# 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_frash
_database_code_depnum_ccdc_archive 'CCDC 2195995'
loop_
_audit_author_name
_audit_author_address
'Peter G. Jones'
;TU Braunschweig
Germany
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2023-02-24 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         'C69 H57 Br3 P2 Pd, C H Cl3, 0.5(C4 H10 O)'
_chemical_formula_sum            'C72 H63 Br3 Cl3 O0.5 P2 Pd'
_chemical_formula_weight         1449.63

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'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   13.4054(5)
_cell_length_b                   14.5302(7)
_cell_length_c                   18.0084(7)
_cell_angle_alpha                72.181(5)
_cell_angle_beta                 85.818(5)
_cell_angle_gamma                76.627(4)
_cell_volume                     3248.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    19239
_cell_measurement_theta_min      2.1771
_cell_measurement_theta_max      30.8142

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             1460
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    2.345
_shelx_estimated_absorpt_T_min   0.494
_shelx_estimated_absorpt_T_max   0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94041
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.40 (release 27-04-2009 CrysAlis171 .NET)
(compiled Apr 27 2009,10:20:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            54851
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_av_R_equivalents  0.0414
_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       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.181
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13267
_reflns_number_gt                9113
_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_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.40 (release 27-04-2009 CrysAlis171 .NET)
(compiled Apr 27 2009,10:20:11)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.40 (release 27-04-2009 CrysAlis171 .NET)
(compiled Apr 27 2009,10:20:11)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.40 (release 27-04-2009 CrysAlis171 .NET)
(compiled Apr 27 2009,10:20:11)
;
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 For the use of the solvent mask, see below.
;

_smtbx_masks_special_details     
;
A solvent mask was calculated using Olex2, and 174 electrons were
found in a volume of 676Å³ in 1 void per unit cell.
This is consistent with the presence of 1[CHCl3], 0.5[C4H10O] per asymmetric
unit, which accounts for 158 electrons per unit cell. However, the assignment
of solvent content should be regarded as tentative.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.683 0.000 -0.078 675.5 173.7 '2 chloroform,1 ether'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         13267
_refine_ls_number_parameters     679
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0491
_refine_ls_wR_factor_gt          0.0482
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_restrained_S_all      0.843
_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
Pd1 Pd 0.26794(2) 0.49626(2) 0.23529(2) 0.01345(5) Uani 1 1 d . . . . .
Br1 Br 0.41658(2) 0.36712(2) 0.21029(2) 0.02611(7) Uani 1 1 d . . . . .
Br2 Br 0.10150(2) 0.90517(2) 0.22187(2) 0.03734(8) Uani 1 1 d . . . . .
Br3 Br -0.11471(2) 0.61562(2) 0.39364(2) 0.02497(7) Uani 1 1 d . . . . .
P1 P 0.35393(4) 0.49301(5) 0.34446(4) 0.01555(15) Uani 1 1 d . . . . .
P2 P 0.17017(4) 0.49186(5) 0.13259(3) 0.01407(14) Uani 1 1 d . . . . .
C1 C 0.15469(16) 0.60151(18) 0.26012(12) 0.0133(5) Uani 1 1 d . . . . .
C2 C 0.16385(16) 0.70034(18) 0.23527(12) 0.0140(5) Uani 1 1 d . . . . .
C3 C 0.08617(17) 0.77074(18) 0.25592(13) 0.0181(6) Uani 1 1 d . . . . .
C4 C 0.00108(17) 0.74805(19) 0.30097(13) 0.0179(6) Uani 1 1 d . . . . .
C5 C -0.00343(16) 0.64795(19) 0.32486(13) 0.0159(6) Uani 1 1 d . . . . .
C6 C 0.06967(16) 0.57395(18) 0.30536(12) 0.0138(5) Uani 1 1 d . . . . .
C7 C 0.25298(17) 0.73274(18) 0.18994(13) 0.0195(6) Uani 1 1 d . . . . .
H7 H 0.286620 0.772096 0.208615 0.023 Uiso 1 1 calc R U . . .
C8 C 0.28945(17) 0.71111(18) 0.12537(13) 0.0204(6) Uani 1 1 d . . . . .
H8 H 0.256143 0.670160 0.108310 0.024 Uiso 1 1 calc R U . . .
C9 C -0.07598(17) 0.82282(19) 0.32700(15) 0.0243(6) Uani 1 1 d . . . . .
H9 H -0.084040 0.812385 0.381610 0.029 Uiso 1 1 calc R U . . .
C10 C -0.13537(19) 0.9041(2) 0.27993(15) 0.0286(7) Uani 1 1 d . . . . .
H10 H -0.132464 0.911151 0.225650 0.034 Uiso 1 1 calc R U . . .
C11 C 0.06818(17) 0.46794(18) 0.33257(12) 0.0147(5) Uani 1 1 d . . . . .
H11 H 0.130992 0.424475 0.353278 0.018 Uiso 1 1 calc R U . . .
C12 C -0.00890(16) 0.42433(18) 0.33226(13) 0.0158(6) Uani 1 1 d . . . . .
H12 H -0.073641 0.466126 0.314440 0.019 Uiso 1 1 calc R U . . .
C21 C 0.30068(17) 0.58730(18) 0.39292(13) 0.0168(6) Uani 1 1 d . . . . .
C22 C 0.34304(19) 0.6681(2) 0.38560(14) 0.0255(6) Uani 1 1 d . . . . .
H22 H 0.404050 0.674581 0.356030 0.031 Uiso 1 1 calc R U . . .
C23 C 0.2968(2) 0.7398(2) 0.42125(15) 0.0356(7) Uani 1 1 d . . . . .
H23 H 0.326849 0.794575 0.416425 0.043 Uiso 1 1 calc R U . . .
C24 C 0.2077(2) 0.7318(2) 0.46354(15) 0.0349(7) Uani 1 1 d . . . . .
H24 H 0.176043 0.781195 0.487466 0.042 Uiso 1 1 calc R U . . .
C25 C 0.16464(19) 0.6523(2) 0.47108(14) 0.0291(7) Uani 1 1 d . . . . .
H25 H 0.103286 0.646810 0.500363 0.035 Uiso 1 1 calc R U . . .
C26 C 0.20998(17) 0.58069(19) 0.43640(13) 0.0217(6) Uani 1 1 d . . . . .
H26 H 0.179506 0.526057 0.441955 0.026 Uiso 1 1 calc R U . . .
C31 C 0.36080(16) 0.37929(19) 0.42469(13) 0.0181(6) Uani 1 1 d . . . . .
C32 C 0.34300(17) 0.2942(2) 0.41385(15) 0.0237(6) Uani 1 1 d . . . . .
H32 H 0.326841 0.294554 0.363256 0.028 Uiso 1 1 calc R U . . .
C33 C 0.3484(2) 0.2089(2) 0.47545(16) 0.0343(7) Uani 1 1 d . . . . .
H33 H 0.335747 0.151335 0.466775 0.041 Uiso 1 1 calc R U . . .
C34 C 0.3720(2) 0.2061(2) 0.54961(16) 0.0388(8) Uani 1 1 d . . . . .
H34 H 0.375980 0.147033 0.591797 0.047 Uiso 1 1 calc R U . . .
C35 C 0.38975(19) 0.2908(2) 0.56156(15) 0.0320(7) Uani 1 1 d . . . . .
H35 H 0.406134 0.289722 0.612299 0.038 Uiso 1 1 calc R U . . .
C36 C 0.38380(17) 0.3763(2) 0.50045(14) 0.0237(6) Uani 1 1 d . . . . .
H36 H 0.395375 0.434047 0.509531 0.028 Uiso 1 1 calc R U . . .
C41 C 0.48564(16) 0.50766(18) 0.32271(13) 0.0157(6) Uani 1 1 d . . . . .
C42 C 0.50735(17) 0.5642(2) 0.24916(14) 0.0258(7) Uani 1 1 d . . . . .
H42 H 0.455867 0.588588 0.210071 0.031 Uiso 1 1 calc R U . . .
C43 C 0.60346(18) 0.5859(2) 0.23150(14) 0.0298(7) Uani 1 1 d . . . . .
H43 H 0.617197 0.626054 0.180971 0.036 Uiso 1 1 calc R U . . .
C44 C 0.67900(17) 0.5488(2) 0.28788(14) 0.0263(7) Uani 1 1 d . . . . .
H44 H 0.744679 0.563950 0.276258 0.032 Uiso 1 1 calc R U . . .
C45 C 0.65945(17) 0.4902(2) 0.36037(14) 0.0236(6) Uani 1 1 d . . . . .
H45 H 0.712141 0.463304 0.398524 0.028 Uiso 1 1 calc R U . . .
C46 C 0.56291(16) 0.46996(18) 0.37831(13) 0.0190(6) Uani 1 1 d . . . . .
H46 H 0.549526 0.430025 0.429002 0.023 Uiso 1 1 calc R U . . .
C51 C 0.03775(16) 0.56458(19) 0.12495(12) 0.0152(6) Uani 1 1 d . . . . .
C52 C 0.01947(17) 0.66592(19) 0.11368(13) 0.0173(6) Uani 1 1 d . . . . .
H52 H 0.075833 0.697243 0.106049 0.021 Uiso 1 1 calc R U . . .
C53 C -0.07899(18) 0.7222(2) 0.11331(13) 0.0226(6) Uani 1 1 d . . . . .
H53 H -0.090139 0.791181 0.106825 0.027 Uiso 1 1 calc R U . . .
C54 C -0.16150(18) 0.6768(2) 0.12253(14) 0.0266(7) Uani 1 1 d . . . . .
H54 H -0.229523 0.714933 0.121860 0.032 Uiso 1 1 calc R U . . .
C55 C -0.14487(17) 0.5769(2) 0.13261(13) 0.0234(6) Uani 1 1 d . . . . .
H55 H -0.201638 0.546518 0.138044 0.028 Uiso 1 1 calc R U . . .
C56 C -0.04598(17) 0.52005(19) 0.13495(12) 0.0182(6) Uani 1 1 d . . . . .
H56 H -0.035226 0.450667 0.143364 0.022 Uiso 1 1 calc R U . . .
C61 C 0.15618(16) 0.36718(18) 0.14262(13) 0.0146(5) Uani 1 1 d . . . . .
C62 C 0.12009(16) 0.34480(19) 0.08016(14) 0.0193(6) Uani 1 1 d . . . . .
H62 H 0.107218 0.393871 0.030938 0.023 Uiso 1 1 calc R U . . .
C63 C 0.10342(17) 0.2514(2) 0.09060(14) 0.0228(6) Uani 1 1 d . . . . .
H63 H 0.078323 0.236685 0.048511 0.027 Uiso 1 1 calc R U . . .
C64 C 0.12278(18) 0.1794(2) 0.16126(15) 0.0249(6) Uani 1 1 d . . . . .
H64 H 0.110985 0.115349 0.167804 0.030 Uiso 1 1 calc R U . . .
C65 C 0.15938(17) 0.20000(19) 0.22277(14) 0.0232(6) Uani 1 1 d . . . . .
H65 H 0.173307 0.150060 0.271484 0.028 Uiso 1 1 calc R U . . .
C66 C 0.17572(16) 0.29363(18) 0.21329(13) 0.0182(6) Uani 1 1 d . . . . .
H66 H 0.200648 0.307562 0.255810 0.022 Uiso 1 1 calc R U . . .
C71 C 0.22185(16) 0.53291(18) 0.03322(13) 0.0148(5) Uani 1 1 d . . . . .
C72 C 0.16909(18) 0.60946(19) -0.02607(13) 0.0210(6) Uani 1 1 d . . . . .
H72 H 0.102000 0.643178 -0.016637 0.025 Uiso 1 1 calc R U . . .
C73 C 0.21292(18) 0.63788(19) -0.09951(14) 0.0259(6) Uani 1 1 d . . . . .
H73 H 0.175948 0.691276 -0.139718 0.031 Uiso 1 1 calc R U . . .
C74 C 0.30985(18) 0.5890(2) -0.11440(15) 0.0241(6) Uani 1 1 d . . . . .
H74 H 0.339925 0.608677 -0.164561 0.029 Uiso 1 1 calc R U . . .
C75 C 0.36228(18) 0.5118(2) -0.05615(14) 0.0237(6) Uani 1 1 d . . . . .
H75 H 0.428801 0.477524 -0.066233 0.028 Uiso 1 1 calc R U . . .
C76 C 0.31933(17) 0.48320(19) 0.01727(14) 0.0210(6) Uani 1 1 d . . . . .
H76 H 0.356472 0.429358 0.057082 0.025 Uiso 1 1 calc R U . . .
C81 C 0.37582(17) 0.74346(19) 0.07714(14) 0.0233(6) Uani 1 1 d . . . . .
C82 C 0.3967(2) 0.7218(2) 0.00725(15) 0.0322(7) Uani 1 1 d . . . . .
H82 H 0.355140 0.686258 -0.008481 0.039 Uiso 1 1 calc R U . . .
C83 C 0.4766(2) 0.7507(2) -0.04026(16) 0.0427(8) Uani 1 1 d . . . . .
H83 H 0.488834 0.734808 -0.087992 0.051 Uiso 1 1 calc R U . . .
C84 C 0.5387(2) 0.8019(3) -0.01975(18) 0.0491(9) Uani 1 1 d . . . . .
C85 C 0.5190(2) 0.8231(3) 0.05010(18) 0.0637(12) Uani 1 1 d . . . . .
H85 H 0.561632 0.857513 0.065913 0.076 Uiso 1 1 calc R U . . .
C86 C 0.4383(2) 0.7953(2) 0.09803(16) 0.0486(9) Uani 1 1 d . . . . .
H86 H 0.425849 0.811954 0.145443 0.058 Uiso 1 1 calc R U . . .
C87 C 0.6280(2) 0.8326(3) -0.07047(18) 0.0767(13) Uani 1 1 d . . . . .
H87A H 0.639393 0.800500 -0.111876 0.115 Uiso 1 1 calc R U . . .
H87B H 0.689892 0.812401 -0.038453 0.115 Uiso 1 1 calc R U . . .
H87C H 0.612377 0.904727 -0.093813 0.115 Uiso 1 1 calc R U . . .
C91 C -0.20417(18) 0.9826(2) 0.30533(15) 0.0264(6) Uani 1 1 d . . . . .
C92 C -0.22494(19) 0.9742(2) 0.38432(15) 0.0304(7) Uani 1 1 d . . . . .
H92 H -0.197273 0.913935 0.422889 0.036 Uiso 1 1 calc R U . . .
C93 C -0.28532(19) 1.0527(2) 0.40723(16) 0.0333(7) Uani 1 1 d . . . . .
H93 H -0.298010 1.044917 0.461154 0.040 Uiso 1 1 calc R U . . .
C94 C -0.32742(18) 1.1422(2) 0.35277(17) 0.0313(7) Uani 1 1 d . . . . .
C95 C -0.31123(18) 1.1495(2) 0.27478(16) 0.0305(7) Uani 1 1 d . . . . .
H95 H -0.342141 1.208751 0.236444 0.037 Uiso 1 1 calc R U . . .
C96 C -0.2502(2) 1.0714(2) 0.25118(16) 0.0363(7) Uani 1 1 d . . . . .
H96 H -0.239909 1.078958 0.197072 0.044 Uiso 1 1 calc R U . . .
C97 C -0.3848(2) 1.2280(2) 0.37857(17) 0.0462(9) Uani 1 1 d . . . . .
H97A H -0.421104 1.203840 0.427383 0.069 Uiso 1 1 calc R U . . .
H97B H -0.434454 1.271250 0.338364 0.069 Uiso 1 1 calc R U . . .
H97C H -0.336613 1.265318 0.386917 0.069 Uiso 1 1 calc R U . . .
C101 C -0.00192(17) 0.31733(19) 0.35711(13) 0.0165(6) Uani 1 1 d . . . . .
C102 C -0.07130(18) 0.2777(2) 0.32921(14) 0.0236(6) Uani 1 1 d . . . . .
H102 H -0.128178 0.320938 0.298933 0.028 Uiso 1 1 calc R U . . .
C103 C -0.05845(19) 0.1762(2) 0.34504(15) 0.0302(7) Uani 1 1 d . . . . .
H103 H -0.106115 0.151141 0.324471 0.036 Uiso 1 1 calc R U . . .
C104 C 0.0219(2) 0.1106(2) 0.38995(15) 0.0274(7) Uani 1 1 d . . . . .
C105 C 0.08793(19) 0.1499(2) 0.42101(14) 0.0266(6) Uani 1 1 d . . . . .
H105 H 0.142448 0.106343 0.453738 0.032 Uiso 1 1 calc R U . . .
C106 C 0.07611(18) 0.25099(19) 0.40537(13) 0.0209(6) Uani 1 1 d . . . . .
H106 H 0.122117 0.275617 0.428000 0.025 Uiso 1 1 calc R U . . .
C107 C 0.0419(2) -0.0002(2) 0.40338(16) 0.0392(8) Uani 1 1 d . . . . .
H10A H 0.085836 -0.017532 0.361543 0.059 Uiso 1 1 calc R U . . .
H10B H -0.023313 -0.019814 0.403599 0.059 Uiso 1 1 calc R U . . .
H10C H 0.076227 -0.034931 0.453685 0.059 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
Pd1 C1 2.022(2) . ?
Pd1 P1 2.3334(6) . ?
Pd1 P2 2.3679(6) . ?
Pd1 Br1 2.5201(3) . ?
Br2 C3 1.915(2) . ?
Br3 C5 1.918(2) . ?
P1 C31 1.821(3) . ?
P1 C21 1.827(2) . ?
P1 C41 1.827(2) . ?
P2 C61 1.817(2) . ?
P2 C51 1.835(2) . ?
P2 C71 1.843(2) . ?
C1 C2 1.399(3) . ?
C1 C6 1.414(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.483(3) . ?
C3 C4 1.394(3) . ?
C4 C5 1.399(3) . ?
C4 C9 1.480(3) . ?
C5 C6 1.390(3) . ?
C6 C11 1.471(3) . ?
C7 C8 1.327(3) . ?
C8 C81 1.473(3) . ?
C9 C10 1.341(3) . ?
C10 C91 1.460(3) . ?
C11 C12 1.332(3) . ?
C12 C101 1.463(3) . ?
C21 C22 1.386(3) . ?
C21 C26 1.403(3) . ?
C22 C23 1.391(3) . ?
C23 C24 1.378(3) . ?
C24 C25 1.373(4) . ?
C25 C26 1.376(3) . ?
C31 C32 1.384(3) . ?
C31 C36 1.406(3) . ?
C32 C33 1.378(3) . ?
C33 C34 1.381(3) . ?
C34 C35 1.386(4) . ?
C35 C36 1.375(3) . ?
C41 C42 1.379(3) . ?
C41 C46 1.389(3) . ?
C42 C43 1.388(3) . ?
C43 C44 1.382(3) . ?
C44 C45 1.368(3) . ?
C45 C46 1.386(3) . ?
C51 C52 1.388(3) . ?
C51 C56 1.395(3) . ?
C52 C53 1.382(3) . ?
C53 C54 1.389(3) . ?
C54 C55 1.372(3) . ?
C55 C56 1.387(3) . ?
C61 C66 1.385(3) . ?
C61 C62 1.407(3) . ?
C62 C63 1.381(3) . ?
C63 C64 1.374(3) . ?
C64 C65 1.381(3) . ?
C65 C66 1.385(3) . ?
C71 C72 1.377(3) . ?
C71 C76 1.396(3) . ?
C72 C73 1.389(3) . ?
C73 C74 1.380(3) . ?
C74 C75 1.369(3) . ?
C75 C76 1.384(3) . ?
C81 C82 1.383(3) . ?
C81 C86 1.386(3) . ?
C82 C83 1.383(3) . ?
C83 C84 1.372(4) . ?
C84 C85 1.377(4) . ?
C84 C87 1.518(3) . ?
C85 C86 1.389(3) . ?
C91 C96 1.395(4) . ?
C91 C92 1.403(3) . ?
C92 C93 1.392(3) . ?
C93 C94 1.390(4) . ?
C94 C95 1.380(3) . ?
C94 C97 1.491(3) . ?
C95 C96 1.397(3) . ?
C101 C106 1.390(3) . ?
C101 C102 1.393(3) . ?
C102 C103 1.386(3) . ?
C103 C104 1.380(4) . ?
C104 C105 1.387(3) . ?
C104 C107 1.514(3) . ?
C105 C106 1.381(3) . ?

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 Pd1 P1 87.39(6) . . ?
C1 Pd1 P2 91.06(6) . . ?
P1 Pd1 P2 174.70(2) . . ?
C1 Pd1 Br1 176.23(6) . . ?
P1 Pd1 Br1 88.986(18) . . ?
P2 Pd1 Br1 92.642(18) . . ?
C31 P1 C21 101.65(11) . . ?
C31 P1 C41 106.59(11) . . ?
C21 P1 C41 103.18(10) . . ?
C31 P1 Pd1 113.63(8) . . ?
C21 P1 Pd1 117.74(8) . . ?
C41 P1 Pd1 112.72(7) . . ?
C61 P2 C51 103.80(10) . . ?
C61 P2 C71 103.67(10) . . ?
C51 P2 C71 103.83(11) . . ?
C61 P2 Pd1 111.96(8) . . ?
C51 P2 Pd1 115.59(7) . . ?
C71 P2 Pd1 116.51(7) . . ?
C2 C1 C6 120.8(2) . . ?
C2 C1 Pd1 119.42(15) . . ?
C6 C1 Pd1 119.75(17) . . ?
C3 C2 C1 118.02(19) . . ?
C3 C2 C7 119.0(2) . . ?
C1 C2 C7 123.0(2) . . ?
C4 C3 C2 123.9(2) . . ?
C4 C3 Br2 119.06(18) . . ?
C2 C3 Br2 117.05(16) . . ?
C3 C4 C5 115.6(2) . . ?
C3 C4 C9 122.7(2) . . ?
C5 C4 C9 121.6(2) . . ?
C6 C5 C4 123.9(2) . . ?
C6 C5 Br3 120.60(18) . . ?
C4 C5 Br3 115.36(17) . . ?
C5 C6 C1 117.8(2) . . ?
C5 C6 C11 124.6(2) . . ?
C1 C6 C11 117.5(2) . . ?
C8 C7 C2 125.2(2) . . ?
C7 C8 C81 127.3(2) . . ?
C10 C9 C4 125.4(2) . . ?
C9 C10 C91 125.3(2) . . ?
C12 C11 C6 129.1(2) . . ?
C11 C12 C101 125.3(2) . . ?
C22 C21 C26 118.2(2) . . ?
C22 C21 P1 122.91(18) . . ?
C26 C21 P1 118.79(18) . . ?
C21 C22 C23 120.5(2) . . ?
C24 C23 C22 120.3(3) . . ?
C25 C24 C23 120.0(2) . . ?
C24 C25 C26 120.3(2) . . ?
C25 C26 C21 120.8(2) . . ?
C32 C31 C36 118.0(2) . . ?
C32 C31 P1 121.85(18) . . ?
C36 C31 P1 120.13(19) . . ?
C33 C32 C31 120.9(2) . . ?
C32 C33 C34 120.8(3) . . ?
C33 C34 C35 119.0(3) . . ?
C36 C35 C34 120.4(2) . . ?
C35 C36 C31 120.8(2) . . ?
C42 C41 C46 118.7(2) . . ?
C42 C41 P1 118.28(18) . . ?
C46 C41 P1 122.89(18) . . ?
C41 C42 C43 120.9(2) . . ?
C44 C43 C42 119.6(2) . . ?
C45 C44 C43 120.2(2) . . ?
C44 C45 C46 120.2(2) . . ?
C45 C46 C41 120.5(2) . . ?
C52 C51 C56 118.5(2) . . ?
C52 C51 P2 119.54(17) . . ?
C56 C51 P2 121.80(19) . . ?
C53 C52 C51 121.4(2) . . ?
C52 C53 C54 119.3(2) . . ?
C55 C54 C53 120.1(2) . . ?
C54 C55 C56 120.6(2) . . ?
C55 C56 C51 120.1(2) . . ?
C66 C61 C62 118.7(2) . . ?
C66 C61 P2 120.45(17) . . ?
C62 C61 P2 120.76(19) . . ?
C63 C62 C61 119.8(2) . . ?
C64 C63 C62 120.7(2) . . ?
C63 C64 C65 120.1(2) . . ?
C64 C65 C66 119.9(2) . . ?
C61 C66 C65 120.8(2) . . ?
C72 C71 C76 118.4(2) . . ?
C72 C71 P2 123.46(18) . . ?
C76 C71 P2 118.10(19) . . ?
C71 C72 C73 120.7(2) . . ?
C74 C73 C72 120.4(2) . . ?
C75 C74 C73 119.3(2) . . ?
C74 C75 C76 120.7(2) . . ?
C75 C76 C71 120.5(2) . . ?
C82 C81 C86 117.5(2) . . ?
C82 C81 C8 119.2(2) . . ?
C86 C81 C8 123.3(2) . . ?
C81 C82 C83 121.5(3) . . ?
C84 C83 C82 121.2(3) . . ?
C83 C84 C85 117.7(3) . . ?
C83 C84 C87 121.9(3) . . ?
C85 C84 C87 120.4(3) . . ?
C84 C85 C86 121.7(3) . . ?
C81 C86 C85 120.4(3) . . ?
C96 C91 C92 116.8(2) . . ?
C96 C91 C10 120.8(2) . . ?
C92 C91 C10 122.3(3) . . ?
C93 C92 C91 121.2(3) . . ?
C94 C93 C92 121.3(3) . . ?
C95 C94 C93 117.9(3) . . ?
C95 C94 C97 121.6(3) . . ?
C93 C94 C97 120.5(3) . . ?
C94 C95 C96 121.2(3) . . ?
C91 C96 C95 121.4(3) . . ?
C106 C101 C102 117.3(2) . . ?
C106 C101 C12 122.2(2) . . ?
C102 C101 C12 120.4(2) . . ?
C103 C102 C101 120.9(3) . . ?
C104 C103 C102 121.6(2) . . ?
C103 C104 C105 117.5(3) . . ?
C103 C104 C107 122.6(2) . . ?
C105 C104 C107 119.9(3) . . ?
C106 C105 C104 121.4(3) . . ?
C105 C106 C101 121.2(2) . . ?

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
C1 Pd1 P1 C31 110.54(10) . . . . ?
Br1 Pd1 P1 C31 -70.47(8) . . . . ?
C1 Pd1 P1 C21 -8.09(11) . . . . ?
Br1 Pd1 P1 C21 170.89(9) . . . . ?
C1 Pd1 P1 C41 -128.05(11) . . . . ?
Br1 Pd1 P1 C41 50.93(9) . . . . ?
C1 Pd1 P2 C61 -125.94(10) . . . . ?
Br1 Pd1 P2 C61 54.75(7) . . . . ?
C1 Pd1 P2 C51 -7.36(11) . . . . ?
Br1 Pd1 P2 C51 173.33(9) . . . . ?
C1 Pd1 P2 C71 114.99(11) . . . . ?
Br1 Pd1 P2 C71 -64.32(9) . . . . ?
P1 Pd1 C1 C2 82.87(17) . . . . ?
P2 Pd1 C1 C2 -102.20(17) . . . . ?
P1 Pd1 C1 C6 -94.20(17) . . . . ?
P2 Pd1 C1 C6 80.73(17) . . . . ?
C6 C1 C2 C3 -0.6(3) . . . . ?
Pd1 C1 C2 C3 -177.59(16) . . . . ?
C6 C1 C2 C7 178.0(2) . . . . ?
Pd1 C1 C2 C7 0.9(3) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C7 C2 C3 C4 -177.4(2) . . . . ?
C1 C2 C3 Br2 179.44(16) . . . . ?
C7 C2 C3 Br2 0.9(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
Br2 C3 C4 C5 -178.72(17) . . . . ?
C2 C3 C4 C9 175.2(2) . . . . ?
Br2 C3 C4 C9 -3.0(3) . . . . ?
C3 C4 C5 C6 -0.9(3) . . . . ?
C9 C4 C5 C6 -176.7(2) . . . . ?
C3 C4 C5 Br3 175.22(16) . . . . ?
C9 C4 C5 Br3 -0.6(3) . . . . ?
C4 C5 C6 C1 1.5(3) . . . . ?
Br3 C5 C6 C1 -174.44(15) . . . . ?
C4 C5 C6 C11 177.4(2) . . . . ?
Br3 C5 C6 C11 1.5(3) . . . . ?
C2 C1 C6 C5 -0.7(3) . . . . ?
Pd1 C1 C6 C5 176.33(16) . . . . ?
C2 C1 C6 C11 -177.0(2) . . . . ?
Pd1 C1 C6 C11 0.1(3) . . . . ?
C3 C2 C7 C8 -130.0(3) . . . . ?
C1 C2 C7 C8 51.5(4) . . . . ?
C2 C7 C8 C81 178.3(2) . . . . ?
C3 C4 C9 C10 61.9(3) . . . . ?
C5 C4 C9 C10 -122.6(3) . . . . ?
C4 C9 C10 C91 -173.7(2) . . . . ?
C5 C6 C11 C12 48.7(4) . . . . ?
C1 C6 C11 C12 -135.4(2) . . . . ?
C6 C11 C12 C101 176.8(2) . . . . ?
C31 P1 C21 C22 130.5(2) . . . . ?
C41 P1 C21 C22 20.2(2) . . . . ?
Pd1 P1 C21 C22 -104.6(2) . . . . ?
C31 P1 C21 C26 -52.7(2) . . . . ?
C41 P1 C21 C26 -163.08(19) . . . . ?
Pd1 P1 C21 C26 72.1(2) . . . . ?
C26 C21 C22 C23 0.6(4) . . . . ?
P1 C21 C22 C23 177.35(19) . . . . ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C25 C26 C21 0.1(4) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
P1 C21 C26 C25 -177.15(18) . . . . ?
C21 P1 C31 C32 144.56(19) . . . . ?
C41 P1 C31 C32 -107.72(19) . . . . ?
Pd1 P1 C31 C32 17.0(2) . . . . ?
C21 P1 C31 C36 -34.9(2) . . . . ?
C41 P1 C31 C36 72.9(2) . . . . ?
Pd1 P1 C31 C36 -162.37(16) . . . . ?
C36 C31 C32 C33 -0.4(3) . . . . ?
P1 C31 C32 C33 -179.87(19) . . . . ?
C31 C32 C33 C34 -0.2(4) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C33 C34 C35 C36 0.1(4) . . . . ?
C34 C35 C36 C31 -0.7(4) . . . . ?
C32 C31 C36 C35 0.9(3) . . . . ?
P1 C31 C36 C35 -179.68(18) . . . . ?
C31 P1 C41 C42 156.51(19) . . . . ?
C21 P1 C41 C42 -96.9(2) . . . . ?
Pd1 P1 C41 C42 31.2(2) . . . . ?
C31 P1 C41 C46 -27.9(2) . . . . ?
C21 P1 C41 C46 78.8(2) . . . . ?
Pd1 P1 C41 C46 -153.18(18) . . . . ?
C46 C41 C42 C43 -2.1(4) . . . . ?
P1 C41 C42 C43 173.7(2) . . . . ?
C41 C42 C43 C44 1.3(4) . . . . ?
C42 C43 C44 C45 0.6(4) . . . . ?
C43 C44 C45 C46 -1.7(4) . . . . ?
C44 C45 C46 C41 0.9(4) . . . . ?
C42 C41 C46 C45 1.0(4) . . . . ?
P1 C41 C46 C45 -174.63(18) . . . . ?
C61 P2 C51 C52 -177.70(18) . . . . ?
C71 P2 C51 C52 -69.58(19) . . . . ?
Pd1 P2 C51 C52 59.3(2) . . . . ?
C61 P2 C51 C56 6.3(2) . . . . ?
C71 P2 C51 C56 114.44(19) . . . . ?
Pd1 P2 C51 C56 -116.69(17) . . . . ?
C56 C51 C52 C53 0.9(3) . . . . ?
P2 C51 C52 C53 -175.21(17) . . . . ?
C51 C52 C53 C54 -1.6(3) . . . . ?
C52 C53 C54 C55 0.6(4) . . . . ?
C53 C54 C55 C56 1.0(4) . . . . ?
C54 C55 C56 C51 -1.7(3) . . . . ?
C52 C51 C56 C55 0.7(3) . . . . ?
P2 C51 C56 C55 176.76(17) . . . . ?
C51 P2 C61 C66 -108.37(18) . . . . ?
C71 P2 C61 C66 143.38(18) . . . . ?
Pd1 P2 C61 C66 16.99(19) . . . . ?
C51 P2 C61 C62 68.18(19) . . . . ?
C71 P2 C61 C62 -40.06(19) . . . . ?
Pd1 P2 C61 C62 -166.46(15) . . . . ?
C66 C61 C62 C63 1.0(3) . . . . ?
P2 C61 C62 C63 -175.63(17) . . . . ?
C61 C62 C63 C64 -0.7(3) . . . . ?
C62 C63 C64 C65 -0.1(4) . . . . ?
C63 C64 C65 C66 0.5(3) . . . . ?
C62 C61 C66 C65 -0.5(3) . . . . ?
P2 C61 C66 C65 176.11(17) . . . . ?
C64 C65 C66 C61 -0.2(3) . . . . ?
C61 P2 C71 C72 114.5(2) . . . . ?
C51 P2 C71 C72 6.3(2) . . . . ?
Pd1 P2 C71 C72 -122.00(18) . . . . ?
C61 P2 C71 C76 -65.01(19) . . . . ?
C51 P2 C71 C76 -173.23(18) . . . . ?
Pd1 P2 C71 C76 58.45(19) . . . . ?
C76 C71 C72 C73 -1.4(3) . . . . ?
P2 C71 C72 C73 179.03(17) . . . . ?
C71 C72 C73 C74 0.7(4) . . . . ?
C72 C73 C74 C75 0.3(4) . . . . ?
C73 C74 C75 C76 -0.5(4) . . . . ?
C74 C75 C76 C71 -0.2(4) . . . . ?
C72 C71 C76 C75 1.2(3) . . . . ?
P2 C71 C76 C75 -179.23(17) . . . . ?
C7 C8 C81 C82 -173.5(3) . . . . ?
C7 C8 C81 C86 6.4(4) . . . . ?
C86 C81 C82 C83 -0.1(4) . . . . ?
C8 C81 C82 C83 179.8(3) . . . . ?
C81 C82 C83 C84 0.2(5) . . . . ?
C82 C83 C84 C85 0.4(5) . . . . ?
C82 C83 C84 C87 178.9(3) . . . . ?
C83 C84 C85 C86 -1.0(5) . . . . ?
C87 C84 C85 C86 -179.5(3) . . . . ?
C82 C81 C86 C85 -0.5(5) . . . . ?
C8 C81 C86 C85 179.6(3) . . . . ?
C84 C85 C86 C81 1.1(5) . . . . ?
C9 C10 C91 C96 169.6(2) . . . . ?
C9 C10 C91 C92 -8.5(4) . . . . ?
C96 C91 C92 C93 -2.5(4) . . . . ?
C10 C91 C92 C93 175.6(2) . . . . ?
C91 C92 C93 C94 0.1(4) . . . . ?
C92 C93 C94 C95 2.8(4) . . . . ?
C92 C93 C94 C97 -175.0(2) . . . . ?
C93 C94 C95 C96 -3.2(4) . . . . ?
C97 C94 C95 C96 174.6(2) . . . . ?
C92 C91 C96 C95 2.2(4) . . . . ?
C10 C91 C96 C95 -176.1(2) . . . . ?
C94 C95 C96 C91 0.7(4) . . . . ?
C11 C12 C101 C106 20.2(3) . . . . ?
C11 C12 C101 C102 -156.3(2) . . . . ?
C106 C101 C102 C103 -4.1(3) . . . . ?
C12 C101 C102 C103 172.5(2) . . . . ?
C101 C102 C103 C104 1.2(4) . . . . ?
C102 C103 C104 C105 2.0(4) . . . . ?
C102 C103 C104 C107 -175.6(2) . . . . ?
C103 C104 C105 C106 -2.3(4) . . . . ?
C107 C104 C105 C106 175.4(2) . . . . ?
C104 C105 C106 C101 -0.7(4) . . . . ?
C102 C101 C106 C105 3.9(3) . . . . ?
C12 C101 C106 C105 -172.6(2) . . . . ?

_refine_diff_density_max         0.707
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.063




####################################################################### 
# 
# 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_brash
_database_code_depnum_ccdc_archive 'CCDC 2195996'
loop_
_audit_author_name
_audit_author_address
'Peter G. Jones'
;TU Braunschweig
Germany
;
_audit_update_record             
;
2022-08-10 deposited with the CCDC.	2023-02-24 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            'C46 H43 Br3 P2 Pd'
_chemical_formula_weight         1003.87

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'
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.3541(3)
_cell_length_b                   40.7113(11)
_cell_length_c                   8.9369(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4131.02(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    36231
_cell_measurement_theta_min      2.2742
_cell_measurement_theta_max      30.0206

_exptl_crystal_description       lath
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    3.460
_shelx_estimated_absorpt_T_min   0.478
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76811
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.40 (release 27-04-2009 CrysAlis171 .NET)
(compiled Apr 27 2009,10:20:11)
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 16.1419
_diffrn_reflns_number            97954
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.333
_diffrn_reflns_theta_max         29.127
_diffrn_reflns_theta_full        29.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11034
_reflns_number_gt                9007
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.873
_reflns_Friedel_fraction_max     0.984
_reflns_Friedel_fraction_full    0.989

_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       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.40 (release 27-04-2009 CrysAlis171 .NET)
(compiled Apr 27 2009,10:20:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.40 (release 27-04-2009 CrysAlis171 .NET)
(compiled Apr 27 2009,10:20:11)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.40 (release 27-04-2009 CrysAlis171 .NET)
(compiled Apr 27 2009,10:20:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          
;
 ?
;

# start Validation Reply Form
_vrf_PLAT987_brash               
;
PROBLEM: The Flack x is >> 0 - Do a BASF/TWIN Refinement Please Check
RESPONSE: We regard the value of 0.015(2) as being near enough to zero.
;
# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0111P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3471 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(2)
_chemical_absolute_configuration .
_refine_ls_number_reflns         11034
_refine_ls_number_parameters     473
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0250
_refine_ls_wR_factor_ref         0.0326
_refine_ls_wR_factor_gt          0.0320
_refine_ls_goodness_of_fit_ref   0.843
_refine_ls_restrained_S_all      0.842
_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
Pd1 Pd 0.41070(2) 0.33818(2) 0.74111(3) 0.01154(5) Uani 1 1 d . . . . .
Br1 Br 0.23521(3) 0.30231(2) 0.79571(4) 0.02475(9) Uani 1 1 d . . . . .
Br2 Br 0.63731(3) 0.46532(2) 0.81448(4) 0.02573(9) Uani 1 1 d . . . . .
Br3 Br 0.85939(3) 0.37202(2) 0.45119(4) 0.02808(9) Uani 1 1 d . . . . .
P1 P 0.30119(8) 0.36708(2) 0.56694(9) 0.0148(2) Uani 1 1 d . . . . .
P2 P 0.52284(8) 0.30784(2) 0.90696(9) 0.0158(2) Uani 1 1 d . . . . .
C1 C 0.5477(3) 0.36845(7) 0.7055(3) 0.0107(7) Uani 1 1 d . . . . .
C2 C 0.5460(3) 0.40027(7) 0.7696(3) 0.0100(7) Uani 1 1 d . . . . .
C3 C 0.6392(3) 0.42146(6) 0.7369(4) 0.0142(6) Uani 1 1 d . . . . .
C4 C 0.7363(3) 0.41314(7) 0.6499(3) 0.0129(7) Uani 1 1 d . . . . .
C5 C 0.7342(3) 0.38186(8) 0.5877(3) 0.0150(7) Uani 1 1 d . . . . .
C6 C 0.6438(3) 0.35886(7) 0.6125(3) 0.0125(7) Uani 1 1 d . . . . .
C7 C 0.4491(3) 0.41207(8) 0.8653(3) 0.0142(7) Uani 1 1 d . . . . .
H7 H 0.435113 0.435070 0.861883 0.017 Uiso 1 1 calc R U . . .
C8 C 0.3785(3) 0.39528(7) 0.9554(4) 0.0157(8) Uani 1 1 d . . . . .
H8 H 0.391278 0.372241 0.960446 0.019 Uiso 1 1 calc R U . . .
C9 C 0.8336(3) 0.43678(7) 0.6233(4) 0.0175(8) Uani 1 1 d . . . . .
H9 H 0.826438 0.451269 0.540489 0.021 Uiso 1 1 calc R U . . .
C10 C 0.9286(3) 0.43913(7) 0.7058(3) 0.0164(8) Uani 1 1 d . . . . .
H10 H 0.936492 0.423431 0.783798 0.020 Uiso 1 1 calc R U . . .
C11 C 0.6535(3) 0.32674(7) 0.5371(3) 0.0158(8) Uani 1 1 d . . . . .
H11 H 0.731271 0.320456 0.510208 0.019 Uiso 1 1 calc R U . . .
C12 C 0.5691(3) 0.30499(7) 0.5006(3) 0.0162(8) Uani 1 1 d . . . . .
H12 H 0.491276 0.309403 0.534054 0.019 Uiso 1 1 calc R U . . .
C13 C 0.2567(3) 0.34057(7) 0.4141(3) 0.0247(9) Uani 1 1 d . . . . .
H13A H 0.209870 0.322282 0.453417 0.037 Uiso 1 1 calc R U . . .
H13B H 0.326842 0.331935 0.363710 0.037 Uiso 1 1 calc R U . . .
H13C H 0.209355 0.353148 0.342535 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1634(3) 0.38295(8) 0.6370(4) 0.0220(8) Uani 1 1 d . . . . .
H14A H 0.124209 0.395667 0.558315 0.033 Uiso 1 1 calc R U . . .
H14B H 0.178418 0.397145 0.723474 0.033 Uiso 1 1 calc R U . . .
H14C H 0.112624 0.364643 0.667290 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5237(3) 0.26441(7) 0.8615(4) 0.0236(9) Uani 1 1 d . . . . .
H15A H 0.569072 0.252438 0.937263 0.035 Uiso 1 1 calc R U . . .
H15B H 0.559950 0.261200 0.763084 0.035 Uiso 1 1 calc R U . . .
H15C H 0.442705 0.256138 0.859759 0.035 Uiso 1 1 calc R U . . .
C16 C 0.4605(3) 0.30953(8) 1.0923(3) 0.0265(9) Uani 1 1 d . . . . .
H16A H 0.494736 0.292067 1.154007 0.040 Uiso 1 1 calc R U . . .
H16B H 0.375006 0.306531 1.086289 0.040 Uiso 1 1 calc R U . . .
H16C H 0.477910 0.330927 1.137509 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3750(3) 0.40193(7) 0.4797(3) 0.0149(8) Uani 1 1 d . . . . .
C22 C 0.3526(3) 0.43399(8) 0.5273(4) 0.0189(8) Uani 1 1 d . . . . .
H22 H 0.289525 0.438170 0.594410 0.023 Uiso 1 1 calc R U . . .
C23 C 0.4220(3) 0.45978(8) 0.4771(3) 0.0205(8) Uani 1 1 d . . . . .
H23 H 0.407073 0.481472 0.511365 0.025 Uiso 1 1 calc R U . . .
C24 C 0.5121(3) 0.45404(8) 0.3779(4) 0.0215(8) Uani 1 1 d . . . . .
H24 H 0.559786 0.471747 0.344409 0.026 Uiso 1 1 calc R U . . .
C25 C 0.5336(3) 0.42261(8) 0.3269(4) 0.0234(8) Uani 1 1 d . . . . .
H25 H 0.594606 0.418769 0.256260 0.028 Uiso 1 1 calc R U . . .
C26 C 0.4661(3) 0.39670(8) 0.3787(3) 0.0183(8) Uani 1 1 d . . . . .
H26 H 0.482329 0.375045 0.344843 0.022 Uiso 1 1 calc R U . . .
C31 C 0.6749(3) 0.31983(8) 0.9296(4) 0.0185(8) Uani 1 1 d . . . . .
C32 C 0.7014(3) 0.34981(8) 0.9985(3) 0.0225(9) Uani 1 1 d . . . . .
H32 H 0.640000 0.362073 1.044311 0.027 Uiso 1 1 calc R U . . .
C33 C 0.8138(4) 0.36179(8) 1.0011(4) 0.0302(10) Uani 1 1 d . . . . .
H33 H 0.830142 0.381999 1.050092 0.036 Uiso 1 1 calc R U . . .
C34 C 0.9040(3) 0.34454(9) 0.9326(4) 0.0309(9) Uani 1 1 d . . . . .
H34 H 0.981785 0.353106 0.932891 0.037 Uiso 1 1 calc R U . . .
C35 C 0.8808(3) 0.31505(8) 0.8642(4) 0.0294(9) Uani 1 1 d . . . . .
H35 H 0.942955 0.303228 0.817617 0.035 Uiso 1 1 calc R U . . .
C36 C 0.7678(3) 0.30244(8) 0.8627(3) 0.0234(9) Uani 1 1 d . . . . .
H36 H 0.752957 0.281884 0.816081 0.028 Uiso 1 1 calc R U . . .
C41 C 0.2825(3) 0.40850(8) 1.0485(3) 0.0134(7) Uani 1 1 d . . . . .
C42 C 0.1853(3) 0.38880(8) 1.0768(3) 0.0185(8) Uani 1 1 d . . . . .
H42 H 0.182537 0.367147 1.037258 0.022 Uiso 1 1 calc R U . . .
C43 C 0.0928(3) 0.40035(9) 1.1616(3) 0.0237(8) Uani 1 1 d . . . . .
H43 H 0.026409 0.386648 1.178909 0.028 Uiso 1 1 calc R U . . .
C44 C 0.0953(3) 0.43172(8) 1.2221(4) 0.0260(8) Uani 1 1 d . . . . .
H44 H 0.031728 0.439567 1.281237 0.031 Uiso 1 1 calc R U . . .
C45 C 0.1925(3) 0.45135(8) 1.1944(3) 0.0212(8) Uani 1 1 d . . . . .
H45 H 0.195255 0.472961 1.234292 0.025 Uiso 1 1 calc R U . . .
C46 C 0.2851(3) 0.43992(8) 1.1097(3) 0.0152(8) Uani 1 1 d . . . . .
H46 H 0.351419 0.453640 1.092814 0.018 Uiso 1 1 calc R U . . .
C51 C 1.0242(3) 0.46316(7) 0.6918(3) 0.0140(7) Uani 1 1 d . . . . .
C52 C 1.1094(3) 0.46526(7) 0.8036(4) 0.0169(7) Uani 1 1 d . . . . .
H52 H 1.106854 0.450437 0.885589 0.020 Uiso 1 1 calc R U . . .
C53 C 1.1978(3) 0.48865(7) 0.7967(4) 0.0195(8) Uani 1 1 d . . . . .
H53 H 1.254807 0.489879 0.874289 0.023 Uiso 1 1 calc R U . . .
C54 C 1.2032(3) 0.51018(8) 0.6777(4) 0.0220(9) Uani 1 1 d . . . . .
H54 H 1.263282 0.526397 0.673274 0.026 Uiso 1 1 calc R U . . .
C55 C 1.1209(3) 0.50789(8) 0.5656(4) 0.0195(8) Uani 1 1 d . . . . .
H55 H 1.124994 0.522413 0.482590 0.023 Uiso 1 1 calc R U . . .
C56 C 1.0323(3) 0.48476(7) 0.5722(4) 0.0188(8) Uani 1 1 d . . . . .
H56 H 0.976058 0.483602 0.493713 0.023 Uiso 1 1 calc R U . . .
C61 C 0.5880(3) 0.27500(7) 0.4131(3) 0.0169(7) Uani 1 1 d . . . . .
C62 C 0.6836(3) 0.27167(8) 0.3156(4) 0.0243(8) Uani 1 1 d . . . . .
H62 H 0.741947 0.288369 0.312536 0.029 Uiso 1 1 calc R U . . .
C63 C 0.6948(3) 0.24448(8) 0.2234(4) 0.0296(9) Uani 1 1 d . . . . .
H63 H 0.760200 0.242682 0.157537 0.035 Uiso 1 1 calc R U . . .
C64 C 0.6108(3) 0.22006(8) 0.2276(5) 0.0295(9) Uani 1 1 d . . . . .
H64 H 0.618317 0.201419 0.164367 0.035 Uiso 1 1 calc R U . . .
C65 C 0.5168(3) 0.22252(8) 0.3222(4) 0.0283(9) Uani 1 1 d . . . . .
H65 H 0.459507 0.205517 0.324991 0.034 Uiso 1 1 calc R U . . .
C66 C 0.5045(3) 0.24987(8) 0.4147(4) 0.0224(8) Uani 1 1 d . . . . .
H66 H 0.438435 0.251415 0.479596 0.027 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
Pd1 C1 2.010(3) . ?
Pd1 P2 2.3116(9) . ?
Pd1 P1 2.3138(9) . ?
Pd1 Br1 2.5180(4) . ?
Br2 C3 1.916(3) . ?
Br3 C5 1.916(3) . ?
P1 C14 1.805(3) . ?
P1 C13 1.813(3) . ?
P1 C21 1.823(3) . ?
P2 C16 1.803(3) . ?
P2 C31 1.806(3) . ?
P2 C15 1.814(3) . ?
C1 C2 1.417(4) . ?
C1 C6 1.426(4) . ?
C2 C3 1.396(4) . ?
C2 C7 1.475(4) . ?
C3 C4 1.391(4) . ?
C4 C5 1.390(4) . ?
C4 C9 1.484(4) . ?
C5 C6 1.407(4) . ?
C6 C11 1.475(4) . ?
C7 C8 1.326(4) . ?
C8 C41 1.473(4) . ?
C9 C10 1.310(4) . ?
C10 C51 1.467(4) . ?
C11 C12 1.345(4) . ?
C12 C61 1.465(4) . ?
C21 C26 1.390(4) . ?
C21 C22 1.396(4) . ?
C22 C23 1.387(4) . ?
C23 C24 1.374(4) . ?
C24 C25 1.380(4) . ?
C25 C26 1.384(4) . ?
C31 C32 1.400(4) . ?
C31 C36 1.404(4) . ?
C32 C33 1.367(5) . ?
C33 C34 1.384(5) . ?
C34 C35 1.372(4) . ?
C35 C36 1.382(5) . ?
C41 C42 1.387(4) . ?
C41 C46 1.392(4) . ?
C42 C43 1.379(4) . ?
C43 C44 1.387(4) . ?
C44 C45 1.385(5) . ?
C45 C46 1.376(4) . ?
C51 C56 1.387(4) . ?
C51 C52 1.393(4) . ?
C52 C53 1.384(4) . ?
C53 C54 1.380(4) . ?
C54 C55 1.373(4) . ?
C55 C56 1.379(4) . ?
C61 C66 1.395(4) . ?
C61 C62 1.398(4) . ?
C62 C63 1.386(4) . ?
C63 C64 1.379(5) . ?
C64 C65 1.365(5) . ?
C65 C66 1.394(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Pd1 P2 90.17(8) . . ?
C1 Pd1 P1 89.85(8) . . ?
P2 Pd1 P1 177.54(3) . . ?
C1 Pd1 Br1 177.05(9) . . ?
P2 Pd1 Br1 90.10(2) . . ?
P1 Pd1 Br1 90.00(2) . . ?
C14 P1 C13 103.47(16) . . ?
C14 P1 C21 105.56(15) . . ?
C13 P1 C21 105.62(15) . . ?
C14 P1 Pd1 114.48(11) . . ?
C13 P1 Pd1 110.72(11) . . ?
C21 P1 Pd1 115.89(11) . . ?
C16 P2 C31 105.20(17) . . ?
C16 P2 C15 104.19(15) . . ?
C31 P2 C15 106.44(16) . . ?
C16 P2 Pd1 110.64(12) . . ?
C31 P2 Pd1 117.01(11) . . ?
C15 P2 Pd1 112.36(11) . . ?
C2 C1 C6 119.8(3) . . ?
C2 C1 Pd1 119.1(2) . . ?
C6 C1 Pd1 121.1(2) . . ?
C3 C2 C1 118.1(3) . . ?
C3 C2 C7 119.1(3) . . ?
C1 C2 C7 122.9(3) . . ?
C4 C3 C2 124.6(3) . . ?
C4 C3 Br2 116.0(2) . . ?
C2 C3 Br2 119.5(2) . . ?
C5 C4 C3 115.7(3) . . ?
C5 C4 C9 122.9(3) . . ?
C3 C4 C9 121.4(3) . . ?
C4 C5 C6 124.0(3) . . ?
C4 C5 Br3 115.7(2) . . ?
C6 C5 Br3 120.2(2) . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C11 117.6(3) . . ?
C1 C6 C11 124.5(3) . . ?
C8 C7 C2 129.4(3) . . ?
C7 C8 C41 127.0(3) . . ?
C10 C9 C4 124.8(3) . . ?
C9 C10 C51 127.6(3) . . ?
C12 C11 C6 129.9(3) . . ?
C11 C12 C61 125.0(3) . . ?
C26 C21 C22 118.4(3) . . ?
C26 C21 P1 120.0(2) . . ?
C22 C21 P1 120.9(3) . . ?
C23 C22 C21 120.4(3) . . ?
C24 C23 C22 120.2(3) . . ?
C23 C24 C25 120.2(3) . . ?
C24 C25 C26 119.9(3) . . ?
C25 C26 C21 120.9(3) . . ?
C32 C31 C36 117.7(3) . . ?
C32 C31 P2 119.4(3) . . ?
C36 C31 P2 122.3(3) . . ?
C33 C32 C31 121.3(3) . . ?
C32 C33 C34 120.1(3) . . ?
C35 C34 C33 120.0(4) . . ?
C34 C35 C36 120.5(3) . . ?
C35 C36 C31 120.4(3) . . ?
C42 C41 C46 118.4(3) . . ?
C42 C41 C8 118.7(3) . . ?
C46 C41 C8 122.9(3) . . ?
C43 C42 C41 120.6(3) . . ?
C42 C43 C44 120.8(3) . . ?
C45 C44 C43 118.6(3) . . ?
C46 C45 C44 120.8(3) . . ?
C45 C46 C41 120.7(3) . . ?
C56 C51 C52 117.9(3) . . ?
C56 C51 C10 122.5(3) . . ?
C52 C51 C10 119.6(3) . . ?
C53 C52 C51 120.9(3) . . ?
C54 C53 C52 120.2(3) . . ?
C55 C54 C53 119.2(3) . . ?
C54 C55 C56 120.8(3) . . ?
C55 C56 C51 120.9(3) . . ?
C66 C61 C62 117.6(3) . . ?
C66 C61 C12 120.4(3) . . ?
C62 C61 C12 121.8(3) . . ?
C63 C62 C61 121.3(3) . . ?
C64 C63 C62 119.7(3) . . ?
C65 C64 C63 120.3(3) . . ?
C64 C65 C66 120.3(3) . . ?
C65 C66 C61 120.8(3) . . ?

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
C1 Pd1 P1 C14 -123.90(15) . . . . ?
Br1 Pd1 P1 C14 53.15(12) . . . . ?
C1 Pd1 P1 C13 119.62(15) . . . . ?
Br1 Pd1 P1 C13 -63.33(13) . . . . ?
C1 Pd1 P1 C21 -0.62(15) . . . . ?
Br1 Pd1 P1 C21 176.43(12) . . . . ?
C1 Pd1 P2 C16 117.01(15) . . . . ?
Br1 Pd1 P2 C16 -60.05(13) . . . . ?
C1 Pd1 P2 C31 -3.42(15) . . . . ?
Br1 Pd1 P2 C31 179.52(13) . . . . ?
C1 Pd1 P2 C15 -127.00(15) . . . . ?
Br1 Pd1 P2 C15 55.94(13) . . . . ?
P2 Pd1 C1 C2 -105.6(2) . . . . ?
P1 Pd1 C1 C2 76.8(2) . . . . ?
P2 Pd1 C1 C6 76.8(2) . . . . ?
P1 Pd1 C1 C6 -100.8(2) . . . . ?
C6 C1 C2 C3 0.9(4) . . . . ?
Pd1 C1 C2 C3 -176.7(2) . . . . ?
C6 C1 C2 C7 179.2(3) . . . . ?
Pd1 C1 C2 C7 1.6(4) . . . . ?
C1 C2 C3 C4 -2.5(5) . . . . ?
C7 C2 C3 C4 179.1(3) . . . . ?
C1 C2 C3 Br2 177.5(2) . . . . ?
C7 C2 C3 Br2 -1.0(4) . . . . ?
C2 C3 C4 C5 3.1(5) . . . . ?
Br2 C3 C4 C5 -176.8(2) . . . . ?
C2 C3 C4 C9 -178.4(3) . . . . ?
Br2 C3 C4 C9 1.7(4) . . . . ?
C3 C4 C5 C6 -2.3(5) . . . . ?
C9 C4 C5 C6 179.2(3) . . . . ?
C3 C4 C5 Br3 173.7(2) . . . . ?
C9 C4 C5 Br3 -4.8(4) . . . . ?
C4 C5 C6 C1 0.9(5) . . . . ?
Br3 C5 C6 C1 -174.9(2) . . . . ?
C4 C5 C6 C11 179.3(3) . . . . ?
Br3 C5 C6 C11 3.5(4) . . . . ?
C2 C1 C6 C5 -0.2(4) . . . . ?
Pd1 C1 C6 C5 177.4(2) . . . . ?
C2 C1 C6 C11 -178.5(3) . . . . ?
Pd1 C1 C6 C11 -0.9(4) . . . . ?
C3 C2 C7 C8 -151.8(3) . . . . ?
C1 C2 C7 C8 29.8(5) . . . . ?
C2 C7 C8 C41 -179.9(3) . . . . ?
C5 C4 C9 C10 -89.7(4) . . . . ?
C3 C4 C9 C10 91.9(4) . . . . ?
C4 C9 C10 C51 -175.8(3) . . . . ?
C5 C6 C11 C12 -156.3(3) . . . . ?
C1 C6 C11 C12 22.0(5) . . . . ?
C6 C11 C12 C61 174.1(3) . . . . ?
C14 P1 C21 C26 -161.7(3) . . . . ?
C13 P1 C21 C26 -52.5(3) . . . . ?
Pd1 P1 C21 C26 70.5(3) . . . . ?
C14 P1 C21 C22 27.1(3) . . . . ?
C13 P1 C21 C22 136.3(3) . . . . ?
Pd1 P1 C21 C22 -100.7(3) . . . . ?
C26 C21 C22 C23 -1.5(5) . . . . ?
P1 C21 C22 C23 169.9(2) . . . . ?
C21 C22 C23 C24 1.1(5) . . . . ?
C22 C23 C24 C25 0.5(5) . . . . ?
C23 C24 C25 C26 -1.7(5) . . . . ?
C24 C25 C26 C21 1.3(5) . . . . ?
C22 C21 C26 C25 0.3(5) . . . . ?
P1 C21 C26 C25 -171.2(2) . . . . ?
C16 P2 C31 C32 -55.0(3) . . . . ?
C15 P2 C31 C32 -165.2(3) . . . . ?
Pd1 P2 C31 C32 68.2(3) . . . . ?
C16 P2 C31 C36 133.9(3) . . . . ?
C15 P2 C31 C36 23.7(3) . . . . ?
Pd1 P2 C31 C36 -102.8(3) . . . . ?
C36 C31 C32 C33 -0.2(5) . . . . ?
P2 C31 C32 C33 -171.6(3) . . . . ?
C31 C32 C33 C34 1.2(5) . . . . ?
C32 C33 C34 C35 -1.2(5) . . . . ?
C33 C34 C35 C36 0.2(5) . . . . ?
C34 C35 C36 C31 0.7(5) . . . . ?
C32 C31 C36 C35 -0.8(5) . . . . ?
P2 C31 C36 C35 170.4(3) . . . . ?
C7 C8 C41 C42 149.0(3) . . . . ?
C7 C8 C41 C46 -31.1(5) . . . . ?
C46 C41 C42 C43 1.0(5) . . . . ?
C8 C41 C42 C43 -179.1(3) . . . . ?
C41 C42 C43 C44 -0.8(5) . . . . ?
C42 C43 C44 C45 0.5(5) . . . . ?
C43 C44 C45 C46 -0.5(5) . . . . ?
C44 C45 C46 C41 0.7(5) . . . . ?
C42 C41 C46 C45 -1.0(4) . . . . ?
C8 C41 C46 C45 179.1(3) . . . . ?
C9 C10 C51 C56 -8.5(5) . . . . ?
C9 C10 C51 C52 170.0(3) . . . . ?
C56 C51 C52 C53 1.4(5) . . . . ?
C10 C51 C52 C53 -177.2(3) . . . . ?
C51 C52 C53 C54 -0.5(5) . . . . ?
C52 C53 C54 C55 -0.7(5) . . . . ?
C53 C54 C55 C56 1.0(5) . . . . ?
C54 C55 C56 C51 -0.2(5) . . . . ?
C52 C51 C56 C55 -1.0(5) . . . . ?
C10 C51 C56 C55 177.5(3) . . . . ?
C11 C12 C61 C66 162.6(3) . . . . ?
C11 C12 C61 C62 -23.1(5) . . . . ?
C66 C61 C62 C63 0.3(5) . . . . ?
C12 C61 C62 C63 -174.1(3) . . . . ?
C61 C62 C63 C64 -0.3(5) . . . . ?
C62 C63 C64 C65 -0.1(5) . . . . ?
C63 C64 C65 C66 0.4(5) . . . . ?
C64 C65 C66 C61 -0.4(5) . . . . ?
C62 C61 C66 C65 0.1(5) . . . . ?
C12 C61 C66 C65 174.5(3) . . . . ?

_refine_diff_density_max         1.080
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.072



