#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:38:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179339 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/36/4323684.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_4323684
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            'C42 H39 Cl6 Co2 O0 P3'
_chemical_formula_weight         967.20
_chemical_name_common            'compound 6'
_chemical_name_systematic
;
       
 ?
       
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.768(2)
_cell_length_b                   19.657(2)
_cell_length_c                   16.983(2)
_cell_measurement_temperature    200(2)
_cell_volume                     4259.5(9)
_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  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7017
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.298
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.010
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.063
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_obs          0.0507
_refine_ls_shift/esd_max         -0.158
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0644P)²+7.7308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1378
_refine_ls_wR_factor_obs         0.1178
_reflns_number_observed          4888
_reflns_number_total             6687
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9705352_07.cif
_cod_data_source_block           kapi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0644P)^2^+7.7308P] 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^)+(0.0644P)^2^+7.7308P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323684
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.17281(5) 0.24791(3) 0.20452(4) 0.0174(2) Uani 1 d . .
Co2 Co 0.30158(5) 0.34180(4) 0.34246(4) 0.0243(2) Uani 1 d . .
Cl1 Cl 0.21498(11) 0.23794(7) 0.33669(7) 0.0297(3) Uani 1 d . .
Cl2 Cl 0.22384(11) 0.36012(6) 0.21863(8) 0.0306(3) Uani 1 d . .
Cl3 Cl 0.47271(10) 0.32873(8) 0.32931(8) 0.0347(3) Uani 1 d . .
Cl4 Cl 0.26064(13) 0.41207(9) 0.43830(10) 0.0517(5) Uani 1 d . .
P1 P 0.11965(10) 0.27246(6) 0.08305(8) 0.0190(3) Uani 1 d . .
P3 P 0.04102(10) 0.17164(7) 0.20911(8) 0.0217(3) Uani 1 d . .
P2 P 0.28541(9) 0.16871(7) 0.15966(8) 0.0186(3) Uani 1 d . .
C1 C 0.1228(4) 0.1987(2) 0.0179(3) 0.0235(12) Uani 1 d . .
H1A H 0.0684(4) 0.2042(2) -0.0230(3) 0.028(6) Uiso 1 calc R .
H1B H 0.1896(4) 0.1984(2) -0.0076(3) 0.028(6) Uiso 1 calc R .
C2 C 0.2111(4) 0.1055(3) 0.0999(3) 0.0235(12) Uani 1 d . .
H2A H 0.2569(4) 0.0880(3) 0.0603(3) 0.028(6) Uiso 1 calc R .
H2B H 0.1941(4) 0.0678(3) 0.1340(3) 0.028(6) Uiso 1 calc R .
C3 C 0.0132(4) 0.1336(3) 0.1117(3) 0.0262(12) Uani 1 d . .
H3A H -0.0132(4) 0.0878(3) 0.1191(3) 0.028(6) Uiso 1 calc R .
H3B H -0.0421(4) 0.1597(3) 0.0851(3) 0.028(6) Uiso 1 calc R .
C4 C 0.1079(4) 0.1300(3) 0.0573(3) 0.0228(11) Uani 1 d . .
C5 C 0.0826(4) 0.0764(3) -0.0065(3) 0.0316(13) Uani 1 d . .
H5A H 0.0134(10) 0.0842(9) -0.0287(13) 0.025(8) Uiso 1 calc R .
H5B H 0.0860(23) 0.0318(3) 0.0166(5) 0.025(8) Uiso 1 calc R .
H5C H 0.1326(14) 0.0797(10) -0.0471(9) 0.025(8) Uiso 1 calc R .
C6 C 0.1539(4) 0.4058(3) 0.0351(3) 0.0261(12) Uani 1 d . .
H6 H 0.1019(4) 0.4164(3) 0.0699(3) 0.047(3) Uiso 1 calc R .
C7 C 0.1975(4) 0.4570(3) -0.0087(3) 0.0304(13) Uani 1 d . .
H7 H 0.1762(4) 0.5018(3) -0.0022(3) 0.047(3) Uiso 1 calc R .
C8 C 0.2727(4) 0.4416(3) -0.0618(3) 0.0352(14) Uani 1 d . .
H8 H 0.3011(4) 0.4757(3) -0.0925(3) 0.047(3) Uiso 1 calc R .
C9 C 0.3051(5) 0.3761(3) -0.0692(3) 0.0353(14) Uani 1 d . .
H9 H 0.3556(5) 0.3658(3) -0.1055(3) 0.047(3) Uiso 1 calc R .
C10 C 0.2646(4) 0.3245(3) -0.0241(3) 0.0285(12) Uani 1 d . .
H10 H 0.2897(4) 0.2803(3) -0.0286(3) 0.047(3) Uiso 1 calc R .
C11 C 0.1865(4) 0.3389(2) 0.0279(3) 0.0188(11) Uani 1 d . .
C12 C -0.0462(4) 0.3426(2) 0.1448(3) 0.0226(11) Uani 1 d . .
H12 H -0.0027(4) 0.3451(2) 0.1899(3) 0.047(3) Uiso 1 calc R .
C13 C -0.1430(4) 0.3746(3) 0.1429(3) 0.0265(12) Uani 1 d . .
H13 H -0.1650(4) 0.3982(3) 0.1868(3) 0.047(3) Uiso 1 calc R .
C14 C -0.2067(4) 0.3714(3) 0.0754(3) 0.0309(13) Uani 1 d . .
H14 H -0.2720(4) 0.3923(3) 0.0742(3) 0.047(3) Uiso 1 calc R .
C15 C -0.1739(4) 0.3373(3) 0.0101(3) 0.0337(14) Uani 1 d . .
H15 H -0.2164(4) 0.3365(3) -0.0356(3) 0.047(3) Uiso 1 calc R .
C16 C -0.0782(4) 0.3042(3) 0.0119(3) 0.0268(12) Uani 1 d . .
H16 H -0.0570(4) 0.2805(3) -0.0321(3) 0.047(3) Uiso 1 calc R .
C17 C -0.0140(4) 0.3066(2) 0.0795(3) 0.0178(11) Uani 1 d . .
C18 C 0.4303(4) 0.2635(3) 0.1140(3) 0.0292(13) Uani 1 d . .
H18 H 0.3983(4) 0.2914(3) 0.1502(3) 0.047(3) Uiso 1 calc R .
C19 C 0.5171(5) 0.2866(3) 0.0760(4) 0.042(2) Uani 1 d . .
H19 H 0.5433(5) 0.3299(3) 0.0869(4) 0.047(3) Uiso 1 calc R .
C20 C 0.5645(5) 0.2466(4) 0.0227(4) 0.048(2) Uani 1 d . .
H20 H 0.6232(5) 0.2623(4) -0.0026(4) 0.047(3) Uiso 1 calc R .
C21 C 0.5259(5) 0.1830(4) 0.0062(4) 0.050(2) Uani 1 d . .
H21 H 0.5577(5) 0.1557(4) -0.0307(4) 0.047(3) Uiso 1 calc R .
C22 C 0.4392(4) 0.1595(3) 0.0448(4) 0.0371(14) Uani 1 d . .
H22 H 0.4135(4) 0.1160(3) 0.0341(4) 0.047(3) Uiso 1 calc R .
C23 C 0.3908(4) 0.1998(3) 0.0988(3) 0.0205(11) Uani 1 d . .
C24 C 0.4407(4) 0.1505(3) 0.2754(4) 0.0359(14) Uani 1 d . .
H24 H 0.4479(4) 0.1974(3) 0.2709(4) 0.047(3) Uiso 1 calc R .
C25 C 0.5065(4) 0.1157(3) 0.3272(3) 0.0360(14) Uani 1 d . .
H25 H 0.5563(4) 0.1393(3) 0.3578(3) 0.047(3) Uiso 1 calc R .
C26 C 0.4991(5) 0.0473(3) 0.3339(4) 0.050(2) Uani 1 d . .
H26 H 0.5434(5) 0.0235(3) 0.3687(4) 0.047(3) Uiso 1 calc R .
C27 C 0.4261(7) 0.0144(4) 0.2889(6) 0.092(4) Uani 1 d . .
H27 H 0.4216(7) -0.0326(4) 0.2929(6) 0.047(3) Uiso 1 calc R .
C28 C 0.3573(6) 0.0481(4) 0.2369(5) 0.070(3) Uani 1 d . .
H28 H 0.3072(6) 0.0240(4) 0.2071(5) 0.047(3) Uiso 1 calc R .
C29 C 0.3648(4) 0.1180(3) 0.2303(3) 0.0233(12) Uani 1 d . .
C30 C 0.0631(5) 0.1106(3) 0.3581(4) 0.042(2) Uani 1 d . .
H30 H 0.0625(5) 0.1550(3) 0.3770(4) 0.047(3) Uiso 1 calc R .
C31 C 0.0711(5) 0.0565(3) 0.4108(4) 0.049(2) Uani 1 d . .
H31 H 0.0759(5) 0.0647(3) 0.4647(4) 0.047(3) Uiso 1 calc R .
C32 C 0.0722(5) -0.0104(3) 0.3826(4) 0.047(2) Uani 1 d . .
H32 H 0.0793(5) -0.0467(3) 0.4175(4) 0.047(3) Uiso 1 calc R .
C33 C 0.0630(5) -0.0213(3) 0.3065(4) 0.049(2) Uani 1 d . .
H33 H 0.0614(5) -0.0659(3) 0.2882(4) 0.047(3) Uiso 1 calc R .
C34 C 0.0556(5) 0.0319(3) 0.2518(4) 0.044(2) Uani 1 d . .
H34 H 0.0506(5) 0.0219(3) 0.1983(4) 0.047(3) Uiso 1 calc R .
C35 C 0.0558(4) 0.0982(3) 0.2755(3) 0.0261(12) Uani 1 d . .
C36 C -0.0784(5) 0.2555(3) 0.3012(4) 0.0371(14) Uani 1 d . .
H36 H -0.0143(5) 0.2660(3) 0.3262(4) 0.047(3) Uiso 1 calc R .
C37 C -0.1687(5) 0.2869(4) 0.3251(4) 0.047(2) Uani 1 d . .
H37 H -0.1658(5) 0.3187(4) 0.3658(4) 0.047(3) Uiso 1 calc R .
C38 C -0.2633(6) 0.2705(4) 0.2877(5) 0.062(2) Uani 1 d . .
H38 H -0.3243(6) 0.2918(4) 0.3031(5) 0.047(3) Uiso 1 calc R .
C39 C -0.2686(5) 0.2242(4) 0.2292(5) 0.055(2) Uani 1 d . .
H39 H -0.3333(5) 0.2133(4) 0.2056(5) 0.047(3) Uiso 1 calc R .
C40 C -0.1782(4) 0.1923(3) 0.2037(4) 0.042(2) Uani 1 d . .
H40 H -0.1820(4) 0.1609(3) 0.1627(4) 0.047(3) Uiso 1 calc R .
C41 C -0.0822(4) 0.2084(3) 0.2406(3) 0.0293(13) Uani 1 d . .
C50 C -0.3493(9) 0.0396(4) 0.1375(6) 0.063(3) Uani 0.75 d P 1
Cl5 Cl -0.2325(3) 0.0054(2) 0.1939(2) 0.0851(10) Uiso 0.75 d P 1
Cl6 Cl -0.4216(6) -0.0230(4) 0.0981(5) 0.098(2) Uiso 0.55 d P 2
Cl6X Cl -0.4466(17) -0.0329(8) 0.1298(9) 0.080(4) Uiso 0.20 d P 3
C51 C -0.3937(21) -0.0473(13) 0.1244(17) 0.030(6) Uiso 0.25 d P 4
Cl7 Cl -0.2763(8) -0.0060(5) 0.1654(6) 0.081(3) Uiso 0.25 d P 4
Cl8 Cl -0.4927(13) -0.0206(9) 0.1034(13) 0.060(4) Uiso 0.15 d P 5
Cl8X Cl -0.4713(29) -0.0060(14) 0.0747(17) 0.075(7) Uiso 0.10 d P 6
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'
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'
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 88.48(5) . . ?
P1 Co1 P2 90.75(5) . . ?
P3 Co1 P2 92.19(5) . . ?
P1 Co1 Cl1 170.89(6) . . ?
P3 Co1 Cl1 93.32(5) . . ?
P2 Co1 Cl1 98.10(5) . . ?
P1 Co1 Cl2 87.93(5) . . ?
P3 Co1 Cl2 146.98(6) . . ?
P2 Co1 Cl2 120.67(5) . . ?
Cl1 Co1 Cl2 85.70(5) . . ?
Cl4 Co2 Cl3 113.99(6) . . ?
Cl4 Co2 Cl2 117.72(7) . . ?
Cl3 Co2 Cl2 108.46(6) . . ?
Cl4 Co2 Cl1 117.06(6) . . ?
Cl3 Co2 Cl1 111.28(6) . . ?
Cl2 Co2 Cl1 84.90(5) . . ?
Co1 Cl1 Co2 93.46(5) . . ?
Co1 Cl2 Co2 93.18(5) . . ?
C1 P1 C17 108.2(2) . . ?
C1 P1 C11 103.6(2) . . ?
C17 P1 C11 99.9(2) . . ?
C1 P1 Co1 112.4(2) . . ?
C17 P1 Co1 111.4(2) . . ?
C11 P1 Co1 120.1(2) . . ?
C41 P3 C35 101.6(2) . . ?
C41 P3 C3 106.5(3) . . ?
C35 P3 C3 104.2(2) . . ?
C41 P3 Co1 113.5(2) . . ?
C35 P3 Co1 118.9(2) . . ?
C3 P3 Co1 111.0(2) . . ?
C23 P2 C29 98.6(2) . . ?
C23 P2 C2 106.7(2) . . ?
C29 P2 C2 104.7(2) . . ?
C23 P2 Co1 116.6(2) . . ?
C29 P2 Co1 119.6(2) . . ?
C2 P2 Co1 109.1(2) . . ?
C4 C1 P1 115.6(4) . . ?
C4 C1 H1A 108.4(3) . . ?
P1 C1 H1A 108.4(2) . . ?
C4 C1 H1B 108.4(3) . . ?
P1 C1 H1B 108.4(2) . . ?
H1A C1 H1B 107.4 . . ?
C4 C2 P2 117.2(3) . . ?
C4 C2 H2A 108.0(3) . . ?
P2 C2 H2A 108.0(2) . . ?
C4 C2 H2B 108.0(3) . . ?
P2 C2 H2B 108.0(2) . . ?
H2A C2 H2B 107.2 . . ?
C4 C3 P3 115.2(3) . . ?
C4 C3 H3A 108.5(3) . . ?
P3 C3 H3A 108.5(2) . . ?
C4 C3 H3B 108.5(3) . . ?
P3 C3 H3B 108.5(2) . . ?
H3A C3 H3B 107.5 . . ?
C1 C4 C5 108.9(4) . . ?
C1 C4 C3 109.5(4) . . ?
C5 C4 C3 107.6(4) . . ?
C1 C4 C2 111.2(4) . . ?
C5 C4 C2 105.5(4) . . ?
C3 C4 C2 113.8(4) . . ?
C4 C5 H5A 109.5(3) . . ?
C4 C5 H5B 109.5(3) . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5(3) . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 121.0(5) . . ?
C7 C6 H6 119.5(3) . . ?
C11 C6 H6 119.5(3) . . ?
C8 C7 C6 119.9(5) . . ?
C8 C7 H7 120.1(3) . . ?
C6 C7 H7 120.0(3) . . ?
C9 C8 C7 119.4(5) . . ?
C9 C8 H8 120.3(3) . . ?
C7 C8 H8 120.3(3) . . ?
C8 C9 C10 121.5(5) . . ?
C8 C9 H9 119.3(3) . . ?
C10 C9 H9 119.3(3) . . ?
C9 C10 C11 119.7(5) . . ?
C9 C10 H10 120.1(3) . . ?
C11 C10 H10 120.1(3) . . ?
C6 C11 C10 118.4(5) . . ?
C6 C11 P1 118.9(4) . . ?
C10 C11 P1 122.6(4) . . ?
C13 C12 C17 120.1(5) . . ?
C13 C12 H12 119.9(3) . . ?
C17 C12 H12 119.9(3) . . ?
C12 C13 C14 119.7(5) . . ?
C12 C13 H13 120.2(3) . . ?
C14 C13 H13 120.2(3) . . ?
C15 C14 C13 120.4(5) . . ?
C15 C14 H14 119.8(3) . . ?
C13 C14 H14 119.8(3) . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 H15 119.8(3) . . ?
C16 C15 H15 119.8(3) . . ?
C17 C16 C15 119.8(5) . . ?
C17 C16 H16 120.1(3) . . ?
C15 C16 H16 120.1(3) . . ?
C16 C17 C12 119.7(5) . . ?
C16 C17 P1 122.4(4) . . ?
C12 C17 P1 117.5(4) . . ?
C23 C18 C19 120.6(5) . . ?
C23 C18 H18 119.7(3) . . ?
C19 C18 H18 119.7(4) . . ?
C20 C19 C18 120.4(6) . . ?
C20 C19 H19 119.8(4) . . ?
C18 C19 H19 119.8(4) . . ?
C19 C20 C21 120.0(5) . . ?
C19 C20 H20 120.0(4) . . ?
C21 C20 H20 120.0(4) . . ?
C20 C21 C22 119.7(6) . . ?
C20 C21 H21 120.1(4) . . ?
C22 C21 H21 120.1(4) . . ?
C23 C22 C21 120.5(6) . . ?
C23 C22 H22 119.7(3) . . ?
C21 C22 H22 119.7(4) . . ?
C18 C23 C22 118.8(5) . . ?
C18 C23 P2 118.1(4) . . ?
C22 C23 P2 122.7(4) . . ?
C29 C24 C25 121.9(5) . . ?
C29 C24 H24 119.1(3) . . ?
C25 C24 H24 119.1(4) . . ?
C26 C25 C24 120.3(6) . . ?
C26 C25 H25 119.8(3) . . ?
C24 C25 H25 119.8(4) . . ?
C27 C26 C25 118.5(6) . . ?
C27 C26 H26 120.7(4) . . ?
C25 C26 H26 120.7(3) . . ?
C26 C27 C28 122.7(7) . . ?
C26 C27 H27 118.7(4) . . ?
C28 C27 H27 118.7(4) . . ?
C29 C28 C27 118.7(6) . . ?
C29 C28 H28 120.7(3) . . ?
C27 C28 H28 120.7(4) . . ?
C24 C29 C28 117.9(5) . . ?
C24 C29 P2 118.3(4) . . ?
C28 C29 P2 123.7(4) . . ?
C31 C30 C35 120.1(6) . . ?
C31 C30 H30 119.9(4) . . ?
C35 C30 H30 119.9(3) . . ?
C30 C31 C32 120.0(6) . . ?
C30 C31 H31 120.0(4) . . ?
C32 C31 H31 120.0(4) . . ?
C33 C32 C31 119.3(6) . . ?
C33 C32 H32 120.3(4) . . ?
C31 C32 H32 120.3(4) . . ?
C32 C33 C34 122.2(6) . . ?
C32 C33 H33 118.9(4) . . ?
C34 C33 H33 118.9(4) . . ?
C35 C34 C33 121.3(6) . . ?
C35 C34 H34 119.4(4) . . ?
C33 C34 H34 119.4(4) . . ?
C34 C35 C30 117.0(5) . . ?
C34 C35 P3 124.8(5) . . ?
C30 C35 P3 118.1(4) . . ?
C37 C36 C41 120.7(6) . . ?
C37 C36 H36 119.7(4) . . ?
C41 C36 H36 119.7(3) . . ?
C36 C37 C38 119.0(7) . . ?
C36 C37 H37 120.5(4) . . ?
C38 C37 H37 120.5(4) . . ?
C39 C38 C37 121.1(6) . . ?
C39 C38 H38 119.4(4) . . ?
C37 C38 H38 119.4(4) . . ?
C38 C39 C40 120.8(7) . . ?
C38 C39 H39 119.6(4) . . ?
C40 C39 H39 119.6(5) . . ?
C41 C40 C39 118.8(7) . . ?
C41 C40 H40 120.6(4) . . ?
C39 C40 H40 120.6(5) . . ?
C36 C41 C40 119.6(5) . . ?
C36 C41 P3 118.3(4) . . ?
C40 C41 P3 122.0(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 P1 2.2014(15) . ?
Co1 P3 2.2571(14) . ?
Co1 P2 2.2697(14) . ?
Co1 Cl1 2.2973(14) . ?
Co1 Cl2 2.3100(14) . ?
Co2 Cl4 2.212(2) . ?
Co2 Cl3 2.2194(15) . ?
Co2 Cl2 2.3203(15) . ?
Co2 Cl1 2.3221(15) . ?
P1 C1 1.825(5) . ?
P1 C17 1.833(5) . ?
P1 C11 1.837(5) . ?
P3 C41 1.830(5) . ?
P3 C35 1.838(5) . ?
P3 C3 1.839(5) . ?
P2 C23 1.833(5) . ?
P2 C29 1.836(5) . ?
P2 C2 1.845(5) . ?
C1 C4 1.523(7) . ?
C1 H1A 0.97 . ?
C1 H1B 0.97 . ?
C2 C4 1.556(7) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C3 C4 1.550(7) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 C5 1.536(7) . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 C7 1.379(7) . ?
C6 C11 1.386(7) . ?
C6 H6 0.93 . ?
C7 C8 1.375(8) . ?
C7 H7 0.93 . ?
C8 C9 1.359(8) . ?
C8 H8 0.93 . ?
C9 C10 1.384(8) . ?
C9 H9 0.93 . ?
C10 C11 1.384(7) . ?
C10 H10 0.93 . ?
C12 C13 1.386(7) . ?
C12 C17 1.390(7) . ?
C12 H12 0.93 . ?
C13 C14 1.383(8) . ?
C13 H13 0.93 . ?
C14 C15 1.374(8) . ?
C14 H14 0.93 . ?
C15 C16 1.384(8) . ?
C15 H15 0.93 . ?
C16 C17 1.387(7) . ?
C16 H16 0.93 . ?
C18 C23 1.370(7) . ?
C18 C19 1.380(7) . ?
C18 H18 0.93 . ?
C19 C20 1.358(9) . ?
C19 H19 0.93 . ?
C20 C21 1.368(9) . ?
C20 H20 0.93 . ?
C21 C22 1.387(8) . ?
C21 H21 0.93 . ?
C22 C23 1.376(7) . ?
C22 H22 0.93 . ?
C24 C29 1.371(7) . ?
C24 C25 1.376(8) . ?
C24 H24 0.93 . ?
C25 C26 1.352(9) . ?
C25 H25 0.93 . ?
C26 C27 1.348(9) . ?
C26 H26 0.93 . ?
C27 C28 1.390(9) . ?
C27 H27 0.93 . ?
C28 C29 1.383(8) . ?
C28 H28 0.93 . ?
C30 C31 1.391(9) . ?
C30 C35 1.424(8) . ?
C30 H30 0.93 . ?
C31 C32 1.398(9) . ?
C31 H31 0.93 . ?
C32 C33 1.312(9) . ?
C32 H32 0.93 . ?
C33 C34 1.400(9) . ?
C33 H33 0.93 . ?
C34 C35 1.363(8) . ?
C34 H34 0.93 . ?
C36 C37 1.383(8) . ?
C36 C41 1.383(8) . ?
C36 H36 0.93 . ?
C37 C38 1.383(10) . ?
C37 H37 0.93 . ?
C38 C39 1.347(11) . ?
C38 H38 0.93 . ?
C39 C40 1.396(9) . ?
C39 H39 0.93 . ?
C40 C41 1.393(8) . ?
C40 H40 0.93 . ?
C50 Cl5 1.868(12) . ?
C51 Cl7 1.82(3) . ?
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
P1 Co1 Cl1 Co2 -58.3(4) . . . . ?
P3 Co1 Cl1 Co2 -159.50(5) . . . . ?
P2 Co1 Cl1 Co2 107.80(5) . . . . ?
Cl2 Co1 Cl1 Co2 -12.59(5) . . . . ?
Cl4 Co2 Cl1 Co1 131.16(7) . . . . ?
Cl3 Co2 Cl1 Co1 -95.30(6) . . . . ?
Cl2 Co2 Cl1 Co1 12.55(5) . . . . ?
P1 Co1 Cl2 Co2 -173.92(6) . . . . ?
P3 Co1 Cl2 Co2 102.07(10) . . . . ?
P2 Co1 Cl2 Co2 -84.28(7) . . . . ?
Cl1 Co1 Cl2 Co2 12.60(5) . . . . ?
Cl4 Co2 Cl2 Co1 -130.45(6) . . . . ?
Cl3 Co2 Cl2 Co1 98.28(6) . . . . ?
Cl1 Co2 Cl2 Co1 -12.47(5) . . . . ?
P3 Co1 P1 C1 -59.9(2) . . . . ?
P2 Co1 P1 C1 32.3(2) . . . . ?
Cl1 Co1 P1 C1 -161.4(4) . . . . ?
Cl2 Co1 P1 C1 152.9(2) . . . . ?
P3 Co1 P1 C17 61.8(2) . . . . ?
P2 Co1 P1 C17 153.9(2) . . . . ?
Cl1 Co1 P1 C17 -39.8(4) . . . . ?
Cl2 Co1 P1 C17 -85.4(2) . . . . ?
P3 Co1 P1 C11 178.0(2) . . . . ?
P2 Co1 P1 C11 -89.9(2) . . . . ?
Cl1 Co1 P1 C11 76.4(4) . . . . ?
Cl2 Co1 P1 C11 30.8(2) . . . . ?
P1 Co1 P3 C41 -87.5(2) . . . . ?
P2 Co1 P3 C41 -178.1(2) . . . . ?
Cl1 Co1 P3 C41 83.6(2) . . . . ?
Cl2 Co1 P3 C41 -3.6(2) . . . . ?
P1 Co1 P3 C35 153.2(2) . . . . ?
P2 Co1 P3 C35 62.5(2) . . . . ?
Cl1 Co1 P3 C35 -35.7(2) . . . . ?
Cl2 Co1 P3 C35 -122.9(2) . . . . ?
P1 Co1 P3 C3 32.5(2) . . . . ?
P2 Co1 P3 C3 -58.2(2) . . . . ?
Cl1 Co1 P3 C3 -156.5(2) . . . . ?
Cl2 Co1 P3 C3 116.3(2) . . . . ?
P1 Co1 P2 C23 63.4(2) . . . . ?
P3 Co1 P2 C23 151.9(2) . . . . ?
Cl1 Co1 P2 C23 -114.4(2) . . . . ?
Cl2 Co1 P2 C23 -24.6(2) . . . . ?
P1 Co1 P2 C29 -178.0(2) . . . . ?
P3 Co1 P2 C29 -89.5(2) . . . . ?
Cl1 Co1 P2 C29 4.2(2) . . . . ?
Cl2 Co1 P2 C29 94.0(2) . . . . ?
P1 Co1 P2 C2 -57.6(2) . . . . ?
P3 Co1 P2 C2 30.9(2) . . . . ?
Cl1 Co1 P2 C2 124.6(2) . . . . ?
Cl2 Co1 P2 C2 -145.6(2) . . . . ?
C17 P1 C1 C4 -94.9(4) . . . . ?
C11 P1 C1 C4 159.7(4) . . . . ?
Co1 P1 C1 C4 28.6(4) . . . . ?
C23 P2 C2 C4 -98.8(4) . . . . ?
C29 P2 C2 C4 157.3(4) . . . . ?
Co1 P2 C2 C4 28.1(4) . . . . ?
C41 P3 C3 C4 152.5(4) . . . . ?
C35 P3 C3 C4 -100.6(4) . . . . ?
Co1 P3 C3 C4 28.5(4) . . . . ?
P1 C1 C4 C5 164.7(4) . . . . ?
P1 C1 C4 C3 47.3(5) . . . . ?
P1 C1 C4 C2 -79.4(5) . . . . ?
P3 C3 C4 C1 -81.2(5) . . . . ?
P3 C3 C4 C5 160.5(3) . . . . ?
P3 C3 C4 C2 43.9(5) . . . . ?
P2 C2 C4 C1 44.6(5) . . . . ?
P2 C2 C4 C5 162.5(4) . . . . ?
P2 C2 C4 C3 -79.7(5) . . . . ?
C11 C6 C7 C8 1.7(8) . . . . ?
C6 C7 C8 C9 -1.6(8) . . . . ?
C7 C8 C9 C10 -0.4(9) . . . . ?
C8 C9 C10 C11 2.5(9) . . . . ?
C7 C6 C11 C10 0.4(8) . . . . ?
C7 C6 C11 P1 -176.2(4) . . . . ?
C9 C10 C11 C6 -2.4(8) . . . . ?
C9 C10 C11 P1 174.0(4) . . . . ?
C1 P1 C11 C6 146.2(4) . . . . ?
C17 P1 C11 C6 34.5(4) . . . . ?
Co1 P1 C11 C6 -87.5(4) . . . . ?
C1 P1 C11 C10 -30.2(5) . . . . ?
C17 P1 C11 C10 -141.8(4) . . . . ?
Co1 P1 C11 C10 96.1(4) . . . . ?
C17 C12 C13 C14 -0.8(7) . . . . ?
C12 C13 C14 C15 -0.8(8) . . . . ?
C13 C14 C15 C16 1.9(8) . . . . ?
C14 C15 C16 C17 -1.3(8) . . . . ?
C15 C16 C17 C12 -0.3(8) . . . . ?
C15 C16 C17 P1 -173.0(4) . . . . ?
C13 C12 C17 C16 1.4(7) . . . . ?
C13 C12 C17 P1 174.4(4) . . . . ?
C1 P1 C17 C16 -33.2(5) . . . . ?
C11 P1 C17 C16 74.7(5) . . . . ?
Co1 P1 C17 C16 -157.3(4) . . . . ?
C1 P1 C17 C12 154.0(4) . . . . ?
C11 P1 C17 C12 -98.1(4) . . . . ?
Co1 P1 C17 C12 29.9(4) . . . . ?
C23 C18 C19 C20 0.2(9) . . . . ?
C18 C19 C20 C21 0.3(10) . . . . ?
C19 C20 C21 C22 -0.8(10) . . . . ?
C20 C21 C22 C23 0.9(10) . . . . ?
C19 C18 C23 C22 -0.2(8) . . . . ?
C19 C18 C23 P2 172.9(4) . . . . ?
C21 C22 C23 C18 -0.3(9) . . . . ?
C21 C22 C23 P2 -173.1(5) . . . . ?
C29 P2 C23 C18 -97.4(4) . . . . ?
C2 P2 C23 C18 154.3(4) . . . . ?
Co1 P2 C23 C18 32.1(5) . . . . ?
C29 P2 C23 C22 75.4(5) . . . . ?
C2 P2 C23 C22 -32.9(5) . . . . ?
Co1 P2 C23 C22 -155.1(4) . . . . ?
C29 C24 C25 C26 1.3(10) . . . . ?
C24 C25 C26 C27 -0.1(11) . . . . ?
C25 C26 C27 C28 -0.9(15) . . . . ?
C26 C27 C28 C29 0.8(16) . . . . ?
C25 C24 C29 C28 -1.4(9) . . . . ?
C25 C24 C29 P2 -177.1(5) . . . . ?
C27 C28 C29 C24 0.4(12) . . . . ?
C27 C28 C29 P2 175.9(7) . . . . ?
C23 P2 C29 C24 60.4(5) . . . . ?
C2 P2 C29 C24 170.3(4) . . . . ?
Co1 P2 C29 C24 -67.0(5) . . . . ?
C23 P2 C29 C28 -115.1(6) . . . . ?
C2 P2 C29 C28 -5.1(6) . . . . ?
Co1 P2 C29 C28 117.5(6) . . . . ?
C35 C30 C31 C32 0.1(9) . . . . ?
C30 C31 C32 C33 -1.6(10) . . . . ?
C31 C32 C33 C34 2.2(10) . . . . ?
C32 C33 C34 C35 -1.2(10) . . . . ?
C33 C34 C35 C30 -0.4(9) . . . . ?
C33 C34 C35 P3 -177.3(5) . . . . ?
C31 C30 C35 C34 0.9(8) . . . . ?
C31 C30 C35 P3 178.1(5) . . . . ?
C41 P3 C35 C34 116.4(5) . . . . ?
C3 P3 C35 C34 5.9(6) . . . . ?
Co1 P3 C35 C34 -118.3(5) . . . . ?
C41 P3 C35 C30 -60.6(5) . . . . ?
C3 P3 C35 C30 -171.1(4) . . . . ?
Co1 P3 C35 C30 64.7(5) . . . . ?
C41 C36 C37 C38 0.2(9) . . . . ?
C36 C37 C38 C39 0.6(10) . . . . ?
C37 C38 C39 C40 -1.3(11) . . . . ?
C38 C39 C40 C41 1.0(10) . . . . ?
C37 C36 C41 C40 -0.4(8) . . . . ?
C37 C36 C41 P3 177.3(4) . . . . ?
C39 C40 C41 C36 -0.2(8) . . . . ?
C39 C40 C41 P3 -177.8(5) . . . . ?
C35 P3 C41 C36 88.2(5) . . . . ?
C3 P3 C41 C36 -163.0(4) . . . . ?
Co1 P3 C41 C36 -40.6(5) . . . . ?
C35 P3 C41 C40 -94.1(5) . . . . ?
C3 P3 C41 C40 14.6(5) . . . . ?
Co1 P3 C41 C40 137.0(4) . . . . ?
