#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:15:54 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179683 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/05/7000518.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_7000518
loop_
_publ_author_name
'Fessler, Markus'
'Eller, Sylvia'
'Bachmann, Christian'
'Gutmann, Rene'
'Trettenbrein, Barbara'
'Kopacka, Holger'
'Mueller, Thomas'
'Brueggeller, Peter'
_publ_section_title
;
 Regio- and chemoselective oxidation of the bis(bidentate) phosphine
 cis,trans,cis-1,2,3,4-tetrakis(diphenylphosphino)cyclobutane via
 cobalt(II) mediated dioxygen activation
;
_journal_issue                   8
_journal_name_full               'Dalton Transactions'
_journal_page_first              1383
_journal_paper_doi               10.1039/b813720j
_journal_year                    2009
_chemical_formula_moiety         'C52 H44 Br4 Co2 O2 P4, C H Cl3'
_chemical_formula_sum            'C53 H45 Br4 Cl3 Co2 O2 P4'
_chemical_formula_weight         1381.64
_chemical_name_common            (Co2Br4(1,3-trans-dppcbO2))
_chemical_name_systematic        '[Co2Br4(1,3-trans-dppcbO2)]'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.56(1)
_cell_angle_beta                 103.09(1)
_cell_angle_gamma                92.33(1)
_cell_formula_units_Z            2
_cell_length_a                   12.930(5)
_cell_length_b                   13.128(6)
_cell_length_c                   17.295(6)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     2723.4(19)
_computing_cell_refinement       'Software of the Siemens P4'
_computing_data_collection       'Siemens P4'
_computing_data_reduction        'Software of the Siemens P4'
_computing_molecular_graphics    'SHELXTL-NT V6.1'
_computing_publication_material  'SHELXTL-NT V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       omega-scans
_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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13679
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.849
_exptl_absorpt_correction_T_max  0.150
_exptl_absorpt_correction_T_min  0.129
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Empirical Absorption Corrections'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1366
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         12104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                4424
_reflns_number_total             12104
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            b813720j.txt
_cod_data_source_block           3
_cod_database_code               7000518
#BEGIN Tags that were not found in dictionaries:
_diffrn_measured_fraction        0.982
#END Tags that were not found in dictionaries
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
Co1 Co 0.23728(12) 0.25574(12) -0.44093(9) 0.0258(4) Uani 1 1 d . . .
Co2 Co 0.27810(11) 0.28533(12) -0.01669(9) 0.0241(4) Uani 1 1 d . . .
Br1 Br 0.12934(12) 0.09776(11) -0.45790(8) 0.0538(4) Uani 1 1 d . . .
Br2 Br 0.25429(11) 0.29021(10) -0.56410(8) 0.0407(4) Uani 1 1 d . . .
Br3 Br 0.22970(10) 0.21639(10) 0.08396(7) 0.0374(3) Uani 1 1 d . . .
Br4 Br 0.32225(11) 0.47340(10) 0.02177(8) 0.0421(4) Uani 1 1 d . . .
P1 P 0.2318(2) 0.4357(2) -0.27429(17) 0.0203(6) Uani 1 1 d . . .
P2 P 0.4050(2) 0.2605(2) -0.34580(17) 0.0217(7) Uani 1 1 d . . .
P3 P 0.1474(2) 0.2248(2) -0.1510(2) 0.0295(7) Uani 1 1 d . . .
P4 P 0.3960(2) 0.1435(2) -0.14082(18) 0.0220(7) Uani 1 1 d . . .
O1 O 0.1896(6) 0.3772(5) -0.3656(4) 0.0284(18) Uani 1 1 d . . .
O2 O 0.3976(6) 0.2284(6) -0.0614(4) 0.0312(19) Uani 1 1 d . . .
C1 C 0.2843(7) 0.3444(7) -0.2169(6) 0.020(2) Uani 1 1 d . . .
H1A H 0.3029 0.3827 -0.1585 0.080 Uiso 1 1 d R . .
C2 C 0.3798(8) 0.2816(7) -0.2399(6) 0.020(2) Uani 1 1 d . . .
H2A H 0.4447 0.3072 -0.1970 0.080 Uiso 1 1 d R . .
C3 C 0.2205(8) 0.2353(8) -0.2298(6) 0.022(2) Uani 1 1 d . . .
H3A H 0.1722 0.2130 -0.2841 0.080 Uiso 1 1 d R . .
C4 C 0.3245(8) 0.1802(7) -0.2315(6) 0.016(2) Uani 1 1 d . . .
H4A H 0.3151 0.1217 -0.2817 0.080 Uiso 1 1 d R . .
C11 C 0.1268(8) 0.5049(8) -0.2373(7) 0.025(3) Uani 1 1 d . . .
C12 C 0.1299(8) 0.5455(8) -0.1551(7) 0.027(3) Uani 1 1 d . . .
H12A H 0.1846 0.5298 -0.1137 0.080 Uiso 1 1 d R . .
C13 C 0.0512(10) 0.6117(10) -0.1321(8) 0.043(4) Uani 1 1 d . . .
H13A H 0.0490 0.6382 -0.0747 0.080 Uiso 1 1 d R . .
C14 C -0.0250(10) 0.6371(10) -0.1939(10) 0.050(4) Uani 1 1 d . . .
H14A H -0.0757 0.6854 -0.1781 0.080 Uiso 1 1 d R . .
C15 C -0.0257(11) 0.5976(11) -0.2738(9) 0.051(4) Uani 1 1 d . . .
H15A H -0.0804 0.6135 -0.3151 0.080 Uiso 1 1 d R . .
C16 C 0.0501(9) 0.5312(10) -0.2989(8) 0.042(3) Uani 1 1 d . . .
H16A H 0.0516 0.5053 -0.3564 0.080 Uiso 1 1 d R . .
C21 C 0.3374(8) 0.5406(8) -0.2520(7) 0.024(3) Uani 1 1 d . . .
C22 C 0.3940(8) 0.5951(8) -0.1723(7) 0.030(3) Uani 1 1 d . . .
H22A H 0.3850 0.5714 -0.1264 0.080 Uiso 1 1 d R . .
C23 C 0.4652(9) 0.6819(11) -0.1591(10) 0.051(4) Uani 1 1 d . . .
H23A H 0.5020 0.7245 -0.1038 0.080 Uiso 1 1 d R . .
C24 C 0.4834(10) 0.7108(11) -0.2272(13) 0.067(5) Uani 1 1 d . . .
H24A H 0.5385 0.7667 -0.2193 0.080 Uiso 1 1 d R . .
C25 C 0.4255(11) 0.6620(10) -0.3032(10) 0.051(4) Uani 1 1 d . . .
H25A H 0.4344 0.6888 -0.3477 0.080 Uiso 1 1 d R . .
C26 C 0.3539(9) 0.5742(10) -0.3194(8) 0.038(3) Uani 1 1 d . . .
H26A H 0.3157 0.5362 -0.3755 0.080 Uiso 1 1 d R . .
C31 C 0.5048(8) 0.3679(8) -0.3369(6) 0.020(2) Uani 1 1 d . . .
C32 C 0.5189(8) 0.3792(9) -0.4118(6) 0.030(3) Uani 1 1 d . . .
H32A H 0.4775 0.3318 -0.4639 0.080 Uiso 1 1 d R . .
C33 C 0.5929(10) 0.4608(11) -0.4100(8) 0.051(4) Uani 1 1 d . . .
H33A H 0.6031 0.4694 -0.4611 0.080 Uiso 1 1 d R . .
C34 C 0.6523(9) 0.5262(11) -0.3370(8) 0.046(4) Uani 1 1 d . . .
H34A H 0.7038 0.5811 -0.3368 0.080 Uiso 1 1 d R . .
C35 C 0.6387(8) 0.5175(8) -0.2623(7) 0.028(3) Uani 1 1 d . . .
H35A H 0.6794 0.5661 -0.2104 0.080 Uiso 1 1 d R . .
C36 C 0.5663(8) 0.4358(7) -0.2637(6) 0.019(2) Uani 1 1 d . . .
H36A H 0.5577 0.4276 -0.2119 0.080 Uiso 1 1 d R . .
C41 C 0.4786(9) 0.1438(9) -0.3608(6) 0.027(3) Uani 1 1 d . . .
C42 C 0.5884(11) 0.1517(10) -0.3412(8) 0.044(3) Uani 1 1 d . . .
H42A H 0.6275 0.2217 -0.3165 0.080 Uiso 1 1 d R . .
C43 C 0.6428(13) 0.0628(13) -0.3565(9) 0.065(5) Uani 1 1 d . . .
H43A H 0.7194 0.0682 -0.3403 0.080 Uiso 1 1 d R . .
C44 C 0.5850(17) -0.0352(14) -0.3963(10) 0.079(6) Uani 1 1 d . . .
H44A H 0.6211 -0.0979 -0.4099 0.080 Uiso 1 1 d R . .
C45 C 0.4780(16) -0.0463(12) -0.4163(9) 0.069(5) Uani 1 1 d . . .
H45A H 0.4409 -0.1172 -0.4403 0.080 Uiso 1 1 d R . .
C46 C 0.4212(11) 0.0421(9) -0.4018(7) 0.036(3) Uani 1 1 d . . .
H46A H 0.3447 0.0345 -0.4199 0.080 Uiso 1 1 d R . .
C51 C 0.0379(10) 0.3009(9) -0.1601(8) 0.040(3) Uani 1 1 d . . .
C52 C 0.0115(10) 0.3584(10) -0.0881(8) 0.045(3) Uani 1 1 d . . .
H52A H 0.0594 0.3642 -0.0353 0.080 Uiso 1 1 d R . .
C53 C -0.0826(10) 0.4098(11) -0.0892(9) 0.052(4) Uani 1 1 d . . .
H53A H -0.1015 0.4466 -0.0387 0.080 Uiso 1 1 d R . .
C54 C -0.1468(11) 0.4051(11) -0.1662(11) 0.058(4) Uani 1 1 d . . .
H54A H -0.2111 0.4393 -0.1682 0.080 Uiso 1 1 d R . .
C55 C -0.1223(10) 0.3529(12) -0.2374(9) 0.052(4) Uani 1 1 d . . .
H55A H -0.1680 0.3538 -0.2893 0.080 Uiso 1 1 d R . .
C56 C -0.0263(3) 0.2972(3) -0.2361(3) 0.041(3) Uani 1 1 d . . .
H56A H -0.0088 0.2588 -0.2868 0.080 Uiso 1 1 d R . .
C61 C 0.0775(3) 0.0912(3) -0.1885(3) 0.022(3) Uani 1 1 d R . .
C62 C 0.0322(3) 0.0398(3) -0.2724(3) 0.036(3) Uani 1 1 d R . .
H62A H 0.0465 0.0700 -0.3133 0.043 Uiso 1 1 calc R . .
C63 C -0.0339(3) -0.0558(3) -0.2967(3) 0.043(3) Uani 1 1 d R . .
H63A H -0.0649 -0.0909 -0.3541 0.051 Uiso 1 1 calc R . .
C64 C -0.0548(3) -0.1000(3) -0.2370(3) 0.044(3) Uani 1 1 d R . .
H64A H -0.0999 -0.1654 -0.2536 0.053 Uiso 1 1 calc R . .
C65 C -0.0095(3) -0.0486(3) -0.1530(3) 0.042(3) Uani 1 1 d R . .
H65A H -0.0238 -0.0789 -0.1122 0.050 Uiso 1 1 calc R . .
C66 C 0.0566(3) 0.0470(3) -0.1287(3) 0.034(3) Uani 1 1 d R . .
H66A H 0.0876 0.0821 -0.0713 0.040 Uiso 1 1 calc R . .
C71 C 0.5306(3) 0.1307(3) -0.1462(3) 0.027(3) Uani 1 1 d R . .
C72 C 0.6065(3) 0.2221(3) -0.1077(3) 0.036(3) Uani 1 1 d R . .
H72A H 0.5834 0.2899 -0.0836 0.080 Uiso 1 1 d R . .
C73 C 0.7130(10) 0.2132(12) -0.1044(9) 0.051(4) Uani 1 1 d . . .
H73A H 0.7639 0.2756 -0.0772 0.080 Uiso 1 1 d R . .
C74 C 0.7488(10) 0.1157(13) -0.1389(10) 0.063(5) Uani 1 1 d . . .
H74A H 0.8224 0.1112 -0.1400 0.080 Uiso 1 1 d R . .
C75 C 0.6740(10) 0.0253(12) -0.1749(9) 0.052(4) Uani 1 1 d . . .
H75A H 0.6977 -0.0434 -0.1955 0.080 Uiso 1 1 d R . .
C76 C 0.5665(3) 0.0337(3) -0.1788(2) 0.038(3) Uani 1 1 d . . .
H76A H 0.5153 -0.0287 -0.2046 0.080 Uiso 1 1 d R . .
C81 C 0.3341(3) 0.0173(3) -0.1456(2) 0.031(3) Uani 1 1 d R . .
C82 C 0.2815(3) -0.0600(3) -0.2194(2) 0.046(4) Uani 1 1 d R . .
H82A H 0.2757 -0.0464 -0.2712 0.056 Uiso 1 1 calc R . .
C83 C 0.2375(3) -0.1573(3) -0.2173(2) 0.060(4) Uani 1 1 d R . .
H83A H 0.2016 -0.2102 -0.2677 0.072 Uiso 1 1 calc R . .
C84 C 0.2461(3) -0.1773(3) -0.1415(2) 0.065(5) Uani 1 1 d R . .
H84A H 0.2160 -0.2438 -0.1401 0.078 Uiso 1 1 calc R . .
C85 C 0.2986(3) -0.0999(3) -0.0677(2) 0.064(5) Uani 1 1 d R . .
H85A H 0.3044 -0.1136 -0.0159 0.077 Uiso 1 1 calc R . .
C86 C 0.3426(3) -0.0026(3) -0.0698(2) 0.049(4) Uani 1 1 d R . .
H86A H 0.3785 0.0502 -0.0194 0.058 Uiso 1 1 calc R . .
Cl1 Cl 0.0307(3) 0.6874(3) 0.5567(2) 0.108(3) Uani 0.65 1 d PR . .
Cl2 Cl 0.1746(3) 0.8099(3) 0.5022(2) 0.411(11) Uani 1 1 d R . .
Cl3 Cl 0.1926(3) 0.6193(3) 0.4710(2) 0.185(8) Uani 0.50 1 d PR . .
Cl4 Cl 0.1509(3) 0.5681(3) 0.4826(2) 0.108(4) Uani 0.50 1 d PR . .
Cl5 Cl 0.0776(3) 0.7620(3) 0.5776(2) 0.219(15) Uani 0.35 1 d PR . .
C5 C 0.0953(3) 0.6967(3) 0.4823(2) 0.109(7) Uani 1 1 d R . .
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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 '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'
Cl Cl 0.1484 0.1585 '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
O1 Co1 Br2 112.2(2) . . ?
O1 Co1 Br1 109.0(2) . . ?
Br2 Co1 Br1 116.23(7) . . ?
O1 Co1 P2 95.0(2) . . ?
Br2 Co1 P2 113.54(10) . . ?
Br1 Co1 P2 108.69(9) . . ?
O2 Co2 Br3 117.6(2) . . ?
O2 Co2 Br4 103.2(2) . . ?
Br3 Co2 Br4 116.84(8) . . ?
O2 Co2 P3 94.5(2) . . ?
Br3 Co2 P3 112.66(9) . . ?
Br4 Co2 P3 109.59(9) . . ?
O1 P1 C21 114.0(5) . . ?
O1 P1 C11 108.2(5) . . ?
C21 P1 C11 103.6(5) . . ?
O1 P1 C1 111.0(4) . . ?
C21 P1 C1 106.6(5) . . ?
C11 P1 C1 113.3(5) . . ?
C31 P2 C41 102.7(5) . . ?
C31 P2 C2 107.2(4) . . ?
C41 P2 C2 104.1(4) . . ?
C31 P2 Co1 114.3(3) . . ?
C41 P2 Co1 119.8(4) . . ?
C2 P2 Co1 107.7(3) . . ?
C51 P3 C61 100.2 . . ?
C51 P3 C3 108.2(6) . . ?
C61 P3 C3 106.2 . . ?
C51 P3 Co2 114.7(5) . . ?
C61 P3 Co2 120.56 . . ?
C3 P3 Co2 106.1(3) . . ?
O2 P4 C71 107.6 . . ?
O2 P4 C81 112.3 . . ?
C71 P4 C81 109.0 . . ?
O2 P4 C4 111.2(4) . . ?
C71 P4 C4 108.8 . . ?
C81 P4 C4 107.9 . . ?
P1 O1 Co1 132.0(4) . . ?
P4 O2 Co2 129.6(4) . . ?
C3 C1 C2 88.4(7) . . ?
C3 C1 P1 121.5(6) . . ?
C2 C1 P1 119.1(6) . . ?
C3 C1 H1A 108.2 . . ?
C2 C1 H1A 109.4 . . ?
P1 C1 H1A 108.6 . . ?
C4 C2 C1 89.4(7) . . ?
C4 C2 P2 112.5(7) . . ?
C1 C2 P2 119.7(6) . . ?
C4 C2 H2A 110.7 . . ?
C1 C2 H2A 111.5 . . ?
P2 C2 H2A 111.1 . . ?
C4 C3 C1 89.8(7) . . ?
C4 C3 P3 118.4(7) . . ?
C1 C3 P3 118.2(7) . . ?
C4 C3 H3A 110.3 . . ?
C1 C3 H3A 109.1 . . ?
P3 C3 H3A 109.5 . . ?
C2 C4 C3 89.6(7) . . ?
C2 C4 P4 112.5(7) . . ?
C3 C4 P4 120.5(7) . . ?
C2 C4 H4A 110.5 . . ?
C3 C4 H4A 111.0 . . ?
P4 C4 H4A 110.9 . . ?
C12 C11 C16 121.4(11) . . ?
C12 C11 P1 123.0(9) . . ?
C16 C11 P1 114.7(9) . . ?
C11 C12 C13 118.5(11) . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 121.0 . . ?
C14 C13 C12 119.7(12) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.3 . . ?
C15 C14 C13 120.7(12) . . ?
C15 C14 H14A 119.6 . . ?
C13 C14 H14A 119.7 . . ?
C14 C15 C16 121.2(13) . . ?
C14 C15 H15A 119.2 . . ?
C16 C15 H15A 119.6 . . ?
C15 C16 C11 118.5(12) . . ?
C15 C16 H16A 121.2 . . ?
C11 C16 H16A 120.4 . . ?
C22 C21 C26 119.8(10) . . ?
C22 C21 P1 122.5(8) . . ?
C26 C21 P1 117.4(9) . . ?
C23 C22 C21 119.5(12) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.3 . . ?
C22 C23 C24 119.6(14) . . ?
C22 C23 H23A 121.2 . . ?
C24 C23 H23A 119.2 . . ?
C25 C24 C23 120.8(13) . . ?
C25 C24 H24A 118.6 . . ?
C23 C24 H24A 120.5 . . ?
C24 C25 C26 121.2(13) . . ?
C24 C25 H25A 118.8 . . ?
C26 C25 H25A 119.9 . . ?
C25 C26 C21 118.7(12) . . ?
C25 C26 H26A 120.7 . . ?
C21 C26 H26A 120.6 . . ?
C36 C31 C32 118.8(10) . . ?
C36 C31 P2 125.3(8) . . ?
C32 C31 P2 115.9(7) . . ?
C31 C32 C33 119.3(10) . . ?
C31 C32 H32A 120.3 . . ?
C33 C32 H32A 120.4 . . ?
C34 C33 C32 120.6(11) . . ?
C34 C33 H33A 119.4 . . ?
C32 C33 H33A 120.0 . . ?
C33 C34 C35 121.1(11) . . ?
C33 C34 H34A 119.6 . . ?
C35 C34 H34A 119.2 . . ?
C34 C35 C36 118.5(10) . . ?
C34 C35 H35A 120.8 . . ?
C36 C35 H35A 120.6 . . ?
C31 C36 C35 121.6(10) . . ?
C31 C36 H36A 119.1 . . ?
C35 C36 H36A 119.2 . . ?
C42 C41 C46 118.3(11) . . ?
C42 C41 P2 122.7(9) . . ?
C46 C41 P2 118.6(9) . . ?
C41 C42 C43 121.9(14) . . ?
C41 C42 H42A 118.2 . . ?
C43 C42 H42A 119.8 . . ?
C44 C43 C42 118.5(15) . . ?
C44 C43 H43A 119.7 . . ?
C42 C43 H43A 121.8 . . ?
C45 C44 C43 121.3(15) . . ?
C45 C44 H44A 118.6 . . ?
C43 C44 H44A 120.1 . . ?
C44 C45 C46 121.2(16) . . ?
C44 C45 H45A 118.4 . . ?
C46 C45 H45A 120.3 . . ?
C45 C46 C41 118.5(13) . . ?
C45 C46 H46A 121.1 . . ?
C41 C46 H46A 120.4 . . ?
C56 C51 C52 119.4(11) . . ?
C56 C51 P3 121.9(9) . . ?
C52 C51 P3 118.5(10) . . ?
C51 C52 C53 122.6(13) . . ?
C51 C52 H52A 118.6 . . ?
C53 C52 H52A 118.9 . . ?
C54 C53 C52 117.4(14) . . ?
C54 C53 H53A 121.1 . . ?
C52 C53 H53A 121.5 . . ?
C55 C54 C53 121.8(13) . . ?
C55 C54 H54A 119.6 . . ?
C53 C54 H54A 118.5 . . ?
C54 C55 C56 120.7(11) . . ?
C54 C55 H55A 119.0 . . ?
C56 C55 H55A 120.3 . . ?
C51 C56 C55 118.1(8) . . ?
C51 C56 H56A 120.7 . . ?
C55 C56 H56A 121.2 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 P3 122.51 . . ?
C66 C61 P3 116.83 . . ?
C61 C62 C63 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C63 C62 H62A 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C64 C63 H63A 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64A 120.0 . . ?
C63 C64 H64A 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65A 120.0 . . ?
C64 C65 H65A 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66A 120.0 . . ?
C61 C66 H66A 120.0 . . ?
C76 C71 C72 118.4 . . ?
C76 C71 P4 123.0 . . ?
C72 C71 P4 118.31 . . ?
C73 C72 C71 119.9 . . ?
C73 C72 H72A 120.5 . . ?
C71 C72 H72A 119.6 . . ?
C72 C73 C74 121.7 . . ?
C72 C73 H73A 119.0 . . ?
C74 C73 H73A 119.3 . . ?
C73 C74 C75 118.2(12) . . ?
C73 C74 H74A 121.2 . . ?
C75 C74 H74A 120.6 . . ?
C76 C75 C74 120.4(12) . . ?
C76 C75 H75A 120.1 . . ?
C74 C75 H75A 119.5 . . ?
C71 C76 C75 121.4 . . ?
C71 C76 H76A 118.7 . . ?
C75 C76 H76A 119.9 . . ?
C86 C81 C82 120.0 . . ?
C86 C81 P4 116.06 . . ?
C82 C81 P4 123.92 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82A 120.0 . . ?
C81 C82 H82A 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83A 120.0 . . ?
C84 C83 H83A 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84A 120.0 . . ?
C83 C84 H84A 120.0 . . ?
C84 C85 C86 120.0 . . ?
C84 C85 H85A 120.0 . . ?
C86 C85 H85A 120.0 . . ?
C81 C86 C85 120.0 . . ?
C81 C86 H86A 120.0 . . ?
C85 C86 H86A 120.0 . . ?
Cl5 Cl1 C5 71.3 . . ?
C5 Cl2 Cl5 49.9 . . ?
C5 Cl2 Cl3 42.8 . . ?
Cl5 Cl2 Cl3 78.5 . . ?
Cl4 Cl3 C5 86.9 . . ?
Cl4 Cl3 Cl2 126.5 . . ?
C5 Cl3 Cl2 43.3 . . ?
Cl3 Cl4 C5 62.9 . . ?
Cl1 Cl5 C5 72.8 . . ?
Cl1 Cl5 Cl2 121.8 . . ?
C5 Cl5 Cl2 49.0 . . ?
Cl3 C5 Cl2 93.9 . . ?
Cl3 C5 Cl5 121.9 . . ?
Cl2 C5 Cl5 81.1 . . ?
Cl3 C5 Cl1 115.9 . . ?
Cl2 C5 Cl1 117.1 . . ?
Cl5 C5 Cl1 35.9 . . ?
Cl3 C5 Cl4 30.2 . . ?
Cl2 C5 Cl4 121.6 . . ?
Cl5 C5 Cl4 110.7 . . ?
Cl1 C5 Cl4 90.5 . . ?
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
Co1 O1 1.971(7) . ?
Co1 Br2 2.355(2) . ?
Co1 Br1 2.359(2) . ?
Co1 P2 2.393(3) . ?
Co2 O2 1.963(7) . ?
Co2 Br3 2.3635(19) . ?
Co2 Br4 2.375(2) . ?
Co2 P3 2.438(4) . ?
P1 O1 1.505(7) . ?
P1 C21 1.794(10) . ?
P1 C11 1.800(11) . ?
P1 C1 1.822(9) . ?
P2 C31 1.821(10) . ?
P2 C41 1.824(11) . ?
P2 C2 1.877(10) . ?
P3 C51 1.769(13) . ?
P3 C61 1.810 . ?
P3 C3 1.856(10) . ?
P4 O2 1.497(8) . ?
P4 C71 1.775 . ?
P4 C81 1.783 . ?
P4 C4 1.832(9) . ?
C1 C3 1.556(13) . ?
C1 C2 1.576(13) . ?
C1 H1A 0.9600 . ?
C2 C4 1.545(12) . ?
C2 H2A 0.9601 . ?
C3 C4 1.555(13) . ?
C3 H3A 0.9599 . ?
C4 H4A 0.9599 . ?
C11 C12 1.359(14) . ?
C11 C16 1.414(15) . ?
C12 C13 1.418(16) . ?
C12 H12A 0.9598 . ?
C13 C14 1.407(17) . ?
C13 H13A 0.9601 . ?
C14 C15 1.329(18) . ?
C14 H14A 0.9600 . ?
C15 C16 1.398(17) . ?
C15 H15A 0.9601 . ?
C16 H16A 0.9600 . ?
C21 C22 1.373(14) . ?
C21 C26 1.414(14) . ?
C22 C23 1.367(16) . ?
C22 H22A 0.9600 . ?
C23 C24 1.40(2) . ?
C23 H23A 0.9600 . ?
C24 C25 1.317(19) . ?
C24 H24A 0.9600 . ?
C25 C26 1.369(16) . ?
C25 H25A 0.9603 . ?
C26 H26A 0.9600 . ?
C31 C36 1.368(13) . ?
C31 C32 1.395(14) . ?
C32 C33 1.396(15) . ?
C32 H32A 0.9600 . ?
C33 C34 1.345(17) . ?
C33 H33A 0.9600 . ?
C34 C35 1.378(15) . ?
C34 H34A 0.9599 . ?
C35 C36 1.387(13) . ?
C35 H35A 0.9601 . ?
C36 H36A 0.9601 . ?
C41 C42 1.375(15) . ?
C41 C46 1.406(15) . ?
C42 C43 1.379(17) . ?
C42 H42A 0.9600 . ?
C43 C44 1.37(2) . ?
C43 H43A 0.9601 . ?
C44 C45 1.34(2) . ?
C44 H44A 0.9601 . ?
C45 C46 1.392(18) . ?
C45 H45A 0.9600 . ?
C46 H46A 0.9600 . ?
C51 C56 1.374(13) . ?
C51 C52 1.384(17) . ?
C52 C53 1.414(17) . ?
C52 H52A 0.9600 . ?
C53 C54 1.383(18) . ?
C53 H53A 0.9602 . ?
C54 C55 1.341(19) . ?
C54 H54A 0.9598 . ?
C55 C56 1.465(15) . ?
C55 H55A 0.9600 . ?
C56 H56A 0.9601 . ?
C61 C62 1.3899 . ?
C61 C66 1.3901 . ?
C62 C63 1.3901 . ?
C62 H62A 0.9500 . ?
C63 C64 1.3901 . ?
C63 H63A 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64A 0.9500 . ?
C65 C66 1.3899 . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C71 C76 1.384 . ?
C71 C72 1.4140 . ?
C72 C73 1.376 . ?
C72 H72A 0.9600 . ?
C73 C74 1.395(19) . ?
C73 H73A 0.9599 . ?
C74 C75 1.395(18) . ?
C74 H74A 0.9600 . ?
C75 C76 1.387(13) . ?
C75 H75A 0.9600 . ?
C76 H76A 0.9600 . ?
C81 C86 1.3899 . ?
C81 C82 1.3901 . ?
C82 C83 1.3900 . ?
C82 H82A 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83A 0.9500 . ?
C84 C85 1.3900 . ?
C84 H84A 0.9500 . ?
C85 C86 1.3900 . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
Cl1 Cl5 1.0524 . ?
Cl1 C5 1.7129 . ?
Cl2 C5 1.6752 . ?
Cl2 Cl5 2.1938 . ?
Cl2 Cl3 2.4384 . ?
Cl3 Cl4 0.9376 . ?
Cl3 C5 1.6610 . ?
Cl4 C5 1.8624 . ?
Cl5 C5 1.6984 . ?
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
O1 Co1 P2 C31 -76.1(4) . . . . ?
Br2 Co1 P2 C31 40.8(4) . . . . ?
Br1 Co1 P2 C31 171.8(4) . . . . ?
O1 Co1 P2 C41 161.4(4) . . . . ?
Br2 Co1 P2 C41 -81.7(4) . . . . ?
Br1 Co1 P2 C41 49.3(4) . . . . ?
O1 Co1 P2 C2 42.9(4) . . . . ?
Br2 Co1 P2 C2 159.8(3) . . . . ?
Br1 Co1 P2 C2 -69.1(3) . . . . ?
O2 Co2 P3 C51 -153.5(5) . . . . ?
Br3 Co2 P3 C51 84.1(4) . . . . ?
Br4 Co2 P3 C51 -47.8(4) . . . . ?
O2 Co2 P3 C61 86.6 . . . . ?
Br3 Co2 P3 C61 -35.8 . . . . ?
Br4 Co2 P3 C61 -167.7 . . . . ?
O2 Co2 P3 C3 -33.9(4) . . . . ?
Br3 Co2 P3 C3 -156.3(3) . . . . ?
Br4 Co2 P3 C3 71.8(3) . . . . ?
C21 P1 O1 Co1 85.3(7) . . . . ?
C11 P1 O1 Co1 -160.0(6) . . . . ?
C1 P1 O1 Co1 -35.1(7) . . . . ?
Br2 Co1 O1 P1 -130.1(5) . . . . ?
Br1 Co1 O1 P1 99.7(6) . . . . ?
P2 Co1 O1 P1 -12.1(6) . . . . ?
C71 P4 O2 Co2 178.8 . . . . ?
C81 P4 O2 Co2 -61.2 . . . . ?
C4 P4 O2 Co2 59.8(7) . . . . ?
Br3 Co2 O2 P4 98.1(5) . . . . ?
Br4 Co2 O2 P4 -131.7(5) . . . . ?
P3 Co2 O2 P4 -20.3(5) . . . . ?
O1 P1 C1 C3 -47.2(9) . . . . ?
C21 P1 C1 C3 -171.9(8) . . . . ?
C11 P1 C1 C3 74.8(9) . . . . ?
O1 P1 C1 C2 60.4(8) . . . . ?
C21 P1 C1 C2 -64.3(8) . . . . ?
C11 P1 C1 C2 -177.6(7) . . . . ?
C3 C1 C2 C4 -12.5(7) . . . . ?
P1 C1 C2 C4 -138.2(7) . . . . ?
C3 C1 C2 P2 103.3(7) . . . . ?
P1 C1 C2 P2 -22.3(10) . . . . ?
C31 P2 C2 C4 -162.4(7) . . . . ?
C41 P2 C2 C4 -54.0(8) . . . . ?
Co1 P2 C2 C4 74.1(7) . . . . ?
C31 P2 C2 C1 94.6(8) . . . . ?
C41 P2 C2 C1 -157.0(7) . . . . ?
Co1 P2 C2 C1 -28.8(8) . . . . ?
C2 C1 C3 C4 12.4(7) . . . . ?
P1 C1 C3 C4 136.0(7) . . . . ?
C2 C1 C3 P3 135.1(7) . . . . ?
P1 C1 C3 P3 -101.3(8) . . . . ?
C51 P3 C3 C4 176.7(8) . . . . ?
C61 P3 C3 C4 -76.4 . . . . ?
Co2 P3 C3 C4 53.0(8) . . . . ?
C51 P3 C3 C1 70.0(9) . . . . ?
C61 P3 C3 C1 176.9 . . . . ?
Co2 P3 C3 C1 -53.6(8) . . . . ?
C1 C2 C4 C3 12.5(7) . . . . ?
P2 C2 C4 C3 -109.6(7) . . . . ?
C1 C2 C4 P4 -110.6(7) . . . . ?
P2 C2 C4 P4 127.3(6) . . . . ?
C1 C3 C4 C2 -12.7(7) . . . . ?
P3 C3 C4 C2 -135.1(7) . . . . ?
C1 C3 C4 P4 103.4(7) . . . . ?
P3 C3 C4 P4 -19.0(11) . . . . ?
O2 P4 C4 C2 63.6(8) . . . . ?
C71 P4 C4 C2 -54.7 . . . . ?
C81 P4 C4 C2 -172.8 . . . . ?
O2 P4 C4 C3 -40.1(9) . . . . ?
C71 P4 C4 C3 -158.4 . . . . ?
C81 P4 C4 C3 83.5 . . . . ?
O1 P1 C11 C12 164.9(8) . . . . ?
C21 P1 C11 C12 -73.8(10) . . . . ?
C1 P1 C11 C12 41.4(10) . . . . ?
O1 P1 C11 C16 -26.0(10) . . . . ?
C21 P1 C11 C16 95.3(9) . . . . ?
C1 P1 C11 C16 -149.5(8) . . . . ?
C16 C11 C12 C13 2.6(16) . . . . ?
P1 C11 C12 C13 171.1(8) . . . . ?
C11 C12 C13 C14 -2.4(16) . . . . ?
C12 C13 C14 C15 1.7(18) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C14 C15 C16 C11 1(2) . . . . ?
C12 C11 C16 C15 -2.1(17) . . . . ?
P1 C11 C16 C15 -171.4(9) . . . . ?
O1 P1 C21 C22 -172.7(8) . . . . ?
C11 P1 C21 C22 69.9(10) . . . . ?
C1 P1 C21 C22 -49.9(10) . . . . ?
O1 P1 C21 C26 13.9(10) . . . . ?
C11 P1 C21 C26 -103.5(9) . . . . ?
C1 P1 C21 C26 136.6(8) . . . . ?
C26 C21 C22 C23 0.6(16) . . . . ?
P1 C21 C22 C23 -172.7(9) . . . . ?
C21 C22 C23 C24 -3.2(18) . . . . ?
C22 C23 C24 C25 7(2) . . . . ?
C23 C24 C25 C26 -7(2) . . . . ?
C24 C25 C26 C21 4.3(19) . . . . ?
C22 C21 C26 C25 -1.0(17) . . . . ?
P1 C21 C26 C25 172.7(9) . . . . ?
C41 P2 C31 C36 -96.1(10) . . . . ?
C2 P2 C31 C36 13.2(10) . . . . ?
Co1 P2 C31 C36 132.5(8) . . . . ?
C41 P2 C31 C32 83.1(9) . . . . ?
C2 P2 C31 C32 -167.5(8) . . . . ?
Co1 P2 C31 C32 -48.2(9) . . . . ?
C36 C31 C32 C33 -1.7(17) . . . . ?
P2 C31 C32 C33 179.0(9) . . . . ?
C31 C32 C33 C34 2(2) . . . . ?
C32 C33 C34 C35 -3(2) . . . . ?
C33 C34 C35 C36 3.6(19) . . . . ?
C32 C31 C36 C35 2.5(16) . . . . ?
P2 C31 C36 C35 -178.2(8) . . . . ?
C34 C35 C36 C31 -3.4(16) . . . . ?
C31 P2 C41 C42 18.2(10) . . . . ?
C2 P2 C41 C42 -93.5(10) . . . . ?
Co1 P2 C41 C42 146.2(8) . . . . ?
C31 P2 C41 C46 -155.2(8) . . . . ?
C2 P2 C41 C46 93.1(9) . . . . ?
Co1 P2 C41 C46 -27.3(10) . . . . ?
C46 C41 C42 C43 -3.5(18) . . . . ?
P2 C41 C42 C43 -176.9(10) . . . . ?
C41 C42 C43 C44 3(2) . . . . ?
C42 C43 C44 C45 -4(2) . . . . ?
C43 C44 C45 C46 4(3) . . . . ?
C44 C45 C46 C41 -4(2) . . . . ?
C42 C41 C46 C45 3.5(17) . . . . ?
P2 C41 C46 C45 177.2(9) . . . . ?
C61 P3 C51 C56 -67.4 . . . . ?
C3 P3 C51 C56 43.6(10) . . . . ?
Co2 P3 C51 C56 161.9(7) . . . . ?
C61 P3 C51 C52 107.2 . . . . ?
C3 P3 C51 C52 -141.9(9) . . . . ?
Co2 P3 C51 C52 -23.5(11) . . . . ?
C56 C51 C52 C53 3.3(18) . . . . ?
P3 C51 C52 C53 -171.4(10) . . . . ?
C51 C52 C53 C54 -3.0(19) . . . . ?
C52 C53 C54 C55 1(2) . . . . ?
C53 C54 C55 C56 1(2) . . . . ?
C52 C51 C56 C55 -1.5(14) . . . . ?
P3 C51 C56 C55 173.0(8) . . . . ?
C54 C55 C56 C51 -0.4(16) . . . . ?
C51 P3 C61 C62 75.9 . . . . ?
C3 P3 C61 C62 -36.8 . . . . ?
Co2 P3 C61 C62 -157.23 . . . . ?
C51 P3 C61 C66 -94.8 . . . . ?
C3 P3 C61 C66 152.5 . . . . ?
Co2 P3 C61 C66 32.1 . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
P3 C61 C62 C63 -170.42 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
P3 C61 C66 C65 170.96 . . . . ?
O2 P4 C71 C76 143.3 . . . . ?
C81 P4 C71 C76 21.2 . . . . ?
C4 P4 C71 C76 -96.1 . . . . ?
O2 P4 C71 C72 -30.0 . . . . ?
C81 P4 C71 C72 -152.11 . . . . ?
C4 P4 C71 C72 90.5 . . . . ?
C76 C71 C72 C73 0.8 . . . . ?
P4 C71 C72 C73 174.4 . . . . ?
C71 C72 C73 C74 0.5 . . . . ?
C72 C73 C74 C75 -2 . . . . ?
C73 C74 C75 C76 2(2) . . . . ?
C72 C71 C76 C75 -0.5 . . . . ?
P4 C71 C76 C75 -173.8 . . . . ?
C74 C75 C76 C71 -1.2 . . . . ?
O2 P4 C81 C86 -29.9 . . . . ?
C71 P4 C81 C86 89.3 . . . . ?
C4 P4 C81 C86 -152.8 . . . . ?
O2 P4 C81 C82 151.5 . . . . ?
C71 P4 C81 C82 -89.3 . . . . ?
C4 P4 C81 C82 28.7 . . . . ?
C86 C81 C82 C83 0.0 . . . . ?
P4 C81 C82 C83 178.51 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C82 C81 C86 C85 0.0 . . . . ?
P4 C81 C86 C85 -178.63 . . . . ?
C84 C85 C86 C81 0.0 . . . . ?
