data_240606ral_llr_424_100ka_auto_sq_sq
_audit_creation_method             'SHELXL-2018/3'
_shelx_SHELXL_version_number       '2018/3'
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C72 H122 Br P4 Pd2, C24 B F20'
_chemical_formula_sum              'C96 H122 B Br F20 P4 Pd2'
_chemical_formula_weight           2083.33
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'B' 'B' 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Br' 'Br' -0.6763 1.2805
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'F' 'F' 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P' 'P' 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Pd' 'Pd' 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_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'
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                     19.77798(12)
_cell_length_b                     12.79240(8)
_cell_length_c                     39.2016(2)
_cell_angle_alpha                  90
_cell_angle_beta                   93.6633(5)
_cell_angle_gamma                  90
_cell_volume                       9898.05(10)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      62602
_cell_measurement_temperature      101(2)
_cell_measurement_theta_max        75.297
_cell_measurement_theta_min        2.250
_exptl_absorpt_coefficient_mu      4.705
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.54510
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.124a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour              colourless
_exptl_crystal_density_diffrn      1.398
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         needle
_exptl_crystal_F_000               4280
_exptl_crystal_size_max            0.300
_exptl_crystal_size_mid            0.096
_exptl_crystal_size_min            0.063
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0463
_diffrn_reflns_av_unetI/netI       0.0301
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.963
_diffrn_reflns_limit_h_max         24
_diffrn_reflns_limit_h_min         -24
_diffrn_reflns_limit_k_max         15
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         49
_diffrn_reflns_limit_l_min         -47
_diffrn_reflns_number              113652
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.963
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           76.129
_diffrn_reflns_theta_min           3.077
_diffrn_ambient_temperature        101(2)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.963
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  17565
_reflns_number_total               19914
_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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection         'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction          'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics      'SHELXTL'
_computing_publication_material    'SHELXTL'
_computing_structure_refinement    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution      'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_diff_density_max           0.821
_refine_diff_density_min           -0.816
_refine_diff_density_rms           0.065
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.026
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       1117
_refine_ls_number_reflns           19914
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0330
_refine_ls_R_factor_gt             0.0273
_refine_ls_restrained_S_all        1.026
_refine_ls_shift/su_max            0.004
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0323P)²+8.7567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0681
_refine_ls_wR_factor_ref           0.0717
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       direct
_atom_sites_solution_secondary     difmap
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 0.67202(2) 0.18728(2) 0.33780(2) 0.01301(4) Uani 1 1 d . . . . .
 Pd2 Pd 0.83502(2) 0.38272(2) 0.42028(2) 0.01294(4) Uani 1 1 d . . . . .
 Br3 Br 0.74742(2) 0.25608(2) 0.38994(2) 0.02309(5) Uani 1 1 d . . . . .
 P1 P 0.71701(2) 0.01966(4) 0.33831(2) 0.01495(10) Uani 1 1 d . . . . .
 P2 P 0.92618(2) 0.34905(4) 0.38861(2) 0.01462(10) Uani 1 1 d . . . . .
 P3 P 0.59788(2) 0.32710(4) 0.33432(2) 0.01530(10) Uani 1 1 d . . . . .
 P4 P 0.77333(2) 0.41163(4) 0.46800(2) 0.01512(10) Uani 1 1 d . . . . .
 C5 C 0.60185(10) 0.12243(15) 0.30153(5) 0.0163(4) Uani 1 1 d . . . . .
 H5 H 0.565852 0.089718 0.314806 0.020 Uiso 1 1 calc R U . . .
 C12 C 0.62314(10) 0.46316(15) 0.32600(5) 0.0184(4) Uani 1 1 d . . . . .
 H12 H 0.580407 0.504866 0.322971 0.022 Uiso 1 1 calc R U . . .
 C13 C 0.65971(12) 0.47537(17) 0.29312(6) 0.0266(5) Uani 1 1 d . . . . .
 H13A H 0.630824 0.447696 0.273625 0.032 Uiso 1 1 calc R U . . .
 H13B H 0.702267 0.434430 0.294872 0.032 Uiso 1 1 calc R U . . .
 C62 C 0.98565(10) 0.45723(16) 0.39815(5) 0.0189(4) Uani 1 1 d . . . . .
 H62A H 1.027185 0.430470 0.410630 0.023 Uiso 1 1 calc R U . . .
 H62B H 0.998660 0.489712 0.376605 0.023 Uiso 1 1 calc R U . . .
 C64 C 0.97101(10) 0.22849(15) 0.40336(5) 0.0166(4) Uani 1 1 d . . . . .
 H64 H 1.011038 0.218699 0.389335 0.020 Uiso 1 1 calc R U . . .
 C69 C 0.92382(11) 0.13443(16) 0.39731(6) 0.0231(4) Uani 1 1 d . . . . .
 H69A H 0.881961 0.145940 0.409360 0.028 Uiso 1 1 calc R U . . .
 H69B H 0.910885 0.128439 0.372569 0.028 Uiso 1 1 calc R U . . .
 C18 C 0.54674(10) 0.34027(16) 0.37210(5) 0.0205(4) Uani 1 1 d . . . . .
 H18 H 0.577940 0.365438 0.391447 0.025 Uiso 1 1 calc R U . . .
 C26 C 0.69488(10) -0.05762(15) 0.37605(5) 0.0176(4) Uani 1 1 d . . . . .
 H26 H 0.696765 -0.133158 0.369613 0.021 Uiso 1 1 calc R U . . .
 C61 C 0.84877(11) 0.25218(18) 0.50010(7) 0.0284(5) Uani 1 1 d . . . . .
 H61A H 0.861258 0.227039 0.477457 0.034 Uiso 1 1 calc R U . . .
 H61B H 0.881081 0.307890 0.507662 0.034 Uiso 1 1 calc R U . . .
 C23 C 0.48915(11) 0.42090(17) 0.36726(6) 0.0261(5) Uani 1 1 d . . . . .
 H23A H 0.508738 0.490421 0.362810 0.031 Uiso 1 1 calc R U . . .
 H23B H 0.459206 0.401302 0.347076 0.031 Uiso 1 1 calc R U . . .
 C30 C 0.71879(13) -0.11095(18) 0.43737(6) 0.0286(5) Uani 1 1 d . . . . .
 H30A H 0.723349 -0.185467 0.431101 0.034 Uiso 1 1 calc R U . . .
 H30B H 0.748549 -0.098029 0.458216 0.034 Uiso 1 1 calc R U . . .
 C76 C 1.00572(10) 0.60279(15) 0.44131(5) 0.0177(4) Uani 1 1 d . . . . .
 H76A H 1.033532 0.555218 0.456371 0.021 Uiso 1 1 calc R U . . .
 H76B H 1.036085 0.637842 0.425759 0.021 Uiso 1 1 calc R U . . .
 C6 C 0.63066(10) 0.03359(15) 0.28005(5) 0.0172(4) Uani 1 1 d . . . . .
 C53 C 0.57848(15) 0.6067(2) 0.48523(9) 0.0460(7) Uani 1 1 d . . . . .
 H53A H 0.606299 0.660287 0.497786 0.055 Uiso 1 1 calc R U . . .
 H53B H 0.530512 0.629084 0.484722 0.055 Uiso 1 1 calc R U . . .
 C41 C 0.50633(11) 0.14767(16) 0.25731(6) 0.0248(5) Uani 1 1 d . . . . .
 H41A H 0.474278 0.119279 0.273351 0.030 Uiso 1 1 calc R U . . .
 H41B H 0.481531 0.198442 0.242107 0.030 Uiso 1 1 calc R U . . .
 C33 C 0.82254(11) -0.12794(16) 0.33168(6) 0.0211(4) Uani 1 1 d . . . . .
 H33A H 0.805710 -0.163133 0.351976 0.025 Uiso 1 1 calc R U . . .
 H33B H 0.797965 -0.157490 0.311100 0.025 Uiso 1 1 calc R U . . .
 C57 C 0.72696(11) 0.21017(17) 0.48558(5) 0.0228(4) Uani 1 1 d . . . . .
 H57A H 0.736899 0.185260 0.462520 0.027 Uiso 1 1 calc R U . . .
 H57B H 0.680209 0.238183 0.484338 0.027 Uiso 1 1 calc R U . . .
 C31 C 0.74220(11) -0.04241(17) 0.40818(5) 0.0221(4) Uani 1 1 d . . . . .
 H31A H 0.742057 0.031963 0.415149 0.027 Uiso 1 1 calc R U . . .
 H31B H 0.789056 -0.061569 0.403186 0.027 Uiso 1 1 calc R U . . .
 C9 C 0.61419(12) 0.24566(16) 0.25212(5) 0.0222(4) Uani 1 1 d . . . . .
 H9A H 0.590491 0.297757 0.236989 0.027 Uiso 1 1 calc R U . . .
 H9B H 0.652745 0.281062 0.264652 0.027 Uiso 1 1 calc R U . . .
 C42 C 0.87025(10) 0.56689(15) 0.46651(5) 0.0161(4) Uani 1 1 d . . . . .
 C58 C 0.73242(12) 0.11855(18) 0.51091(6) 0.0282(5) Uani 1 1 d . . . . .
 H58A H 0.717964 0.142238 0.533359 0.034 Uiso 1 1 calc R U . . .
 H58B H 0.701384 0.062008 0.502619 0.034 Uiso 1 1 calc R U . . .
 C29 C 0.64559(13) -0.0892(2) 0.44508(6) 0.0334(5) Uani 1 1 d . . . . .
 H29A H 0.631801 -0.138130 0.462928 0.040 Uiso 1 1 calc R U . . .
 H29B H 0.641885 -0.017135 0.453993 0.040 Uiso 1 1 calc R U . . .
 C37 C 0.83638(11) 0.04589(17) 0.30324(6) 0.0240(4) Uani 1 1 d . . . . .
 H37A H 0.829412 0.122126 0.305564 0.029 Uiso 1 1 calc R U . . .
 H37B H 0.811453 0.022712 0.281866 0.029 Uiso 1 1 calc R U . . .
 C48 C 0.82406(10) 0.51245(15) 0.49111(5) 0.0175(4) Uani 1 1 d . . . . .
 H48A H 0.793706 0.564507 0.500895 0.021 Uiso 1 1 calc R U . . .
 H48B H 0.851943 0.480019 0.510140 0.021 Uiso 1 1 calc R U . . .
 C54 C 0.58655(13) 0.5025(2) 0.50351(8) 0.0390(6) Uani 1 1 d . . . . .
 H54A H 0.556562 0.450155 0.491659 0.047 Uiso 1 1 calc R U . . .
 H54B H 0.572437 0.509889 0.527170 0.047 Uiso 1 1 calc R U . . .
 C67 C 0.98039(12) 0.03994(17) 0.44776(6) 0.0267(5) Uani 1 1 d . . . . .
 H67A H 0.940539 0.049599 0.461488 0.032 Uiso 1 1 calc R U . . .
 H67B H 1.003306 -0.025763 0.455206 0.032 Uiso 1 1 calc R U . . .
 C50 C 0.68423(10) 0.45543(17) 0.46815(6) 0.0224(4) Uani 1 1 d . . . . .
 H50 H 0.655499 0.402016 0.455491 0.027 Uiso 1 1 calc R U . . .
 C65 C 0.99659(11) 0.23466(16) 0.44109(5) 0.0194(4) Uani 1 1 d . . . . .
 H65A H 1.030386 0.291567 0.444047 0.023 Uiso 1 1 calc R U . . .
 H65B H 0.958210 0.251839 0.455110 0.023 Uiso 1 1 calc R U . . .
 C27 C 0.62149(11) -0.03319(18) 0.38410(6) 0.0244(5) Uani 1 1 d . . . . .
 H27A H 0.618022 0.041289 0.390622 0.029 Uiso 1 1 calc R U . . .
 H27B H 0.591195 -0.044831 0.363364 0.029 Uiso 1 1 calc R U . . .
 C34 C 0.89847(11) -0.14940(18) 0.33014(6) 0.0264(5) Uani 1 1 d . . . . .
 H34A H 0.922647 -0.125296 0.351604 0.032 Uiso 1 1 calc R U . . .
 H34B H 0.905977 -0.225590 0.328078 0.032 Uiso 1 1 calc R U . . .
 C55 C 0.65949(12) 0.4638(2) 0.50451(6) 0.0297(5) Uani 1 1 d . . . . .
 H55A H 0.662553 0.394396 0.515685 0.036 Uiso 1 1 calc R U . . .
 H55B H 0.689026 0.512710 0.518175 0.036 Uiso 1 1 calc R U . . .
 C22 C 0.44719(13) 0.4278(2) 0.39858(7) 0.0350(6) Uani 1 1 d . . . . .
 H22A H 0.475597 0.456865 0.418012 0.042 Uiso 1 1 calc R U . . .
 H22B H 0.408678 0.476013 0.393636 0.042 Uiso 1 1 calc R U . . .
 C70 C 0.91462(10) 0.33552(16) 0.34167(5) 0.0192(4) Uani 1 1 d . . . . .
 H70 H 0.885811 0.272282 0.336940 0.023 Uiso 1 1 calc R U . . .
 C60 C 0.85400(13) 0.1619(2) 0.52565(8) 0.0398(7) Uani 1 1 d . . . . .
 H60A H 0.900604 0.133337 0.526789 0.048 Uiso 1 1 calc R U . . .
 H60B H 0.844762 0.188147 0.548655 0.048 Uiso 1 1 calc R U . . .
 F115 F 0.38596(6) 0.96505(10) 0.30918(3) 0.0259(3) Uani 1 1 d . . . . .
 F116 F 0.27792(7) 0.82299(10) 0.40344(3) 0.0291(3) Uani 1 1 d . . . . .
 F105 F 0.14570(6) 1.11846(10) 0.36281(4) 0.0310(3) Uani 1 1 d . . . . .
 F122 F 0.24495(7) 0.85359(10) 0.29225(3) 0.0270(3) Uani 1 1 d . . . . .
 F113 F 0.15800(7) 1.19620(10) 0.25274(3) 0.0320(3) Uani 1 1 d . . . . .
 F110 F 0.36467(6) 1.13354(10) 0.34814(3) 0.0250(3) Uani 1 1 d . . . . .
 F111 F 0.36663(7) 1.29940(10) 0.30667(4) 0.0329(3) Uani 1 1 d . . . . .
 F114 F 0.26397(8) 1.33160(11) 0.25825(4) 0.0349(3) Uani 1 1 d . . . . .
 C97 C 0.20918(11) 1.17980(17) 0.27642(5) 0.0221(4) Uani 1 1 d . . . . .
 F107 F 0.35646(7) 1.01121(11) 0.41687(3) 0.0301(3) Uani 1 1 d . . . . .
 C100 C 0.19649(11) 1.12313(18) 0.38781(6) 0.0263(5) Uani 1 1 d . . . . .
 F123 F 0.15230(8) 0.70758(11) 0.27572(4) 0.0370(3) Uani 1 1 d . . . . .
 C101 C 0.19045(13) 1.19958(19) 0.41214(7) 0.0345(6) Uani 1 1 d . . . . .
 C80 C 0.19637(11) 0.89616(16) 0.34419(5) 0.0207(4) Uani 1 1 d . . . . .
 C92 C 0.38209(11) 0.90194(16) 0.33675(5) 0.0209(4) Uani 1 1 d . . . . .
 C88 C 0.32937(11) 0.82939(17) 0.38236(6) 0.0238(4) Uani 1 1 d . . . . .
 C104 C 0.29909(11) 1.06823(17) 0.41402(6) 0.0241(5) Uani 1 1 d . . . . .
 F124 F 0.04990(8) 0.66898(12) 0.31802(5) 0.0444(4) Uani 1 1 d . . . . .
 C96 C 0.26245(12) 1.24847(17) 0.27926(6) 0.0248(5) Uani 1 1 d . . . . .
 C99 C 0.25081(11) 1.05402(17) 0.38690(5) 0.0217(4) Uani 1 1 d . . . . .
 C95 C 0.31478(11) 1.23110(17) 0.30351(6) 0.0235(4) Uani 1 1 d . . . . .
 C83 C 0.09747(12) 0.74137(18) 0.32636(7) 0.0314(5) Uani 1 1 d . . . . .
 F106 F 0.13728(8) 1.26625(12) 0.41013(5) 0.0509(4) Uani 1 1 d . . . . .
 B86 B 0.25867(12) 0.98018(18) 0.35249(6) 0.0186(5) Uani 1 1 d . . . . .
 C87 C 0.32635(11) 0.90445(16) 0.35657(5) 0.0197(4) Uani 1 1 d . . . . .
 C94 C 0.31268(11) 1.14438(17) 0.32415(5) 0.0209(4) Uani 1 1 d . . . . .
 C93 C 0.26068(10) 1.07073(16) 0.32246(5) 0.0193(4) Uani 1 1 d . . . . .
 F112 F 0.15345(6) 1.03310(10) 0.29351(3) 0.0258(3) Uani 1 1 d . . . . .
 F117 F 0.49071(6) 0.84029(11) 0.32341(4) 0.0308(3) Uani 1 1 d . . . . .
 F120 F 0.13749(7) 0.92136(11) 0.39469(3) 0.0299(3) Uani 1 1 d . . . . .
 F119 F 0.38069(8) 0.69049(12) 0.41461(4) 0.0443(4) Uani 1 1 d . . . . .
 F121 F 0.04563(7) 0.77798(12) 0.37739(4) 0.0390(3) Uani 1 1 d . . . . .
 C78 C 0.93106(11) 0.76056(15) 0.43956(6) 0.0214(4) Uani 1 1 d . . . . .
 H78A H 0.909350 0.814236 0.453406 0.026 Uiso 1 1 calc R U . . .
 H78B H 0.961235 0.796341 0.424088 0.026 Uiso 1 1 calc R U . . .
 F109 F 0.23376(9) 1.28146(14) 0.46301(5) 0.0564(5) Uani 1 1 d . . . . .
 F118 F 0.49023(7) 0.69968(11) 0.37535(4) 0.0377(3) Uani 1 1 d . . . . .
 C74 C 0.96865(12) 0.31048(19) 0.28527(6) 0.0268(5) Uani 1 1 d . . . . .
 H74A H 1.012768 0.304931 0.274810 0.032 Uiso 1 1 calc R U . . .
 H74B H 0.942334 0.246417 0.279398 0.032 Uiso 1 1 calc R U . . .
 C103 C 0.29348(13) 1.14216(19) 0.43965(6) 0.0304(5) Uani 1 1 d . . . . .
 C4 C 0.56532(10) 0.20387(15) 0.27771(5) 0.0184(4) Uani 1 1 d . . . . .
 C28 C 0.59836(13) -0.1017(2) 0.41312(6) 0.0321(5) Uani 1 1 d . . . . .
 H28A H 0.551751 -0.081862 0.418332 0.039 Uiso 1 1 calc R U . . .
 H28B H 0.597728 -0.175815 0.405845 0.039 Uiso 1 1 calc R U . . .
 C17 C 0.66474(13) 0.51075(17) 0.35657(6) 0.0311(5) Uani 1 1 d . . . . .
 H17A H 0.638890 0.505293 0.377305 0.037 Uiso 1 1 calc R U . . .
 H17B H 0.707476 0.471115 0.360693 0.037 Uiso 1 1 calc R U . . .
 C84 C 0.14898(12) 0.76086(17) 0.30522(6) 0.0286(5) Uani 1 1 d . . . . .
 C68 C 0.95718(12) 0.03231(16) 0.40991(6) 0.0271(5) Uani 1 1 d . . . . .
 H68A H 0.924468 -0.025900 0.406473 0.033 Uiso 1 1 calc R U . . .
 H68B H 0.996644 0.017100 0.396411 0.033 Uiso 1 1 calc R U . . .
 C59 C 0.80397(14) 0.07582(19) 0.51535(7) 0.0371(6) Uani 1 1 d . . . . .
 H59A H 0.816506 0.043898 0.493630 0.044 Uiso 1 1 calc R U . . .
 H59B H 0.806009 0.020694 0.533110 0.044 Uiso 1 1 calc R U . . .
 C82 C 0.09519(11) 0.79706(18) 0.35618(6) 0.0283(5) Uani 1 1 d . . . . .
 C102 C 0.23930(14) 1.2084(2) 0.43850(7) 0.0363(6) Uani 1 1 d . . . . .
 C21 C 0.42012(13) 0.3211(2) 0.40859(7) 0.0374(6) Uani 1 1 d . . . . .
 H21A H 0.395769 0.327954 0.429774 0.045 Uiso 1 1 calc R U . . .
 H21B H 0.387647 0.295212 0.390257 0.045 Uiso 1 1 calc R U . . .
 C91 C 0.43732(11) 0.83604(18) 0.34302(6) 0.0248(5) Uani 1 1 d . . . . .
 C89 C 0.38207(13) 0.76056(18) 0.38900(6) 0.0296(5) Uani 1 1 d . . . . .
 C8 C 0.64083(12) 0.15700(17) 0.23045(5) 0.0249(5) Uani 1 1 d . . . . .
 H8 H 0.672762 0.185933 0.214070 0.030 Uiso 1 1 calc R U . . .
 C38 C 0.57062(11) -0.02006(16) 0.25966(6) 0.0223(4) Uani 1 1 d . . . . .
 H38A H 0.587751 -0.078321 0.246000 0.027 Uiso 1 1 calc R U . . .
 H38B H 0.538945 -0.049393 0.275721 0.027 Uiso 1 1 calc R U . . .
 C35 C 0.92704(12) -0.09367(19) 0.29992(6) 0.0294(5) Uani 1 1 d . . . . .
 H35A H 0.906700 -0.123587 0.278346 0.035 Uiso 1 1 calc R U . . .
 H35B H 0.976629 -0.104835 0.300438 0.035 Uiso 1 1 calc R U . . .
 C46 C 0.87683(11) 0.69821(15) 0.41863(5) 0.0194(4) Uani 1 1 d . . . . .
 H46 H 0.849436 0.746912 0.403330 0.023 Uiso 1 1 calc R U . . .
 C24 C 0.66716(10) -0.04698(15) 0.30348(5) 0.0176(4) Uani 1 1 d . . . . .
 H24A H 0.697526 -0.090100 0.290109 0.021 Uiso 1 1 calc R U . . .
 H24B H 0.633518 -0.093867 0.313204 0.021 Uiso 1 1 calc R U . . .
 C39 C 0.53319(12) 0.05866(17) 0.23591(6) 0.0271(5) Uani 1 1 d . . . . .
 H39 H 0.494407 0.023089 0.223055 0.033 Uiso 1 1 calc R U . . .
 C7 C 0.67829(11) 0.07921(16) 0.25453(5) 0.0214(4) Uani 1 1 d . . . . .
 H7A H 0.716634 0.114921 0.267138 0.026 Uiso 1 1 calc R U . . .
 H7B H 0.696919 0.021887 0.240997 0.026 Uiso 1 1 calc R U . . .
 C77 C 0.97230(11) 0.68486(15) 0.46305(5) 0.0199(4) Uani 1 1 d . . . . .
 H77 H 1.008019 0.724531 0.476833 0.024 Uiso 1 1 calc R U . . .
 C75 C 0.98076(11) 0.31822(18) 0.32421(6) 0.0247(5) Uani 1 1 d . . . . .
 H75A H 1.002487 0.253055 0.333024 0.030 Uiso 1 1 calc R U . . .
 H75B H 1.012102 0.376898 0.329919 0.030 Uiso 1 1 calc R U . . .
 C81 C 0.14397(11) 0.87222(17) 0.36456(6) 0.0238(4) Uani 1 1 d . . . . .
 C40 C 0.58193(14) 0.10184(18) 0.21063(6) 0.0306(5) Uani 1 1 d . . . . .
 H40A H 0.557829 0.151817 0.194868 0.037 Uiso 1 1 calc R U . . .
 H40B H 0.599413 0.044050 0.196887 0.037 Uiso 1 1 calc R U . . .
 C79 C 0.92537(10) 0.63016(16) 0.48709(5) 0.0190(4) Uani 1 1 d . . . . .
 H79A H 0.903651 0.683034 0.501243 0.023 Uiso 1 1 calc R U . . .
 H79B H 0.952303 0.582734 0.502601 0.023 Uiso 1 1 calc R U . . .
 C19 C 0.51888(13) 0.23399(18) 0.38276(7) 0.0305(5) Uani 1 1 d . . . . .
 H19A H 0.489790 0.204659 0.363607 0.037 Uiso 1 1 calc R U . . .
 H19B H 0.557050 0.185091 0.387711 0.037 Uiso 1 1 calc R U . . .
 C90 C 0.43740(12) 0.76494(18) 0.36941(6) 0.0277(5) Uani 1 1 d . . . . .
 C51 C 0.67358(11) 0.56020(18) 0.44943(6) 0.0263(5) Uani 1 1 d . . . . .
 H51A H 0.703426 0.613614 0.460785 0.032 Uiso 1 1 calc R U . . .
 H51B H 0.686789 0.552533 0.425619 0.032 Uiso 1 1 calc R U . . .
 C47 C 0.83023(10) 0.64342(15) 0.44272(5) 0.0182(4) Uani 1 1 d . . . . .
 H47A H 0.794479 0.604882 0.429100 0.022 Uiso 1 1 calc R U . . .
 H47B H 0.807945 0.696373 0.456608 0.022 Uiso 1 1 calc R U . . .
 C85 C 0.19668(11) 0.83663(17) 0.31448(6) 0.0233(4) Uani 1 1 d . . . . .
 C98 C 0.20913(11) 1.09367(16) 0.29777(6) 0.0211(4) Uani 1 1 d . . . . .
 C73 C 0.93036(13) 0.40545(19) 0.27064(6) 0.0297(5) Uani 1 1 d . . . . .
 H73A H 0.958450 0.468877 0.274620 0.036 Uiso 1 1 calc R U . . .
 H73B H 0.921548 0.396693 0.245661 0.036 Uiso 1 1 calc R U . . .
 C16 C 0.68093(15) 0.62551(19) 0.34986(7) 0.0385(6) Uani 1 1 d . . . . .
 H16A H 0.638326 0.666345 0.348365 0.046 Uiso 1 1 calc R U . . .
 H16B H 0.710073 0.653239 0.369256 0.046 Uiso 1 1 calc R U . . .
 C71 C 0.87541(12) 0.42948(17) 0.32627(5) 0.0237(4) Uani 1 1 d . . . . .
 H71A H 0.901220 0.494324 0.331696 0.028 Uiso 1 1 calc R U . . .
 H71B H 0.831220 0.434976 0.336658 0.028 Uiso 1 1 calc R U . . .
 C20 C 0.47775(15) 0.2436(2) 0.41431(7) 0.0407(6) Uani 1 1 d . . . . .
 H20A H 0.459073 0.174281 0.419857 0.049 Uiso 1 1 calc R U . . .
 H20B H 0.507882 0.266532 0.434036 0.049 Uiso 1 1 calc R U . . .
 C72 C 0.86344(13) 0.4190(2) 0.28728(6) 0.0298(5) Uani 1 1 d . . . . .
 H72A H 0.833976 0.357884 0.281848 0.036 Uiso 1 1 calc R U . . .
 H72B H 0.840019 0.482192 0.277968 0.036 Uiso 1 1 calc R U . . .
 C66 C 1.02894(12) 0.13161(17) 0.45378(6) 0.0243(5) Uani 1 1 d . . . . .
 H66A H 1.070551 0.118595 0.441667 0.029 Uiso 1 1 calc R U . . .
 H66B H 1.042032 0.137353 0.478505 0.029 Uiso 1 1 calc R U . . .
 C14 C 0.67589(14) 0.59033(19) 0.28674(7) 0.0346(6) Uani 1 1 d . . . . .
 H14A H 0.701961 0.595996 0.266089 0.041 Uiso 1 1 calc R U . . .
 H14B H 0.633048 0.629548 0.282424 0.041 Uiso 1 1 calc R U . . .
 C36 C 0.91215(12) 0.02366(19) 0.30093(7) 0.0301(5) Uani 1 1 d . . . . .
 H36A H 0.927914 0.056969 0.280073 0.036 Uiso 1 1 calc R U . . .
 H36B H 0.937693 0.055072 0.320925 0.036 Uiso 1 1 calc R U . . .
 C15 C 0.71668(14) 0.6392(2) 0.31705(8) 0.0406(7) Uani 1 1 d . . . . .
 H15A H 0.761932 0.605994 0.319596 0.049 Uiso 1 1 calc R U . . .
 H15B H 0.723171 0.714637 0.312667 0.049 Uiso 1 1 calc R U . . .
 C52 C 0.60052(12) 0.5975(2) 0.44896(8) 0.0385(6) Uani 1 1 d . . . . .
 H52A H 0.596329 0.666336 0.437478 0.046 Uiso 1 1 calc R U . . .
 H52B H 0.570743 0.547387 0.435937 0.046 Uiso 1 1 calc R U . . .
 F108 F 0.34212(8) 1.15032(12) 0.46521(4) 0.0411(4) Uani 1 1 d . . . . .
 C56 C 0.77702(10) 0.29711(16) 0.49689(5) 0.0189(4) Uani 1 1 d . . . . .
 H56 H 0.765465 0.321434 0.520056 0.023 Uiso 1 1 calc R U . . .
 C10 C 0.53649(10) 0.29113(16) 0.29907(5) 0.0201(4) Uani 1 1 d . . . . .
 H10A H 0.493778 0.267390 0.308426 0.024 Uiso 1 1 calc R U . . .
 H10B H 0.526237 0.352950 0.284445 0.024 Uiso 1 1 calc R U . . .
 C45 C 0.90963(10) 0.61557(15) 0.39697(5) 0.0182(4) Uani 1 1 d . . . . .
 H45A H 0.939420 0.650008 0.381003 0.022 Uiso 1 1 calc R U . . .
 H45B H 0.874027 0.576928 0.383271 0.022 Uiso 1 1 calc R U . . .
 C44 C 0.95157(10) 0.53840(15) 0.41996(5) 0.0166(4) Uani 1 1 d . . . . .
 C32 C 0.80788(10) -0.01030(16) 0.33366(5) 0.0185(4) Uani 1 1 d . . . . .
 H32 H 0.833453 0.016456 0.354700 0.022 Uiso 1 1 calc R U . . .
 C43 C 0.90495(10) 0.48467(14) 0.44497(5) 0.0144(4) Uani 1 1 d . . . . .
 H43 H 0.934678 0.441688 0.461096 0.017 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 Br3 2.6051(2) . ?
 Pd1 P1 2.3212(5) . ?
 Pd1 P3 2.3114(5) . ?
 Pd1 C5 2.0938(19) . ?
 Pd2 Br3 2.6034(2) . ?
 Pd2 P2 2.2944(5) . ?
 Pd2 P4 2.3273(5) . ?
 Pd2 C43 2.0928(18) . ?
 P1 C26 1.855(2) . ?
 P1 C24 1.841(2) . ?
 P1 C32 1.858(2) . ?
 P2 C62 1.839(2) . ?
 P2 C64 1.853(2) . ?
 P2 C70 1.848(2) . ?
 P3 C12 1.846(2) . ?
 P3 C18 1.854(2) . ?
 P3 C10 1.839(2) . ?
 P4 C48 1.837(2) . ?
 P4 C50 1.850(2) . ?
 P4 C56 1.850(2) . ?
 C5 C6 1.545(3) . ?
 C5 C4 1.547(3) . ?
 C12 C13 1.526(3) . ?
 C12 C17 1.536(3) . ?
 C13 C14 1.529(3) . ?
 C62 C44 1.529(3) . ?
 C64 C69 1.532(3) . ?
 C64 C65 1.534(3) . ?
 C69 C68 1.531(3) . ?
 C18 C23 1.539(3) . ?
 C18 C19 1.535(3) . ?
 C26 C31 1.533(3) . ?
 C26 C27 1.537(3) . ?
 C61 C60 1.528(3) . ?
 C61 C56 1.529(3) . ?
 C23 C22 1.528(3) . ?
 C30 C31 1.536(3) . ?
 C30 C29 1.523(4) . ?
 C76 C77 1.529(3) . ?
 C76 C44 1.553(3) . ?
 C6 C38 1.549(3) . ?
 C6 C24 1.530(3) . ?
 C6 C7 1.533(3) . ?
 C53 C54 1.517(4) . ?
 C53 C52 1.518(4) . ?
 C41 C4 1.549(3) . ?
 C41 C39 1.530(3) . ?
 C33 C34 1.532(3) . ?
 C33 C32 1.535(3) . ?
 C57 C58 1.536(3) . ?
 C57 C56 1.535(3) . ?
 C9 C4 1.533(3) . ?
 C9 C8 1.531(3) . ?
 C42 C48 1.537(3) . ?
 C42 C79 1.543(3) . ?
 C42 C47 1.536(3) . ?
 C42 C43 1.537(3) . ?
 C58 C59 1.517(4) . ?
 C29 C28 1.523(3) . ?
 C37 C36 1.534(3) . ?
 C37 C32 1.531(3) . ?
 C54 C55 1.523(3) . ?
 C67 C68 1.528(3) . ?
 C67 C66 1.524(3) . ?
 C50 C55 1.540(3) . ?
 C50 C51 1.536(3) . ?
 C65 C66 1.534(3) . ?
 C27 C28 1.529(3) . ?
 C34 C35 1.522(3) . ?
 C22 C21 1.526(4) . ?
 C70 C75 1.531(3) . ?
 C70 C71 1.533(3) . ?
 C60 C59 1.518(4) . ?
 F115 C92 1.355(2) . ?
 F116 C88 1.354(3) . ?
 F105 C100 1.359(3) . ?
 F122 C85 1.351(3) . ?
 F113 C97 1.345(3) . ?
 F110 C94 1.356(2) . ?
 F111 C95 1.347(2) . ?
 F114 C96 1.347(2) . ?
 C97 C96 1.371(3) . ?
 C97 C98 1.384(3) . ?
 F107 C104 1.348(3) . ?
 C100 C101 1.376(3) . ?
 C100 C99 1.394(3) . ?
 F123 C84 1.348(3) . ?
 C101 F106 1.352(3) . ?
 C101 C102 1.374(4) . ?
 C80 B86 1.652(3) . ?
 C80 C81 1.382(3) . ?
 C80 C85 1.392(3) . ?
 C92 C87 1.389(3) . ?
 C92 C91 1.389(3) . ?
 C88 C87 1.393(3) . ?
 C88 C89 1.376(3) . ?
 C104 C99 1.395(3) . ?
 C104 C103 1.390(3) . ?
 F124 C83 1.346(3) . ?
 C96 C95 1.378(3) . ?
 C99 B86 1.662(3) . ?
 C95 C94 1.375(3) . ?
 C83 C84 1.376(4) . ?
 C83 C82 1.372(4) . ?
 B86 C87 1.652(3) . ?
 B86 C93 1.654(3) . ?
 C94 C93 1.393(3) . ?
 C93 C98 1.391(3) . ?
 F112 C98 1.348(2) . ?
 F117 C91 1.346(3) . ?
 F120 C81 1.351(3) . ?
 F119 C89 1.348(3) . ?
 F121 C82 1.347(3) . ?
 C78 C46 1.532(3) . ?
 C78 C77 1.535(3) . ?
 F109 C102 1.350(3) . ?
 F118 C90 1.346(3) . ?
 C74 C75 1.533(3) . ?
 C74 C73 1.524(3) . ?
 C103 C102 1.365(4) . ?
 C103 F108 1.348(3) . ?
 C4 C10 1.528(3) . ?
 C17 C16 1.529(3) . ?
 C84 C85 1.385(3) . ?
 C82 C81 1.387(3) . ?
 C21 C20 1.517(4) . ?
 C91 C90 1.377(3) . ?
 C89 C90 1.378(4) . ?
 C8 C7 1.530(3) . ?
 C8 C40 1.531(3) . ?
 C38 C39 1.530(3) . ?
 C35 C36 1.531(3) . ?
 C46 C47 1.531(3) . ?
 C46 C45 1.527(3) . ?
 C39 C40 1.529(4) . ?
 C77 C79 1.533(3) . ?
 C19 C20 1.528(4) . ?
 C51 C52 1.521(3) . ?
 C73 C72 1.522(3) . ?
 C16 C15 1.517(4) . ?
 C71 C72 1.537(3) . ?
 C14 C15 1.526(4) . ?
 C45 C44 1.543(3) . ?
 C44 C43 1.549(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
 P1 Pd1 Br3 96.055(13) . . ?
 P3 Pd1 Br3 96.550(14) . . ?
 P3 Pd1 P1 163.090(18) . . ?
 C5 Pd1 Br3 171.12(6) . . ?
 C5 Pd1 P1 82.93(5) . . ?
 C5 Pd1 P3 82.88(5) . . ?
 P2 Pd2 Br3 99.149(14) . . ?
 P2 Pd2 P4 159.270(18) . . ?
 P4 Pd2 Br3 95.644(14) . . ?
 C43 Pd2 Br3 179.56(6) . . ?
 C43 Pd2 P2 81.28(5) . . ?
 C43 Pd2 P4 83.92(5) . . ?
 Pd2 Br3 Pd1 154.098(10) . . ?
 C26 P1 Pd1 112.91(7) . . ?
 C26 P1 C32 104.32(9) . . ?
 C24 P1 Pd1 103.56(6) . . ?
 C24 P1 C26 101.66(9) . . ?
 C24 P1 C32 107.90(9) . . ?
 C32 P1 Pd1 124.22(7) . . ?
 C62 P2 Pd2 105.25(7) . . ?
 C62 P2 C64 106.01(9) . . ?
 C62 P2 C70 108.05(10) . . ?
 C64 P2 Pd2 111.37(7) . . ?
 C70 P2 Pd2 120.33(7) . . ?
 C70 P2 C64 105.01(9) . . ?
 C12 P3 Pd1 124.22(7) . . ?
 C12 P3 C18 102.89(10) . . ?
 C18 P3 Pd1 113.56(7) . . ?
 C10 P3 Pd1 103.69(7) . . ?
 C10 P3 C12 106.04(9) . . ?
 C10 P3 C18 104.80(10) . . ?
 C48 P4 Pd2 102.14(7) . . ?
 C48 P4 C50 106.03(10) . . ?
 C48 P4 C56 104.77(9) . . ?
 C50 P4 Pd2 126.82(7) . . ?
 C50 P4 C56 103.78(10) . . ?
 C56 P4 Pd2 111.35(7) . . ?
 C6 C5 Pd1 114.20(13) . . ?
 C6 C5 C4 109.92(16) . . ?
 C4 C5 Pd1 114.01(12) . . ?
 C13 C12 P3 113.21(14) . . ?
 C13 C12 C17 111.06(19) . . ?
 C17 C12 P3 111.93(14) . . ?
 C12 C13 C14 110.61(19) . . ?
 C44 C62 P2 109.02(13) . . ?
 C69 C64 P2 109.31(13) . . ?
 C69 C64 C65 110.47(17) . . ?
 C65 C64 P2 112.31(14) . . ?
 C68 C69 C64 111.98(17) . . ?
 C23 C18 P3 113.56(15) . . ?
 C19 C18 P3 111.14(15) . . ?
 C19 C18 C23 110.57(18) . . ?
 C31 C26 P1 115.14(14) . . ?
 C31 C26 C27 109.91(17) . . ?
 C27 C26 P1 109.25(13) . . ?
 C60 C61 C56 111.20(19) . . ?
 C22 C23 C18 112.0(2) . . ?
 C29 C30 C31 112.28(19) . . ?
 C77 C76 C44 110.90(16) . . ?
 C5 C6 C38 108.05(16) . . ?
 C24 C6 C5 110.16(16) . . ?
 C24 C6 C38 109.15(16) . . ?
 C24 C6 C7 111.24(17) . . ?
 C7 C6 C5 109.82(16) . . ?
 C7 C6 C38 108.35(17) . . ?
 C54 C53 C52 110.3(2) . . ?
 C39 C41 C4 110.61(18) . . ?
 C34 C33 C32 111.50(18) . . ?
 C56 C57 C58 110.41(18) . . ?
 C26 C31 C30 110.02(18) . . ?
 C8 C9 C4 111.01(17) . . ?
 C48 C42 C79 109.74(16) . . ?
 C48 C42 C43 109.80(15) . . ?
 C47 C42 C48 111.45(16) . . ?
 C47 C42 C79 107.60(16) . . ?
 C47 C42 C43 109.48(16) . . ?
 C43 C42 C79 108.70(16) . . ?
 C59 C58 C57 112.07(19) . . ?
 C28 C29 C30 111.0(2) . . ?
 C32 C37 C36 111.64(19) . . ?
 C42 C48 P4 109.65(13) . . ?
 C53 C54 C55 111.6(2) . . ?
 C66 C67 C68 110.27(19) . . ?
 C55 C50 P4 112.53(15) . . ?
 C51 C50 P4 111.37(15) . . ?
 C51 C50 C55 109.86(18) . . ?
 C66 C65 C64 111.92(17) . . ?
 C28 C27 C26 111.57(18) . . ?
 C35 C34 C33 111.13(18) . . ?
 C54 C55 C50 110.8(2) . . ?
 C21 C22 C23 111.9(2) . . ?
 C75 C70 P2 113.83(14) . . ?
 C75 C70 C71 111.25(18) . . ?
 C71 C70 P2 110.24(14) . . ?
 C59 C60 C61 111.0(2) . . ?
 F113 C97 C96 119.79(19) . . ?
 F113 C97 C98 120.79(19) . . ?
 C96 C97 C98 119.4(2) . . ?
 F105 C100 C101 116.0(2) . . ?
 F105 C100 C99 119.3(2) . . ?
 C101 C100 C99 124.7(2) . . ?
 F106 C101 C100 120.6(2) . . ?
 F106 C101 C102 119.9(2) . . ?
 C102 C101 C100 119.5(2) . . ?
 C81 C80 B86 127.43(19) . . ?
 C81 C80 C85 113.93(19) . . ?
 C85 C80 B86 118.54(19) . . ?
 F115 C92 C87 121.31(19) . . ?
 F115 C92 C91 114.77(19) . . ?
 C87 C92 C91 123.9(2) . . ?
 F116 C88 C87 119.06(19) . . ?
 F116 C88 C89 115.8(2) . . ?
 C89 C88 C87 125.1(2) . . ?
 F107 C104 C99 121.65(19) . . ?
 F107 C104 C103 114.5(2) . . ?
 C103 C104 C99 123.9(2) . . ?
 F114 C96 C97 120.2(2) . . ?
 F114 C96 C95 120.3(2) . . ?
 C97 C96 C95 119.5(2) . . ?
 C100 C99 C104 112.9(2) . . ?
 C100 C99 B86 119.57(19) . . ?
 C104 C99 B86 126.70(19) . . ?
 F111 C95 C96 119.52(19) . . ?
 F111 C95 C94 121.4(2) . . ?
 C94 C95 C96 119.1(2) . . ?
 F124 C83 C84 120.8(2) . . ?
 F124 C83 C82 120.2(2) . . ?
 C82 C83 C84 119.0(2) . . ?
 C80 B86 C99 114.99(17) . . ?
 C80 B86 C87 103.12(16) . . ?
 C80 B86 C93 111.54(17) . . ?
 C87 B86 C99 111.84(17) . . ?
 C87 B86 C93 115.05(17) . . ?
 C93 B86 C99 100.81(16) . . ?
 C92 C87 C88 113.04(19) . . ?
 C92 C87 B86 128.80(19) . . ?
 C88 C87 B86 118.13(19) . . ?
 F110 C94 C95 116.14(19) . . ?
 F110 C94 C93 119.26(19) . . ?
 C95 C94 C93 124.6(2) . . ?
 C94 C93 B86 119.40(18) . . ?
 C98 C93 B86 126.36(18) . . ?
 C98 C93 C94 113.36(19) . . ?
 C46 C78 C77 108.66(16) . . ?
 C73 C74 C75 111.42(19) . . ?
 C102 C103 C104 119.8(2) . . ?
 F108 C103 C104 120.3(2) . . ?
 F108 C103 C102 119.9(2) . . ?
 C5 C4 C41 107.85(16) . . ?
 C9 C4 C5 109.90(17) . . ?
 C9 C4 C41 108.05(17) . . ?
 C10 C4 C5 109.72(17) . . ?
 C10 C4 C41 109.08(17) . . ?
 C10 C4 C9 112.13(17) . . ?
 C29 C28 C27 110.8(2) . . ?
 C16 C17 C12 110.73(19) . . ?
 F123 C84 C83 120.2(2) . . ?
 F123 C84 C85 120.6(2) . . ?
 C83 C84 C85 119.1(2) . . ?
 C67 C68 C69 110.82(18) . . ?
 C58 C59 C60 110.9(2) . . ?
 C83 C82 C81 120.1(2) . . ?
 F121 C82 C83 119.8(2) . . ?
 F121 C82 C81 120.1(2) . . ?
 F109 C102 C101 120.5(2) . . ?
 F109 C102 C103 120.4(3) . . ?
 C103 C102 C101 119.1(2) . . ?
 C20 C21 C22 110.5(2) . . ?
 F117 C91 C92 120.7(2) . . ?
 F117 C91 C90 119.5(2) . . ?
 C90 C91 C92 119.8(2) . . ?
 C88 C89 C90 119.2(2) . . ?
 F119 C89 C88 121.0(2) . . ?
 F119 C89 C90 119.8(2) . . ?
 C9 C8 C40 110.21(19) . . ?
 C7 C8 C9 108.04(17) . . ?
 C7 C8 C40 109.64(18) . . ?
 C39 C38 C6 110.34(17) . . ?
 C34 C35 C36 110.94(19) . . ?
 C47 C46 C78 109.66(17) . . ?
 C45 C46 C78 110.53(17) . . ?
 C45 C46 C47 108.67(16) . . ?
 C6 C24 P1 110.05(13) . . ?
 C41 C39 C38 109.13(18) . . ?
 C40 C39 C41 110.00(18) . . ?
 C40 C39 C38 109.4(2) . . ?
 C8 C7 C6 110.91(18) . . ?
 C76 C77 C78 109.33(17) . . ?
 C76 C77 C79 109.25(16) . . ?
 C79 C77 C78 109.72(17) . . ?
 C70 C75 C74 111.78(18) . . ?
 C80 C81 C82 123.6(2) . . ?
 F120 C81 C80 121.22(19) . . ?
 F120 C81 C82 115.2(2) . . ?
 C39 C40 C8 109.17(18) . . ?
 C77 C79 C42 110.67(17) . . ?
 C20 C19 C18 111.6(2) . . ?
 F118 C90 C91 120.2(2) . . ?
 F118 C90 C89 120.9(2) . . ?
 C91 C90 C89 118.9(2) . . ?
 C52 C51 C50 112.4(2) . . ?
 C46 C47 C42 111.05(16) . . ?
 F122 C85 C80 119.55(19) . . ?
 F122 C85 C84 116.2(2) . . ?
 C84 C85 C80 124.3(2) . . ?
 C97 C98 C93 124.0(2) . . ?
 F112 C98 C97 114.50(19) . . ?
 F112 C98 C93 121.44(18) . . ?
 C72 C73 C74 110.74(19) . . ?
 C15 C16 C17 111.8(2) . . ?
 C70 C71 C72 111.40(18) . . ?
 C21 C20 C19 111.5(2) . . ?
 C73 C72 C71 110.68(19) . . ?
 C67 C66 C65 111.42(18) . . ?
 C15 C14 C13 111.9(2) . . ?
 C35 C36 C37 111.94(19) . . ?
 C16 C15 C14 111.2(2) . . ?
 C53 C52 C51 110.0(2) . . ?
 C61 C56 P4 110.36(14) . . ?
 C61 C56 C57 109.23(18) . . ?
 C57 C56 P4 113.40(14) . . ?
 C4 C10 P3 110.07(13) . . ?
 C46 C45 C44 110.48(16) . . ?
 C62 C44 C76 110.37(16) . . ?
 C62 C44 C45 110.34(16) . . ?
 C62 C44 C43 110.74(15) . . ?
 C45 C44 C76 107.58(16) . . ?
 C45 C44 C43 109.53(16) . . ?
 C43 C44 C76 108.20(16) . . ?
 C33 C32 P1 113.21(14) . . ?
 C37 C32 P1 112.72(14) . . ?
 C37 C32 C33 109.93(17) . . ?
 C42 C43 Pd2 112.04(12) . . ?
 C42 C43 C44 110.40(15) . . ?
 C44 C43 Pd2 112.72(12) . . ?

_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  1.768
_oxdiff_exptl_absorpt_empirical_full_min  0.658
