#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:16:03 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179782 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/78/7007839.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_7007839
loop_
_publ_author_name
'Huang, Yi-Luen'
'Chang, Chin-Pei'
'Hong, Fung-E'
_publ_section_title
;
 Oxygen insertion in a carbon-phosphorus bond of the
 phenylethynyl-di-(tert-butyl)-phosphine bridged dicobalt complex:
 exploring the nature of oxygen migration using DFT.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5454
_journal_page_last               5463
_journal_paper_doi               10.1039/b611359a
_journal_year                    2006
_chemical_formula_moiety         'C45 H45 Co2 O6 P3, C H2 Cl2'
_chemical_formula_sum            'C46 H47 Cl2 Co2 O6 P3'
_chemical_formula_weight         977.51
_chemical_name_systematic
;
?
;
_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                92.728(2)
_cell_angle_beta                 104.296(3)
_cell_angle_gamma                113.131(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4267(14)
_cell_length_b                   12.4871(16)
_cell_length_c                   18.734(3)
_cell_measurement_reflns_used    3527
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.766
_cell_measurement_theta_min      2.217
_cell_volume                     2350.5(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13421
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.701649
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'Tompa analytical'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0888P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                5586
_reflns_number_total             9173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611359a.txt
_cod_data_source_block           hong37m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2350.5(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007839
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 0.44631(5) 0.53512(5) 0.15905(3) 0.03320(17) Uani 1 1 d . . .
Co2 Co 0.39978(5) 0.59826(5) 0.27245(3) 0.03520(17) Uani 1 1 d . . .
P1 P 0.74255(13) 0.86339(11) 0.24550(8) 0.0487(3) Uani 1 1 d . . .
P2 P 0.29994(10) 0.34547(9) 0.13726(6) 0.0337(3) Uani 1 1 d . . .
P3 P 0.22186(10) 0.42925(9) 0.26263(6) 0.0341(3) Uani 1 1 d . . .
O1 O 0.3501(4) 0.6816(3) 0.0656(2) 0.0694(11) Uani 1 1 d . . .
O2 O 0.6103(3) 0.5023(3) 0.0706(2) 0.0624(10) Uani 1 1 d . . .
O3 O 0.3110(4) 0.7796(3) 0.2231(3) 0.0821(13) Uani 1 1 d . . .
O4 O 0.4798(4) 0.6704(4) 0.4332(2) 0.0896(14) Uani 1 1 d . . .
O5 O 0.6465(4) 0.8785(3) 0.1834(2) 0.0793(12) Uani 1 1 d . . .
O6 O 0.6918(3) 0.7371(3) 0.27290(18) 0.0477(8) Uani 1 1 d . . .
C1 C 0.5665(4) 0.6438(4) 0.2480(2) 0.0366(10) Uani 1 1 d . . .
C2 C 0.5294(4) 0.5339(3) 0.2649(2) 0.0335(9) Uani 1 1 d . . .
C3 C 0.5943(4) 0.4654(4) 0.3050(2) 0.0361(10) Uani 1 1 d . . .
C4 C 0.6868(5) 0.4401(5) 0.2799(3) 0.0634(15) Uani 1 1 d . . .
H4A H 0.7087 0.4686 0.2379 0.076 Uiso 1 1 calc R . .
C5 C 0.7463(7) 0.3737(6) 0.3163(4) 0.089(2) Uani 1 1 d . . .
H5B H 0.8059 0.3557 0.2978 0.107 Uiso 1 1 calc R . .
C6 C 0.7192(6) 0.3344(6) 0.3789(3) 0.0789(19) Uani 1 1 d . . .
H6A H 0.7624 0.2916 0.4040 0.095 Uiso 1 1 calc R . .
C7 C 0.6302(6) 0.3566(5) 0.4053(3) 0.0688(16) Uani 1 1 d . . .
H7A H 0.6105 0.3281 0.4478 0.083 Uiso 1 1 calc R . .
C8 C 0.5682(5) 0.4224(4) 0.3685(3) 0.0516(12) Uani 1 1 d . . .
H8A H 0.5073 0.4379 0.3872 0.062 Uiso 1 1 calc R . .
C9 C 0.8892(6) 0.8646(5) 0.2193(4) 0.0697(17) Uani 1 1 d . . .
C10 C 0.9778(9) 0.8284(13) 0.2775(7) 0.199(6) Uani 1 1 d . . .
H10A H 1.0511 0.8299 0.2606 0.299 Uiso 1 1 calc R . .
H10B H 0.9277 0.7500 0.2853 0.299 Uiso 1 1 calc R . .
H10C H 1.0107 0.8822 0.3235 0.299 Uiso 1 1 calc R . .
C11 C 0.9732(10) 0.9825(6) 0.2054(7) 0.180(6) Uani 1 1 d . . .
H11A H 1.0469 0.9788 0.1912 0.270 Uiso 1 1 calc R . .
H11B H 1.0057 1.0392 0.2500 0.270 Uiso 1 1 calc R . .
H11C H 0.9212 1.0056 0.1659 0.270 Uiso 1 1 calc R . .
C12 C 0.8336(9) 0.7752(8) 0.1493(5) 0.163(5) Uani 1 1 d . . .
H12A H 0.9052 0.7723 0.1324 0.244 Uiso 1 1 calc R . .
H12B H 0.7779 0.7974 0.1113 0.244 Uiso 1 1 calc R . .
H12C H 0.7821 0.6990 0.1595 0.244 Uiso 1 1 calc R . .
C13 C 0.7821(6) 0.9651(4) 0.3307(3) 0.0620(14) Uani 1 1 d . . .
C14 C 0.6487(7) 0.9430(6) 0.3444(5) 0.120(3) Uani 1 1 d . . .
H14A H 0.6634 0.9938 0.3889 0.180 Uiso 1 1 calc R . .
H14B H 0.6055 0.8622 0.3504 0.180 Uiso 1 1 calc R . .
H14C H 0.5936 0.9592 0.3027 0.180 Uiso 1 1 calc R . .
C15 C 0.8693(9) 0.9469(7) 0.3983(4) 0.129(3) Uani 1 1 d . . .
H15A H 0.8846 1.0026 0.4405 0.194 Uiso 1 1 calc R . .
H15B H 0.9527 0.9584 0.3899 0.194 Uiso 1 1 calc R . .
H15C H 0.8268 0.8682 0.4079 0.194 Uiso 1 1 calc R . .
C16 C 0.8453(7) 1.0923(5) 0.3192(4) 0.096(2) Uani 1 1 d . . .
H16A H 0.8647 1.1439 0.3643 0.144 Uiso 1 1 calc R . .
H16B H 0.7851 1.1070 0.2794 0.144 Uiso 1 1 calc R . .
H16C H 0.9262 1.1067 0.3067 0.144 Uiso 1 1 calc R . .
C17 C 0.3836(4) 0.6212(4) 0.1005(3) 0.0430(11) Uani 1 1 d . . .
C18 C 0.5484(4) 0.5157(4) 0.1069(2) 0.0401(10) Uani 1 1 d . . .
C19 C 0.3404(5) 0.7062(4) 0.2408(3) 0.0513(12) Uani 1 1 d . . .
C20 C 0.4474(5) 0.6419(4) 0.3700(3) 0.0511(12) Uani 1 1 d . . .
C21 C 0.1381(4) 0.2878(4) 0.0652(2) 0.0391(10) Uani 1 1 d . . .
C22 C 0.0941(5) 0.3630(4) 0.0269(3) 0.0494(12) Uani 1 1 d . . .
H22A H 0.1492 0.4431 0.0348 0.059 Uiso 1 1 calc R . .
C23 C -0.0318(5) 0.3196(5) -0.0232(3) 0.0612(14) Uani 1 1 d . . .
H23A H -0.0615 0.3712 -0.0477 0.073 Uiso 1 1 calc R . .
C24 C -0.1130(5) 0.2015(5) -0.0369(3) 0.0588(14) Uani 1 1 d . . .
H24A H -0.1971 0.1732 -0.0710 0.071 Uiso 1 1 calc R . .
C25 C -0.0706(5) 0.1247(5) -0.0006(3) 0.0600(14) Uani 1 1 d . . .
H25A H -0.1257 0.0444 -0.0099 0.072 Uiso 1 1 calc R . .
C26 C 0.0564(5) 0.1682(4) 0.0506(3) 0.0485(12) Uani 1 1 d . . .
H26A H 0.0859 0.1163 0.0749 0.058 Uiso 1 1 calc R . .
C27 C 0.3612(4) 0.2353(4) 0.1174(3) 0.0410(10) Uani 1 1 d . . .
C28 C 0.3770(5) 0.2192(4) 0.0476(3) 0.0594(14) Uani 1 1 d . . .
H28A H 0.3572 0.2649 0.0129 0.071 Uiso 1 1 calc R . .
C29 C 0.4214(6) 0.1374(5) 0.0279(4) 0.0725(17) Uani 1 1 d . . .
H29A H 0.4295 0.1270 -0.0199 0.087 Uiso 1 1 calc R . .
C30 C 0.4534(6) 0.0714(5) 0.0793(4) 0.077(2) Uani 1 1 d . . .
H30A H 0.4828 0.0155 0.0665 0.093 Uiso 1 1 calc R . .
C31 C 0.4420(6) 0.0877(5) 0.1488(4) 0.0807(19) Uani 1 1 d . . .
H31A H 0.4651 0.0436 0.1838 0.097 Uiso 1 1 calc R . .
C32 C 0.3960(5) 0.1700(5) 0.1688(3) 0.0648(15) Uani 1 1 d . . .
H32A H 0.3890 0.1805 0.2168 0.078 Uiso 1 1 calc R . .
C33 C 0.1887(4) 0.3838(4) 0.3497(3) 0.0427(11) Uani 1 1 d . . .
C34 C 0.2252(5) 0.3029(5) 0.3847(3) 0.0616(14) Uani 1 1 d . . .
H34A H 0.2644 0.2634 0.3624 0.074 Uiso 1 1 calc R . .
C35 C 0.2036(6) 0.2798(6) 0.4536(3) 0.0819(19) Uani 1 1 d . . .
H35A H 0.2303 0.2257 0.4770 0.098 Uiso 1 1 calc R . .
C36 C 0.1457(7) 0.3333(7) 0.4870(4) 0.086(2) Uani 1 1 d . . .
H36A H 0.1315 0.3162 0.5327 0.104 Uiso 1 1 calc R . .
C37 C 0.1081(7) 0.4127(6) 0.4532(4) 0.087(2) Uani 1 1 d . . .
H37A H 0.0682 0.4505 0.4763 0.104 Uiso 1 1 calc R . .
C38 C 0.1280(6) 0.4392(5) 0.3845(3) 0.0669(15) Uani 1 1 d . . .
H38A H 0.1009 0.4936 0.3619 0.080 Uiso 1 1 calc R . .
C39 C 0.0549(4) 0.4029(4) 0.2064(2) 0.0364(10) Uani 1 1 d . . .
C40 C 0.0223(5) 0.4928(4) 0.1838(3) 0.0569(14) Uani 1 1 d . . .
H40A H 0.0866 0.5702 0.1970 0.068 Uiso 1 1 calc R . .
C41 C -0.1069(5) 0.4694(5) 0.1411(3) 0.0657(16) Uani 1 1 d . . .
H41A H -0.1277 0.5309 0.1253 0.079 Uiso 1 1 calc R . .
C42 C -0.2017(5) 0.3568(5) 0.1227(3) 0.0588(14) Uani 1 1 d . . .
H42A H -0.2875 0.3416 0.0944 0.071 Uiso 1 1 calc R . .
C43 C -0.1723(5) 0.2662(5) 0.1453(3) 0.0656(16) Uani 1 1 d . . .
H43A H -0.2375 0.1892 0.1323 0.079 Uiso 1 1 calc R . .
C44 C -0.0448(4) 0.2892(4) 0.1877(3) 0.0530(13) Uani 1 1 d . . .
H44A H -0.0256 0.2271 0.2039 0.064 Uiso 1 1 calc R . .
C45 C 0.2512(4) 0.3096(3) 0.2222(2) 0.0363(10) Uani 1 1 d . . .
H45A H 0.1710 0.2369 0.2103 0.044 Uiso 1 1 calc R . .
H45B H 0.3210 0.2981 0.2579 0.044 Uiso 1 1 calc R . .
Cl1 Cl 0.2269(8) -0.1833(6) 0.4429(3) 0.338(3) Uani 1 1 d . . .
Cl2 Cl 0.3532(6) 0.0387(5) 0.4129(4) 0.351(4) Uani 1 1 d . . .
C47 C 0.3418(16) -0.0948(15) 0.4070(12) 0.289(11) Uani 1 1 d . . .
H47A H 0.4273 -0.0933 0.4330 0.347 Uiso 1 1 calc R . .
H47B H 0.3208 -0.1268 0.3550 0.347 Uiso 1 1 calc 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'
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
C18 Co1 C17 97.4(2) . . ?
C18 Co1 C1 105.57(18) . . ?
C17 Co1 C1 105.14(19) . . ?
C18 Co1 C2 107.37(18) . . ?
C17 Co1 C2 141.50(19) . . ?
C1 Co1 C2 40.35(16) . . ?
C18 Co1 P2 96.53(14) . . ?
C17 Co1 P2 111.76(15) . . ?
C1 Co1 P2 133.73(13) . . ?
C2 Co1 P2 94.52(12) . . ?
C18 Co1 Co2 154.97(14) . . ?
C17 Co1 Co2 96.34(15) . . ?
C1 Co1 Co2 50.40(12) . . ?
C2 Co1 Co2 51.03(11) . . ?
P2 Co1 Co2 97.68(4) . . ?
C20 Co2 C19 100.5(2) . . ?
C20 Co2 C1 104.5(2) . . ?
C19 Co2 C1 104.36(19) . . ?
C20 Co2 C2 100.2(2) . . ?
C19 Co2 C2 142.9(2) . . ?
C1 Co2 C2 40.25(16) . . ?
C20 Co2 P3 98.34(16) . . ?
C19 Co2 P3 107.61(15) . . ?
C1 Co2 P3 136.17(13) . . ?
C2 Co2 P3 99.48(12) . . ?
C20 Co2 Co1 150.29(15) . . ?
C19 Co2 Co1 100.61(17) . . ?
C1 Co2 Co1 49.75(13) . . ?
C2 Co2 Co1 51.26(12) . . ?
P3 Co2 Co1 94.93(4) . . ?
O5 P1 O6 115.5(2) . . ?
O5 P1 C13 111.3(3) . . ?
O6 P1 C13 102.1(2) . . ?
O5 P1 C9 112.3(3) . . ?
O6 P1 C9 100.2(2) . . ?
C13 P1 C9 114.8(3) . . ?
C45 P2 C27 103.3(2) . . ?
C45 P2 C21 102.18(19) . . ?
C27 P2 C21 100.9(2) . . ?
C45 P2 Co1 108.48(14) . . ?
C27 P2 Co1 116.52(14) . . ?
C21 P2 Co1 122.97(14) . . ?
C45 P3 C39 103.55(19) . . ?
C45 P3 C33 103.4(2) . . ?
C39 P3 C33 100.6(2) . . ?
C45 P3 Co2 107.65(13) . . ?
C39 P3 Co2 122.44(14) . . ?
C33 P3 Co2 116.97(15) . . ?
C1 O6 P1 128.2(3) . . ?
C2 C1 O6 127.6(4) . . ?
C2 C1 Co1 72.1(3) . . ?
O6 C1 Co1 140.5(3) . . ?
C2 C1 Co2 71.2(2) . . ?
O6 C1 Co2 136.0(3) . . ?
Co1 C1 Co2 79.84(16) . . ?
C1 C2 C3 137.0(4) . . ?
C1 C2 Co2 68.6(2) . . ?
C3 C2 Co2 139.4(3) . . ?
C1 C2 Co1 67.6(3) . . ?
C3 C2 Co1 135.9(3) . . ?
Co2 C2 Co1 77.71(15) . . ?
C8 C3 C4 116.5(4) . . ?
C8 C3 C2 122.9(4) . . ?
C4 C3 C2 120.5(4) . . ?
C5 C4 C3 121.0(5) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C6 C5 C4 120.6(5) . . ?
C6 C5 H5B 119.7 . . ?
C4 C5 H5B 119.7 . . ?
C7 C6 C5 120.5(5) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C6 C7 C8 119.5(5) . . ?
C6 C7 H7A 120.3 . . ?
C8 C7 H7A 120.3 . . ?
C3 C8 C7 121.9(5) . . ?
C3 C8 H8A 119.1 . . ?
C7 C8 H8A 119.1 . . ?
C11 C9 C12 110.3(7) . . ?
C11 C9 C10 107.4(8) . . ?
C12 C9 C10 108.2(8) . . ?
C11 C9 P1 112.3(5) . . ?
C12 C9 P1 105.4(5) . . ?
C10 C9 P1 113.3(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C16 109.1(6) . . ?
C15 C13 C14 108.5(6) . . ?
C16 C13 C14 108.0(5) . . ?
C15 C13 P1 114.4(5) . . ?
C16 C13 P1 110.9(4) . . ?
C14 C13 P1 105.7(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 Co1 176.0(4) . . ?
O2 C18 Co1 177.2(4) . . ?
O3 C19 Co2 175.6(5) . . ?
O4 C20 Co2 179.1(5) . . ?
C22 C21 C26 118.9(4) . . ?
C22 C21 P2 120.8(3) . . ?
C26 C21 P2 120.2(3) . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C23 C24 C25 120.2(5) . . ?
C23 C24 H24A 119.9 . . ?
C25 C24 H24A 119.9 . . ?
C24 C25 C26 119.4(5) . . ?
C24 C25 H25A 120.3 . . ?
C26 C25 H25A 120.3 . . ?
C21 C26 C25 120.5(5) . . ?
C21 C26 H26A 119.7 . . ?
C25 C26 H26A 119.7 . . ?
C32 C27 C28 118.0(4) . . ?
C32 C27 P2 123.7(4) . . ?
C28 C27 P2 118.2(4) . . ?
C27 C28 C29 121.9(5) . . ?
C27 C28 H28A 119.0 . . ?
C29 C28 H28A 119.0 . . ?
C30 C29 C28 119.3(6) . . ?
C30 C29 H29A 120.3 . . ?
C28 C29 H29A 120.3 . . ?
C31 C30 C29 119.8(5) . . ?
C31 C30 H30A 120.1 . . ?
C29 C30 H30A 120.1 . . ?
C30 C31 C32 121.0(6) . . ?
C30 C31 H31A 119.5 . . ?
C32 C31 H31A 119.5 . . ?
C27 C32 C31 119.9(6) . . ?
C27 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C34 C33 C38 117.9(5) . . ?
C34 C33 P3 124.3(4) . . ?
C38 C33 P3 117.7(4) . . ?
C33 C34 C35 120.2(6) . . ?
C33 C34 H34A 119.9 . . ?
C35 C34 H34A 119.9 . . ?
C36 C35 C34 121.8(6) . . ?
C36 C35 H35A 119.1 . . ?
C34 C35 H35A 119.1 . . ?
C35 C36 C37 118.9(6) . . ?
C35 C36 H36A 120.5 . . ?
C37 C36 H36A 120.5 . . ?
C36 C37 C38 121.4(6) . . ?
C36 C37 H37A 119.3 . . ?
C38 C37 H37A 119.3 . . ?
C33 C38 C37 119.8(6) . . ?
C33 C38 H38A 120.1 . . ?
C37 C38 H38A 120.1 . . ?
C40 C39 C44 117.9(4) . . ?
C40 C39 P3 122.2(3) . . ?
C44 C39 P3 119.8(3) . . ?
C39 C40 C41 120.7(5) . . ?
C39 C40 H40A 119.7 . . ?
C41 C40 H40A 119.7 . . ?
C42 C41 C40 119.9(5) . . ?
C42 C41 H41A 120.0 . . ?
C40 C41 H41A 120.0 . . ?
C41 C42 C43 120.5(5) . . ?
C41 C42 H42A 119.8 . . ?
C43 C42 H42A 119.8 . . ?
C42 C43 C44 119.7(5) . . ?
C42 C43 H43A 120.2 . . ?
C44 C43 H43A 120.2 . . ?
C43 C44 C39 121.3(5) . . ?
C43 C44 H44A 119.4 . . ?
C39 C44 H44A 119.4 . . ?
P3 C45 P2 109.8(2) . . ?
P3 C45 H45A 109.7 . . ?
P2 C45 H45A 109.7 . . ?
P3 C45 H45B 109.7 . . ?
P2 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
Cl2 C47 Cl1 113.1(9) . . ?
Cl2 C47 H47A 109.0 . . ?
Cl1 C47 H47A 109.0 . . ?
Cl2 C47 H47B 109.0 . . ?
Cl1 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
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 C18 1.772(5) . ?
Co1 C17 1.789(5) . ?
Co1 C1 1.922(4) . ?
Co1 C2 1.979(4) . ?
Co1 P2 2.2431(12) . ?
Co1 Co2 2.4789(8) . ?
Co2 C20 1.765(6) . ?
Co2 C19 1.796(5) . ?
Co2 C1 1.941(4) . ?
Co2 C2 1.973(4) . ?
Co2 P3 2.2424(12) . ?
P1 O5 1.465(4) . ?
P1 O6 1.610(3) . ?
P1 C13 1.834(6) . ?
P1 C9 1.854(6) . ?
P2 C45 1.830(4) . ?
P2 C27 1.833(4) . ?
P2 C21 1.840(4) . ?
P3 C45 1.825(4) . ?
P3 C39 1.827(4) . ?
P3 C33 1.830(4) . ?
O1 C17 1.137(5) . ?
O2 C18 1.143(5) . ?
O3 C19 1.131(5) . ?
O4 C20 1.142(6) . ?
O6 C1 1.390(5) . ?
C1 C2 1.347(5) . ?
C2 C3 1.459(5) . ?
C3 C8 1.380(6) . ?
C3 C4 1.389(6) . ?
C4 C5 1.372(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.352(8) . ?
C5 H5B 0.9300 . ?
C6 C7 1.347(8) . ?
C6 H6A 0.9300 . ?
C7 C8 1.386(7) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C11 1.485(8) . ?
C9 C12 1.503(9) . ?
C9 C10 1.510(10) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C15 1.494(9) . ?
C13 C16 1.516(7) . ?
C13 C14 1.528(8) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C21 C22 1.381(6) . ?
C21 C26 1.384(6) . ?
C22 C23 1.384(6) . ?
C22 H22A 0.9300 . ?
C23 C24 1.368(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.371(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.402(6) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
C27 C32 1.376(7) . ?
C27 C28 1.378(7) . ?
C28 C29 1.380(7) . ?
C28 H28A 0.9300 . ?
C29 C30 1.371(8) . ?
C29 H29A 0.9300 . ?
C30 C31 1.354(9) . ?
C30 H30A 0.9300 . ?
C31 C32 1.399(7) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.372(6) . ?
C33 C38 1.393(7) . ?
C34 C35 1.397(7) . ?
C34 H34A 0.9300 . ?
C35 C36 1.336(9) . ?
C35 H35A 0.9300 . ?
C36 C37 1.353(9) . ?
C36 H36A 0.9300 . ?
C37 C38 1.395(8) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 C40 1.369(6) . ?
C39 C44 1.386(6) . ?
C40 C41 1.400(7) . ?
C40 H40A 0.9300 . ?
C41 C42 1.357(7) . ?
C41 H41A 0.9300 . ?
C42 C43 1.359(7) . ?
C42 H42A 0.9300 . ?
C43 C44 1.384(6) . ?
C43 H43A 0.9300 . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
Cl1 C47 1.662(16) . ?
Cl2 C47 1.616(16) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
