#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/20/2222009.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2222009
loop_
_publ_author_name
'Chang, Chin-Pei'
'Hong, Fung-E'
_publ_section_title
;Bis[1,3(η³)-allyl][μ-2(η⁴)-1,3-bis(diphenylphosphino)-2,4-diphenylcyclobuta-1,3-diene-1:3κ²P:P']dichlorido-1κCl,3κCl-[2(η⁵)-isopropylcyclopentadienyl]-2-cobalt(I)-1,3-dipalladium(II)
 dichloromethane solvate
;
_journal_coeditor_code           GK2195
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m669
_journal_paper_doi               10.1107/S1600536809018133
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Co Pd2 (C3 H5)2 (C8 H11) Cl2 (C40 H30 P2)], C H2 Cl2'
_chemical_formula_moiety         'C54 H51 Cl2 Co P2 Pd2, C H2 Cl2'
_chemical_formula_sum            'C55 H53 Cl4 Co P2 Pd2'
_chemical_formula_weight         1189.44
_chemical_name_systematic
;
Bis[1,3(η³)-allyl][μ-2(η⁴)-1,3-bis(diphenylphosphino)-2,4-
diphenylcyclobuta-1,3-diene-κ²P:P']dichlorido-
1κCl,3κCl-[2(η⁵)-isopropylcyclopentadienyl]-2-
cobalt(I)-1,3-dipalladium(II) dichloromethane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                94.617(7)
_cell_angle_beta                 102.136(7)
_cell_angle_gamma                115.166(7)
_cell_formula_units_Z            2
_cell_length_a                   10.889(4)
_cell_length_b                   12.499(4)
_cell_length_c                   21.746(8)
_cell_measurement_reflns_used    4357
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.429
_cell_measurement_theta_min      2.215
_cell_volume                     2570.1(16)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14882
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_T_max  0.8269
_exptl_absorpt_correction_T_min  0.7342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1198
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.586
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         10003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.06P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                6379
_reflns_number_total             10003
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gk2195.cif
_cod_data_source_block           I
_cod_database_code               2222009
_cod_database_fobs_code          2222009
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1 0.72416(5) 0.71604(4) 0.45564(2) 0.04002(13) Uani d . 1 . .
Co Co1 0.45423(7) 0.73312(6) 0.26318(3) 0.03195(17) Uani d . 1 . .
P P1 0.76022(14) 0.84931(11) 0.38561(6) 0.0323(3) Uani d . 1 . .
C C1 0.3718(7) 0.8474(6) 0.2772(3) 0.0563(17) Uani d . 1 . .
H H1 0.4224 0.9308 0.2840 0.068 Uiso calc R 1 . .
Pd Pd2 0.53088(5) 0.78107(4) 0.06221(2) 0.04233(13) Uani d . 1 . .
P P2 0.51015(14) 0.63486(11) 0.12431(6) 0.0331(3) Uani d . 1 . .
C C2 0.2990(6) 0.7701(6) 0.2175(3) 0.0592(18) Uani d . 1 . .
H H2 0.2927 0.7934 0.1779 0.071 Uiso calc R 1 . .
C C3 0.2363(6) 0.6497(6) 0.2280(3) 0.0530(15) Uani d . 1 . .
H H3 0.1843 0.5807 0.1963 0.064 Uiso calc R 1 . .
C C4 0.2667(5) 0.6531(5) 0.2947(3) 0.0430(13) Uani d . 1 . .
C C5 0.3551(6) 0.7764(5) 0.3256(3) 0.0476(14) Uani d . 1 . .
H H5 0.3946 0.8050 0.3694 0.057 Uiso calc R 1 . .
C C6 0.6348(5) 0.8196(4) 0.2430(2) 0.0310(11) Uani d . 1 . .
C C7 0.6545(5) 0.7806(4) 0.3037(2) 0.0301(11) Uani d . 1 . .
C C8 0.5800(5) 0.6533(4) 0.2708(2) 0.0315(11) Uani d . 1 . .
C C9 0.5603(5) 0.6945(4) 0.2091(2) 0.0313(11) Uani d . 1 . .
C C10 0.6979(6) 0.9356(4) 0.2197(2) 0.0351(12) Uani d . 1 . .
C C11 0.8424(6) 0.9924(5) 0.2267(3) 0.0501(15) Uani d . 1 . .
H H11 0.8976 0.9571 0.2448 0.060 Uiso calc R 1 . .
C C12 0.9045(7) 1.1006(6) 0.2071(3) 0.0649(19) Uani d . 1 . .
H H12 1.0014 1.1380 0.2124 0.078 Uiso calc R 1 . .
C C13 0.8247(8) 1.1533(5) 0.1798(3) 0.071(2) Uani d . 1 . .
H H13 0.8669 1.2257 0.1662 0.085 Uiso calc R 1 . .
C C14 0.6823(7) 1.0987(5) 0.1727(3) 0.0618(18) Uani d . 1 . .
H H14 0.6279 1.1350 0.1551 0.074 Uiso calc R 1 . .
C C15 0.6191(6) 0.9894(5) 0.1917(3) 0.0481(14) Uani d . 1 . .
H H15 0.5220 0.9518 0.1855 0.058 Uiso calc R 1 . .
C C16 0.5674(5) 0.5406(4) 0.2916(2) 0.0329(11) Uani d . 1 . .
C C17 0.5024(6) 0.5014(5) 0.3394(3) 0.0457(14) Uani d . 1 . .
H H17 0.4671 0.5471 0.3587 0.055 Uiso calc R 1 . .
C C18 0.4891(7) 0.3958(6) 0.3589(3) 0.0638(18) Uani d . 1 . .
H H18 0.4443 0.3701 0.3907 0.077 Uiso calc R 1 . .
C C19 0.5425(8) 0.3279(6) 0.3310(4) 0.070(2) Uani d . 1 . .
H H19 0.5308 0.2553 0.3431 0.084 Uiso calc R 1 . .
C C20 0.6126(8) 0.3672(6) 0.2853(3) 0.072(2) Uani d . 1 . .
H H20 0.6516 0.3230 0.2677 0.086 Uiso calc R 1 . .
C C21 0.9370(5) 0.9072(4) 0.3733(2) 0.0331(11) Uani d . 1 . .
C C22 0.9643(6) 0.8345(5) 0.3321(3) 0.0444(13) Uani d . 1 . .
H H22 0.8929 0.7583 0.3117 0.053 Uiso calc R 1 . .
C C23 1.0946(6) 0.8727(5) 0.3208(3) 0.0526(15) Uani d . 1 . .
H H23 1.1117 0.8222 0.2938 0.063 Uiso calc R 1 . .
C C24 1.1996(6) 0.9865(6) 0.3500(3) 0.0676(19) Uani d . 1 . .
H H24 1.2869 1.0141 0.3413 0.081 Uiso calc R 1 . .
C C25 1.1763(6) 1.0592(6) 0.3916(3) 0.0650(19) Uani d . 1 . .
H H25 1.2480 1.1352 0.4120 0.078 Uiso calc R 1 . .
C C26 1.0448(6) 1.0188(5) 0.4032(3) 0.0496(15) Uani d . 1 . .
H H26 1.0294 1.0681 0.4318 0.060 Uiso calc R 1 . .
C C27 0.7412(5) 0.9859(4) 0.4061(2) 0.0371(12) Uani d . 1 . .
C C28 0.6891(6) 0.9970(5) 0.4581(3) 0.0567(17) Uani d . 1 . .
H H28 0.6639 0.9354 0.4813 0.068 Uiso calc R 1 . .
C C29 0.6744(7) 1.0980(6) 0.4754(4) 0.070(2) Uani d . 1 . .
H H29 0.6399 1.1048 0.5104 0.084 Uiso calc R 1 . .
C C30 0.7105(7) 1.1895(6) 0.4411(4) 0.069(2) Uani d . 1 . .
H H30 0.6979 1.2569 0.4521 0.083 Uiso calc R 1 . .
C C31 0.7647(8) 1.1807(6) 0.3910(3) 0.0651(18) Uani d . 1 . .
H H31 0.7924 1.2436 0.3687 0.078 Uiso calc R 1 . .
C C32 0.7787(7) 1.0783(5) 0.3731(3) 0.0548(16) Uani d . 1 . .
H H32 0.8141 1.0724 0.3383 0.066 Uiso calc R 1 . .
C C33 0.3390(5) 0.5024(4) 0.1043(2) 0.0382(12) Uani d . 1 . .
C C34 0.2326(6) 0.4928(5) 0.0537(3) 0.0612(17) Uani d . 1 . .
H H34 0.2496 0.5536 0.0299 0.073 Uiso calc R 1 . .
C C35 0.0994(7) 0.3932(6) 0.0373(4) 0.078(2) Uani d . 1 . .
H H35 0.0281 0.3888 0.0035 0.093 Uiso calc R 1 . .
C C36 0.0750(7) 0.3034(6) 0.0711(3) 0.0667(19) Uani d . 1 . .
H H36 -0.0130 0.2365 0.0601 0.080 Uiso calc R 1 . .
C C37 0.1786(7) 0.3106(6) 0.1209(3) 0.0675(19) Uani d . 1 . .
H H37 0.1606 0.2489 0.1442 0.081 Uiso calc R 1 . .
C C38 0.3102(6) 0.4083(5) 0.1375(3) 0.0559(16) Uani d . 1 . .
H H38 0.3806 0.4110 0.1713 0.067 Uiso calc R 1 . .
C C39 0.6377(5) 0.5762(5) 0.1229(2) 0.0382(12) Uani d . 1 . .
C C40 0.7772(6) 0.6478(5) 0.1557(3) 0.0477(14) Uani d . 1 . .
H H40 0.8041 0.7249 0.1775 0.057 Uiso calc R 1 . .
C C41 0.8782(6) 0.6077(6) 0.1572(3) 0.0610(17) Uani d . 1 . .
H H41 0.9717 0.6577 0.1795 0.073 Uiso calc R 1 . .
C C42 0.8399(8) 0.4940(7) 0.1257(3) 0.070(2) Uani d . 1 . .
H H42 0.9069 0.4660 0.1276 0.084 Uiso calc R 1 . .
C C43 0.7029(8) 0.4219(6) 0.0914(3) 0.070(2) Uani d . 1 . .
H H43 0.6773 0.3456 0.0692 0.084 Uiso calc R 1 . .
C C44 0.6018(7) 0.4626(5) 0.0898(3) 0.0535(15) Uani d . 1 . .
H H44 0.5090 0.4132 0.0664 0.064 Uiso calc R 1 . .
C C52 0.2038(6) 0.5526(5) 0.3285(3) 0.0533(15) Uani d . 1 . .
H H52 0.2789 0.5580 0.3645 0.064 Uiso calc R 1 . .
C C53 0.6248(7) 0.4743(5) 0.2656(3) 0.0511(15) Uani d . 1 . .
H H53 0.6721 0.5012 0.2347 0.061 Uiso calc R 1 . .
C C54 0.0937(8) 0.5682(8) 0.3559(4) 0.101(3) Uani d . 1 . .
H H54A 0.1362 0.6455 0.3837 0.151 Uiso calc R 1 . .
H H54B 0.0567 0.5060 0.3797 0.151 Uiso calc R 1 . .
H H54C 0.0186 0.5630 0.3215 0.151 Uiso calc R 1 . .
C C55 0.1415(8) 0.4290(6) 0.2856(4) 0.089(2) Uani d . 1 . .
H H55A 0.0682 0.4218 0.2496 0.133 Uiso calc R 1 . .
H H55B 0.1031 0.3674 0.3095 0.133 Uiso calc R 1 . .
H H55C 0.2141 0.4200 0.2705 0.133 Uiso calc R 1 . .
Cl Cl1 0.51400(16) 0.70395(13) 0.47871(7) 0.0526(4) Uani d . 1 . .
Cl Cl2 0.31495(17) 0.79401(14) 0.05176(8) 0.0607(4) Uani d . 1 . .
C C48 0.7290(7) 0.8105(6) 0.0497(3) 0.073(2) Uani d . 1 . .
H H48A 0.6757 0.7633 0.0768 0.087 Uiso calc R 1 . .
H H48B 0.8215 0.8157 0.0525 0.087 Uiso calc R 1 . .
C C47 0.7535(9) 0.5996(7) 0.5217(4) 0.090(3) Uani d . 1 . .
H H47A 0.6787 0.6237 0.5140 0.107 Uiso calc R 1 . .
H H47B 0.7554 0.5520 0.5546 0.107 Uiso calc R 1 . .
C C49 0.6587(12) 0.8395(9) -0.0045(5) 0.042(3) Uani d P 0.55 . .
H H49A 0.7139 0.8581 -0.0358 0.050 Uiso calc PR 0.55 . .
C C49' 0.697(3) 0.886(2) 0.0259(12) 0.105(9) Uiso d P 0.45 . .
H H49B 0.7839 0.9417 0.0169 0.126 Uiso calc PR 0.45 . .
C C46 0.8156(14) 0.5940(10) 0.4751(6) 0.052(3) Uani d P 0.55 . .
H H46 0.8562 0.5379 0.4815 0.063 Uiso calc PR 0.55 . .
C C46' 0.862(2) 0.6582(17) 0.5070(10) 0.078(5) Uiso d P 0.45 . .
H H46' 0.9363 0.6459 0.5348 0.093 Uiso calc PR 0.45 . .
C C45 0.9043(8) 0.6902(7) 0.4564(4) 0.082(2) Uani d . 1 . .
H H45A 0.9942 0.6959 0.4530 0.099 Uiso calc R 1 . .
H H45B 0.8674 0.7363 0.4315 0.099 Uiso calc R 1 . .
C C50 0.6146(9) 0.9242(7) 0.0062(4) 0.092(3) Uani d . 1 . .
H H50A 0.6436 0.9933 -0.0145 0.110 Uiso calc R 1 . .
H H50B 0.5329 0.9045 0.0226 0.110 Uiso calc R 1 . .
Cl Cl4' 1.3448(8) 1.1123(8) 0.1784(6) 0.137(3) Uani d P 0.50 A 1
Cl Cl3' 1.0857(6) 0.9245(8) 0.1500(5) 0.175(3) Uani d P 0.50 A 1
Cl Cl3 1.0708(6) 0.9902(5) 0.0675(4) 0.160(3) Uani d P 0.50 A 2
Cl Cl4 1.276(3) 1.067(2) 0.1853(10) 0.376(15) Uani d P 0.50 A 2
C C56 1.2044(18) 0.9887(15) 0.1210(8) 0.181(7) Uani d . 1 . .
H H56A 1.1709 1.0175 0.0841 0.217 Uiso calc R 1 A 1
H H56B 1.2380 0.9332 0.1066 0.217 Uiso calc R 1 A 1
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C46' Pd1 C45 . . 36.2(5) ?
C46' Pd1 C46 . . 24.1(5) ?
C45 Pd1 C46 . . 36.5(4) ?
C46' Pd1 C47 . . 33.0(5) ?
C45 Pd1 C47 . . 66.9(3) ?
C46 Pd1 C47 . . 35.9(4) ?
C46' Pd1 P1 . . 130.0(5) ?
C45 Pd1 P1 . . 96.36(19) ?
C46 Pd1 P1 . . 129.6(4) ?
C47 Pd1 P1 . . 163.0(2) ?
C46' Pd1 Cl1 . . 126.2(6) ?
C45 Pd1 Cl1 . . 161.9(2) ?
C46 Pd1 Cl1 . . 126.6(4) ?
C47 Pd1 Cl1 . . 94.9(2) ?
P1 Pd1 Cl1 . . 101.77(5) ?
C6 Co1 C7 . . 43.20(19) ?
C6 Co1 C9 . . 43.51(19) ?
C7 Co1 C9 . . 63.05(19) ?
C6 Co1 C8 . . 63.45(19) ?
C7 Co1 C8 . . 43.60(19) ?
C9 Co1 C8 . . 43.78(19) ?
C6 Co1 C1 . . 109.4(2) ?
C7 Co1 C1 . . 120.6(2) ?
C9 Co1 C1 . . 141.4(2) ?
C8 Co1 C1 . . 163.6(3) ?
C6 Co1 C2 . . 114.4(2) ?
C7 Co1 C2 . . 151.5(2) ?
C9 Co1 C2 . . 116.0(2) ?
C8 Co1 C2 . . 155.2(3) ?
C1 Co1 C2 . . 40.5(3) ?
C6 Co1 C5 . . 134.4(2) ?
C7 Co1 C5 . . 112.9(2) ?
C9 Co1 C5 . . 175.9(2) ?
C8 Co1 C5 . . 132.9(2) ?
C1 Co1 C5 . . 40.6(2) ?
C2 Co1 C5 . . 67.9(2) ?
C6 Co1 C3 . . 145.7(2) ?
C7 Co1 C3 . . 167.8(2) ?
C9 Co1 C3 . . 116.7(2) ?
C8 Co1 C3 . . 126.7(2) ?
C1 Co1 C3 . . 68.0(3) ?
C2 Co1 C3 . . 40.7(2) ?
C5 Co1 C3 . . 67.1(2) ?
C6 Co1 C4 . . 173.7(2) ?
C7 Co1 C4 . . 133.2(2) ?
C9 Co1 C4 . . 142.2(2) ?
C8 Co1 C4 . . 118.2(2) ?
C1 Co1 C4 . . 67.2(2) ?
C2 Co1 C4 . . 66.9(2) ?
C5 Co1 C4 . . 39.7(2) ?
C3 Co1 C4 . . 39.0(2) ?
C7 P1 C21 . . 99.7(2) ?
C7 P1 C27 . . 106.7(2) ?
C21 P1 C27 . . 103.7(2) ?
C7 P1 Pd1 . . 113.91(16) ?
C21 P1 Pd1 . . 112.87(16) ?
C27 P1 Pd1 . . 117.94(17) ?
C2 C1 C5 . . 108.2(6) ?
C2 C1 Co1 . . 69.9(3) ?
C5 C1 Co1 . . 71.7(3) ?
C2 C1 H1 . . 125.9 ?
C5 C1 H1 . . 125.9 ?
Co1 C1 H1 . . 124.2 ?
C48 Pd2 C49' . . 34.6(7) ?
C48 Pd2 C49 . . 38.8(4) ?
C49' Pd2 C49 . . 20.1(6) ?
C48 Pd2 C50 . . 66.8(3) ?
C49' Pd2 C50 . . 32.3(7) ?
C49 Pd2 C50 . . 36.0(3) ?
C48 Pd2 P2 . . 96.09(19) ?
C49' Pd2 P2 . . 130.5(8) ?
C49 Pd2 P2 . . 129.5(3) ?
C50 Pd2 P2 . . 162.7(2) ?
C48 Pd2 Cl2 . . 160.51(19) ?
C49' Pd2 Cl2 . . 126.2(8) ?
C49 Pd2 Cl2 . . 122.7(3) ?
C50 Pd2 Cl2 . . 93.9(2) ?
P2 Pd2 Cl2 . . 103.31(5) ?
C9 P2 C33 . . 108.3(2) ?
C9 P2 C39 . . 99.4(2) ?
C33 P2 C39 . . 105.3(2) ?
C9 P2 Pd2 . . 112.77(16) ?
C33 P2 Pd2 . . 116.33(18) ?
C39 P2 Pd2 . . 113.17(17) ?
C1 C2 C3 . . 108.2(6) ?
C1 C2 Co1 . . 69.6(3) ?
C3 C2 Co1 . . 71.7(3) ?
C1 C2 H2 . . 125.9 ?
C3 C2 H2 . . 125.9 ?
Co1 C2 H2 . . 124.5 ?
C4 C3 C2 . . 108.3(6) ?
C4 C3 Co1 . . 73.2(3) ?
C2 C3 Co1 . . 67.7(3) ?
C4 C3 H3 . . 125.8 ?
C2 C3 H3 . . 125.8 ?
Co1 C3 H3 . . 124.9 ?
C3 C4 C5 . . 107.2(5) ?
C3 C4 C52 . . 127.5(5) ?
C5 C4 C52 . . 124.7(5) ?
C3 C4 Co1 . . 67.8(3) ?
C5 C4 Co1 . . 67.4(3) ?
C52 C4 Co1 . . 136.6(4) ?
C1 C5 C4 . . 107.8(5) ?
C1 C5 Co1 . . 67.7(3) ?
C4 C5 Co1 . . 72.9(3) ?
C1 C5 H5 . . 126.1 ?
C4 C5 H5 . . 126.1 ?
Co1 C5 H5 . . 124.9 ?
C7 C6 C9 . . 90.4(4) ?
C7 C6 C10 . . 135.9(4) ?
C9 C6 C10 . . 131.5(4) ?
C7 C6 Co1 . . 68.7(3) ?
C9 C6 Co1 . . 68.7(3) ?
C10 C6 Co1 . . 132.3(3) ?
C6 C7 C8 . . 90.9(4) ?
C6 C7 P1 . . 136.9(4) ?
C8 C7 P1 . . 130.8(4) ?
C6 C7 Co1 . . 68.1(3) ?
C8 C7 Co1 . . 69.1(3) ?
P1 C7 Co1 . . 130.6(2) ?
C16 C8 C7 . . 133.0(4) ?
C16 C8 C9 . . 136.7(4) ?
C7 C8 C9 . . 88.6(4) ?
C16 C8 Co1 . . 132.3(3) ?
C7 C8 Co1 . . 67.3(3) ?
C9 C8 Co1 . . 67.3(3) ?
C6 C9 C8 . . 90.2(4) ?
C6 C9 P2 . . 129.4(4) ?
C8 C9 P2 . . 138.9(4) ?
C6 C9 Co1 . . 67.8(3) ?
C8 C9 Co1 . . 68.9(3) ?
P2 C9 Co1 . . 130.6(3) ?
C15 C10 C11 . . 118.1(5) ?
C15 C10 C6 . . 122.9(5) ?
C11 C10 C6 . . 119.0(5) ?
C12 C11 C10 . . 120.6(6) ?
C12 C11 H11 . . 119.7 ?
C10 C11 H11 . . 119.7 ?
C13 C12 C11 . . 120.5(6) ?
C13 C12 H12 . . 119.7 ?
C11 C12 H12 . . 119.7 ?
C12 C13 C14 . . 119.6(6) ?
C12 C13 H13 . . 120.2 ?
C14 C13 H13 . . 120.2 ?
C13 C14 C15 . . 120.1(6) ?
C13 C14 H14 . . 120.0 ?
C15 C14 H14 . . 120.0 ?
C10 C15 C14 . . 121.1(6) ?
C10 C15 H15 . . 119.5 ?
C14 C15 H15 . . 119.5 ?
C53 C16 C17 . . 118.6(5) ?
C53 C16 C8 . . 120.8(5) ?
C17 C16 C8 . . 120.6(5) ?
C18 C17 C16 . . 121.1(6) ?
C18 C17 H17 . . 119.5 ?
C16 C17 H17 . . 119.5 ?
C17 C18 C19 . . 119.8(6) ?
C17 C18 H18 . . 120.1 ?
C19 C18 H18 . . 120.1 ?
C20 C19 C18 . . 120.4(6) ?
C20 C19 H19 . . 119.8 ?
C18 C19 H19 . . 119.8 ?
C19 C20 C53 . . 119.3(6) ?
C19 C20 H20 . . 120.3 ?
C53 C20 H20 . . 120.3 ?
C26 C21 C22 . . 118.1(5) ?
C26 C21 P1 . . 123.4(4) ?
C22 C21 P1 . . 118.6(4) ?
C23 C22 C21 . . 121.4(5) ?
C23 C22 H22 . . 119.3 ?
C21 C22 H22 . . 119.3 ?
C22 C23 C24 . . 119.3(5) ?
C22 C23 H23 . . 120.3 ?
C24 C23 H23 . . 120.3 ?
C25 C24 C23 . . 120.4(6) ?
C25 C24 H24 . . 119.8 ?
C23 C24 H24 . . 119.8 ?
C24 C25 C26 . . 119.6(6) ?
C24 C25 H25 . . 120.2 ?
C26 C25 H25 . . 120.2 ?
C21 C26 C25 . . 121.2(5) ?
C21 C26 H26 . . 119.4 ?
C25 C26 H26 . . 119.4 ?
C32 C27 C28 . . 118.5(5) ?
C32 C27 P1 . . 122.7(4) ?
C28 C27 P1 . . 118.7(4) ?
C29 C28 C27 . . 120.6(6) ?
C29 C28 H28 . . 119.7 ?
C27 C28 H28 . . 119.7 ?
C28 C29 C30 . . 120.2(6) ?
C28 C29 H29 . . 119.9 ?
C30 C29 H29 . . 119.9 ?
C31 C30 C29 . . 119.6(6) ?
C31 C30 H30 . . 120.2 ?
C29 C30 H30 . . 120.2 ?
C30 C31 C32 . . 120.2(6) ?
C30 C31 H31 . . 119.9 ?
C32 C31 H31 . . 119.9 ?
C27 C32 C31 . . 120.8(6) ?
C27 C32 H32 . . 119.6 ?
C31 C32 H32 . . 119.6 ?
C34 C33 C38 . . 117.5(5) ?
C34 C33 P2 . . 119.6(4) ?
C38 C33 P2 . . 123.0(5) ?
C33 C34 C35 . . 121.2(6) ?
C33 C34 H34 . . 119.4 ?
C35 C34 H34 . . 119.4 ?
C36 C35 C34 . . 119.6(7) ?
C36 C35 H35 . . 120.2 ?
C34 C35 H35 . . 120.2 ?
C37 C36 C35 . . 120.2(6) ?
C37 C36 H36 . . 119.9 ?
C35 C36 H36 . . 119.9 ?
C36 C37 C38 . . 120.8(6) ?
C36 C37 H37 . . 119.6 ?
C38 C37 H37 . . 119.6 ?
C37 C38 C33 . . 120.7(6) ?
C37 C38 H38 . . 119.6 ?
C33 C38 H38 . . 119.6 ?
C40 C39 C44 . . 117.7(5) ?
C40 C39 P2 . . 119.0(4) ?
C44 C39 P2 . . 123.4(4) ?
C39 C40 C41 . . 121.6(6) ?
C39 C40 H40 . . 119.2 ?
C41 C40 H40 . . 119.2 ?
C42 C41 C40 . . 119.8(6) ?
C42 C41 H41 . . 120.1 ?
C40 C41 H41 . . 120.1 ?
C43 C42 C41 . . 120.0(6) ?
C43 C42 H42 . . 120.0 ?
C41 C42 H42 . . 120.0 ?
C42 C43 C44 . . 120.1(6) ?
C42 C43 H43 . . 120.0 ?
C44 C43 H43 . . 120.0 ?
C39 C44 C43 . . 120.9(6) ?
C39 C44 H44 . . 119.6 ?
C43 C44 H44 . . 119.6 ?
C4 C52 C54 . . 109.3(5) ?
C4 C52 C55 . . 112.6(5) ?
C54 C52 C55 . . 111.2(6) ?
C4 C52 H52 . . 107.9 ?
C54 C52 H52 . . 107.9 ?
C55 C52 H52 . . 107.9 ?
C16 C53 C20 . . 120.8(6) ?
C16 C53 H53 . . 119.6 ?
C20 C53 H53 . . 119.6 ?
C52 C54 H54A . . 109.5 ?
C52 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
C52 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
C52 C55 H55A . . 109.5 ?
C52 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C52 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
C49 C48 Pd2 . . 73.0(5) ?
C49 C48 H48A . . 119.8 ?
Pd2 C48 H48A . . 49.5 ?
C49 C48 H48B . . 119.8 ?
Pd2 C48 H48B . . 167.0 ?
H48A C48 H48B . . 117.7 ?
C46 C47 Pd1 . . 71.1(5) ?
C46 C47 H47A . . 119.4 ?
Pd1 C47 H47A . . 53.1 ?
C46 C47 H47B . . 119.4 ?
Pd1 C47 H47B . . 169.5 ?
H47A C47 H47B . . 117.0 ?
C50 C49 C48 . . 117.9(9) ?
C50 C49 Pd2 . . 74.0(5) ?
C48 C49 Pd2 . . 68.1(4) ?
C50 C49 H49A . . 110.6 ?
C48 C49 H49A . . 110.6 ?
Pd2 C49 H49A . . 174.8 ?
C47 C46 C45 . . 124.6(10) ?
C47 C46 Pd1 . . 73.1(5) ?
C45 C46 Pd1 . . 69.6(5) ?
C47 C46 H46 . . 109.4 ?
C45 C46 H46 . . 109.4 ?
Pd1 C46 H46 . . 177.1 ?
Pd1 C46' H46' . . 169.9 ?
C46 C45 Pd1 . . 74.0(5) ?
C46 C45 H45A . . 119.4 ?
Pd1 C45 H45A . . 166.6 ?
C46 C45 H45B . . 119.4 ?
Pd1 C45 H45B . . 50.4 ?
H45A C45 H45B . . 117.1 ?
C49 C50 Pd2 . . 70.0(5) ?
C49 C50 H50A . . 119.8 ?
Pd2 C50 H50A . . 170.2 ?
C49 C50 H50B . . 119.8 ?
Pd2 C50 H50B . . 53.5 ?
H50A C50 H50B . . 117.6 ?
Cl4 C56 Cl3 . . 125.4(11) ?
Cl3' C56 Cl4' . . 110.1(11) ?
Cl4 C56 H56A . . 121.9 ?
Cl3' C56 H56A . . 109.6 ?
Cl4' C56 H56A . . 109.6 ?
Cl4 C56 H56B . . 119.6 ?
Cl3' C56 H56B . . 109.6 ?
Cl3 C56 H56B . . 115.0 ?
Cl4' C56 H56B . . 109.6 ?
H56A C56 H56B . . 108.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 C46' . 2.09(2) ?
Pd1 C45 . 2.116(6) yes
Pd1 C46 . 2.171(10) yes
Pd1 C47 . 2.195(6) yes
Pd1 P1 . 2.3132(15) yes
Pd1 Cl1 . 2.3901(17) yes
Co1 C6 . 1.964(5) ?
Co1 C7 . 1.973(5) ?
Co1 C9 . 1.976(5) ?
Co1 C8 . 1.998(5) ?
Co1 C1 . 2.018(5) ?
Co1 C2 . 2.022(5) ?
Co1 C5 . 2.072(5) ?
Co1 C3 . 2.075(5) ?
Co1 C4 . 2.146(5) ?
P1 C7 . 1.813(5) ?
P1 C21 . 1.835(5) ?
P1 C27 . 1.837(5) ?
C1 C2 . 1.400(9) ?
C1 C5 . 1.421(8) ?
C1 H1 . 0.9300 ?
Pd2 C48 . 2.110(6) yes
Pd2 C49' . 2.09(3) ?
Pd2 C49 . 2.174(9) yes
Pd2 C50 . 2.223(6) yes
Pd2 P2 . 2.3215(15) yes
Pd2 Cl2 . 2.3897(18) yes
P2 C9 . 1.806(5) ?
P2 C33 . 1.823(5) ?
P2 C39 . 1.830(5) ?
C2 C3 . 1.424(8) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.412(8) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.433(8) ?
C4 C52 . 1.489(7) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.449(6) ?
C6 C9 . 1.460(6) ?
C6 C10 . 1.500(6) ?
C7 C8 . 1.475(6) ?
C8 C16 . 1.473(7) ?
C8 C9 . 1.482(6) ?
C10 C15 . 1.377(7) ?
C10 C11 . 1.390(7) ?
C11 C12 . 1.381(8) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.369(9) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.370(9) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.386(7) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 C53 . 1.382(7) ?
C16 C17 . 1.386(7) ?
C17 C18 . 1.377(8) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.382(9) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.374(9) ?
C19 H19 . 0.9300 ?
C20 C53 . 1.400(8) ?
C20 H20 . 0.9300 ?
C21 C26 . 1.374(7) ?
C21 C22 . 1.387(7) ?
C22 C23 . 1.375(7) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.379(8) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.367(8) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.387(8) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C27 C32 . 1.368(7) ?
C27 C28 . 1.389(7) ?
C28 C29 . 1.372(8) ?
C28 H28 . 0.9300 ?
C29 C30 . 1.378(9) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.361(9) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.387(8) ?
C31 H31 . 0.9300 ?
C32 H32 . 0.9300 ?
C33 C34 . 1.376(8) ?
C33 C38 . 1.386(7) ?
C34 C35 . 1.399(8) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.354(9) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.355(9) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.378(8) ?
C37 H37 . 0.9300 ?
C38 H38 . 0.9300 ?
C39 C40 . 1.380(7) ?
C39 C44 . 1.389(7) ?
C40 C41 . 1.384(8) ?
C40 H40 . 0.9300 ?
C41 C42 . 1.372(9) ?
C41 H41 . 0.9300 ?
C42 C43 . 1.369(9) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.391(8) ?
C43 H43 . 0.9300 ?
C44 H44 . 0.9300 ?
C52 C54 . 1.520(8) ?
C52 C55 . 1.526(9) ?
C52 H52 . 0.9800 ?
C53 H53 . 0.9300 ?
C54 H54A . 0.9600 ?
C54 H54B . 0.9600 ?
C54 H54C . 0.9600 ?
C55 H55A . 0.9600 ?
C55 H55B . 0.9600 ?
C55 H55C . 0.9600 ?
C48 C49' . 1.25(3) ?
C48 C49 . 1.425(14) ?
C48 H48A . 0.9700 ?
C48 H48B . 0.9700 ?
C47 C46' . 1.222(19) ?
C47 C46 . 1.344(14) ?
C47 H47A . 0.9700 ?
C47 H47B . 0.9700 ?
C49 C49' . 0.75(2) ?
C49 C50 . 1.358(13) ?
C49 H49A . 0.9800 ?
C49' C50 . 1.21(3) ?
C49' H49B . 0.9800 ?
C46 C46' . 0.893(18) ?
C46 C45 . 1.342(13) ?
C46 H46 . 0.9800 ?
C46' C45 . 1.31(2) ?
C46' H46' . 0.9800 ?
C45 H45A . 0.9700 ?
C45 H45B . 0.9700 ?
C50 H50A . 0.9700 ?
C50 H50B . 0.9700 ?
Cl4' C56 . 1.78(2) ?
Cl3' C56 . 1.502(14) ?
Cl3 C56 . 1.670(17) ?
Cl4 C56 . 1.48(2) ?
C56 H56A . 0.9700 ?
C56 H56B . 0.9700 ?
