#------------------------------------------------------------------------------
#$Date: 2025-10-30 01:15:05 +0200 (Thu, 30 Oct 2025) $
#$Revision: 303095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/61/1576121.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1576121
loop_
_publ_author_name
'Zhang, Cheng'
'Leforestier, Baptiste'
'Besnard, Céline'
'Mazet, Clement'
_publ_section_title
;
 Pd-Catalyzed Regiodivergent Arylation of Cyclic Allylboronates
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC07577G
_journal_year                    2025
_chemical_formula_moiety         'C46 H70 Br2 N2 O2 P2 Pd2, C4 H10 O'
_chemical_formula_sum            'C50 H80 Br2 N2 O3 P2 Pd2'
_chemical_formula_weight         1191.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-29
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-07-24 deposited with the CCDC.	2025-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.0030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.26540(10)
_cell_length_b                   15.40890(10)
_cell_length_c                   18.56470(10)
_cell_measurement_reflns_used    50262
_cell_measurement_temperature    120.00(11)
_cell_measurement_theta_max      74.6310
_cell_measurement_theta_min      2.3350
_cell_volume                     5443.20(6)
_computing_cell_refinement       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -39.00   0.50    7.00    --  -52.73   0.00 -60.00  102
  2  ω    -74.00 -24.00   0.50    7.00    --  -52.73   0.00-150.00  100
  3  ω    -72.00 -46.00   0.50    7.00    --  -52.73 125.00 -60.00   52
  4  ω    -45.00 -19.00   0.50    7.00    --  -52.73 118.00 -50.00   52
  5  ω    -69.00 -36.00   0.50    7.00    --  -52.73 125.00   0.00   66
  6  ω     34.00 109.00   0.50    7.00    --   64.59  15.00-180.00  150
  7  ω     35.00  91.00   0.50    7.00    --   64.59-125.00 -30.00  112
  8  ω     36.00  62.00   0.50    7.00    --   64.59-125.00-120.00   52
  9  ω     35.00  60.00   0.50    7.00    --   64.59-125.00 150.00   50
 10  ω     36.00  91.00   0.50    7.00    --   64.59-125.00 -90.00  110
 11  ω     43.00  68.00   0.50    7.00    --   64.59 -94.00 150.00   50
 12  ω     64.00  97.00   0.50    7.00    --   72.67-125.00 -30.00   66
 13  ω     69.00  94.00   0.50    7.00    --   77.48-158.00  69.00   50
 14  ω     42.00  77.00   0.50    7.00    --   77.48 -94.00  90.00   70
 15  ω     59.00 104.00   0.50    7.00    --   77.48-125.00 -30.00   90
 16  ω     42.00  86.00   0.50    7.00    --   77.48-125.00  60.00   88
 17  ω     49.00  75.00   0.50    7.00    --   77.48 -94.00 -30.00   52
 18  ω     79.00 104.00   0.50    7.00    --   77.48-125.00  30.00   50
 19  ω     37.00  62.00   0.50    7.00    --   77.48-125.00 -60.00   50
 20  ω     61.00 104.00   0.50    7.00    --   77.48-125.00 -90.00   86
 21  ω     58.00 103.00   0.50    7.00    --   77.48-125.00   0.00   90
 22  ω     79.00 104.00   0.50    7.00    --   77.48-125.00 -60.00   50
 23  ω     40.00  98.00   0.50    7.00    --   77.48-125.00-150.00  116
 24  ω     51.00  76.00   0.50    7.00    --   77.48  15.00  30.00   50
 25  ω     56.00  81.00   0.50    7.00    --   77.48 -94.00   0.00   50
 26  ω     49.00  74.00   0.50    7.00    --   77.48 -94.00  60.00   50
 27  ω     72.00 100.00   0.50    7.00    --   77.48-118.00-136.00   56
 28  ω     53.00  82.00   0.50    7.00    --   77.48 -94.00 150.00   58
 29  ω     55.00  80.00   0.50    7.00    --   77.48 -94.00-180.00   50
 30  ω     40.00  68.00   0.50    7.00    --   77.48-118.00-136.00   56
 31  ω     51.00  76.00   0.50    7.00    --   77.48 -94.00-120.00   50
 32  ω     94.00 119.00   0.50    7.00    --   77.48  15.00   0.00   50
 33  ω     43.00  85.00   0.50    7.00    --   77.48 -94.00 -90.00   84
 34  ω     74.00  99.00   0.50    7.00    --   77.48-125.00  90.00   50
 35  ω     63.00  95.00   0.50    7.00    --   77.50  12.00 175.78   64
 36  ω     65.00 124.00   0.50    7.00    --   77.50  22.00-163.18  118
 37  ω     42.00 101.00   0.50    7.00    --   77.50   4.00 112.84  118
 38  ω     61.00 110.00   0.50    7.00    --   77.50  20.00  39.34   98
 39  ω     41.00  84.00   0.50    7.00    --   77.50   1.00  40.35   86
 40  ω     61.00 122.00   0.50    7.00    --   77.50  19.00 -63.71  122
 41  ω     84.00 110.00   0.50    7.00    --   77.50  21.00 -35.69   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65425
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.782
_diffrn_reflns_theta_min         2.322
_exptl_absorpt_coefficient_mu    7.905
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.221
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       plate
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.448
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.031
_refine_diff_density_max         0.942
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         11035
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0657P)²+4.3286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10617
_reflns_number_total             11035
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc07577g2.cif
_cod_data_source_block           complex17
_cod_original_cell_volume        5443.19(6)
_cod_database_code               1576121
_shelx_shelxl_version_number     2019/2
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01L(H01D,H01E), C01N(H01F,H01G)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C18(H18), C19(H19), C21(H21), C22(H22),
 C27(H27), C28(H28), C30(H30), C31(H31), C43(H43), C44(H44), C48(H48), C49(H49)
2.c Idealised Me refined as rotating group:
 C01C(H01A,H01B,H01C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,
 H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,
 H16B,H16C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C33(H33A,H33B,H33C),
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C47(H47A,H47B,H47C),
 C01O(H01H,H01I,H01J), C01P(H01K,H01L,H01M)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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'
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 0.20672(2) 0.62701(2) 0.79384(2) 0.02131(7) Uani 1 1 d . . . . .
Pd2 Pd 0.32440(2) 0.58840(2) 0.67062(2) 0.02230(7) Uani 1 1 d . . . . .
Br1 Br 0.20294(2) 0.64836(2) 0.65623(2) 0.02596(8) Uani 1 1 d . . . . .
Br2 Br 0.33453(2) 0.66239(2) 0.79682(2) 0.02633(8) Uani 1 1 d . . . . .
P1 P 0.08704(4) 0.60441(4) 0.78637(3) 0.02345(14) Uani 1 1 d . . . . .
P2 P 0.43444(4) 0.52573(4) 0.68810(3) 0.02335(14) Uani 1 1 d . . . . .
O7 O 0.29764(12) 0.57333(14) 1.12563(10) 0.0341(5) Uani 1 1 d . . . . .
O46 O 0.20328(13) 0.47758(18) 0.35534(11) 0.0471(6) Uani 1 1 d . . . . .
N23 N -0.00502(14) 0.35707(16) 0.53708(13) 0.0309(5) Uani 1 1 d . . . . .
N32 N 0.48740(15) 0.36823(19) 0.98906(14) 0.0376(6) Uani 1 1 d . . . . .
C1 C 0.22947(14) 0.61269(18) 0.90302(14) 0.0239(5) Uani 1 1 d . . . . .
C01C C 0.55767(19) 0.3594(2) 1.02980(18) 0.0431(8) Uani 1 1 d . . . . .
H01A H 0.587124 0.327063 1.000603 0.065 Uiso 1 1 calc R U . . .
H01B H 0.555467 0.328038 1.075321 0.065 Uiso 1 1 calc R U . . .
H01C H 0.577893 0.417092 1.041027 0.065 Uiso 1 1 calc R U . . .
C2 C 0.25295(15) 0.53223(18) 0.93129(14) 0.0273(5) Uani 1 1 d . . . . .
H2 H 0.254255 0.484427 0.899217 0.033 Uiso 1 1 calc R U . . .
C3 C 0.27447(16) 0.52091(19) 1.00571(15) 0.0306(6) Uani 1 1 d . . . . .
H3 H 0.289122 0.465314 1.024330 0.037 Uiso 1 1 calc R U . . .
C4 C 0.27455(15) 0.59112(19) 1.05297(14) 0.0279(6) Uani 1 1 d . . . . .
C5 C 0.25296(16) 0.67203(19) 1.02534(15) 0.0290(6) Uani 1 1 d . . . . .
H5 H 0.253325 0.720479 1.057047 0.035 Uiso 1 1 calc R U . . .
C6 C 0.23060(15) 0.68168(19) 0.95014(14) 0.0283(6) Uani 1 1 d . . . . .
H6 H 0.215888 0.737183 0.931346 0.034 Uiso 1 1 calc R U . . .
C8 C 0.30993(19) 0.6463(2) 1.17316(16) 0.0387(7) Uani 1 1 d . . . . .
H8A H 0.340536 0.687842 1.153301 0.058 Uiso 1 1 calc R U . . .
H8B H 0.332646 0.627036 1.221434 0.058 Uiso 1 1 calc R U . . .
H8C H 0.265067 0.674317 1.177398 0.058 Uiso 1 1 calc R U . . .
C9 C 0.04869(16) 0.5424(2) 0.86002(15) 0.0326(6) Uani 1 1 d . . . . .
C10 C 0.05980(19) 0.5925(2) 0.93291(16) 0.0409(8) Uani 1 1 d . . . . .
H10A H 0.110142 0.602377 0.948586 0.061 Uiso 1 1 calc R U . . .
H10B H 0.040934 0.558416 0.970024 0.061 Uiso 1 1 calc R U . . .
H10C H 0.035373 0.648373 0.926418 0.061 Uiso 1 1 calc R U . . .
C11 C -0.02923(17) 0.5208(2) 0.83857(18) 0.0407(7) Uani 1 1 d . . . . .
H11A H -0.056611 0.574609 0.832825 0.061 Uiso 1 1 calc R U . . .
H11B H -0.044795 0.485078 0.876720 0.061 Uiso 1 1 calc R U . . .
H11C H -0.036245 0.488711 0.792405 0.061 Uiso 1 1 calc R U . . .
C12 C 0.08806(18) 0.4559(2) 0.86937(17) 0.0375(7) Uani 1 1 d . . . . .
H12A H 0.076754 0.421595 0.824621 0.056 Uiso 1 1 calc R U . . .
H12B H 0.073857 0.423859 0.910282 0.056 Uiso 1 1 calc R U . . .
H12C H 0.138771 0.466827 0.879202 0.056 Uiso 1 1 calc R U . . .
C13 C 0.04546(15) 0.71566(18) 0.77180(15) 0.0292(6) Uani 1 1 d . . . . .
C14 C -0.03114(16) 0.7235(2) 0.78581(18) 0.0378(7) Uani 1 1 d . . . . .
H14A H -0.061094 0.684045 0.753188 0.057 Uiso 1 1 calc R U . . .
H14B H -0.047466 0.783318 0.776531 0.057 Uiso 1 1 calc R U . . .
H14C H -0.033526 0.708216 0.836596 0.057 Uiso 1 1 calc R U . . .
C15 C 0.09082(18) 0.7783(2) 0.82338(17) 0.0374(7) Uani 1 1 d . . . . .
H15A H 0.090937 0.760055 0.873969 0.056 Uiso 1 1 calc R U . . .
H15B H 0.071508 0.837103 0.816549 0.056 Uiso 1 1 calc R U . . .
H15C H 0.139019 0.777826 0.812607 0.056 Uiso 1 1 calc R U . . .
C16 C 0.04709(18) 0.7458(2) 0.69297(16) 0.0356(7) Uani 1 1 d . . . . .
H16A H 0.095809 0.746961 0.683792 0.053 Uiso 1 1 calc R U . . .
H16B H 0.026816 0.804089 0.686079 0.053 Uiso 1 1 calc R U . . .
H16C H 0.019684 0.705472 0.658891 0.053 Uiso 1 1 calc R U . . .
C17 C 0.05726(15) 0.53768(17) 0.70662(14) 0.0250(5) Uani 1 1 d . . . . .
C18 C -0.01043(15) 0.53849(18) 0.66618(15) 0.0274(5) Uani 1 1 d . . . . .
H18 H -0.043648 0.579248 0.678531 0.033 Uiso 1 1 calc R U . . .
C19 C -0.03062(15) 0.48195(18) 0.60883(14) 0.0277(5) Uani 1 1 d . . . . .
H19 H -0.076687 0.485856 0.581875 0.033 Uiso 1 1 calc R U . . .
C20 C 0.01609(15) 0.41869(17) 0.58979(14) 0.0255(5) Uani 1 1 d . . . . .
C21 C 0.08526(15) 0.41913(17) 0.62895(14) 0.0255(5) Uani 1 1 d . . . . .
H21 H 0.119076 0.379549 0.616067 0.031 Uiso 1 1 calc R U . . .
C22 C 0.10404(14) 0.47654(17) 0.68569(14) 0.0241(5) Uani 1 1 d . . . . .
H22 H 0.150615 0.474496 0.711608 0.029 Uiso 1 1 calc R U . . .
C24 C -0.07355(17) 0.3639(2) 0.49206(15) 0.0342(7) Uani 1 1 d . . . . .
H24A H -0.109697 0.370973 0.523338 0.051 Uiso 1 1 calc R U . . .
H24B H -0.083041 0.311183 0.462692 0.051 Uiso 1 1 calc R U . . .
H24C H -0.074184 0.414327 0.459743 0.051 Uiso 1 1 calc R U . . .
C25 C 0.04690(17) 0.3037(2) 0.50919(16) 0.0347(7) Uani 1 1 d . . . . .
H25A H 0.075875 0.340269 0.482530 0.052 Uiso 1 1 calc R U . . .
H25B H 0.023017 0.259535 0.476274 0.052 Uiso 1 1 calc R U . . .
H25C H 0.076867 0.275291 0.549931 0.052 Uiso 1 1 calc R U . . .
C26 C 0.45376(15) 0.48840(18) 0.78220(14) 0.0273(5) Uani 1 1 d . . . . .
C27 C 0.52102(15) 0.4803(2) 0.82272(15) 0.0304(6) Uani 1 1 d . . . . .
H27 H 0.560132 0.501778 0.802730 0.036 Uiso 1 1 calc R U . . .
C28 C 0.53246(16) 0.4421(2) 0.89086(16) 0.0315(6) Uani 1 1 d . . . . .
H28 H 0.578889 0.438954 0.917034 0.038 Uiso 1 1 calc R U . . .
C29 C 0.47629(16) 0.40774(18) 0.92213(14) 0.0293(6) Uani 1 1 d . . . . .
C30 C 0.40847(16) 0.41534(19) 0.88140(15) 0.0290(6) Uani 1 1 d . . . . .
H30 H 0.369302 0.392687 0.900613 0.035 Uiso 1 1 calc R U . . .
C31 C 0.39806(15) 0.45519(18) 0.81401(14) 0.0268(5) Uani 1 1 d . . . . .
H31 H 0.351553 0.460264 0.788336 0.032 Uiso 1 1 calc R U . . .
C33 C 0.42908(19) 0.3388(2) 1.02247(17) 0.0408(8) Uani 1 1 d . . . . .
H33A H 0.396053 0.386782 1.024440 0.061 Uiso 1 1 calc R U . . .
H33B H 0.446307 0.318398 1.072051 0.061 Uiso 1 1 calc R U . . .
H33C H 0.405160 0.291121 0.993677 0.061 Uiso 1 1 calc R U . . .
C34 C 0.50144(15) 0.61081(18) 0.67264(15) 0.0277(6) Uani 1 1 d . . . . .
C35 C 0.57444(16) 0.5782(2) 0.66202(18) 0.0363(7) Uani 1 1 d . . . . .
H35A H 0.595531 0.545593 0.705275 0.054 Uiso 1 1 calc R U . . .
H35B H 0.604426 0.627834 0.654872 0.054 Uiso 1 1 calc R U . . .
H35C H 0.569956 0.540345 0.619117 0.054 Uiso 1 1 calc R U . . .
C36 C 0.47052(18) 0.66185(19) 0.60383(17) 0.0346(7) Uani 1 1 d . . . . .
H36A H 0.460473 0.621901 0.562437 0.052 Uiso 1 1 calc R U . . .
H36B H 0.504428 0.705677 0.593369 0.052 Uiso 1 1 calc R U . . .
H36C H 0.426953 0.690472 0.611868 0.052 Uiso 1 1 calc R U . . .
C37 C 0.50927(17) 0.6742(2) 0.73719(17) 0.0341(6) Uani 1 1 d . . . . .
H37A H 0.462780 0.695288 0.744097 0.051 Uiso 1 1 calc R U . . .
H37B H 0.538584 0.723341 0.727214 0.051 Uiso 1 1 calc R U . . .
H37C H 0.531432 0.644303 0.781492 0.051 Uiso 1 1 calc R U . . .
C38 C 0.44828(16) 0.42154(17) 0.63797(15) 0.0283(6) Uani 1 1 d . . . . .
C39 C 0.51786(17) 0.37592(19) 0.66650(18) 0.0360(7) Uani 1 1 d . . . . .
H39A H 0.557087 0.411365 0.655407 0.054 Uiso 1 1 calc R U . . .
H39B H 0.518913 0.319132 0.642927 0.054 Uiso 1 1 calc R U . . .
H39C H 0.522073 0.368105 0.719389 0.054 Uiso 1 1 calc R U . . .
C40 C 0.44397(19) 0.4366(2) 0.55569(16) 0.0377(7) Uani 1 1 d . . . . .
H40A H 0.399279 0.464810 0.536676 0.056 Uiso 1 1 calc R U . . .
H40B H 0.446884 0.380706 0.531095 0.056 Uiso 1 1 calc R U . . .
H40C H 0.483001 0.473755 0.546758 0.056 Uiso 1 1 calc R U . . .
C41 C 0.38829(17) 0.36019(18) 0.65105(16) 0.0309(6) Uani 1 1 d . . . . .
H41A H 0.393281 0.345794 0.703020 0.046 Uiso 1 1 calc R U . . .
H41B H 0.390455 0.306889 0.622687 0.046 Uiso 1 1 calc R U . . .
H41C H 0.342986 0.388892 0.635743 0.046 Uiso 1 1 calc R U . . .
C42 C 0.29599(15) 0.54814(18) 0.56657(14) 0.0279(6) Uani 1 1 d . . . . .
C43 C 0.30902(17) 0.5976(2) 0.50785(15) 0.0324(6) Uani 1 1 d . . . . .
H43 H 0.338573 0.647034 0.516460 0.039 Uiso 1 1 calc R U . . .
C44 C 0.27984(18) 0.5766(2) 0.43617(16) 0.0358(7) Uani 1 1 d . . . . .
H44 H 0.289791 0.611285 0.396732 0.043 Uiso 1 1 calc R U . . .
C45 C 0.23636(17) 0.5049(2) 0.42311(15) 0.0373(7) Uani 1 1 d . . . . .
C47 C 0.2198(2) 0.5244(3) 0.29384(17) 0.0519(10) Uani 1 1 d . . . . .
H47A H 0.193125 0.500141 0.249061 0.078 Uiso 1 1 calc R U . . .
H47B H 0.270214 0.519440 0.292097 0.078 Uiso 1 1 calc R U . . .
H47C H 0.207354 0.585607 0.298127 0.078 Uiso 1 1 calc R U . . .
C48 C 0.22126(17) 0.4559(2) 0.48174(16) 0.0364(7) Uani 1 1 d . . . . .
H48 H 0.190781 0.407264 0.473469 0.044 Uiso 1 1 calc R U . . .
C49 C 0.25076(16) 0.4783(2) 0.55214(15) 0.0315(6) Uani 1 1 d . . . . .
H49 H 0.239619 0.444736 0.591707 0.038 Uiso 1 1 calc R U . . .
C01L C 0.2232(3) 0.2053(4) 0.3117(3) 0.0812(15) Uani 1 1 d . . . . .
H01D H 0.172795 0.194489 0.293765 0.097 Uiso 1 1 calc R U . . .
H01E H 0.249177 0.151141 0.305479 0.097 Uiso 1 1 calc R U . . .
O01M O 0.2488(3) 0.2753(4) 0.2666(4) 0.156(2) Uani 1 1 d . . . . .
C01N C 0.2302(3) 0.2606(4) 0.1846(4) 0.0832(16) Uani 1 1 d . . . . .
H01F H 0.249232 0.203529 0.172821 0.100 Uiso 1 1 calc R U . . .
H01G H 0.178382 0.257485 0.171918 0.100 Uiso 1 1 calc R U . . .
C01O C 0.2318(4) 0.2268(4) 0.3888(4) 0.117(3) Uani 1 1 d . . . . .
H01H H 0.195250 0.268049 0.397433 0.176 Uiso 1 1 calc R U . . .
H01I H 0.278189 0.253037 0.403883 0.176 Uiso 1 1 calc R U . . .
H01J H 0.227889 0.173936 0.417219 0.176 Uiso 1 1 calc R U . . .
C01P C 0.2565(4) 0.3280(5) 0.1373(5) 0.132(3) Uani 1 1 d . . . . .
H01K H 0.243153 0.311841 0.085900 0.198 Uiso 1 1 calc R U . . .
H01L H 0.307795 0.331806 0.148996 0.198 Uiso 1 1 calc R U . . .
H01M H 0.235734 0.384330 0.145958 0.198 Uiso 1 1 calc R U . . .
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 1 0.0136
-1 1 -1 0.1308
1 -1 0 0.0932
1 1 -1 0.0274
-1 -1 1 0.0040
1 -1 -1 0.0823
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
Br2 Pd1 Br1 82.484(10) . . ?
P1 Pd1 Br1 94.983(18) . . ?
P1 Pd1 Br2 175.59(2) . . ?
C1 Pd1 Br1 169.18(8) . . ?
C1 Pd1 Br2 86.77(8) . . ?
C1 Pd1 P1 95.82(8) . . ?
Br1 Pd2 Br2 82.533(10) . . ?
P2 Pd2 Br1 176.363(19) . . ?
P2 Pd2 Br2 96.876(18) . . ?
C42 Pd2 Br1 84.38(8) . . ?
C42 Pd2 Br2 166.47(8) . . ?
C42 Pd2 P2 96.40(8) . . ?
Pd2 Br1 Pd1 88.045(10) . . ?
Pd1 Br2 Pd2 87.111(10) . . ?
C9 P1 Pd1 121.74(10) . . ?
C13 P1 Pd1 105.52(10) . . ?
C13 P1 C9 110.65(13) . . ?
C17 P1 Pd1 108.55(9) . . ?
C17 P1 C9 101.07(13) . . ?
C17 P1 C13 108.83(12) . . ?
C26 P2 Pd2 108.22(9) . . ?
C26 P2 C34 108.80(13) . . ?
C26 P2 C38 100.37(13) . . ?
C34 P2 Pd2 108.81(9) . . ?
C34 P2 C38 111.13(13) . . ?
C38 P2 Pd2 118.85(10) . . ?
C4 O7 C8 116.4(2) . . ?
C45 O46 C47 116.4(3) . . ?
C20 N23 C24 119.9(3) . . ?
C20 N23 C25 120.0(2) . . ?
C25 N23 C24 116.8(2) . . ?
C29 N32 C01C 121.0(3) . . ?
C29 N32 C33 120.6(3) . . ?
C33 N32 C01C 118.3(3) . . ?
C2 C1 Pd1 118.83(19) . . ?
C6 C1 Pd1 122.3(2) . . ?
C6 C1 C2 118.5(2) . . ?
N32 C01C H01A 109.5 . . ?
N32 C01C H01B 109.5 . . ?
N32 C01C H01C 109.5 . . ?
H01A C01C H01B 109.5 . . ?
H01A C01C H01C 109.5 . . ?
H01B C01C H01C 109.5 . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
O7 C4 C3 115.5(2) . . ?
O7 C4 C5 124.9(3) . . ?
C5 C4 C3 119.6(2) . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 121.5(3) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
O7 C8 H8A 109.5 . . ?
O7 C8 H8B 109.5 . . ?
O7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 P1 111.2(2) . . ?
C11 C9 P1 113.4(2) . . ?
C11 C9 C10 109.5(3) . . ?
C11 C9 C12 106.8(3) . . ?
C12 C9 P1 106.1(2) . . ?
C12 C9 C10 109.7(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 116.2(2) . . ?
C15 C13 P1 107.1(2) . . ?
C15 C13 C14 108.2(2) . . ?
C15 C13 C16 108.0(3) . . ?
C16 C13 P1 109.72(19) . . ?
C16 C13 C14 107.4(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 P1 125.5(2) . . ?
C18 C17 C22 116.3(2) . . ?
C22 C17 P1 118.1(2) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(3) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
N23 C20 C19 121.7(3) . . ?
N23 C20 C21 121.2(3) . . ?
C19 C20 C21 117.1(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 H22 118.7 . . ?
C21 C22 C17 122.7(2) . . ?
C21 C22 H22 118.7 . . ?
N23 C24 H24A 109.5 . . ?
N23 C24 H24B 109.5 . . ?
N23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N23 C25 H25A 109.5 . . ?
N23 C25 H25B 109.5 . . ?
N23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 P2 125.3(2) . . ?
C27 C26 C31 116.6(2) . . ?
C31 C26 P2 117.7(2) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 C26 122.2(3) . . ?
C28 C27 H27 118.9 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
N32 C29 C28 121.3(3) . . ?
N32 C29 C30 121.6(3) . . ?
C30 C29 C28 117.1(3) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C26 C31 H31 118.9 . . ?
C30 C31 C26 122.2(3) . . ?
C30 C31 H31 118.9 . . ?
N32 C33 H33A 109.5 . . ?
N32 C33 H33B 109.5 . . ?
N32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 P2 116.9(2) . . ?
C35 C34 C36 107.7(2) . . ?
C36 C34 P2 107.17(19) . . ?
C37 C34 P2 107.94(19) . . ?
C37 C34 C35 109.2(2) . . ?
C37 C34 C36 107.5(2) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 P2 113.7(2) . . ?
C39 C38 C40 108.7(2) . . ?
C39 C38 C41 107.5(2) . . ?
C40 C38 P2 111.79(19) . . ?
C40 C38 C41 108.9(2) . . ?
C41 C38 P2 105.99(19) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 Pd2 121.9(2) . . ?
C49 C42 Pd2 119.5(2) . . ?
C49 C42 C43 117.5(3) . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.8(3) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 H44 120.2 . . ?
C45 C44 C43 119.5(3) . . ?
C45 C44 H44 120.2 . . ?
O46 C45 C44 125.6(3) . . ?
O46 C45 C48 115.0(3) . . ?
C44 C45 C48 119.4(3) . . ?
O46 C47 H47A 109.5 . . ?
O46 C47 H47B 109.5 . . ?
O46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48 120.1 . . ?
C49 C48 C45 119.9(3) . . ?
C49 C48 H48 120.1 . . ?
C42 C49 C48 121.9(3) . . ?
C42 C49 H49 119.0 . . ?
C48 C49 H49 119.0 . . ?
H01D C01L H01E 107.8 . . ?
O01M C01L H01D 109.0 . . ?
O01M C01L H01E 109.0 . . ?
C01O C01L H01D 109.0 . . ?
C01O C01L H01E 109.0 . . ?
C01O C01L O01M 113.0(5) . . ?
C01L O01M C01N 113.9(5) . . ?
O01M C01N H01F 108.4 . . ?
O01M C01N H01G 108.4 . . ?
H01F C01N H01G 107.4 . . ?
C01P C01N O01M 115.7(6) . . ?
C01P C01N H01F 108.4 . . ?
C01P C01N H01G 108.4 . . ?
C01L C01O H01H 109.5 . . ?
C01L C01O H01I 109.5 . . ?
C01L C01O H01J 109.5 . . ?
H01H C01O H01I 109.5 . . ?
H01H C01O H01J 109.5 . . ?
H01I C01O H01J 109.5 . . ?
C01N C01P H01K 109.5 . . ?
C01N C01P H01L 109.5 . . ?
C01N C01P H01M 109.5 . . ?
H01K C01P H01L 109.5 . . ?
H01K C01P H01M 109.5 . . ?
H01L C01P H01M 109.5 . . ?
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 Br1 2.5654(3) . ?
Pd1 Br2 2.5141(3) . ?
Pd1 P1 2.3144(7) . ?
Pd1 C1 2.018(3) . ?
Pd2 Br1 2.4908(3) . ?
Pd2 Br2 2.5854(3) . ?
Pd2 P2 2.3059(7) . ?
Pd2 C42 2.021(3) . ?
P1 C9 1.909(3) . ?
P1 C13 1.894(3) . ?
P1 C17 1.820(3) . ?
P2 C26 1.821(3) . ?
P2 C34 1.893(3) . ?
P2 C38 1.895(3) . ?
O7 C4 1.380(3) . ?
O7 C8 1.427(4) . ?
O46 C45 1.384(3) . ?
O46 C47 1.428(5) . ?
N23 C20 1.378(3) . ?
N23 C24 1.452(4) . ?
N23 C25 1.452(4) . ?
N32 C01C 1.450(4) . ?
N32 C29 1.370(4) . ?
N32 C33 1.439(4) . ?
C1 C2 1.394(4) . ?
C1 C6 1.375(4) . ?
C01C H01A 0.9800 . ?
C01C H01B 0.9800 . ?
C01C H01C 0.9800 . ?
C2 H2 0.9500 . ?
C2 C3 1.390(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(4) . ?
C4 C5 1.387(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.403(4) . ?
C6 H6 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.543(4) . ?
C9 C11 1.529(4) . ?
C9 C12 1.530(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.543(4) . ?
C13 C15 1.533(4) . ?
C13 C16 1.540(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.399(4) . ?
C17 C22 1.400(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.409(4) . ?
C20 C21 1.415(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(4) . ?
C22 H22 0.9500 . ?
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 C27 1.398(4) . ?
C26 C31 1.400(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.409(4) . ?
C29 C30 1.408(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(4) . ?
C31 H31 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.535(4) . ?
C34 C36 1.538(4) . ?
C34 C37 1.535(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
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 C39 1.533(4) . ?
C38 C40 1.534(4) . ?
C38 C41 1.541(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.385(4) . ?
C42 C49 1.384(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.399(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(5) . ?
C45 C48 1.392(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.385(4) . ?
C49 H49 0.9500 . ?
C01L H01D 0.9900 . ?
C01L H01E 0.9900 . ?
C01L O01M 1.496(8) . ?
C01L C01O 1.454(9) . ?
O01M C01N 1.525(8) . ?
C01N H01F 0.9900 . ?
C01N H01G 0.9900 . ?
C01N C01P 1.499(9) . ?
C01O H01H 0.9800 . ?
C01O H01I 0.9800 . ?
C01O H01J 0.9800 . ?
C01P H01K 0.9800 . ?
C01P H01L 0.9800 . ?
C01P H01M 0.9800 . ?
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
Pd1 P1 C13 C14 -163.79(19) . . . . ?
Pd1 P1 C13 C15 -42.8(2) . . . . ?
Pd1 P1 C13 C16 74.2(2) . . . . ?
Pd1 P1 C17 C18 -152.1(2) . . . . ?
Pd1 P1 C17 C22 31.8(2) . . . . ?
Pd1 C1 C2 C3 175.0(2) . . . . ?
Pd1 C1 C6 C5 -173.8(2) . . . . ?
Pd2 P2 C26 C27 -152.3(2) . . . . ?
Pd2 P2 C26 C31 35.9(2) . . . . ?
Pd2 P2 C34 C35 -164.61(19) . . . . ?
Pd2 P2 C34 C36 -43.7(2) . . . . ?
Pd2 P2 C34 C37 71.9(2) . . . . ?
Pd2 P2 C38 C39 -167.15(17) . . . . ?
Pd2 P2 C38 C40 69.3(2) . . . . ?
Pd2 P2 C38 C41 -49.3(2) . . . . ?
Pd2 C42 C43 C44 -169.7(2) . . . . ?
Pd2 C42 C49 C48 170.2(2) . . . . ?
P1 C17 C18 C19 -175.8(2) . . . . ?
P1 C17 C22 C21 175.8(2) . . . . ?
P2 C26 C27 C28 -172.3(2) . . . . ?
P2 C26 C31 C30 171.7(2) . . . . ?
O7 C4 C5 C6 180.0(3) . . . . ?
O46 C45 C48 C49 -179.1(3) . . . . ?
N23 C20 C21 C22 -174.5(2) . . . . ?
N32 C29 C30 C31 -179.9(3) . . . . ?
C1 C2 C3 C4 -1.7(4) . . . . ?
C01C N32 C29 C28 -0.8(5) . . . . ?
C01C N32 C29 C30 178.8(3) . . . . ?
C2 C1 C6 C5 -1.6(4) . . . . ?
C2 C3 C4 O7 -179.2(3) . . . . ?
C2 C3 C4 C5 0.1(5) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C6 C1 C2 C3 2.5(4) . . . . ?
C8 O7 C4 C3 169.4(3) . . . . ?
C8 O7 C4 C5 -9.9(4) . . . . ?
C9 P1 C13 C14 -30.3(2) . . . . ?
C9 P1 C13 C15 90.7(2) . . . . ?
C9 P1 C13 C16 -152.3(2) . . . . ?
C9 P1 C17 C18 78.8(3) . . . . ?
C9 P1 C17 C22 -97.3(2) . . . . ?
C13 P1 C17 C18 -37.7(3) . . . . ?
C13 P1 C17 C22 146.2(2) . . . . ?
C17 P1 C13 C14 79.9(2) . . . . ?
C17 P1 C13 C15 -159.1(2) . . . . ?
C17 P1 C13 C16 -42.1(2) . . . . ?
C17 C18 C19 C20 1.9(4) . . . . ?
C18 C17 C22 C21 -0.6(4) . . . . ?
C18 C19 C20 N23 174.2(3) . . . . ?
C18 C19 C20 C21 -3.6(4) . . . . ?
C19 C20 C21 C22 3.3(4) . . . . ?
C20 C21 C22 C17 -1.3(4) . . . . ?
C22 C17 C18 C19 0.3(4) . . . . ?
C24 N23 C20 C19 9.2(4) . . . . ?
C24 N23 C20 C21 -173.0(3) . . . . ?
C25 N23 C20 C19 168.4(3) . . . . ?
C25 N23 C20 C21 -13.9(4) . . . . ?
C26 P2 C34 C35 77.7(2) . . . . ?
C26 P2 C34 C36 -161.37(19) . . . . ?
C26 P2 C34 C37 -45.8(2) . . . . ?
C26 P2 C38 C39 -49.5(2) . . . . ?
C26 P2 C38 C40 -173.1(2) . . . . ?
C26 P2 C38 C41 68.4(2) . . . . ?
C26 C27 C28 C29 1.3(5) . . . . ?
C27 C26 C31 C30 -0.9(4) . . . . ?
C27 C28 C29 N32 178.7(3) . . . . ?
C27 C28 C29 C30 -0.9(4) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C29 C30 C31 C26 1.2(4) . . . . ?
C31 C26 C27 C28 -0.4(4) . . . . ?
C33 N32 C29 C28 175.7(3) . . . . ?
C33 N32 C29 C30 -4.7(5) . . . . ?
C34 P2 C26 C27 -34.2(3) . . . . ?
C34 P2 C26 C31 154.0(2) . . . . ?
C34 P2 C38 C39 65.4(2) . . . . ?
C34 P2 C38 C40 -58.1(3) . . . . ?
C34 P2 C38 C41 -176.67(18) . . . . ?
C38 P2 C26 C27 82.5(3) . . . . ?
C38 P2 C26 C31 -89.3(2) . . . . ?
C38 P2 C34 C35 -31.9(3) . . . . ?
C38 P2 C34 C36 89.0(2) . . . . ?
C38 P2 C34 C37 -155.4(2) . . . . ?
C42 C43 C44 C45 0.4(5) . . . . ?
C43 C42 C49 C48 2.3(4) . . . . ?
C43 C44 C45 O46 179.0(3) . . . . ?
C43 C44 C45 C48 1.3(5) . . . . ?
C44 C45 C48 C49 -1.2(5) . . . . ?
C45 C48 C49 C42 -0.7(5) . . . . ?
C47 O46 C45 C44 4.6(5) . . . . ?
C47 O46 C45 C48 -177.6(3) . . . . ?
C49 C42 C43 C44 -2.2(5) . . . . ?
C01L O01M C01N C01P -178.4(6) . . . . ?
C01O C01L O01M C01N -171.1(5) . . . . ?
