#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/24/7002457.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_7002457
loop_
_publ_author_name
'Howard, Ruth H.'
'Alonso-Moreno, Carlos'
'Broomfield, Lewis M.'
'Hughes, David L.'
'Wright, Joseph A.'
'Bochmann, Manfred'
_publ_section_title
;
 Synthesis and structures of complexes with axially chiral
 isoquinolinyl-naphtholate ligands
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8667
_journal_page_last               8682
_journal_paper_doi               10.1039/b907982c
_journal_year                    2009
_chemical_formula_moiety         'C54 H42 Br2 N2 P2 Pd2, C H2 Cl2, n(H2 O?)'
_chemical_formula_structural     '[PdBr(PPh3)(mu-isoquinolinyl)]2.CH2Cl2.n(H2O)'
_chemical_formula_sum            'C56 H47 Br2 Cl2 N2 O1.5 P2 Pd2'
_chemical_formula_weight         1277.42
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                109.028(6)
_cell_angle_beta                 99.561(5)
_cell_angle_gamma                99.732(6)
_cell_formula_units_Z            2
_cell_length_a                   11.3491(8)
_cell_length_b                   13.3734(10)
_cell_length_c                   18.5704(8)
_cell_measurement_temperature    140(1)
_cell_volume                     2551.1(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.28c4 beta
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.28c4 beta
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.28c4 beta
;
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38734
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    2.482
_exptl_absorpt_correction_T_max  0.724
_exptl_absorpt_correction_T_min  0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.28c4 beta
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1270
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.962
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         11670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0658P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1052
_reflns_number_gt                8968
_reflns_number_total             11670
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b907982c.txt
_cod_data_source_block           '[PdBr(PPh3)(mu-isoquinolinyl)]2'
_cod_original_formula_sum        'C56 H47 Br2 Cl2 N2 O1.50 P2 Pd2'
_cod_database_code               7002457
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.74517(2) 0.629128(19) 0.233458(14) 0.01429(7) Uani 1 1 d . . .
Pd2 Pd 0.71868(2) 0.40373(2) 0.258685(14) 0.01675(7) Uani 1 1 d . . .
Br3 Br 0.78765(4) 0.42218(4) 0.39740(2) 0.03834(11) Uani 1 1 d . . .
Br4 Br 0.54950(3) 0.68639(3) 0.21058(2) 0.02829(10) Uani 1 1 d . . .
P1 P 0.52139(8) 0.32306(7) 0.24995(5) 0.01748(18) Uani 1 1 d . . .
P2 P 0.83154(8) 0.78534(7) 0.33954(5) 0.01615(17) Uani 1 1 d . . .
C11 C 0.4937(3) 0.1894(3) 0.2583(2) 0.0223(7) Uani 1 1 d . . .
C12 C 0.3741(4) 0.1263(3) 0.2415(2) 0.0284(8) Uani 1 1 d . . .
H12 H 0.3069 0.1507 0.2240 0.034 Uiso 1 1 calc R . .
C13 C 0.3569(4) 0.0272(3) 0.2513(2) 0.0341(9) Uani 1 1 d . . .
H13 H 0.2773 -0.0142 0.2411 0.041 Uiso 1 1 calc R . .
C14 C 0.4539(4) -0.0113(3) 0.2754(2) 0.0341(10) Uani 1 1 d . . .
H14 H 0.4405 -0.0787 0.2809 0.041 Uiso 1 1 calc R . .
C15 C 0.5723(4) 0.0506(3) 0.2917(3) 0.0367(10) Uani 1 1 d . . .
H15 H 0.6391 0.0250 0.3082 0.044 Uiso 1 1 calc R . .
C16 C 0.5910(4) 0.1504(3) 0.2835(2) 0.0307(9) Uani 1 1 d . . .
H16 H 0.6708 0.1922 0.2953 0.037 Uiso 1 1 calc R . .
C21 C 0.4646(3) 0.4095(3) 0.3284(2) 0.0204(7) Uani 1 1 d . . .
C22 C 0.3895(4) 0.3689(3) 0.3684(2) 0.0315(9) Uani 1 1 d . . .
H22 H 0.3668 0.2941 0.3565 0.038 Uiso 1 1 calc R . .
C23 C 0.3476(4) 0.4385(3) 0.4263(2) 0.0351(10) Uani 1 1 d . . .
H23 H 0.2972 0.4106 0.4534 0.042 Uiso 1 1 calc R . .
C24 C 0.3806(4) 0.5489(3) 0.4437(2) 0.0322(9) Uani 1 1 d . . .
H24 H 0.3520 0.5957 0.4823 0.039 Uiso 1 1 calc R . .
C25 C 0.4553(4) 0.5899(3) 0.4046(2) 0.0344(9) Uani 1 1 d . . .
H25 H 0.4769 0.6647 0.4164 0.041 Uiso 1 1 calc R . .
C26 C 0.4993(4) 0.5212(3) 0.3473(2) 0.0305(9) Uani 1 1 d . . .
H26 H 0.5518 0.5499 0.3217 0.037 Uiso 1 1 calc R . .
C31 C 0.4105(3) 0.3035(3) 0.1597(2) 0.0202(7) Uani 1 1 d . . .
C32 C 0.3679(4) 0.2049(3) 0.0974(2) 0.0294(8) Uani 1 1 d . . .
H32 H 0.3914 0.1434 0.1018 0.035 Uiso 1 1 calc R . .
C33 C 0.2908(4) 0.1969(3) 0.0286(2) 0.0345(9) Uani 1 1 d . . .
H33 H 0.2621 0.1299 -0.0125 0.041 Uiso 1 1 calc R . .
C34 C 0.2563(4) 0.2863(4) 0.0205(2) 0.0354(10) Uani 1 1 d . . .
H34 H 0.2046 0.2805 -0.0258 0.042 Uiso 1 1 calc R . .
C35 C 0.2991(4) 0.3858(3) 0.0819(3) 0.0359(10) Uani 1 1 d . . .
H35 H 0.2759 0.4470 0.0766 0.043 Uiso 1 1 calc R . .
C36 C 0.3757(3) 0.3950(3) 0.1509(2) 0.0265(8) Uani 1 1 d . . .
H36 H 0.4043 0.4624 0.1917 0.032 Uiso 1 1 calc R . .
C41 C 0.9838(3) 0.7880(3) 0.3907(2) 0.0202(7) Uani 1 1 d . . .
C42 C 1.0891(3) 0.8638(3) 0.3974(2) 0.0297(9) Uani 1 1 d . . .
H42 H 1.0835 0.9197 0.3786 0.036 Uiso 1 1 calc R . .
C43 C 1.2029(4) 0.8551(3) 0.4327(3) 0.0426(11) Uani 1 1 d . . .
H43 H 1.2735 0.9062 0.4378 0.051 Uiso 1 1 calc R . .
C44 C 1.2132(4) 0.7733(4) 0.4598(3) 0.0464(12) Uani 1 1 d . . .
H44 H 1.2903 0.7687 0.4829 0.056 Uiso 1 1 calc R . .
C45 C 1.1090(4) 0.6968(3) 0.4531(2) 0.0376(10) Uani 1 1 d . . .
H45 H 1.1157 0.6413 0.4723 0.045 Uiso 1 1 calc R . .
C46 C 0.9955(4) 0.7037(3) 0.4179(2) 0.0264(8) Uani 1 1 d . . .
H46 H 0.9256 0.6514 0.4122 0.032 Uiso 1 1 calc R . .
C51 C 0.8499(3) 0.9073(3) 0.3147(2) 0.0192(7) Uani 1 1 d . . .
C52 C 0.8920(3) 1.0101(3) 0.3741(2) 0.0249(8) Uani 1 1 d . . .
H52 H 0.9079 1.0165 0.4264 0.030 Uiso 1 1 calc R . .
C53 C 0.9101(4) 1.1030(3) 0.3548(2) 0.0305(9) Uani 1 1 d . . .
H53 H 0.9387 1.1715 0.3943 0.037 Uiso 1 1 calc R . .
C54 C 0.8860(4) 1.0938(3) 0.2784(3) 0.0386(10) Uani 1 1 d . . .
H54 H 0.8995 1.1561 0.2659 0.046 Uiso 1 1 calc R . .
C55 C 0.8413(4) 0.9922(3) 0.2189(2) 0.0368(10) Uani 1 1 d . . .
H55 H 0.8238 0.9864 0.1667 0.044 Uiso 1 1 calc R . .
C56 C 0.8230(4) 0.9000(3) 0.2377(2) 0.0266(8) Uani 1 1 d . . .
H56 H 0.7922 0.8319 0.1978 0.032 Uiso 1 1 calc R . .
C61 C 0.7456(3) 0.8188(3) 0.41662(19) 0.0194(7) Uani 1 1 d . . .
C62 C 0.6401(3) 0.8555(3) 0.4014(2) 0.0237(8) Uani 1 1 d . . .
H62 H 0.6145 0.8623 0.3533 0.028 Uiso 1 1 calc R . .
C63 C 0.5731(4) 0.8820(3) 0.4580(2) 0.0316(9) Uani 1 1 d . . .
H63 H 0.5020 0.9058 0.4474 0.038 Uiso 1 1 calc R . .
C64 C 0.6104(4) 0.8735(3) 0.5292(2) 0.0356(10) Uani 1 1 d . . .
H64 H 0.5642 0.8902 0.5665 0.043 Uiso 1 1 calc R . .
C65 C 0.7168(4) 0.8402(3) 0.5455(2) 0.0345(10) Uani 1 1 d . . .
H65 H 0.7439 0.8366 0.5945 0.041 Uiso 1 1 calc R . .
C66 C 0.7835(4) 0.8120(3) 0.4889(2) 0.0274(8) Uani 1 1 d . . .
H66 H 0.8545 0.7883 0.4998 0.033 Uiso 1 1 calc R . .
C71 C 0.9002(3) 0.5760(3) 0.24279(19) 0.0179(7) Uani 1 1 d . . .
N72 N 0.8923(3) 0.4876(2) 0.26066(16) 0.0188(6) Uani 1 1 d . . .
C73 C 0.9954(3) 0.4498(3) 0.2758(2) 0.0252(8) Uani 1 1 d . . .
H73 H 0.9887 0.3896 0.2909 0.030 Uiso 1 1 calc R . .
C74 C 1.1057(3) 0.4970(3) 0.2696(2) 0.0284(8) Uani 1 1 d . . .
H74 H 1.1745 0.4715 0.2827 0.034 Uiso 1 1 calc R . .
C75 C 1.2273(3) 0.6338(3) 0.2292(2) 0.0332(9) Uani 1 1 d . . .
H75 H 1.2987 0.6112 0.2411 0.040 Uiso 1 1 calc R . .
C76 C 1.2300(4) 0.7128(3) 0.1988(3) 0.0361(10) Uani 1 1 d . . .
H76 H 1.3029 0.7427 0.1889 0.043 Uiso 1 1 calc R . .
C77 C 1.1241(4) 0.7505(3) 0.1817(2) 0.0323(9) Uani 1 1 d . . .
H77 H 1.1269 0.8039 0.1597 0.039 Uiso 1 1 calc R . .
C78 C 1.0179(3) 0.7089(3) 0.1974(2) 0.0242(8) Uani 1 1 d . . .
H78 H 0.9491 0.7360 0.1879 0.029 Uiso 1 1 calc R . .
C79 C 1.0105(3) 0.6240(3) 0.2284(2) 0.0200(7) Uani 1 1 d . . .
C80 C 1.1174(3) 0.5853(3) 0.2430(2) 0.0248(8) Uani 1 1 d . . .
C91 C 0.6757(3) 0.3915(3) 0.14734(19) 0.0174(7) Uani 1 1 d . . .
N92 N 0.6759(2) 0.4844(2) 0.13644(15) 0.0158(6) Uani 1 1 d . . .
C93 C 0.6407(3) 0.4867(3) 0.0631(2) 0.0192(7) Uani 1 1 d . . .
H93 H 0.6410 0.5535 0.0577 0.023 Uiso 1 1 calc R . .
C94 C 0.6051(3) 0.3946(3) -0.0023(2) 0.0214(7) Uani 1 1 d . . .
H94 H 0.5784 0.3980 -0.0514 0.026 Uiso 1 1 calc R . .
C95 C 0.5785(4) 0.1938(3) -0.0601(2) 0.0300(9) Uani 1 1 d . . .
H95 H 0.5509 0.1933 -0.1103 0.036 Uiso 1 1 calc R . .
C96 C 0.5890(4) 0.1004(3) -0.0495(2) 0.0353(10) Uani 1 1 d . . .
H96 H 0.5678 0.0356 -0.0927 0.042 Uiso 1 1 calc R . .
C97 C 0.6314(4) 0.0992(3) 0.0256(2) 0.0334(9) Uani 1 1 d . . .
H97 H 0.6416 0.0345 0.0315 0.040 Uiso 1 1 calc R . .
C98 C 0.6574(4) 0.1921(3) 0.0896(2) 0.0255(8) Uani 1 1 d . . .
H98 H 0.6818 0.1899 0.1393 0.031 Uiso 1 1 calc R . .
C99 C 0.6477(3) 0.2919(3) 0.0815(2) 0.0199(7) Uani 1 1 d . . .
C100 C 0.6096(3) 0.2931(3) 0.0056(2) 0.0217(7) Uani 1 1 d . . .
Cl1 Cl 0.0716(8) 0.5290(8) 0.9876(5) 0.102(3) Uani 0.50 1 d P . .
Cl2 Cl -0.0504(3) 0.3825(3) 1.0460(2) 0.0793(10) Uani 0.50 1 d P . .
C1 C -0.0858(17) 0.4674(13) 1.0106(11) 0.022(3) Uiso 0.50 1 d P . .
Cl3 Cl 0.0260(6) 0.1737(5) 0.1378(4) 0.1225(18) Uani 0.50 1 d P . .
Cl4 Cl -0.0630(4) 0.1089(6) -0.0323(4) 0.136(2) Uani 0.50 1 d P . .
C3 C -0.0304(17) 0.2254(16) 0.0634(11) 0.112(6) Uiso 0.50 1 d P . .
C4 C 0.0874(17) 0.2150(15) 0.1839(11) 0.089(5) Uiso 0.50 1 d P . .
C5 C -0.013(5) 0.076(4) 0.029(3) 0.154(17) Uiso 0.25 1 d P . .
O6 O 0.0732(8) 0.0042(7) 0.1053(5) 0.071(2) Uiso 0.50 1 d P . .
O7 O -0.0549(12) 0.1656(10) 0.1121(7) 0.099(4) Uiso 0.50 1 d P . .
O8 O 0.0451(14) 0.3674(13) 0.4293(9) 0.156(5) Uiso 0.50 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Pd Pd -0.9988 1.0072 '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'
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
C71 Pd1 N92 84.52(12) . . ?
C71 Pd1 P2 92.34(9) . . ?
N92 Pd1 P2 176.80(8) . . ?
C71 Pd1 Br4 175.46(9) . . ?
N92 Pd1 Br4 91.46(8) . . ?
P2 Pd1 Br4 91.65(3) . . ?
C71 Pd1 Pd2 64.87(10) . . ?
N92 Pd1 Pd2 60.85(7) . . ?
P2 Pd1 Pd2 118.30(2) . . ?
Br4 Pd1 Pd2 114.885(14) . . ?
C91 Pd2 N72 84.97(12) . . ?
C91 Pd2 P1 90.82(10) . . ?
N72 Pd2 P1 174.02(8) . . ?
C91 Pd2 Br3 176.01(9) . . ?
N72 Pd2 Br3 91.22(8) . . ?
P1 Pd2 Br3 93.07(3) . . ?
C91 Pd2 Pd1 65.08(9) . . ?
N72 Pd2 Pd1 61.22(8) . . ?
P1 Pd2 Pd1 113.11(2) . . ?
Br3 Pd2 Pd1 113.993(16) . . ?
C11 P1 C21 105.47(16) . . ?
C11 P1 C31 103.99(16) . . ?
C21 P1 C31 104.43(16) . . ?
C11 P1 Pd2 117.06(13) . . ?
C21 P1 Pd2 109.40(12) . . ?
C31 P1 Pd2 115.34(11) . . ?
C41 P2 C51 105.74(16) . . ?
C41 P2 C61 104.68(16) . . ?
C51 P2 C61 102.01(15) . . ?
C41 P2 Pd1 113.23(11) . . ?
C51 P2 Pd1 113.13(11) . . ?
C61 P2 Pd1 116.81(11) . . ?
C16 C11 C12 118.8(3) . . ?
C16 C11 P1 120.1(3) . . ?
C12 C11 P1 121.0(3) . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C14 C13 C12 121.5(4) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 119.5(4) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C11 C16 C15 121.2(4) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C22 C21 C26 119.3(3) . . ?
C22 C21 P1 123.2(3) . . ?
C26 C21 P1 117.5(3) . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.1(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 119.6(4) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
C32 C31 C36 118.4(3) . . ?
C32 C31 P1 123.3(3) . . ?
C36 C31 P1 118.0(3) . . ?
C31 C32 C33 120.7(4) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.7(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 119.4(4) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 120.2(4) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C42 C41 C46 119.0(3) . . ?
C42 C41 P2 123.1(3) . . ?
C46 C41 P2 117.6(3) . . ?
C41 C42 C43 119.2(4) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 121.3(4) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C43 C44 C45 120.2(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C46 C45 C44 119.4(4) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C45 C46 C41 120.9(4) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
C56 C51 C52 119.0(3) . . ?
C56 C51 P2 121.1(3) . . ?
C52 C51 P2 119.9(3) . . ?
C53 C52 C51 119.8(3) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C54 C53 C52 120.2(4) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.5(4) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 119.5(4) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C51 C56 C55 120.9(4) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C66 C61 C62 119.1(3) . . ?
C66 C61 P2 122.8(3) . . ?
C62 C61 P2 118.1(3) . . ?
C63 C62 C61 119.9(4) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C64 C63 C62 120.6(4) . . ?
C64 C63 H63 119.7 . . ?
C62 C63 H63 119.7 . . ?
C63 C64 C65 119.7(4) . . ?
C63 C64 H64 120.1 . . ?
C65 C64 H64 120.1 . . ?
C64 C65 C66 120.0(4) . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 C65 120.6(4) . . ?
C61 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
N72 C71 C79 120.3(3) . . ?
N72 C71 Pd1 115.2(2) . . ?
C79 C71 Pd1 124.4(2) . . ?
C71 N72 C73 120.3(3) . . ?
C71 N72 Pd2 118.0(2) . . ?
C73 N72 Pd2 121.6(2) . . ?
C74 C73 N72 122.1(3) . . ?
C74 C73 H73 119.0 . . ?
N72 C73 H73 119.0 . . ?
C73 C74 C80 120.2(3) . . ?
C73 C74 H74 119.9 . . ?
C80 C74 H74 119.9 . . ?
C76 C75 C80 120.7(4) . . ?
C76 C75 H75 119.7 . . ?
C80 C75 H75 119.7 . . ?
C75 C76 C77 121.0(4) . . ?
C75 C76 H76 119.5 . . ?
C77 C76 H76 119.5 . . ?
C78 C77 C76 119.9(4) . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C78 C79 120.8(4) . . ?
C77 C78 H78 119.6 . . ?
C79 C78 H78 119.6 . . ?
C71 C79 C80 119.5(3) . . ?
C71 C79 C78 122.3(3) . . ?
C80 C79 C78 118.2(3) . . ?
C75 C80 C74 123.7(4) . . ?
C75 C80 C79 119.3(4) . . ?
C74 C80 C79 117.0(3) . . ?
N92 C91 C99 120.1(3) . . ?
N92 C91 Pd2 115.4(2) . . ?
C99 C91 Pd2 124.6(2) . . ?
C91 N92 C93 121.2(3) . . ?
C91 N92 Pd1 118.1(2) . . ?
C93 N92 Pd1 120.5(2) . . ?
C94 C93 N92 122.2(3) . . ?
C94 C93 H93 118.9 . . ?
N92 C93 H93 118.9 . . ?
C93 C94 C100 118.9(3) . . ?
C93 C94 H94 120.6 . . ?
C100 C94 H94 120.6 . . ?
C96 C95 C100 119.8(4) . . ?
C96 C95 H95 120.1 . . ?
C100 C95 H95 120.1 . . ?
C95 C96 C97 121.2(4) . . ?
C95 C96 H96 119.4 . . ?
C97 C96 H96 119.4 . . ?
C98 C97 C96 120.2(4) . . ?
C98 C97 H97 119.9 . . ?
C96 C97 H97 119.9 . . ?
C97 C98 C99 120.7(4) . . ?
C97 C98 H98 119.7 . . ?
C99 C98 H98 119.7 . . ?
C98 C99 C100 118.7(3) . . ?
C98 C99 C91 122.3(3) . . ?
C100 C99 C91 118.9(3) . . ?
C99 C100 C95 119.3(3) . . ?
C99 C100 C94 118.4(3) . . ?
C95 C100 C94 122.3(3) . . ?
Cl2 Cl1 Cl1 110.4(8) 2_567 2_567 ?
Cl2 Cl1 C1 108.6(4) 2_567 . ?
Cl1 C1 Cl2 80(8) 2_567 . ?
Cl2 C1 Cl1 103.1(8) . . ?
O7 Cl3 C4 143.7(17) . . ?
O7 Cl3 C3 50.9(10) . . ?
C4 Cl3 C3 124.4(14) . . ?
O7 Cl3 C5 67.9(17) . . ?
C4 Cl3 C5 147.3(19) . . ?
C3 Cl3 C5 62.3(16) . . ?
C5 Cl4 O6 97(2) . 2 ?
C5 Cl4 C3 71(2) . . ?
O6 Cl4 C3 167.8(8) 2 . ?
O7 C3 Cl4 98.9(12) . . ?
Cl3 C3 Cl4 105.7(10) . . ?
O7 C3 C5 62.7(17) . . ?
Cl3 C3 C5 62.0(17) . . ?
Cl4 C5 O7 102(3) . . ?
Cl4 C5 Cl3 121(3) . . ?
Cl4 C5 C3 66(2) . . ?
Cl3 C5 C3 55.7(15) . . ?
Cl3 O7 C3 98.4(14) . . ?
C3 O7 C4 100.2(13) . . ?
Cl3 O7 C5 83.5(19) . . ?
C3 O7 C5 72.9(18) . . ?
C4 O7 C5 101.4(18) . . ?
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 C71 2.007(3) . ?
Pd1 N92 2.086(3) . ?
Pd1 P2 2.2779(9) . ?
Pd1 Br4 2.4844(5) . ?
Pd1 Pd2 3.1713(4) . ?
Pd2 C91 1.989(3) . ?
Pd2 N72 2.084(3) . ?
Pd2 P1 2.2698(9) . ?
Pd2 Br3 2.4819(5) . ?
P1 C11 1.823(3) . ?
P1 C21 1.828(3) . ?
P1 C31 1.834(4) . ?
P2 C41 1.817(3) . ?
P2 C51 1.823(3) . ?
P2 C61 1.842(3) . ?
C11 C16 1.376(5) . ?
C11 C12 1.397(5) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.362(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.377(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C21 C22 1.375(5) . ?
C21 C26 1.387(5) . ?
C22 C23 1.384(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.384(5) . ?
C31 C36 1.398(5) . ?
C32 C33 1.384(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.364(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.383(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.389(5) . ?
C41 C46 1.394(5) . ?
C42 C43 1.390(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.359(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.385(7) . ?
C44 H44 0.9300 . ?
C45 C46 1.378(5) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 C56 1.379(5) . ?
C51 C52 1.396(5) . ?
C52 C53 1.395(5) . ?
C52 H52 0.9300 . ?
C53 C54 1.360(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.388(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.380(5) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C61 C66 1.377(5) . ?
C61 C62 1.390(5) . ?
C62 C63 1.386(5) . ?
C62 H62 0.9300 . ?
C63 C64 1.368(6) . ?
C63 H63 0.9300 . ?
C64 C65 1.377(6) . ?
C64 H64 0.9300 . ?
C65 C66 1.386(5) . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C71 N72 1.322(4) . ?
C71 C79 1.416(5) . ?
N72 C73 1.374(4) . ?
C73 C74 1.344(5) . ?
C73 H73 0.9300 . ?
C74 C80 1.416(5) . ?
C74 H74 0.9300 . ?
C75 C76 1.348(6) . ?
C75 C80 1.409(5) . ?
C75 H75 0.9300 . ?
C76 C77 1.408(6) . ?
C76 H76 0.9300 . ?
C77 C78 1.358(5) . ?
C77 H77 0.9300 . ?
C78 C79 1.426(5) . ?
C78 H78 0.9300 . ?
C79 C80 1.416(5) . ?
C91 N92 1.323(4) . ?
C91 C99 1.427(5) . ?
N92 C93 1.366(4) . ?
C93 C94 1.359(5) . ?
C93 H93 0.9300 . ?
C94 C100 1.420(5) . ?
C94 H94 0.9300 . ?
C95 C96 1.349(5) . ?
C95 C100 1.420(5) . ?
C95 H95 0.9300 . ?
C96 C97 1.403(6) . ?
C96 H96 0.9300 . ?
C97 C98 1.356(5) . ?
C97 H97 0.9300 . ?
C98 C99 1.411(5) . ?
C98 H98 0.9300 . ?
C99 C100 1.411(5) . ?
Cl1 Cl2 1.540(10) 2_567 ?
Cl1 Cl1 1.874(18) 2_567 ?
Cl1 C1 2.009(10) . ?
Cl2 Cl1 1.540(10) 2_567 ?
Cl2 C1 1.560(16) . ?
C1 Cl1 0.15(3) 2_567 ?
Cl3 O7 0.933(12) . ?
Cl3 C4 0.941(16) . ?
Cl3 C3 1.81(2) . ?
Cl3 C5 1.93(5) . ?
Cl4 C5 1.42(5) . ?
Cl4 O6 1.641(10) 2 ?
Cl4 C3 1.871(19) . ?
C3 O7 1.42(2) . ?
C3 C5 1.94(5) . ?
C4 O7 1.78(2) . ?
C5 O7 1.80(5) . ?
O6 Cl4 1.641(10) 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
C71 Pd1 Pd2 C91 -94.32(14) . . . . ?
N92 Pd1 Pd2 C91 3.77(13) . . . . ?
P2 Pd1 Pd2 C91 -172.72(11) . . . . ?
Br4 Pd1 Pd2 C91 80.67(10) . . . . ?
C71 Pd1 Pd2 N72 4.00(13) . . . . ?
N92 Pd1 Pd2 N72 102.09(12) . . . . ?
P2 Pd1 Pd2 N72 -74.39(9) . . . . ?
Br4 Pd1 Pd2 N72 179.00(9) . . . . ?
C71 Pd1 Pd2 P1 -173.89(10) . . . . ?
N92 Pd1 Pd2 P1 -75.80(9) . . . . ?
P2 Pd1 Pd2 P1 107.72(4) . . . . ?
Br4 Pd1 Pd2 P1 1.11(3) . . . . ?
C71 Pd1 Pd2 Br3 81.41(10) . . . . ?
N92 Pd1 Pd2 Br3 179.50(9) . . . . ?
P2 Pd1 Pd2 Br3 3.02(3) . . . . ?
Br4 Pd1 Pd2 Br3 -103.593(19) . . . . ?
C91 Pd2 P1 C11 113.70(16) . . . . ?
Br3 Pd2 P1 C11 -65.42(13) . . . . ?
Pd1 Pd2 P1 C11 176.82(13) . . . . ?
C91 Pd2 P1 C21 -126.48(15) . . . . ?
Br3 Pd2 P1 C21 54.40(12) . . . . ?
Pd1 Pd2 P1 C21 -63.35(12) . . . . ?
C91 Pd2 P1 C31 -9.15(16) . . . . ?
Br3 Pd2 P1 C31 171.73(13) . . . . ?
Pd1 Pd2 P1 C31 53.98(13) . . . . ?
C71 Pd1 P2 C41 -6.75(16) . . . . ?
Br4 Pd1 P2 C41 175.40(13) . . . . ?
Pd2 Pd1 P2 C41 55.82(13) . . . . ?
C71 Pd1 P2 C51 113.54(16) . . . . ?
Br4 Pd1 P2 C51 -64.31(12) . . . . ?
Pd2 Pd1 P2 C51 176.11(12) . . . . ?
C71 Pd1 P2 C61 -128.47(16) . . . . ?
Br4 Pd1 P2 C61 53.68(13) . . . . ?
Pd2 Pd1 P2 C61 -65.90(13) . . . . ?
C21 P1 C11 C16 -109.9(3) . . . . ?
C31 P1 C11 C16 140.5(3) . . . . ?
Pd2 P1 C11 C16 12.0(4) . . . . ?
C21 P1 C11 C12 68.2(3) . . . . ?
C31 P1 C11 C12 -41.4(3) . . . . ?
Pd2 P1 C11 C12 -169.9(3) . . . . ?
C16 C11 C12 C13 0.4(5) . . . . ?
P1 C11 C12 C13 -177.7(3) . . . . ?
C11 C12 C13 C14 -1.2(6) . . . . ?
C12 C13 C14 C15 1.0(6) . . . . ?
C13 C14 C15 C16 0.1(6) . . . . ?
C12 C11 C16 C15 0.6(6) . . . . ?
P1 C11 C16 C15 178.7(3) . . . . ?
C14 C15 C16 C11 -0.9(6) . . . . ?
C11 P1 C21 C22 -14.9(4) . . . . ?
C31 P1 C21 C22 94.4(3) . . . . ?
Pd2 P1 C21 C22 -141.6(3) . . . . ?
C11 P1 C21 C26 165.5(3) . . . . ?
C31 P1 C21 C26 -85.2(3) . . . . ?
Pd2 P1 C21 C26 38.8(3) . . . . ?
C26 C21 C22 C23 0.8(6) . . . . ?
P1 C21 C22 C23 -178.8(3) . . . . ?
C21 C22 C23 C24 0.3(7) . . . . ?
C22 C23 C24 C25 -0.5(7) . . . . ?
C23 C24 C25 C26 -0.4(7) . . . . ?
C24 C25 C26 C21 1.5(7) . . . . ?
C22 C21 C26 C25 -1.7(6) . . . . ?
P1 C21 C26 C25 177.9(3) . . . . ?
C11 P1 C31 C32 -28.7(3) . . . . ?
C21 P1 C31 C32 -139.0(3) . . . . ?
Pd2 P1 C31 C32 100.9(3) . . . . ?
C11 P1 C31 C36 157.0(3) . . . . ?
C21 P1 C31 C36 46.6(3) . . . . ?
Pd2 P1 C31 C36 -73.5(3) . . . . ?
C36 C31 C32 C33 -1.2(6) . . . . ?
P1 C31 C32 C33 -175.5(3) . . . . ?
C31 C32 C33 C34 0.8(6) . . . . ?
C32 C33 C34 C35 -0.1(7) . . . . ?
C33 C34 C35 C36 -0.1(7) . . . . ?
C34 C35 C36 C31 -0.4(6) . . . . ?
C32 C31 C36 C35 1.0(6) . . . . ?
P1 C31 C36 C35 175.6(3) . . . . ?
C51 P2 C41 C42 -7.1(3) . . . . ?
C61 P2 C41 C42 -114.4(3) . . . . ?
Pd1 P2 C41 C42 117.3(3) . . . . ?
C51 P2 C41 C46 178.8(3) . . . . ?
C61 P2 C41 C46 71.5(3) . . . . ?
Pd1 P2 C41 C46 -56.8(3) . . . . ?
C46 C41 C42 C43 -1.4(6) . . . . ?
P2 C41 C42 C43 -175.4(3) . . . . ?
C41 C42 C43 C44 0.7(7) . . . . ?
C42 C43 C44 C45 -0.4(7) . . . . ?
C43 C44 C45 C46 0.8(7) . . . . ?
C44 C45 C46 C41 -1.5(6) . . . . ?
C42 C41 C46 C45 1.8(5) . . . . ?
P2 C41 C46 C45 176.2(3) . . . . ?
C41 P2 C51 C56 119.0(3) . . . . ?
C61 P2 C51 C56 -131.8(3) . . . . ?
Pd1 P2 C51 C56 -5.5(3) . . . . ?
C41 P2 C51 C52 -60.9(3) . . . . ?
C61 P2 C51 C52 48.3(3) . . . . ?
Pd1 P2 C51 C52 174.7(3) . . . . ?
C56 C51 C52 C53 -2.1(6) . . . . ?
P2 C51 C52 C53 177.7(3) . . . . ?
C51 C52 C53 C54 0.5(6) . . . . ?
C52 C53 C54 C55 1.1(7) . . . . ?
C53 C54 C55 C56 -1.0(7) . . . . ?
C52 C51 C56 C55 2.2(6) . . . . ?
P2 C51 C56 C55 -177.6(3) . . . . ?
C54 C55 C56 C51 -0.7(7) . . . . ?
C41 P2 C61 C66 -17.3(3) . . . . ?
C51 P2 C61 C66 -127.4(3) . . . . ?
Pd1 P2 C61 C66 108.8(3) . . . . ?
C41 P2 C61 C62 160.7(3) . . . . ?
C51 P2 C61 C62 50.7(3) . . . . ?
Pd1 P2 C61 C62 -73.2(3) . . . . ?
C66 C61 C62 C63 -1.6(5) . . . . ?
P2 C61 C62 C63 -179.7(3) . . . . ?
C61 C62 C63 C64 0.7(6) . . . . ?
C62 C63 C64 C65 1.2(6) . . . . ?
C63 C64 C65 C66 -2.1(6) . . . . ?
C62 C61 C66 C65 0.7(5) . . . . ?
P2 C61 C66 C65 178.7(3) . . . . ?
C64 C65 C66 C61 1.2(6) . . . . ?
N92 Pd1 C71 N72 -66.4(2) . . . . ?
P2 Pd1 C71 N72 114.2(2) . . . . ?
Pd2 Pd1 C71 N72 -6.1(2) . . . . ?
N92 Pd1 C71 C79 110.8(3) . . . . ?
P2 Pd1 C71 C79 -68.6(3) . . . . ?
Pd2 Pd1 C71 C79 171.1(3) . . . . ?
C79 C71 N72 C73 8.8(5) . . . . ?
Pd1 C71 N72 C73 -173.9(2) . . . . ?
C79 C71 N72 Pd2 -167.8(2) . . . . ?
Pd1 C71 N72 Pd2 9.6(3) . . . . ?
C91 Pd2 N72 C71 58.0(3) . . . . ?
Br3 Pd2 N72 C71 -123.1(2) . . . . ?
Pd1 Pd2 N72 C71 -6.2(2) . . . . ?
C91 Pd2 N72 C73 -118.5(3) . . . . ?
Br3 Pd2 N72 C73 60.4(3) . . . . ?
Pd1 Pd2 N72 C73 177.3(3) . . . . ?
C71 N72 C73 C74 -3.2(5) . . . . ?
Pd2 N72 C73 C74 173.2(3) . . . . ?
N72 C73 C74 C80 -3.1(6) . . . . ?
C80 C75 C76 C77 1.4(6) . . . . ?
C75 C76 C77 C78 1.4(6) . . . . ?
C76 C77 C78 C79 -2.4(6) . . . . ?
N72 C71 C79 C80 -8.1(5) . . . . ?
Pd1 C71 C79 C80 174.8(3) . . . . ?
N72 C71 C79 C78 170.2(3) . . . . ?
Pd1 C71 C79 C78 -6.8(5) . . . . ?
C77 C78 C79 C71 -177.7(3) . . . . ?
C77 C78 C79 C80 0.7(5) . . . . ?
C76 C75 C80 C74 175.4(4) . . . . ?
C76 C75 C80 C79 -3.2(6) . . . . ?
C73 C74 C80 C75 -175.0(4) . . . . ?
C73 C74 C80 C79 3.6(5) . . . . ?
C71 C79 C80 C75 -179.5(3) . . . . ?
C78 C79 C80 C75 2.1(5) . . . . ?
C71 C79 C80 C74 1.8(5) . . . . ?
C78 C79 C80 C74 -176.6(3) . . . . ?
N72 Pd2 C91 N92 -66.3(2) . . . . ?
P1 Pd2 C91 N92 109.5(2) . . . . ?
Pd1 Pd2 C91 N92 -5.7(2) . . . . ?
N72 Pd2 C91 C99 112.7(3) . . . . ?
P1 Pd2 C91 C99 -71.5(3) . . . . ?
Pd1 Pd2 C91 C99 173.3(3) . . . . ?
C99 C91 N92 C93 5.0(5) . . . . ?
Pd2 C91 N92 C93 -175.9(2) . . . . ?
C99 C91 N92 Pd1 -170.1(2) . . . . ?
Pd2 C91 N92 Pd1 9.0(3) . . . . ?
C71 Pd1 N92 C91 58.4(3) . . . . ?
Br4 Pd1 N92 C91 -123.7(2) . . . . ?
Pd2 Pd1 N92 C91 -5.8(2) . . . . ?
C71 Pd1 N92 C93 -116.7(3) . . . . ?
Br4 Pd1 N92 C93 61.2(2) . . . . ?
Pd2 Pd1 N92 C93 179.1(3) . . . . ?
C91 N92 C93 C94 -0.7(5) . . . . ?
Pd1 N92 C93 C94 174.2(3) . . . . ?
N92 C93 C94 C100 -2.7(5) . . . . ?
C100 C95 C96 C97 -0.5(7) . . . . ?
C95 C96 C97 C98 3.0(7) . . . . ?
C96 C97 C98 C99 -2.9(6) . . . . ?
C97 C98 C99 C100 0.5(6) . . . . ?
C97 C98 C99 C91 -179.3(4) . . . . ?
N92 C91 C99 C98 174.0(3) . . . . ?
Pd2 C91 C99 C98 -5.0(5) . . . . ?
N92 C91 C99 C100 -5.8(5) . . . . ?
Pd2 C91 C99 C100 175.3(3) . . . . ?
C98 C99 C100 C95 1.9(5) . . . . ?
C91 C99 C100 C95 -178.3(3) . . . . ?
C98 C99 C100 C94 -177.4(3) . . . . ?
C91 C99 C100 C94 2.4(5) . . . . ?
C96 C95 C100 C99 -1.9(6) . . . . ?
C96 C95 C100 C94 177.4(4) . . . . ?
C93 C94 C100 C99 1.7(5) . . . . ?
C93 C94 C100 C95 -177.6(4) . . . . ?
Cl1 Cl2 C1 Cl1 15(10) 2_567 . . . ?
Cl2 Cl1 C1 Cl1 -145(21) 2_567 . . 2_567 ?
Cl2 Cl1 C1 Cl2 -178.4(10) 2_567 . . . ?
Cl1 Cl1 C1 Cl2 -34(20) 2_567 . . . ?
C4 Cl3 C3 O7 -135(2) . . . . ?
C5 Cl3 C3 O7 83(2) . . . . ?
O7 Cl3 C3 Cl4 -80.9(14) . . . . ?
C4 Cl3 C3 Cl4 144.5(16) . . . . ?
C5 Cl3 C3 Cl4 2.1(17) . . . . ?
O7 Cl3 C3 C5 -83(2) . . . . ?
C4 Cl3 C3 C5 142(2) . . . . ?
C5 Cl4 C3 O7 -33(2) . . . . ?
O6 Cl4 C3 O7 -48(4) 2 . . . ?
C5 Cl4 C3 Cl3 -3(2) . . . . ?
O6 Cl4 C3 Cl3 -17(4) 2 . . . ?
O6 Cl4 C3 C5 -14(4) 2 . . . ?
C3 Cl3 C4 O7 69(2) . . . . ?
C5 Cl3 C4 O7 160(5) . . . . ?
O6 Cl4 C5 O7 -157.1(19) 2 . . . ?
C3 Cl4 C5 O7 25.9(16) . . . . ?
O6 Cl4 C5 Cl3 180(3) 2 . . . ?
C3 Cl4 C5 Cl3 3(2) . . . . ?
O6 Cl4 C5 C3 177.0(9) 2 . . . ?
O7 Cl3 C5 Cl4 53(3) . . . . ?
C4 Cl3 C5 Cl4 -114(4) . . . . ?
C3 Cl3 C5 Cl4 -3(3) . . . . ?
C4 Cl3 C5 O7 -168(3) . . . . ?
C3 Cl3 C5 O7 -56.3(13) . . . . ?
O7 Cl3 C5 C3 56.3(13) . . . . ?
C4 Cl3 C5 C3 -111(3) . . . . ?
O7 C3 C5 Cl4 142(2) . . . . ?
Cl3 C3 C5 Cl4 177(2) . . . . ?
Cl3 C3 C5 O7 34.7(8) . . . . ?
Cl4 C3 C5 O7 -142(2) . . . . ?
O7 C3 C5 Cl3 -34.7(8) . . . . ?
Cl4 C3 C5 Cl3 -177(2) . . . . ?
C4 Cl3 O7 C3 97(3) . . . . ?
C5 Cl3 O7 C3 -71.6(19) . . . . ?
C3 Cl3 O7 C4 -97(3) . . . . ?
C5 Cl3 O7 C4 -169(3) . . . . ?
C4 Cl3 O7 C5 169(3) . . . . ?
C3 Cl3 O7 C5 71.6(19) . . . . ?
Cl4 C3 O7 Cl3 105.7(12) . . . . ?
C5 C3 O7 Cl3 80.5(19) . . . . ?
Cl3 C3 O7 C4 18.4(9) . . . . ?
Cl4 C3 O7 C4 124.1(10) . . . . ?
C5 C3 O7 C4 98.8(19) . . . . ?
Cl3 C3 O7 C5 -80.5(19) . . . . ?
Cl4 C3 O7 C5 25.3(18) . . . . ?
Cl3 C4 O7 C3 -86(3) . . . . ?
Cl3 C4 O7 C5 -11(3) . . . . ?
Cl4 C5 O7 Cl3 -136(3) . . . . ?
C3 C5 O7 Cl3 -100.9(14) . . . . ?
Cl4 C5 O7 C3 -35(2) . . . . ?
Cl3 C5 O7 C3 100.9(14) . . . . ?
Cl4 C5 O7 C4 -132(2) . . . . ?
Cl3 C5 O7 C4 3.6(9) . . . . ?
C3 C5 O7 C4 -97.3(14) . . . . ?
