1 calc R U . . .
H37B H 0.181931 0.808079 0.910216 0.065 Uiso 1 1 calc R U . . .
H37C H 0.277809 0.768350 0.938687 0.065 Uiso 1 1 calc R U . . .
C38 C 0.1859(8) 0.8174(8) 0.7968(5) 0.041(3) Uani 1 1 d . . . . .
H38A H 0.208874 0.835678 0.765471 0.062 Uiso 1 1 calc R U . . .
H38B H 0.149373 0.862612 0.813993 0.062 Uiso 1 1 calc R U . . .
H38C H 0.146414 0.760836 0.773679 0.062 Uiso 1 1 calc R U . . .
C39 C 0.3917(6) 0.6588(5) 0.6746(4) 0.0189(18) Uani 1 1 d . . . . .
C40 C 0.3059(6) 0.6316(5) 0.6251(4) 0.0187(17) Uani 1 1 d . . . . .
H40 H 0.253129 0.621398 0.636856 0.022 Uiso 1 1 calc R U . . .
C41 C 0.2944(6) 0.6187(5) 0.5584(4) 0.0192(17) Uani 1 1 d . . . . .
C42 C 0.3720(6) 0.6376(6) 0.5434(4) 0.0230(19) Uani 1 1 d . . . . .
H42 H 0.365855 0.628595 0.498058 0.028 Uiso 1 1 calc R U . . .
C43 C 0.4600(6) 0.6699(5) 0.5932(4) 0.0198(18) Uani 1 1 d . . . . .
C44 C 0.4681(6) 0.6775(5) 0.6589(4) 0.0210(18) Uani 1 1 d . . . . .
H44 H 0.527190 0.695870 0.693232 0.025 Uiso 1 1 calc R U . . .
C45 C 0.2011(6) 0.5775(6) 0.5031(4) 0.0249(19) Uani 1 1 d . . . . .
C46 C 0.1988(8) 0.4776(7) 0.4841(6) 0.049(3) Uani 1 1 d . . . . .
H46A H 0.139675 0.450834 0.448426 0.074 Uiso 1 1 calc R U . . .
H46B H 0.204478 0.457628 0.523051 0.074 Uiso 1 1 calc R U . . .
H46C H 0.250740 0.459656 0.468357 0.074 Uiso 1 1 calc R U . . .
C47 C 0.1186(8) 0.6032(8) 0.5273(5) 0.040(3) Uani 1 1 d . . . . .
H47A H 0.060025 0.575784 0.491318 0.060 Uiso 1 1 calc R U . . .
H47B H 0.118826 0.667780 0.540052 0.060 Uiso 1 1 calc R U . . .
H47C H 0.124541 0.582347 0.565964 0.060 Uiso 1 1 calc R U . . .
C48 C 0.1878(7) 0.6096(8) 0.4422(5) 0.042(3) Uani 1 1 d . . . . .
H48A H 0.241253 0.597417 0.427192 0.063 Uiso 1 1 calc R U . . .
H48B H 0.182851 0.673511 0.454094 0.063 Uiso 1 1 calc R U . . .
H48C H 0.130587 0.578498 0.406225 0.063 Uiso 1 1 calc R U . . .
C49 C 0.5411(6) 0.6942(6) 0.5733(4) 0.0224(18) Uani 1 1 d . . . . .
C50 C 0.5123(8) 0.7605(6) 0.5328(5) 0.033(2) Uani 1 1 d . . . . .
H50A H 0.563482 0.774720 0.518654 0.049 Uiso 1 1 calc R U . . .
H50B H 0.497986 0.814778 0.560610 0.049 Uiso 1 1 calc R U . . .
H50C H 0.456919 0.734147 0.493437 0.049 Uiso 1 1 calc R U . . .
C51 C 0.6278(7) 0.7361(7) 0.6340(5) 0.034(2) Uani 1 1 d . . . . .
H51A H 0.676775 0.754433 0.619279 0.052 Uiso 1 1 calc R U . . .
H51B H 0.649958 0.692823 0.658252 0.052 Uiso 1 1 calc R U . . .
H51C H 0.612328 0.787976 0.663407 0.052 Uiso 1 1 calc R U . . .
C52 C 0.5684(7) 0.6095(7) 0.5302(5) 0.030(2) Uani 1 1 d . . . . .
H52A H 0.513343 0.579273 0.491737 0.046 Uiso 1 1 calc R U . . .
H52B H 0.592027 0.569574 0.557215 0.046 Uiso 1 1 calc R U . . .
H52C H 0.616831 0.626538 0.514488 0.046 Uiso 1 1 calc R U . . .
C53 C 0.1903(6) 0.3575(6) 0.6536(4) 0.0225(19) Uani 1 1 d . . . . .
H53 H 0.205630 0.395720 0.628573 0.027 Uiso 1 1 calc R U . . .
C54 C 0.2551(7) 0.3970(6) 0.7274(4) 0.0236(19) Uani 1 1 d . . . . .
H54A H 0.238999 0.364964 0.755423 0.028 Uiso 1 1 calc R U . . .
H54B H 0.320790 0.389661 0.730816 0.028 Uiso 1 1 calc R U . . .
C55 C 0.2441(7) 0.4954(6) 0.7523(4) 0.0246(19) Uani 1 1 d . . . . .
H55A H 0.284869 0.519413 0.799590 0.029 Uiso 1 1 calc R U . . .
H55B H 0.264933 0.527546 0.726173 0.029 Uiso 1 1 calc R U . . .
C56 C 0.1450(7) 0.5120(6) 0.7467(5) 0.030(2) Uani 1 1 d . . . . .
H56A H 0.140649 0.576585 0.760330 0.036 Uiso 1 1 calc R U . . .
H56B H 0.126147 0.486164 0.776987 0.036 Uiso 1 1 calc R U . . .
C57 C 0.0792(7) 0.4702(6) 0.6747(5) 0.028(2) Uani 1 1 d . . . . .
H57A H 0.093664 0.500724 0.645119 0.034 Uiso 1 1 calc R U . . .
H57B H 0.013948 0.477763 0.672156 0.034 Uiso 1 1 calc R U . . .
C58 C 0.0903(7) 0.3704(6) 0.6507(5) 0.027(2) Uani 1 1 d . . . . .
H58A H 0.073908 0.339528 0.679338 0.033 Uiso 1 1 calc R U . . .
H58B H 0.047156 0.344133 0.604320 0.033 Uiso 1 1 calc R U . . .
C59 C 0.1741(11) 0.2335(9) 0.5230(7) 0.026(2) Uani 0.597(10) 1 d D U P A 1
H59 H 0.223612 0.267550 0.516141 0.031 Uiso 0.597(10) 1 calc R U P A 1
C60 C 0.0846(11) 0.2720(11) 0.4938(7) 0.025(3) Uani 0.597(10) 1 d D U P A 1
H60A H 0.090927 0.335842 0.518045 0.030 Uiso 0.597(10) 1 calc R U P A 1
H60B H 0.032585 0.242310 0.500302 0.030 Uiso 0.597(10) 1 calc R U P A 1
C61 C 0.0614(11) 0.2607(10) 0.4197(7) 0.029(2) Uani 0.597(10) 1 d D U P A 1
H61A H 0.000612 0.283194 0.402498 0.034 Uiso 0.597(10) 1 calc R U P A 1
H61B H 0.109387 0.296879 0.413801 0.034 Uiso 0.597(10) 1 calc R U P A 1
C62 C 0.0568(12) 0.1662(9) 0.3797(7) 0.028(2) Uani 0.597(10) 1 d D U P A 1
H62A H 0.004111 0.130833 0.381109 0.034 Uiso 0.597(10) 1 calc R U P A 1
H62B H 0.045615 0.162907 0.332572 0.034 Uiso 0.597(10) 1 calc R U P A 1
C63 C 0.1446(12) 0.1291(11) 0.4065(7) 0.031(2) Uani 0.597(10) 1 d D U P A 1
H63A H 0.195450 0.160506 0.399996 0.037 Uiso 0.597(10) 1 calc R U P A 1
H63B H 0.138505 0.065906 0.380525 0.037 Uiso 0.597(10) 1 calc R U P A 1
C64 C 0.1719(11) 0.1357(9) 0.4810(7) 0.027(2) Uani 0.597(10) 1 d D U P A 1
H64A H 0.234154 0.115034 0.496576 0.033 Uiso 0.597(10) 1 calc R U P A 1
H64B H 0.126341 0.097149 0.487236 0.033 Uiso 0.597(10) 1 calc R U P A 1
C59B C 0.1580(14) 0.2036(17) 0.5303(9) 0.025(3) Uani 0.403(10) 1 d D U P A 2
H59B H 0.132312 0.141597 0.522499 0.030 Uiso 0.403(10) 1 calc R U P A 2
C60B C 0.0759(15) 0.2478(16) 0.4965(9) 0.027(3) Uani 0.403(10) 1 d D U P A 2
H60C H 0.097585 0.309713 0.502321 0.032 Uiso 0.403(10) 1 calc R U P A 2
H60D H 0.028822 0.249536 0.518495 0.032 Uiso 0.403(10) 1 calc R U P A 2
C61B C 0.0307(14) 0.1999(15) 0.4224(9) 0.027(2) Uani 0.403(10) 1 d D U P A 2
H61C H 0.001126 0.140875 0.416735 0.033 Uiso 0.403(10) 1 calc R U P A 2
H61D H -0.018963 0.233896 0.402233 0.033 Uiso 0.403(10) 1 calc R U P A 2
C62B C 0.0994(15) 0.1884(16) 0.3864(10) 0.029(3) Uani 0.403(10) 1 d D U P A 2
H62C H 0.067863 0.152726 0.339372 0.034 Uiso 0.403(10) 1 calc R U P A 2
H62D H 0.122681 0.247150 0.386711 0.034 Uiso 0.403(10) 1 calc R U P A 2
C63B C 0.1786(16) 0.1440(15) 0.4179(9) 0.027(3) Uani 0.403(10) 1 d D U P A 2
H63C H 0.223611 0.139166 0.393866 0.032 Uiso 0.403(10) 1 calc R U P A 2
H63D H 0.155863 0.083256 0.414019 0.032 Uiso 0.403(10) 1 calc R U P A 2
C64B C 0.2286(14) 0.1948(15) 0.4920(9) 0.027(3) Uani 0.403(10) 1 d D U P A 2
H64C H 0.254774 0.254425 0.496053 0.033 Uiso 0.403(10) 1 calc R U P A 2
H64D H 0.280642 0.162707 0.511669 0.033 Uiso 0.403(10) 1 calc R U P A 2
C65 C 0.1463(7) 0.1647(6) 0.6334(6) 0.036(2) Uani 1 1 d . . . . .
H65 H 0.168475 0.105980 0.617356 0.044 Uiso 1 1 calc R U . . .
C66 C 0.0400(8) 0.1491(7) 0.5985(7) 0.049(3) Uani 1 1 d . . . . .
H66A H 0.011450 0.203294 0.613987 0.059 Uiso 1 1 calc R U . . .
H66B H 0.024378 0.135066 0.549615 0.059 Uiso 1 1 calc R U . . .
C67 C 0.0017(8) 0.0718(7) 0.6150(8) 0.055(4) Uani 1 1 d . . . . .
H67A H -0.067110 0.063611 0.594442 0.066 Uiso 1 1 calc R U . . .
H67B H 0.025661 0.016852 0.595068 0.066 Uiso 1 1 calc R U . . .
C68 C 0.0280(8) 0.0856(8) 0.6890(8) 0.058(4) Uani 1 1 d . . . . .
H68A H 0.004552 0.032168 0.696384 0.069 Uiso 1 1 calc R U . . .
H68B H -0.002337 0.136230 0.708220 0.069 Uiso 1 1 calc R U . . .
C69 C 0.1330(8) 0.1038(7) 0.7248(7) 0.049(3) Uani 1 1 d . . . . .
H69A H 0.162901 0.050013 0.710575 0.058 Uiso 1 1 calc R U . . .
H69B H 0.147048 0.118510 0.773557 0.058 Uiso 1 1 calc R U . . .
C70 C 0.1722(7) 0.1809(7) 0.7087(6) 0.041(3) Uani 1 1 d . . . . .
H70A H 0.147732 0.235996 0.727760 0.049 Uiso 1 1 calc R U . . .
H70B H 0.240971 0.189277 0.729766 0.049 Uiso 1 1 calc R U . . .
C71 C 0.3383(7) 0.0281(5) 0.6516(5) 0.025(2) Uani 1 1 d . . . . .
H71 H 0.281482 0.050343 0.660961 0.030 Uiso 1 1 calc R U . . .
C72 C 0.3104(8) -0.0032(6) 0.5755(5) 0.037(2) Uani 1 1 d . . . . .
H72A H 0.297649 0.048583 0.558254 0.045 Uiso 1 1 calc R U . . .
H72B H 0.362977 -0.029888 0.563280 0.045 Uiso 1 1 calc R U . . .
C73 C 0.2249(9) -0.0704(7) 0.5432(6) 0.049(3) Uani 1 1 d . . . . .
H73A H 0.170932 -0.042055 0.551981 0.059 Uiso 1 1 calc R U . . .
H73B H 0.210598 -0.090259 0.494257 0.059 Uiso 1 1 calc R U . . .
C74 C 0.2388(10) -0.1498(7) 0.5691(7) 0.052(3) Uani 1 1 d . . . . .
H74A H 0.179812 -0.189493 0.550104 0.063 Uiso 1 1 calc R U . . .
H74B H 0.286783 -0.183221 0.554814 0.063 Uiso 1 1 calc R U . . .
C75 C 0.2686(9) -0.1216(7) 0.6430(6) 0.046(3) Uani 1 1 d . . . . .
H75A H 0.281133 -0.174622 0.658750 0.055 Uiso 1 1 calc R U . . .
H75B H 0.216812 -0.095290 0.656545 0.055 Uiso 1 1 calc R U . . .
C76 C 0.3567(8) -0.0536(6) 0.6779(5) 0.033(2) Uani 1 1 d . . . . .
H76A H 0.410760 -0.080774 0.668230 0.039 Uiso 1 1 calc R U . . .
H76B H 0.371162 -0.035260 0.726790 0.039 Uiso 1 1 calc R U . . .
C77 C 0.4748(7) 0.1275(6) 0.7760(4) 0.0281(18) Uani 1 1 d . U . B 1
H77 H 0.484467 0.065758 0.778195 0.034 Uiso 1 1 calc R U . B 1
C78 C 0.4132(6) 0.1618(5) 0.8103(4) 0.02014(11) Uani 1 1 d . U . B 1
H78A H 0.348587 0.135804 0.782214 0.024 Uiso 1 1 calc R U . B 1
H78B H 0.415812 0.226856 0.818522 0.024 Uiso 1 1 calc R U . B 1
C79 C 0.4403(8) 0.1398(8) 0.8808(5) 0.042(2) Uani 1 1 d . U . B 1
H79A H 0.392759 0.156996 0.902057 0.051 Uiso 1 1 calc R U . B 1
H79B H 0.447111 0.076045 0.874829 0.051 Uiso 1 1 calc R U . B 1
C80 C 0.5324(8) 0.1959(8) 0.9214(5) 0.044(2) Uani 1 1 d . U . B 1
H80A H 0.522010 0.259184 0.928926 0.053 Uiso 1 1 calc R U . B 1
H80B H 0.556080 0.185159 0.965479 0.053 Uiso 1 1 calc R U . B 1
C81 C 0.6059(8) 0.1775(8) 0.8888(5) 0.040(2) Uani 1 1 d . U . B 1
H81A H 0.622821 0.116465 0.885991 0.048 Uiso 1 1 calc R U . B 1
H81B H 0.662732 0.219303 0.915985 0.048 Uiso 1 1 calc R U . B 1
C82 C 0.5674(7) 0.1884(7) 0.8177(5) 0.0326(18) Uani 1 1 d . U . B 1
H82A H 0.556396 0.250924 0.820944 0.039 Uiso 1 1 calc R U . B 1
H82B H 0.613831 0.172797 0.795180 0.039 Uiso 1 1 calc R U . B 1
C83 C 0.5283(7) 0.0930(6) 0.6595(4) 0.025(2) Uani 1 1 d . . . . .
H83 H 0.579819 0.140131 0.690525 0.030 Uiso 1 1 calc R U . . .
C84 C 0.5691(8) 0.0069(6) 0.6685(5) 0.034(2) Uani 1 1 d . . . . .
H84A H 0.575849 0.003199 0.713511 0.041 Uiso 1 1 calc R U . . .
H84B H 0.526490 -0.044822 0.635076 0.041 Uiso 1 1 calc R U . . .
C85 C 0.6634(8) 0.0058(7) 0.6597(5) 0.039(3) Uani 1 1 d . . . . .
H85A H 0.688162 -0.051055 0.663211 0.047 Uiso 1 1 calc R U . . .
H85B H 0.707231 0.054150 0.696148 0.047 Uiso 1 1 calc R U . . .
C86 C 0.6589(8) 0.0173(7) 0.5922(5) 0.039(3) Uani 1 1 d . . . . .
H86A H 0.722816 0.021592 0.590690 0.046 Uiso 1 1 calc R U . . .
H86B H 0.622713 -0.035437 0.555780 0.046 Uiso 1 1 calc R U . . .
C87 C 0.6136(7) 0.1001(7) 0.5815(5) 0.032(2) Uani 1 1 d . . . . .
H87A H 0.654758 0.153370 0.613690 0.039 Uiso 1 1 calc R U . . .
H87B H 0.605765 0.102214 0.535893 0.039 Uiso 1 1 calc R U . . .
C88 C 0.5191(7) 0.1008(6) 0.5904(5) 0.029(2) Uani 1 1 d . . . . .
H88A H 0.475922 0.050675 0.555427 0.034 Uiso 1 1 calc R U . . .
H88B H 0.492720 0.156523 0.585399 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
Pt1 C1 2.093(9) . ?
Pt1 C3 2.132(8) . ?
Pt1 P2 2.334(2) . ?
Pt1 P1 2.352(2) . ?
Br1 Si1 2.237(2) . ?
P1 C59B 1.77(2) . ?
P1 C53 1.860(9) . ?
P1 C65 1.862(10) . ?
P1 C59 1.929(16) . ?
P2 C77 1.856(9) . ?
P2 C71 1.859(9) . ?
P2 C83 1.862(9) . ?
Si1 N1 1.783(7) . ?
Si1 C2 1.846(9) . ?
Si1 C4 1.850(9) . ?
N1 C16 1.426(11) . ?
N1 C5 1.436(11) . ?
C1 C2 1.557(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.537(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.388(12) . ?
C5 C10 1.410(12) . ?
C6 C7 1.386(12) . ?
C6 C17 1.487(12) . ?
C7 C8 1.407(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.359(13) . ?
C8 C31 1.523(12) . ?
C9 C10 1.396(12) . ?
C9 H9 0.9500 . ?
C10 C11 1.433(12) . ?
C11 C12 1.379(12) . ?
C11 C16 1.417(11) . ?
C12 C13 1.384(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(12) . ?
C13 C35 1.523(12) . ?
C14 C15 1.395(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(12) . ?
C15 C39 1.482(11) . ?
C17 C18 1.381(12) . ?
C17 C22 1.385(12) . ?
C18 C19 1.387(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(13) . ?
C19 C23 1.534(13) . ?
C20 C21 1.390(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(12) . ?
C21 C27 1.525(13) . ?
C22 H22 0.9500 . ?
C23 C25 1.525(16) . ?
C23 C26 1.529(16) . ?
C23 C24 1.541(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.518(13) . ?
C27 C29 1.533(14) . ?
C27 C30 1.541(14) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.495(16) . ?
C31 C33 1.526(13) . ?
C31 C34 1.537(16) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.522(15) . ?
C35 C38 1.527(14) . ?
C35 C37 1.537(14) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.376(12) . ?
C39 C44 1.376(12) . ?
C40 C41 1.389(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(12) . ?
C41 C45 1.535(12) . ?
C42 C43 1.411(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.393(12) . ?
C43 C49 1.524(12) . ?
C44 H44 0.9500 . ?
C45 C46 1.512(14) . ?
C45 C48 1.527(13) . ?
C45 C47 1.540(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C51 1.525(13) . ?
C49 C50 1.540(12) . ?
C49 C52 1.561(13) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C58 1.525(13) . ?
C53 C54 1.552(12) . ?
C53 H53 1.0000 . ?
C54 C55 1.529(12) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.507(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.534(14) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.548(12) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.518(16) . ?
C59 C64 1.561(17) . ?
C59 H59 1.0000 . ?
C60 C61 1.523(16) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.498(17) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.475(19) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.541(17) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C59B C60B 1.519(17) . ?
C59B C64B 1.564(18) . ?
C59B H59B 1.0000 . ?
C60B C61B 1.521(17) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B C62B 1.498(18) . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?
C62B C63B 1.474(19) . ?
C62B H62C 0.9900 . ?
C62B H62D 0.9900 . ?
C63B C64B 1.538(18) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B H64C 0.9900 . ?
C64B H64D 0.9900 . ?
C65 C70 1.531(16) . ?
C65 C66 1.537(15) . ?
C65 H65 1.0000 . ?
C66 C67 1.533(16) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.51(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.521(16) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.532(14) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.531(14) . ?
C71 C76 1.549(11) . ?
C71 H71 1.0000 . ?
C72 C73 1.514(15) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.508(16) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.484(17) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.548(15) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.415(13) . ?
C77 C82 1.552(14) . ?
C77 H77 1.0000 . ?
C78 C79 1.619(13) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.511(17) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.512(16) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.554(13) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.535(12) . ?
C83 C88 1.534(12) . ?
C83 H83 1.0000 . ?
C84 C85 1.516(15) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.538(14) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.524(13) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.518(14) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 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
C1 Pt1 C3 81.7(4) . . ?
C1 Pt1 P2 86.0(3) . . ?
C3 Pt1 P2 159.1(3) . . ?
C1 Pt1 P1 163.4(2) . . ?
C3 Pt1 P1 86.0(3) . . ?
P2 Pt1 P1 108.96(9) . . ?
C59B P1 C53 112.0(8) . . ?
C59B P1 C65 90.9(8) . . ?
C53 P1 C65 106.9(4) . . ?
C53 P1 C59 102.0(5) . . ?
C65 P1 C59 109.0(6) . . ?
C59B P1 Pt1 119.4(6) . . ?
C53 P1 Pt1 105.5(3) . . ?
C65 P1 Pt1 121.4(3) . . ?
C59 P1 Pt1 110.1(5) . . ?
C77 P2 C71 101.0(4) . . ?
C77 P2 C83 101.5(4) . . ?
C71 P2 C83 107.8(4) . . ?
C77 P2 Pt1 121.4(3) . . ?
C71 P2 Pt1 116.9(3) . . ?
C83 P2 Pt1 106.8(3) . . ?
N1 Si1 C2 109.5(4) . . ?
N1 Si1 C4 116.1(4) . . ?
C2 Si1 C4 107.5(4) . . ?
N1 Si1 Br1 109.1(3) . . ?
C2 Si1 Br1 108.7(3) . . ?
C4 Si1 Br1 105.7(3) . . ?
C16 N1 C5 105.6(6) . . ?
C16 N1 Si1 122.4(6) . . ?
C5 N1 Si1 115.5(5) . . ?
C2 C1 Pt1 110.6(6) . . ?
C2 C1 H1A 109.5 . . ?
Pt1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 Si1 110.7(6) . . ?
C1 C2 H2A 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 Pt1 124.2(6) . . ?
C4 C3 H3A 106.3 . . ?
Pt1 C3 H3A 106.3 . . ?
C4 C3 H3B 106.3 . . ?
Pt1 C3 H3B 106.3 . . ?
H3A C3 H3B 106.4 . . ?
C3 C4 Si1 114.0(6) . . ?
C3 C4 H4A 108.7 . . ?
Si1 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
Si1 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C6 C5 C10 119.5(8) . . ?
C6 C5 N1 131.2(8) . . ?
C10 C5 N1 109.2(7) . . ?
C7 C6 C5 117.6(8) . . ?
C7 C6 C17 119.0(8) . . ?
C5 C6 C17 123.0(7) . . ?
C6 C7 C8 123.4(8) . . ?
C6 C7 H7 118.3 . . ?
C8 C7 H7 118.3 . . ?
C9 C8 C7 117.3(8) . . ?
C9 C8 C31 124.6(8) . . ?
C7 C8 C31 118.1(8) . . ?
C8 C9 C10 121.3(8) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C5 119.9(8) . . ?
C9 C10 C11 132.5(8) . . ?
C5 C10 C11 107.6(7) . . ?
C12 C11 C16 121.5(8) . . ?
C12 C11 C10 131.2(8) . . ?
C16 C11 C10 107.2(7) . . ?
C11 C12 C13 120.0(8) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 117.3(8) . . ?
C14 C13 C35 121.7(8) . . ?
C12 C13 C35 120.7(8) . . ?
C13 C14 C15 125.8(8) . . ?
C13 C14 H14 117.1 . . ?
C15 C14 H14 117.1 . . ?
C14 C15 C16 115.7(8) . . ?
C14 C15 C39 117.5(8) . . ?
C16 C15 C39 126.8(8) . . ?
C15 C16 C11 119.7(8) . . ?
C15 C16 N1 130.6(7) . . ?
C11 C16 N1 109.7(7) . . ?
C18 C17 C22 118.7(8) . . ?
C18 C17 C6 118.6(8) . . ?
C22 C17 C6 122.6(8) . . ?
C17 C18 C19 121.7(8) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 117.4(8) . . ?
C20 C19 C23 120.2(8) . . ?
C18 C19 C23 122.3(8) . . ?
C19 C20 C21 122.8(9) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C22 C21 C20 117.6(8) . . ?
C22 C21 C27 122.4(8) . . ?
C20 C21 C27 120.0(8) . . ?
C21 C22 C17 121.7(8) . . ?
C21 C22 H22 119.2 . . ?
C17 C22 H22 119.2 . . ?
C25 C23 C26 111.4(10) . . ?
C25 C23 C19 109.7(9) . . ?
C26 C23 C19 107.9(9) . . ?
C25 C23 C24 107.4(9) . . ?
C26 C23 C24 108.4(9) . . ?
C19 C23 C24 112.0(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C21 108.2(8) . . ?
C28 C27 C29 109.9(9) . . ?
C21 C27 C29 110.2(8) . . ?
C28 C27 C30 107.3(8) . . ?
C21 C27 C30 112.6(8) . . ?
C29 C27 C30 108.7(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C8 110.6(9) . . ?
C32 C31 C33 109.3(9) . . ?
C8 C31 C33 111.5(8) . . ?
C32 C31 C34 108.9(10) . . ?
C8 C31 C34 109.4(8) . . ?
C33 C31 C34 107.1(9) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C13 C35 C36 109.4(8) . . ?
C13 C35 C38 113.1(8) . . ?
C36 C35 C38 110.0(10) . . ?
C13 C35 C37 108.5(8) . . ?
C36 C35 C37 109.1(10) . . ?
C38 C35 C37 106.7(9) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 119.9(8) . . ?
C40 C39 C15 119.0(8) . . ?
C44 C39 C15 121.1(8) . . ?
C39 C40 C41 121.7(8) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C42 C41 C40 117.6(8) . . ?
C42 C41 C45 121.2(8) . . ?
C40 C41 C45 121.0(8) . . ?
C41 C42 C43 122.3(8) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C44 C43 C42 117.4(8) . . ?
C44 C43 C49 123.2(8) . . ?
C42 C43 C49 119.4(8) . . ?
C39 C44 C43 121.0(8) . . ?
C39 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C46 C45 C48 110.3(9) . . ?
C46 C45 C41 109.0(8) . . ?
C48 C45 C41 111.0(8) . . ?
C46 C45 C47 108.0(9) . . ?
C48 C45 C47 107.5(8) . . ?
C41 C45 C47 111.0(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43 C49 C51 112.0(7) . . ?
C43 C49 C50 109.2(7) . . ?
C51 C49 C50 108.6(8) . . ?
C43 C49 C52 110.2(7) . . ?
C51 C49 C52 107.3(8) . . ?
C50 C49 C52 109.4(7) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 107.9(7) . . ?
C58 C53 P1 119.1(6) . . ?
C54 C53 P1 110.6(6) . . ?
C58 C53 H53 106.1 . . ?
C54 C53 H53 106.1 . . ?
P1 C53 H53 106.1 . . ?
C55 C54 C53 109.9(7) . . ?
C55 C54 H54A 109.7 . . ?
C53 C54 H54A 109.7 . . ?
C55 C54 H54B 109.7 . . ?
C53 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
C56 C55 C54 112.7(8) . . ?
C56 C55 H55A 109.1 . . ?
C54 C55 H55A 109.1 . . ?
C56 C55 H55B 109.1 . . ?
C54 C55 H55B 109.1 . . ?
H55A C55 H55B 107.8 . . ?
C55 C56 C57 110.2(7) . . ?
C55 C56 H56A 109.6 . . ?
C57 C56 H56A 109.6 . . ?
C55 C56 H56B 109.6 . . ?
C57 C56 H56B 109.6 . . ?
H56A C56 H56B 108.1 . . ?
C56 C57 C58 110.4(8) . . ?
C56 C57 H57A 109.6 . . ?
C58 C57 H57A 109.6 . . ?
C56 C57 H57B 109.6 . . ?
C58 C57 H57B 109.6 . . ?
H57A C57 H57B 108.1 . . ?
C53 C58 C57 110.3(7) . . ?
C53 C58 H58A 109.6 . . ?
C57 C58 H58A 109.6 . . ?
C53 C58 H58B 109.6 . . ?
C57 C58 H58B 109.6 . . ?
H58A C58 H58B 108.1 . . ?
C60 C59 C64 110.9(11) . . ?
C60 C59 P1 119.1(10) . . ?
C64 C59 P1 110.7(10) . . ?
C60 C59 H59 104.9 . . ?
C64 C59 H59 104.9 . . ?
P1 C59 H59 104.9 . . ?
C59 C60 C61 112.3(12) . . ?
C59 C60 H60A 109.1 . . ?
C61 C60 H60A 109.1 . . ?
C59 C60 H60B 109.1 . . ?
C61 C60 H60B 109.1 . . ?
H60A C60 H60B 107.9 . . ?
C62 C61 C60 112.7(12) . . ?
C62 C61 H61A 109.0 . . ?
C60 C61 H61A 109.0 . . ?
C62 C61 H61B 109.0 . . ?
C60 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
C63 C62 C61 110.4(13) . . ?
C63 C62 H62A 109.6 . . ?
C61 C62 H62A 109.6 . . ?
C63 C62 H62B 109.6 . . ?
C61 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
C62 C63 C64 114.1(12) . . ?
C62 C63 H63A 108.7 . . ?
C64 C63 H63A 108.7 . . ?
C62 C63 H63B 108.7 . . ?
C64 C63 H63B 108.7 . . ?
H63A C63 H63B 107.6 . . ?
C63 C64 C59 110.3(12) . . ?
C63 C64 H64A 109.6 . . ?
C59 C64 H64A 109.6 . . ?
C63 C64 H64B 109.6 . . ?
C59 C64 H64B 109.6 . . ?
H64A C64 H64B 108.1 . . ?
C60B C59B C64B 108.7(16) . . ?
C60B C59B P1 120.9(14) . . ?
C64B C59B P1 109.6(13) . . ?
C60B C59B H59B 105.5 . . ?
C64B C59B H59B 105.5 . . ?
P1 C59B H59B 105.5 . . ?
C59B C60B C61B 112.5(15) . . ?
C59B C60B H60C 109.1 . . ?
C61B C60B H60C 109.1 . . ?
C59B C60B H60D 109.1 . . ?
C61B C60B H60D 109.1 . . ?
H60C C60B H60D 107.8 . . ?
C62B C61B C60B 112.3(16) . . ?
C62B C61B H61C 109.1 . . ?
C60B C61B H61C 109.1 . . ?
C62B C61B H61D 109.1 . . ?
C60B C61B H61D 109.1 . . ?
H61C C61B H61D 107.9 . . ?
C63B C62B C61B 111.3(16) . . ?
C63B C62B H62C 109.4 . . ?
C61B C62B H62C 109.4 . . ?
C63B C62B H62D 109.4 . . ?
C61B C62B H62D 109.4 . . ?
H62C C62B H62D 108.0 . . ?
C62B C63B C64B 111.8(15) . . ?
C62B C63B H63C 109.2 . . ?
C64B C63B H63C 109.2 . . ?
C62B C63B H63D 109.2 . . ?
C64B C63B H63D 109.2 . . ?
H63C C63B H63D 107.9 . . ?
C63B C64B C59B 109.7(16) . . ?
C63B C64B H64C 109.7 . . ?
C59B C64B H64C 109.7 . . ?
C63B C64B H64D 109.7 . . ?
C59B C64B H64D 109.7 . . ?
H64C C64B H64D 108.2 . . ?
C70 C65 C66 110.8(9) . . ?
C70 C65 P1 109.9(7) . . ?
C66 C65 P1 121.2(8) . . ?
C70 C65 H65 104.4 . . ?
C66 C65 H65 104.4 . . ?
P1 C65 H65 104.4 . . ?
C67 C66 C65 108.8(10) . . ?
C67 C66 H66A 109.9 . . ?
C65 C66 H66A 109.9 . . ?
C67 C66 H66B 109.9 . . ?
C65 C66 H66B 109.9 . . ?
H66A C66 H66B 108.3 . . ?
C68 C67 C66 113.1(10) . . ?
C68 C67 H67A 108.9 . . ?
C66 C67 H67A 108.9 . . ?
C68 C67 H67B 108.9 . . ?
C66 C67 H67B 108.9 . . ?
H67A C67 H67B 107.8 . . ?
C67 C68 C69 112.0(11) . . ?
C67 C68 H68A 109.2 . . ?
C69 C68 H68A 109.2 . . ?
C67 C68 H68B 109.2 . . ?
C69 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
C68 C69 C70 110.2(10) . . ?
C68 C69 H69A 109.6 . . ?
C70 C69 H69A 109.6 . . ?
C68 C69 H69B 109.6 . . ?
C70 C69 H69B 109.6 . . ?
H69A C69 H69B 108.1 . . ?
C65 C70 C69 112.0(9) . . ?
C65 C70 H70A 109.2 . . ?
C69 C70 H70A 109.2 . . ?
C65 C70 H70B 109.2 . . ?
C69 C70 H70B 109.2 . . ?
H70A C70 H70B 107.9 . . ?
C72 C71 C76 108.7(8) . . ?
C72 C71 P2 109.9(6) . . ?
C76 C71 P2 119.9(7) . . ?
C72 C71 H71 105.8 . . ?
C76 C71 H71 105.8 . . ?
P2 C71 H71 105.8 . . ?
C73 C72 C71 111.9(9) . . ?
C73 C72 H72A 109.2 . . ?
C71 C72 H72A 109.2 . . ?
C73 C72 H72B 109.2 . . ?
C71 C72 H72B 109.2 . . ?
H72A C72 H72B 107.9 . . ?
C74 C73 C72 111.8(10) . . ?
C74 C73 H73A 109.3 . . ?
C72 C73 H73A 109.3 . . ?
C74 C73 H73B 109.3 . . ?
C72 C73 H73B 109.3 . . ?
H73A C73 H73B 107.9 . . ?
C75 C74 C73 110.6(9) . . ?
C75 C74 H74A 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C75 C74 H74B 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 108.1 . . ?
C74 C75 C76 113.8(10) . . ?
C74 C75 H75A 108.8 . . ?
C76 C75 H75A 108.8 . . ?
C74 C75 H75B 108.8 . . ?
C76 C75 H75B 108.8 . . ?
H75A C75 H75B 107.7 . . ?
C75 C76 C71 108.8(8) . . ?
C75 C76 H76A 109.9 . . ?
C71 C76 H76A 109.9 . . ?
C75 C76 H76B 109.9 . . ?
C71 C76 H76B 109.9 . . ?
H76A C76 H76B 108.3 . . ?
C78 C77 C82 103.5(8) . . ?
C78 C77 P2 111.5(7) . . ?
C82 C77 P2 114.5(7) . . ?
C78 C77 H77 109.0 . . ?
C82 C77 H77 109.0 . . ?
P2 C77 H77 109.0 . . ?
C77 C78 C79 111.2(8) . . ?
C77 C78 H78A 109.4 . . ?
C79 C78 H78A 109.4 . . ?
C77 C78 H78B 109.4 . . ?
C79 C78 H78B 109.4 . . ?
H78A C78 H78B 108.0 . . ?
C80 C79 C78 102.8(9) . . ?
C80 C79 H79A 111.2 . . ?
C78 C79 H79A 111.2 . . ?
C80 C79 H79B 111.2 . . ?
C78 C79 H79B 111.2 . . ?
H79A C79 H79B 109.1 . . ?
C81 C80 C79 113.7(9) . . ?
C81 C80 H80A 108.8 . . ?
C79 C80 H80A 108.8 . . ?
C81 C80 H80B 108.8 . . ?
C79 C80 H80B 108.8 . . ?
H80A C80 H80B 107.7 . . ?
C80 C81 C82 109.4(9) . . ?
C80 C81 H81A 109.8 . . ?
C82 C81 H81A 109.8 . . ?
C80 C81 H81B 109.8 . . ?
C82 C81 H81B 109.8 . . ?
H81A C81 H81B 108.2 . . ?
C77 C82 C81 110.3(8) . . ?
C77 C82 H82A 109.6 . . ?
C81 C82 H82A 109.6 . . ?
C77 C82 H82B 109.6 . . ?
C81 C82 H82B 109.6 . . ?
H82A C82 H82B 108.1 . . ?
C84 C83 C88 110.6(7) . . ?
C84 C83 P2 118.7(7) . . ?
C88 C83 P2 115.1(6) . . ?
C84 C83 H83 103.4 . . ?
C88 C83 H83 103.4 . . ?
P2 C83 H83 103.4 . . ?
C85 C84 C83 109.2(9) . . ?
C85 C84 H84A 109.8 . . ?
C83 C84 H84A 109.8 . . ?
C85 C84 H84B 109.8 . . ?
C83 C84 H84B 109.8 . . ?
H84A C84 H84B 108.3 . . ?
C84 C85 C86 112.6(9) . . ?
C84 C85 H85A 109.1 . . ?
C86 C85 H85A 109.1 . . ?
C84 C85 H85B 109.1 . . ?
C86 C85 H85B 109.1 . . ?
H85A C85 H85B 107.8 . . ?
C87 C86 C85 111.4(8) . . ?
C87 C86 H86A 109.4 . . ?
C85 C86 H86A 109.4 . . ?
C87 C86 H86B 109.4 . . ?
C85 C86 H86B 109.4 . . ?
H86A C86 H86B 108.0 . . ?
C88 C87 C86 111.2(8) . . ?
C88 C87 H87A 109.4 . . ?
C86 C87 H87A 109.4 . . ?
C88 C87 H87B 109.4 . . ?
C86 C87 H87B 109.4 . . ?
H87A C87 H87B 108.0 . . ?
C87 C88 C83 110.6(8) . . ?
C87 C88 H88A 109.5 . . ?
C83 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C83 C88 H88B 109.5 . . ?
H88A C88 H88B 108.1 . . ?

_refine_diff_density_max         4.597
_refine_diff_density_min         -2.054
_refine_diff_density_rms         0.185




