#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:38:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179339 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/36/4323682.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_4323682
loop_
_publ_author_name
'Katja Heinze'
'Gottfried Huttner'
'Laszlo Zsolnai'
'Peter Schober'
_publ_section_title
;
 Complexes of Cobalt(II) Chloride with the Tripodal Trisphosphane triphos:
 Solution Dynamics, Spin-Crossover, Reactivity, and Redox Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5457
_journal_page_last               5469
_journal_paper_doi               10.1021/ic9705352
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C96 H86 Cl8 Co4 O3.5 P6'
_chemical_formula_weight         2000.78
_chemical_name_common            'compound 1*(CoCl3thf)2'
_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
_cell_angle_alpha                105.180(10)
_cell_angle_beta                 98.340(10)
_cell_angle_gamma                105.930(10)
_cell_formula_units_Z            1
_cell_length_a                   13.0590(10)
_cell_length_b                   13.7960(10)
_cell_length_c                   14.5260(10)
_cell_measurement_temperature    200(2)
_cell_volume                     2361.5(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10621
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    1.067
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.074
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.004
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         10161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.004
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_obs          0.0466
_refine_ls_shift/esd_max         0.173
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0596P)²+5.7132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1393
_refine_ls_wR_factor_obs         0.1181
_reflns_number_observed          8128
_reflns_number_total             10161
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9705352_05.cif
_cod_data_source_block           kaki
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+5.7132P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+5.7132P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2361.4(3)
_cod_database_code               4323682
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.41082(4) 0.38085(3) 0.41734(3) 0.01957(11) Uani 1 d . .
P1 P 0.24269(7) 0.32686(7) 0.32327(6) 0.0218(2) Uani 1 d . .
P2 P 0.47598(7) 0.34566(7) 0.27824(7) 0.0234(2) Uani 1 d . .
P3 P 0.37063(7) 0.21679(7) 0.42919(6) 0.0212(2) Uani 1 d . .
Cl1 Cl 0.42417(6) 0.55672(6) 0.47117(6) 0.0251(2) Uani 1 d . .
C1 C 0.2281(3) 0.2205(3) 0.2102(3) 0.0255(7) Uani 1 d . .
C2 C 0.4180(3) 0.2016(3) 0.2152(3) 0.0262(7) Uani 1 d . .
C3 C 0.2905(3) 0.1155(3) 0.3125(3) 0.0249(7) Uani 1 d . .
C4 C 0.2986(3) 0.1489(3) 0.2193(3) 0.0247(7) Uani 1 d . .
C5 C 0.2481(4) 0.0467(3) 0.1307(3) 0.0320(8) Uani 1 d . .
C6 C 0.1383(3) 0.3274(3) 0.4772(3) 0.0311(8) Uani 1 d . .
C7 C 0.0543(4) 0.2930(3) 0.5219(3) 0.0377(9) Uani 1 d . .
C8 C -0.0368(3) 0.2072(4) 0.4692(4) 0.0400(10) Uani 1 d . .
C9 C -0.0453(3) 0.1561(4) 0.3720(4) 0.0398(10) Uani 1 d . .
C10 C 0.0382(3) 0.1892(3) 0.3266(3) 0.0316(8) Uani 1 d . .
C11 C 0.1314(3) 0.2754(3) 0.3795(3) 0.0256(7) Uani 1 d . .
C12 C 0.1768(3) 0.5050(3) 0.3538(3) 0.0294(8) Uani 1 d . .
C13 C 0.1355(3) 0.5781(3) 0.3265(4) 0.0376(9) Uani 1 d . .
C14 C 0.1111(4) 0.5738(4) 0.2293(4) 0.0419(10) Uani 1 d . .
C15 C 0.1313(4) 0.4956(4) 0.1596(4) 0.0424(10) Uani 1 d . .
C16 C 0.1736(3) 0.4231(3) 0.1850(3) 0.0333(8) Uani 1 d . .
C17 C 0.1957(3) 0.4259(3) 0.2828(3) 0.0273(7) Uani 1 d . .
C18 C 0.4416(3) 0.5125(3) 0.2226(3) 0.0335(8) Uani 1 d . .
C19 C 0.4159(4) 0.5662(4) 0.1580(4) 0.0424(10) Uani 1 d . .
C20 C 0.3857(4) 0.5143(4) 0.0582(4) 0.0467(11) Uani 1 d . .
C21 C 0.3832(4) 0.4110(4) 0.0232(3) 0.0490(12) Uani 1 d . .
C22 C 0.4116(4) 0.3579(4) 0.0866(3) 0.0410(10) Uani 1 d . .
C23 C 0.4405(3) 0.4086(3) 0.1878(3) 0.0284(8) Uani 1 d . .
C24 C 0.6859(3) 0.4426(3) 0.2520(3) 0.0338(9) Uani 1 d . .
C25 C 0.7992(3) 0.4651(4) 0.2697(4) 0.0420(10) Uani 1 d . .
C26 C 0.8498(3) 0.4183(4) 0.3261(4) 0.0438(11) Uani 1 d . .
C27 C 0.7887(4) 0.3495(4) 0.3660(4) 0.0409(10) Uani 1 d . .
C28 C 0.6767(3) 0.3266(3) 0.3502(3) 0.0340(9) Uani 1 d . .
C29 C 0.6237(3) 0.3729(3) 0.2923(3) 0.0265(7) Uani 1 d . .
C30 C 0.5459(3) 0.2185(3) 0.5658(3) 0.0319(8) Uani 1 d . .
C31 C 0.6335(3) 0.1882(3) 0.5989(3) 0.0368(9) Uani 1 d . .
C32 C 0.6630(3) 0.1120(4) 0.5346(4) 0.0423(10) Uani 1 d . .
C33 C 0.6039(4) 0.0662(4) 0.4387(4) 0.0407(10) Uani 1 d . .
C34 C 0.5161(3) 0.0970(3) 0.4050(3) 0.0331(8) Uani 1 d . .
C35 C 0.4861(3) 0.1731(3) 0.4681(3) 0.0271(7) Uani 1 d . .
C36 C 0.3192(3) 0.2758(3) 0.6097(3) 0.0318(8) Uani 1 d . .
C37 C 0.2665(4) 0.2614(4) 0.6835(3) 0.0419(10) Uani 1 d . .
C38 C 0.1827(4) 0.1673(4) 0.6673(4) 0.0435(10) Uani 1 d . .
C39 C 0.1532(4) 0.0887(3) 0.5777(3) 0.0385(9) Uani 1 d . .
C40 C 0.2074(3) 0.1013(3) 0.5041(3) 0.0288(8) Uani 1 d . .
C41 C 0.2921(3) 0.1956(3) 0.5202(3) 0.0245(7) Uani 1 d . .
Co2 Co 0.01505(5) 0.20273(5) -0.13478(4) 0.03568(15) Uani 1 d . .
Cl2 Cl -0.10577(10) 0.14631(9) -0.27978(8) 0.0497(3) Uani 1 d . .
Cl3 Cl 0.08994(15) 0.0829(2) -0.10453(13) 0.0795(5) Uani 1 d . .
Cl4 Cl 0.12525(10) 0.36852(10) -0.10574(9) 0.0564(3) Uani 1 d . .
O1 O -0.0798(3) 0.2148(3) -0.0354(2) 0.0501(8) Uani 1 d . .
C50 C -0.0668(4) 0.1886(4) 0.0540(3) 0.0460(11) Uani 1 d . .
C51 C -0.1697(17) 0.2024(16) 0.0928(16) 0.082(6) Uani 0.50 d P 1
C51X C -0.1232(12) 0.2446(14) 0.1179(11) 0.057(4) Uani 0.50 d P 2
C52 C -0.2177(17) 0.2383(14) 0.0416(16) 0.064(5) Uani 0.50 d P 1
C52X C -0.1951(22) 0.2927(17) 0.0534(16) 0.086(7) Uani 0.50 d P 2
C53 C -0.1515(6) 0.2775(6) -0.0339(5) 0.070(2) Uani 1 d . .
O2 O 0.4833(7) -0.0291(8) 0.1499(9) 0.061(3) Uani 0.50 d P 1
C60 C 0.4851(18) -0.1293(16) 0.1502(17) 0.092(6) Uani 0.50 d P 1
C61 C 0.5951(14) -0.1346(13) 0.1666(11) 0.076(4) Uani 0.50 d P 1
C62 C 0.6648(16) -0.0047(19) 0.1700(20) 0.059(6) Uani 0.25 d P 2
C62X C 0.6222(18) -0.0655(18) 0.0950(17) 0.054(5) Uiso 0.25 d P 3
C63 C 0.5824(12) 0.0188(14) 0.1237(16) 0.082(5) Uani 0.50 d P 1
O3 O 0.6477(24) -0.0648(27) 0.1579(23) 0.107(9) Uiso 0.25 d P 4
C70 C 0.5387(31) -0.1680(26) 0.1146(26) 0.082(8) Uiso 0.25 d P 4
C71 C 0.4814(22) -0.1317(23) 0.1819(18) 0.035(5) Uiso 0.25 d P 4
C72 C 0.5045(20) -0.0244(20) 0.1824(16) 0.032(5) Uiso 0.25 d P 4
C73 C 0.6032(21) 0.0226(18) 0.1621(15) 0.034(5) Uiso 0.25 d P 4
H1A H 0.1570(36) 0.1798(33) 0.1888(30) 0.030(8) Uiso 1 d . .
H1B H 0.2453(34) 0.2550(33) 0.1615(31) 0.030(8) Uiso 1 d . .
H2A H 0.4651(33) 0.1688(31) 0.2463(29) 0.025(7) Uiso 1 d . .
H2B H 0.4189(32) 0.1895(31) 0.1527(31) 0.025(7) Uiso 1 d . .
H3A H 0.2168(34) 0.0958(30) 0.3166(29) 0.024(7) Uiso 1 d . .
H3B H 0.3070(32) 0.0571(33) 0.3076(29) 0.024(7) Uiso 1 d . .
H5A H 0.2889(38) 0.0047(37) 0.1311(33) 0.037(12) Uiso 1 d . .
H5B H 0.2409(38) 0.0651(36) 0.0709(36) 0.041(12) Uiso 1 d . .
H5C H 0.1703(39) 0.0027(36) 0.1324(33) 0.040(12) Uiso 1 d . .
H6 H 0.1981(37) 0.3806(35) 0.5124(32) 0.033(11) Uiso 1 d . .
H7 H 0.0636(41) 0.3288(40) 0.5880(38) 0.049(14) Uiso 1 d . .
H8 H -0.0902(42) 0.1823(40) 0.5048(37) 0.052(14) Uiso 1 d . .
H9 H -0.1058(45) 0.1013(43) 0.3347(39) 0.057(15) Uiso 1 d . .
H10 H 0.0304(38) 0.1527(37) 0.2602(36) 0.043(13) Uiso 1 d . .
H12 H 0.1920(33) 0.5067(32) 0.4152(32) 0.025(10) Uiso 1 d . .
H13 H 0.1250(38) 0.6268(37) 0.3694(34) 0.039(13) Uiso 1 d . .
H14 H 0.0828(36) 0.6238(35) 0.2127(32) 0.037(12) Uiso 1 d . .
H15 H 0.1161(42) 0.4935(40) 0.0934(39) 0.053(14) Uiso 1 d . .
H16 H 0.1874(35) 0.3718(35) 0.1387(33) 0.033(11) Uiso 1 d . .
H18 H 0.4563(36) 0.5473(35) 0.2954(34) 0.039(12) Uiso 1 d . .
H19 H 0.4176(41) 0.6326(42) 0.1836(36) 0.048(14) Uiso 1 d . .
H20 H 0.3642(44) 0.5515(42) 0.0118(40) 0.061(16) Uiso 1 d . .
H21 H 0.3600(45) 0.3725(43) -0.0452(43) 0.062(16) Uiso 1 d . .
H22 H 0.4024(43) 0.2830(43) 0.0583(38) 0.056(15) Uiso 1 d . .
H24 H 0.6515(37) 0.4783(36) 0.2108(34) 0.039(12) Uiso 1 d . .
H25 H 0.8399(37) 0.5148(36) 0.2423(33) 0.039(12) Uiso 1 d . .
H26 H 0.9242(50) 0.4336(46) 0.3383(42) 0.070(17) Uiso 1 d . .
H27 H 0.8187(36) 0.3224(34) 0.4025(32) 0.031(11) Uiso 1 d . .
H28 H 0.6362(37) 0.2841(35) 0.3807(32) 0.036(12) Uiso 1 d . .
H30 H 0.5276(32) 0.2678(32) 0.6081(30) 0.024(10) Uiso 1 d . .
H31 H 0.6763(37) 0.2224(35) 0.6729(34) 0.040(12) Uiso 1 d . .
H32 H 0.7279(38) 0.0963(35) 0.5590(33) 0.039(12) Uiso 1 d . .
H33 H 0.6262(42) 0.0148(41) 0.3961(38) 0.054(15) Uiso 1 d . .
H34 H 0.4781(35) 0.0632(33) 0.3351(33) 0.032(11) Uiso 1 d . .
H36 H 0.3702(37) 0.3415(36) 0.6172(32) 0.035(11) Uiso 1 d . .
H37 H 0.2882(39) 0.3205(39) 0.7432(37) 0.045(13) Uiso 1 d . .
H38 H 0.1451(39) 0.1589(37) 0.7171(35) 0.043(13) Uiso 1 d . .
H39 H 0.0942(41) 0.0244(39) 0.5645(35) 0.048(14) Uiso 1 d . .
H40 H 0.1872(34) 0.0476(33) 0.4443(31) 0.029(11) Uiso 1 d . .
H50A H 0.0005(51) 0.2190(48) 0.0888(44) 0.067(9) Uiso 1 d . .
H50B H -0.0770(48) 0.1130(50) 0.0364(42) 0.067(9) Uiso 1 d . .
H53A H -0.2069(50) 0.2564(47) -0.0965(46) 0.067(9) Uiso 1 d . .
H53B H -0.1124(49) 0.3470(50) -0.0371(44) 0.067(9) Uiso 1 d . .
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'
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'
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
P1 Co1 P3 86.47(4) . . ?
P1 Co1 Cl1 173.53(4) . 2_666 ?
P3 Co1 Cl1 93.90(4) . 2_666 ?
P1 Co1 P2 88.95(4) . . ?
P3 Co1 P2 96.58(4) . . ?
Cl1 Co1 P2 97.41(4) 2_666 . ?
P1 Co1 Cl1 95.14(4) . . ?
P3 Co1 Cl1 153.19(4) . . ?
Cl1 Co1 Cl1 81.63(4) 2_666 . ?
P2 Co1 Cl1 110.19(4) . . ?
C11 P1 C17 100.0(2) . . ?
C11 P1 C1 106.5(2) . . ?
C17 P1 C1 105.4(2) . . ?
C11 P1 Co1 115.50(12) . . ?
C17 P1 Co1 117.72(11) . . ?
C1 P1 Co1 110.43(12) . . ?
C23 P2 C29 103.6(2) . . ?
C23 P2 C2 106.0(2) . . ?
C29 P2 C2 103.6(2) . . ?
C23 P2 Co1 116.87(13) . . ?
C29 P2 Co1 118.15(12) . . ?
C2 P2 Co1 107.36(12) . . ?
C41 P3 C3 106.2(2) . . ?
C41 P3 C35 100.8(2) . . ?
C3 P3 C35 105.3(2) . . ?
C41 P3 Co1 114.22(12) . . ?
C3 P3 Co1 111.79(13) . . ?
C35 P3 Co1 117.29(11) . . ?
Co1 Cl1 Co1 98.37(4) 2_666 . ?
C4 C1 P1 115.6(2) . . ?
C4 C1 H1A 109.0(26) . . ?
P1 C1 H1A 108.2(26) . . ?
C4 C1 H1B 110.5(25) . . ?
P1 C1 H1B 106.4(24) . . ?
H1A C1 H1B 106.6(36) . . ?
C4 C2 P2 115.5(2) . . ?
C4 C2 H2A 108.5(23) . . ?
P2 C2 H2A 106.7(23) . . ?
C4 C2 H2B 106.9(26) . . ?
P2 C2 H2B 108.6(26) . . ?
H2A C2 H2B 110.6(34) . . ?
C4 C3 P3 116.0(2) . . ?
C4 C3 H3A 108.9(24) . . ?
P3 C3 H3A 107.2(24) . . ?
C4 C3 H3B 111.2(26) . . ?
P3 C3 H3B 109.2(26) . . ?
H3A C3 H3B 103.6(34) . . ?
C1 C4 C5 107.0(3) . . ?
C1 C4 C2 111.8(3) . . ?
C5 C4 C2 107.9(3) . . ?
C1 C4 C3 109.9(3) . . ?
C5 C4 C3 106.9(3) . . ?
C2 C4 C3 113.0(3) . . ?
C4 C5 H5A 109.9(29) . . ?
C4 C5 H5B 109.5(28) . . ?
H5A C5 H5B 111.9(40) . . ?
C4 C5 H5C 112.3(25) . . ?
H5A C5 H5C 106.2(38) . . ?
H5B C5 H5C 107.0(37) . . ?
C11 C6 C7 120.5(4) . . ?
C11 C6 H6 120.0(28) . . ?
C7 C6 H6 119.3(28) . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7 122.6(31) . . ?
C6 C7 H7 117.5(32) . . ?
C7 C8 C9 120.1(4) . . ?
C7 C8 H8 117.0(30) . . ?
C9 C8 H8 122.8(31) . . ?
C8 C9 C10 120.6(4) . . ?
C8 C9 H9 121.9(34) . . ?
C10 C9 H9 117.5(34) . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 118.9(29) . . ?
C11 C10 H10 121.2(29) . . ?
C6 C11 C10 119.0(3) . . ?
C6 C11 P1 118.6(3) . . ?
C10 C11 P1 122.3(3) . . ?
C13 C12 C17 119.9(4) . . ?
C13 C12 H12 121.8(27) . . ?
C17 C12 H12 118.3(27) . . ?
C12 C13 C14 121.2(4) . . ?
C12 C13 H13 120.2(32) . . ?
C14 C13 H13 118.6(32) . . ?
C13 C14 C15 118.4(4) . . ?
C13 C14 H14 119.5(28) . . ?
C15 C14 H14 122.1(28) . . ?
C16 C15 C14 121.6(4) . . ?
C16 C15 H15 119.9(31) . . ?
C14 C15 H15 118.5(31) . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 H16 121.4(28) . . ?
C17 C16 H16 118.6(27) . . ?
C12 C17 C16 119.0(4) . . ?
C12 C17 P1 117.5(3) . . ?
C16 C17 P1 123.5(3) . . ?
C23 C18 C19 120.8(4) . . ?
C23 C18 H18 118.9(26) . . ?
C19 C18 H18 120.2(26) . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 122.5(33) . . ?
C18 C19 H19 117.7(33) . . ?
C21 C20 C19 119.7(4) . . ?
C21 C20 H20 120.2(31) . . ?
C19 C20 H20 120.0(31) . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 121.4(33) . . ?
C22 C21 H21 117.6(34) . . ?
C21 C22 C23 120.1(4) . . ?
C21 C22 H22 117.5(31) . . ?
C23 C22 H22 122.0(31) . . ?
C18 C23 C22 118.6(4) . . ?
C18 C23 P2 117.5(3) . . ?
C22 C23 P2 123.9(3) . . ?
C29 C24 C25 120.0(4) . . ?
C29 C24 H24 121.5(26) . . ?
C25 C24 H24 118.5(26) . . ?
C26 C25 C24 120.5(4) . . ?
C26 C25 H25 121.6(28) . . ?
C24 C25 H25 118.0(28) . . ?
C27 C26 C25 119.7(4) . . ?
C27 C26 H26 119.8(37) . . ?
C25 C26 H26 120.5(37) . . ?
C26 C27 C28 120.9(4) . . ?
C26 C27 H27 120.8(31) . . ?
C28 C27 H27 118.3(31) . . ?
C27 C28 C29 120.2(4) . . ?
C27 C28 H28 120.8(28) . . ?
C29 C28 H28 118.9(28) . . ?
C24 C29 C28 118.8(3) . . ?
C24 C29 P2 122.3(3) . . ?
C28 C29 P2 118.8(3) . . ?
C31 C30 C35 120.8(4) . . ?
C31 C30 H30 119.1(26) . . ?
C35 C30 H30 120.1(26) . . ?
C30 C31 C32 119.9(4) . . ?
C30 C31 H31 119.4(25) . . ?
C32 C31 H31 120.7(25) . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 122.6(27) . . ?
C31 C32 H32 117.7(27) . . ?
C32 C33 C34 120.6(4) . . ?
C32 C33 H33 117.9(32) . . ?
C34 C33 H33 121.5(32) . . ?
C35 C34 C33 120.4(4) . . ?
C35 C34 H34 122.4(25) . . ?
C33 C34 H34 117.2(25) . . ?
C34 C35 C30 118.6(4) . . ?
C34 C35 P3 122.9(3) . . ?
C30 C35 P3 118.5(3) . . ?
C37 C36 C41 120.9(4) . . ?
C37 C36 H36 120.5(27) . . ?
C41 C36 H36 118.4(27) . . ?
C36 C37 C38 119.8(4) . . ?
C36 C37 H37 116.8(29) . . ?
C38 C37 H37 123.3(29) . . ?
C39 C38 C37 119.5(4) . . ?
C39 C38 H38 121.1(29) . . ?
C37 C38 H38 119.4(29) . . ?
C38 C39 C40 121.2(4) . . ?
C38 C39 H39 120.6(29) . . ?
C40 C39 H39 118.2(29) . . ?
C39 C40 C41 119.5(4) . . ?
C39 C40 H40 120.3(26) . . ?
C41 C40 H40 120.2(26) . . ?
C36 C41 C40 119.1(3) . . ?
C36 C41 P3 118.6(3) . . ?
C40 C41 P3 122.3(3) . . ?
O1 Co2 Cl4 105.13(11) . . ?
O1 Co2 Cl3 102.40(10) . . ?
Cl4 Co2 Cl3 118.40(7) . . ?
O1 Co2 Cl2 103.52(11) . . ?
Cl4 Co2 Cl2 110.53(5) . . ?
Cl3 Co2 Cl2 114.82(7) . . ?
C50 O1 C53 109.6(4) . . ?
C50 O1 Co2 126.7(3) . . ?
C53 O1 Co2 121.9(3) . . ?
O1 C50 C51X 107.5(7) . . ?
O1 C50 C51 103.3(10) . . ?
O1 C50 H50A 111.1(39) . . ?
C51X C50 H50A 100.1(40) . . ?
C51 C50 H50A 124.1(40) . . ?
O1 C50 H50B 107.5(34) . . ?
C51X C50 H50B 125.8(35) . . ?
C51 C50 H50B 105.7(35) . . ?
H50A C50 H50B 104.2(51) . . ?
C52 C51 C50 108.9(16) . . ?
C50 C51X C52X 107.8(12) . . ?
C51 C52 C53 113.3(15) . . ?
C53 C52X C51X 100.5(14) . . ?
O1 C53 C52X 113.0(10) . . ?
O1 C53 C52 98.5(8) . . ?
O1 C53 H53A 114.4(35) . . ?
C52X C53 H53A 114.6(36) . . ?
C52 C53 H53A 105.8(36) . . ?
O1 C53 H53B 109.9(36) . . ?
C52X C53 H53B 108.1(37) . . ?
C52 C53 H53B 133.6(37) . . ?
H53A C53 H53B 95.2(47) . . ?
C60 O2 C63 105.6(12) . . ?
O2 C60 C61 112.4(15) . . ?
C73 O3 C70 102.3(23) . . ?
C71 C70 O3 95.7(26) . . ?
C70 C71 C72 100.6(24) . . ?
C73 C72 C71 117.0(23) . . ?
C72 C73 O3 97.3(21) . . ?
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 P1 2.2229(10) . ?
Co1 P3 2.2375(10) . ?
Co1 Cl1 2.2905(10) 2_666 ?
Co1 P2 2.2923(10) . ?
Co1 Cl1 2.2941(9) . ?
P1 C11 1.835(4) . ?
P1 C17 1.835(4) . ?
P1 C1 1.838(4) . ?
P2 C23 1.826(4) . ?
P2 C29 1.831(4) . ?
P2 C2 1.838(4) . ?
P3 C41 1.822(4) . ?
P3 C3 1.834(4) . ?
P3 C35 1.840(4) . ?
Cl1 Co1 2.2905(10) 2_666 ?
C1 C4 1.540(5) . ?
C1 H1A 0.90(4) . ?
C1 H1B 0.97(4) . ?
C2 C4 1.546(5) . ?
C2 H2A 0.98(4) . ?
C2 H2B 0.88(4) . ?
C3 C4 1.548(5) . ?
C3 H3A 0.94(4) . ?
C3 H3B 0.88(4) . ?
C4 C5 1.541(5) . ?
C5 H5A 0.89(5) . ?
C5 H5B 0.96(5) . ?
C5 H5C 1.04(5) . ?
C6 C11 1.389(5) . ?
C6 C7 1.391(5) . ?
C6 H6 0.89(5) . ?
C7 C8 1.375(6) . ?
C7 H7 0.93(5) . ?
C8 C9 1.376(7) . ?
C8 H8 0.97(5) . ?
C9 C10 1.387(6) . ?
C9 H9 0.91(6) . ?
C10 C11 1.393(5) . ?
C10 H10 0.94(5) . ?
C12 C13 1.382(6) . ?
C12 C17 1.396(5) . ?
C12 H12 0.88(4) . ?
C13 C14 1.384(7) . ?
C13 H13 0.85(5) . ?
C14 C15 1.385(7) . ?
C14 H14 0.93(5) . ?
C15 C16 1.370(6) . ?
C15 H15 0.94(5) . ?
C16 C17 1.396(6) . ?
C16 H16 0.92(4) . ?
C18 C23 1.385(6) . ?
C18 C19 1.397(6) . ?
C18 H18 1.00(5) . ?
C19 C20 1.379(7) . ?
C19 H19 0.89(5) . ?
C20 C21 1.371(7) . ?
C20 H20 1.00(5) . ?
C21 C22 1.388(6) . ?
C21 H21 0.95(6) . ?
C22 C23 1.397(6) . ?
C22 H22 0.97(5) . ?
C24 C29 1.390(5) . ?
C24 C25 1.395(6) . ?
C24 H24 1.00(5) . ?
C25 C26 1.371(7) . ?
C25 H25 0.96(5) . ?
C26 C27 1.371(7) . ?
C26 H26 0.91(6) . ?
C27 C28 1.380(6) . ?
C27 H27 0.83(4) . ?
C28 C29 1.395(6) . ?
C28 H28 0.92(5) . ?
C30 C31 1.387(5) . ?
C30 C35 1.401(5) . ?
C30 H30 0.90(4) . ?
C31 C32 1.392(7) . ?
C31 H31 1.05(5) . ?
C32 C33 1.377(7) . ?
C32 H32 0.97(5) . ?
C33 C34 1.395(6) . ?
C33 H33 0.95(5) . ?
C34 C35 1.387(5) . ?
C34 H34 0.99(4) . ?
C36 C37 1.383(6) . ?
C36 C41 1.393(5) . ?
C36 H36 0.93(5) . ?
C37 C38 1.388(7) . ?
C37 H37 0.96(5) . ?
C38 C39 1.380(7) . ?
C38 H38 0.94(5) . ?
C39 C40 1.387(6) . ?
C39 H39 0.95(5) . ?
C40 C41 1.394(5) . ?
C40 H40 0.93(4) . ?
Co2 O1 2.038(3) . ?
Co2 Cl4 2.2343(14) . ?
Co2 Cl3 2.2424(14) . ?
Co2 Cl2 2.2438(13) . ?
O1 C50 1.436(5) . ?
O1 C53 1.436(6) . ?
C50 C51X 1.46(2) . ?
C50 C51 1.57(2) . ?
C50 H50A 0.87(6) . ?
C50 H50B 0.97(6) . ?
C51 C52 1.19(3) . ?
C51X C52X 1.62(3) . ?
C52 C53 1.60(2) . ?
C52X C53 1.45(2) . ?
C53 H53A 0.99(6) . ?
C53 H53B 0.97(6) . ?
O2 C60 1.39(2) . ?
O2 C63 1.44(2) . ?
C60 C61 1.45(3) . ?
O3 C73 1.47(4) . ?
O3 C70 1.61(4) . ?
C70 C71 1.39(4) . ?
C71 C72 1.43(4) . ?
C72 C73 1.39(4) . ?
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
P3 Co1 P1 C11 57.05(13) . . . . ?
Cl1 Co1 P1 C11 -36.4(4) 2_666 . . . ?
P2 Co1 P1 C11 153.70(13) . . . . ?
Cl1 Co1 P1 C11 -96.12(13) . . . . ?
P3 Co1 P1 C17 174.99(14) . . . . ?
Cl1 Co1 P1 C17 81.5(4) 2_666 . . . ?
P2 Co1 P1 C17 -88.35(14) . . . . ?
Cl1 Co1 P1 C17 21.83(14) . . . . ?
P3 Co1 P1 C1 -63.90(14) . . . . ?
Cl1 Co1 P1 C1 -157.3(3) 2_666 . . . ?
P2 Co1 P1 C1 32.76(14) . . . . ?
Cl1 Co1 P1 C1 142.94(14) . . . . ?
P1 Co1 P2 C23 54.47(14) . . . . ?
P3 Co1 P2 C23 140.80(14) . . . . ?
Cl1 Co1 P2 C23 -124.39(14) 2_666 . . . ?
Cl1 Co1 P2 C23 -40.62(14) . . . . ?
P1 Co1 P2 C29 179.19(14) . . . . ?
P3 Co1 P2 C29 -94.48(14) . . . . ?
Cl1 Co1 P2 C29 0.33(14) 2_666 . . . ?
Cl1 Co1 P2 C29 84.10(14) . . . . ?
P1 Co1 P2 C2 -64.34(14) . . . . ?
P3 Co1 P2 C2 21.99(14) . . . . ?
Cl1 Co1 P2 C2 116.81(14) 2_666 . . . ?
Cl1 Co1 P2 C2 -159.43(13) . . . . ?
P1 Co1 P3 C41 -81.47(13) . . . . ?
Cl1 Co1 P3 C41 92.06(13) 2_666 . . . ?
P2 Co1 P3 C41 -170.01(13) . . . . ?
Cl1 Co1 P3 C41 12.9(2) . . . . ?
P1 Co1 P3 C3 39.20(13) . . . . ?
Cl1 Co1 P3 C3 -147.28(13) 2_666 . . . ?
P2 Co1 P3 C3 -49.34(14) . . . . ?
Cl1 Co1 P3 C3 133.61(14) . . . . ?
P1 Co1 P3 C35 161.00(14) . . . . ?
Cl1 Co1 P3 C35 -25.48(14) 2_666 . . . ?
P2 Co1 P3 C35 72.46(14) . . . . ?
Cl1 Co1 P3 C35 -104.6(2) . . . . ?
P1 Co1 Cl1 Co1 174.36(4) . . . 2_666 ?
P3 Co1 Cl1 Co1 82.01(8) . . . 2_666 ?
Cl1 Co1 Cl1 Co1 0.0 2_666 . . 2_666 ?
P2 Co1 Cl1 Co1 -94.87(4) . . . 2_666 ?
C11 P1 C1 C4 -95.7(3) . . . . ?
C17 P1 C1 C4 158.6(3) . . . . ?
Co1 P1 C1 C4 30.5(3) . . . . ?
C23 P2 C2 C4 -88.4(3) . . . . ?
C29 P2 C2 C4 163.0(3) . . . . ?
Co1 P2 C2 C4 37.2(3) . . . . ?
C41 P3 C3 C4 146.7(3) . . . . ?
C35 P3 C3 C4 -107.0(3) . . . . ?
Co1 P3 C3 C4 21.5(3) . . . . ?
P1 C1 C4 C5 161.7(3) . . . . ?
P1 C1 C4 C2 -80.4(3) . . . . ?
P1 C1 C4 C3 46.0(4) . . . . ?
P2 C2 C4 C1 38.2(4) . . . . ?
P2 C2 C4 C5 155.6(3) . . . . ?
P2 C2 C4 C3 -86.4(3) . . . . ?
P3 C3 C4 C1 -77.0(3) . . . . ?
P3 C3 C4 C5 167.2(3) . . . . ?
P3 C3 C4 C2 48.7(4) . . . . ?
C11 C6 C7 C8 -0.4(6) . . . . ?
C6 C7 C8 C9 -0.6(7) . . . . ?
C7 C8 C9 C10 1.0(7) . . . . ?
C8 C9 C10 C11 -0.4(6) . . . . ?
C7 C6 C11 C10 1.0(6) . . . . ?
C7 C6 C11 P1 178.1(3) . . . . ?
C9 C10 C11 C6 -0.6(6) . . . . ?
C9 C10 C11 P1 -177.6(3) . . . . ?
C17 P1 C11 C6 -86.7(3) . . . . ?
C1 P1 C11 C6 163.8(3) . . . . ?
Co1 P1 C11 C6 40.8(3) . . . . ?
C17 P1 C11 C10 90.3(3) . . . . ?
C1 P1 C11 C10 -19.2(4) . . . . ?
Co1 P1 C11 C10 -142.3(3) . . . . ?
C17 C12 C13 C14 0.8(6) . . . . ?
C12 C13 C14 C15 -1.5(6) . . . . ?
C13 C14 C15 C16 0.6(7) . . . . ?
C14 C15 C16 C17 1.0(7) . . . . ?
C13 C12 C17 C16 0.8(5) . . . . ?
C13 C12 C17 P1 -176.4(3) . . . . ?
C15 C16 C17 C12 -1.7(6) . . . . ?
C15 C16 C17 P1 175.4(3) . . . . ?
C11 P1 C17 C12 56.8(3) . . . . ?
C1 P1 C17 C12 167.2(3) . . . . ?
Co1 P1 C17 C12 -69.1(3) . . . . ?
C11 P1 C17 C16 -120.3(3) . . . . ?
C1 P1 C17 C16 -9.9(4) . . . . ?
Co1 P1 C17 C16 113.8(3) . . . . ?
C23 C18 C19 C20 2.1(7) . . . . ?
C18 C19 C20 C21 -1.3(7) . . . . ?
C19 C20 C21 C22 -0.6(8) . . . . ?
C20 C21 C22 C23 1.7(7) . . . . ?
C19 C18 C23 C22 -0.9(6) . . . . ?
C19 C18 C23 P2 179.7(3) . . . . ?
C21 C22 C23 C18 -1.0(6) . . . . ?
C21 C22 C23 P2 178.4(4) . . . . ?
C29 P2 C23 C18 -92.2(3) . . . . ?
C2 P2 C23 C18 159.1(3) . . . . ?
Co1 P2 C23 C18 39.6(3) . . . . ?
C29 P2 C23 C22 88.4(4) . . . . ?
C2 P2 C23 C22 -20.3(4) . . . . ?
Co1 P2 C23 C22 -139.8(3) . . . . ?
C29 C24 C25 C26 0.5(6) . . . . ?
C24 C25 C26 C27 -0.4(7) . . . . ?
C25 C26 C27 C28 -0.1(7) . . . . ?
C26 C27 C28 C29 0.6(7) . . . . ?
C25 C24 C29 C28 0.0(6) . . . . ?
C25 C24 C29 P2 176.3(3) . . . . ?
C27 C28 C29 C24 -0.5(6) . . . . ?
C27 C28 C29 P2 -177.0(3) . . . . ?
C23 P2 C29 C24 9.8(4) . . . . ?
C2 P2 C29 C24 120.2(3) . . . . ?
Co1 P2 C29 C24 -121.3(3) . . . . ?
C23 P2 C29 C28 -173.9(3) . . . . ?
C2 P2 C29 C28 -63.5(3) . . . . ?
Co1 P2 C29 C28 55.0(3) . . . . ?
C35 C30 C31 C32 0.2(6) . . . . ?
C30 C31 C32 C33 -0.9(6) . . . . ?
C31 C32 C33 C34 1.3(7) . . . . ?
C32 C33 C34 C35 -1.0(6) . . . . ?
C33 C34 C35 C30 0.3(6) . . . . ?
C33 C34 C35 P3 -179.5(3) . . . . ?
C31 C30 C35 C34 0.1(6) . . . . ?
C31 C30 C35 P3 179.9(3) . . . . ?
C41 P3 C35 C34 126.3(3) . . . . ?
C3 P3 C35 C34 16.0(4) . . . . ?
Co1 P3 C35 C34 -109.1(3) . . . . ?
C41 P3 C35 C30 -53.5(3) . . . . ?
C3 P3 C35 C30 -163.8(3) . . . . ?
Co1 P3 C35 C30 71.1(3) . . . . ?
C41 C36 C37 C38 -2.2(7) . . . . ?
C36 C37 C38 C39 0.2(7) . . . . ?
C37 C38 C39 C40 1.4(7) . . . . ?
C38 C39 C40 C41 -1.0(6) . . . . ?
C37 C36 C41 C40 2.6(6) . . . . ?
C37 C36 C41 P3 -176.2(3) . . . . ?
C39 C40 C41 C36 -0.9(6) . . . . ?
C39 C40 C41 P3 177.8(3) . . . . ?
C3 P3 C41 C36 -164.5(3) . . . . ?
C35 P3 C41 C36 85.9(3) . . . . ?
Co1 P3 C41 C36 -40.8(3) . . . . ?
C3 P3 C41 C40 16.8(4) . . . . ?
C35 P3 C41 C40 -92.9(3) . . . . ?
Co1 P3 C41 C40 140.5(3) . . . . ?
Cl4 Co2 O1 C50 -102.0(4) . . . . ?
Cl3 Co2 O1 C50 22.3(4) . . . . ?
Cl2 Co2 O1 C50 142.0(4) . . . . ?
Cl4 Co2 O1 C53 61.1(5) . . . . ?
Cl3 Co2 O1 C53 -174.6(5) . . . . ?
Cl2 Co2 O1 C53 -54.9(5) . . . . ?
C53 O1 C50 C51X -5.4(9) . . . . ?
Co2 O1 C50 C51X 159.4(7) . . . . ?
C53 O1 C50 C51 21.1(9) . . . . ?
Co2 O1 C50 C51 -174.2(7) . . . . ?
O1 C50 C51 C52 -6.2(18) . . . . ?
C51X C50 C51 C52 96.6(37) . . . . ?
O1 C50 C51X C52X 10.8(15) . . . . ?
C51 C50 C51X C52X -73.6(30) . . . . ?
C50 C51 C52 C53 -9.8(22) . . . . ?
C50 C51X C52X C53 -11.8(19) . . . . ?
C50 O1 C53 C52X -2.9(13) . . . . ?
Co2 O1 C53 C52X -168.6(12) . . . . ?
C50 O1 C53 C52 -24.7(9) . . . . ?
Co2 O1 C53 C52 169.6(8) . . . . ?
C51X C52X C53 O1 8.9(18) . . . . ?
C51X C52X C53 C52 67.5(32) . . . . ?
C51 C52 C53 O1 22.0(19) . . . . ?
C51 C52 C53 C52X -105.4(47) . . . . ?
C63 O2 C60 C61 24.5(22) . . . . ?
C73 O3 C70 C71 -51.2(28) . . . . ?
O3 C70 C71 C72 44.3(27) . . . . ?
C70 C71 C72 C73 -29.0(30) . . . . ?
C71 C72 C73 O3 -5.5(26) . . . . ?
C70 O3 C73 C72 32.8(25) . . . . ?
