#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/36/4323683.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_4323683
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            'C41.8 H39 Cl5.6 Co Fe O0 P3'
_chemical_formula_weight         947.54
_chemical_name_common            'compound 5'
_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                 92.130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8080(10)
_cell_length_b                   19.632(2)
_cell_length_c                   17.038(2)
_cell_measurement_temperature    200(2)
_cell_volume                     4281.2(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7039
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.218
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_F_000             1932
_refine_diff_density_max         0.917
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.147
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         6705
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_restrained_S_obs      1.147
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_obs          0.0656
_refine_ls_shift/esd_max         -0.805
_refine_ls_shift/esd_mean        0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0588P)²+14.0398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1670
_refine_ls_wR_factor_obs         0.1402
_reflns_number_observed          4332
_reflns_number_total             6710
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9705352_06.cif
_cod_data_source_block           kafe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+14.0398P] 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^)+(0.0588P)^2^+14.0398P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C41.80 H39 Cl5.60 Co Fe O0 P3'
_cod_database_code               4323683
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 0.17055(7) 0.24803(5) 0.20198(5) 0.0221(2) Uani 1 d . .
Fe1 Fe 0.30219(8) 0.34528(6) 0.34404(6) 0.0305(3) Uani 1 d . .
Cl1 Cl 0.2083(2) 0.24014(10) 0.33368(11) 0.0409(5) Uani 1 d . .
Cl2 Cl 0.2231(2) 0.35938(9) 0.21623(12) 0.0379(5) Uani 1 d . .
Cl3 Cl 0.4725(2) 0.32991(11) 0.32757(13) 0.0444(5) Uani 1 d . .
Cl4 Cl 0.2544(2) 0.41306(13) 0.44073(15) 0.0631(7) Uani 1 d . .
P1 P 0.11939(14) 0.27193(9) 0.08052(11) 0.0239(4) Uani 1 d . .
P3 P 0.04004(14) 0.17111(10) 0.20515(12) 0.0295(5) Uani 1 d . .
P2 P 0.28493(14) 0.16915(9) 0.15857(11) 0.0238(4) Uani 1 d . .
C1 C 0.1239(6) 0.1985(3) 0.0156(4) 0.027(2) Uani 1 d . .
H1A H 0.0693(6) 0.2035(3) -0.0250(4) 0.035(9) Uiso 1 calc R .
H1B H 0.1903(6) 0.1989(3) -0.0099(4) 0.035(9) Uiso 1 calc R .
C2 C 0.2116(6) 0.1054(4) 0.0999(4) 0.030(2) Uani 1 d . .
H2A H 0.2583(6) 0.0868(4) 0.0618(4) 0.035(9) Uiso 1 calc R .
H2B H 0.1936(6) 0.0684(4) 0.1348(4) 0.035(9) Uiso 1 calc R .
C3 C 0.0153(6) 0.1319(4) 0.1088(5) 0.036(2) Uani 1 d . .
H3A H -0.0104(6) 0.0860(4) 0.1166(5) 0.035(9) Uiso 1 calc R .
H3B H -0.0398(6) 0.1573(4) 0.0813(5) 0.035(9) Uiso 1 calc R .
C4 C 0.1108(6) 0.1282(4) 0.0553(4) 0.030(2) Uani 1 d . .
C5 C 0.0858(6) 0.0753(4) -0.0088(5) 0.040(2) Uani 1 d . .
H5A H 0.0184(15) 0.0848(13) -0.0328(17) 0.030(11) Uiso 1 calc R .
H5B H 0.0855(32) 0.0306(4) 0.0141(6) 0.030(11) Uiso 1 calc R .
H5C H 0.1379(18) 0.0774(15) -0.0478(13) 0.030(11) Uiso 1 calc R .
C6 C 0.1518(6) 0.4063(4) 0.0331(5) 0.033(2) Uani 1 d . .
H6 H 0.0992(6) 0.4168(4) 0.0673(5) 0.052(5) Uiso 1 calc R .
C7 C 0.1955(6) 0.4572(4) -0.0095(5) 0.035(2) Uani 1 d . .
H7 H 0.1736(6) 0.5020(4) -0.0033(5) 0.052(5) Uiso 1 calc R .
C8 C 0.2724(6) 0.4422(4) -0.0621(5) 0.039(2) Uani 1 d . .
H8 H 0.3001(6) 0.4765(4) -0.0927(5) 0.052(5) Uiso 1 calc R .
C9 C 0.3073(7) 0.3769(4) -0.0685(5) 0.049(2) Uani 1 d . .
H9 H 0.3599(7) 0.3670(4) -0.1029(5) 0.052(5) Uiso 1 calc R .
C10 C 0.2652(6) 0.3251(4) -0.0246(4) 0.032(2) Uani 1 d . .
H10 H 0.2907(6) 0.2810(4) -0.0291(4) 0.052(5) Uiso 1 calc R .
C11 C 0.1852(5) 0.3382(4) 0.0263(4) 0.027(2) Uani 1 d . .
C12 C -0.0491(6) 0.3415(3) 0.1396(4) 0.030(2) Uani 1 d . .
H12 H -0.0071(6) 0.3445(3) 0.1852(4) 0.052(5) Uiso 1 calc R .
C13 C -0.1452(6) 0.3731(4) 0.1366(5) 0.031(2) Uani 1 d . .
H13 H -0.1675(6) 0.3973(4) 0.1798(5) 0.052(5) Uiso 1 calc R .
C14 C -0.2078(6) 0.3689(4) 0.0701(5) 0.038(2) Uani 1 d . .
H14 H -0.2732(6) 0.3896(4) 0.0682(5) 0.052(5) Uiso 1 calc R .
C15 C -0.1740(6) 0.3339(4) 0.0058(5) 0.041(2) Uani 1 d . .
H15 H -0.2165(6) 0.3316(4) -0.0396(5) 0.052(5) Uiso 1 calc R .
C16 C -0.0777(6) 0.3022(4) 0.0079(4) 0.033(2) Uani 1 d . .
H16 H -0.0556(6) 0.2788(4) -0.0360(4) 0.052(5) Uiso 1 calc R .
C17 C -0.0137(6) 0.3052(4) 0.0757(4) 0.026(2) Uani 1 d . .
C18 C 0.4300(6) 0.2653(4) 0.1145(5) 0.037(2) Uani 1 d . .
H18 H 0.4000(6) 0.2920(4) 0.1528(5) 0.052(5) Uiso 1 calc R .
C19 C 0.5139(6) 0.2898(5) 0.0753(5) 0.048(2) Uani 1 d . .
H19 H 0.5396(6) 0.3332(5) 0.0863(5) 0.052(5) Uiso 1 calc R .
C20 C 0.5597(7) 0.2502(6) 0.0197(5) 0.057(3) Uani 1 d . .
H20 H 0.6189(7) 0.2658(6) -0.0047(5) 0.052(5) Uiso 1 calc R .
C21 C 0.5186(7) 0.1879(6) 0.0002(6) 0.063(3) Uani 1 d . .
H21 H 0.5465(7) 0.1627(6) -0.0401(6) 0.052(5) Uiso 1 calc R .
C22 C 0.4353(6) 0.1626(4) 0.0406(5) 0.041(2) Uani 1 d . .
H22 H 0.4101(6) 0.1191(4) 0.0292(5) 0.052(5) Uiso 1 calc R .
C23 C 0.3894(5) 0.2010(4) 0.0976(4) 0.025(2) Uani 1 d . .
C24 C 0.4394(6) 0.1513(4) 0.2732(5) 0.044(2) Uani 1 d . .
H24 H 0.4477(6) 0.1981(4) 0.2678(5) 0.052(5) Uiso 1 calc R .
C25 C 0.5043(7) 0.1164(4) 0.3259(5) 0.044(2) Uani 1 d . .
H25 H 0.5542(7) 0.1400(4) 0.3561(5) 0.052(5) Uiso 1 calc R .
C26 C 0.4958(8) 0.0485(5) 0.3337(6) 0.067(3) Uani 1 d . .
H26 H 0.5403(8) 0.0248(5) 0.3685(6) 0.052(5) Uiso 1 calc R .
C27 C 0.4220(11) 0.0154(6) 0.2905(9) 0.142(8) Uani 1 d . .
H27 H 0.4152(11) -0.0315(6) 0.2959(9) 0.052(5) Uiso 1 calc R .
C28 C 0.3567(10) 0.0496(5) 0.2387(8) 0.104(5) Uani 1 d . .
H28 H 0.3064(10) 0.0255(5) 0.2094(8) 0.052(5) Uiso 1 calc R .
C29 C 0.3641(5) 0.1193(4) 0.2292(4) 0.028(2) Uani 1 d . .
C30 C 0.0618(8) 0.1118(6) 0.3571(6) 0.034(3) Uani 0.70 d P 1
H30 H 0.0605(8) 0.1567(6) 0.3745(6) 0.051(17) Uiso 0.70 calc PR 1
C31 C 0.0702(9) 0.0596(6) 0.4110(7) 0.038(3) Uani 0.70 d P 1
H31 H 0.0740(9) 0.0674(6) 0.4649(7) 0.051(17) Uiso 0.70 calc PR 1
C33 C 0.0622(11) -0.0209(6) 0.3082(8) 0.042(3) Uani 0.70 d P 1
H33 H 0.0584(11) -0.0657(6) 0.2906(8) 0.051(17) Uiso 0.70 calc PR 1
C34 C 0.0553(10) 0.0327(6) 0.2510(7) 0.038(3) Uani 0.70 d P 1
H34 H 0.0510(10) 0.0216(6) 0.1979(7) 0.051(17) Uiso 0.70 calc PR 1
C30X C 0.1406(16) 0.0796(11) 0.3057(12) 0.019(5) Uani 0.30 d P 2
H30X H 0.1987(16) 0.1072(11) 0.2992(12) 0.051(17) Uiso 0.30 calc PR 2
C31X C 0.1524(23) 0.0242(16) 0.3496(16) 0.049(8) Uani 0.30 d P 2
H31X H 0.2199(23) 0.0092(16) 0.3621(16) 0.051(17) Uiso 0.30 calc PR 2
C33X C -0.0213(22) -0.0108(14) 0.3036(17) 0.039(7) Uani 0.30 d P 2
H33X H -0.0642(22) -0.0480(14) 0.2926(17) 0.051(17) Uiso 0.30 calc PR 2
C34X C -0.0284(24) 0.0485(13) 0.2625(16) 0.039(7) Uani 0.30 d P 2
H34X H -0.0857(24) 0.0573(13) 0.2289(16) 0.051(17) Uiso 0.30 calc PR 2
C32 C 0.0726(8) -0.0110(5) 0.3766(8) 0.073(4) Uani 1 d . .
H32 H 0.0826(8) -0.0480(5) 0.4101(8) 0.052(5) Uiso 1 calc R 1
C35 C 0.0548(6) 0.0973(4) 0.2721(5) 0.035(2) Uani 1 d . .
C36 C -0.0824(7) 0.2534(5) 0.2967(5) 0.050(2) Uani 1 d . .
H36 H -0.0194(7) 0.2640(5) 0.3228(5) 0.052(5) Uiso 1 calc R .
C37 C -0.1740(9) 0.2834(6) 0.3187(6) 0.069(3) Uani 1 d . .
H37 H -0.1724(9) 0.3153(6) 0.3590(6) 0.052(5) Uiso 1 calc R .
C38 C -0.2680(10) 0.2665(7) 0.2816(9) 0.092(5) Uani 1 d . .
H38 H -0.3296(10) 0.2858(7) 0.2983(9) 0.052(5) Uiso 1 calc R .
C39 C -0.2707(8) 0.2211(6) 0.2196(9) 0.086(4) Uani 1 d . .
H39 H -0.3337(8) 0.2114(6) 0.1931(9) 0.052(5) Uiso 1 calc R .
C40 C -0.1800(6) 0.1902(5) 0.1971(7) 0.063(3) Uani 1 d . .
H40 H -0.1821(6) 0.1583(5) 0.1568(7) 0.052(5) Uiso 1 calc R .
C41 C -0.0849(6) 0.2070(4) 0.2349(6) 0.046(2) Uani 1 d . .
C80 C 0.1385(12) 0.4627(8) 0.6355(9) 0.051(4) Uiso 0.60 d P 1
Cl8 Cl 0.2392(12) 0.4981(8) 0.6845(9) 0.091(5) Uiso 0.35 d P 2
Cl9 Cl 0.0852(10) 0.5322(7) 0.6114(9) 0.105(4) Uiso 0.35 d P 2
Cl8Y Cl 0.2764(10) 0.4935(6) 0.7009(8) 0.058(3) Uiso 0.25 d P 3
Cl9Y Cl 0.0416(16) 0.5116(8) 0.5805(10) 0.093(5) Uiso 0.25 d P 3
C80X C 0.0524(43) 0.5443(25) 0.6448(30) 0.042(12) Uiso 0.20 d P 4
Cl8X Cl 0.2137(14) 0.5107(9) 0.6613(11) 0.067(5) Uiso 0.20 d P 4
Cl9X Cl 0.0066(14) 0.5222(9) 0.6073(12) 0.076(5) Uiso 0.20 d P 4
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'
Fe Fe 0.3463 0.8444 '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 88.29(8) . . ?
P1 Co1 P2 90.70(8) . . ?
P3 Co1 P2 92.23(8) . . ?
P1 Co1 Cl1 169.96(9) . . ?
P3 Co1 Cl1 93.51(8) . . ?
P2 Co1 Cl1 99.09(8) . . ?
P1 Co1 Cl2 88.41(7) . . ?
P3 Co1 Cl2 148.11(8) . . ?
P2 Co1 Cl2 119.52(8) . . ?
Cl1 Co1 Cl2 84.84(8) . . ?
Cl4 Fe1 Cl3 118.17(10) . . ?
Cl4 Fe1 Cl2 119.24(10) . . ?
Cl3 Fe1 Cl2 106.58(9) . . ?
Cl4 Fe1 Cl1 114.85(9) . . ?
Cl3 Fe1 Cl1 111.42(9) . . ?
Cl2 Fe1 Cl1 80.64(7) . . ?
Co1 Cl1 Fe1 95.83(8) . . ?
Co1 Cl2 Fe1 95.67(7) . . ?
C1 P1 C11 103.4(3) . . ?
C1 P1 C17 107.9(3) . . ?
C11 P1 C17 99.8(3) . . ?
C1 P1 Co1 112.8(2) . . ?
C11 P1 Co1 120.2(2) . . ?
C17 P1 Co1 111.3(2) . . ?
C3 P3 C41 106.5(4) . . ?
C3 P3 C35 103.5(4) . . ?
C41 P3 C35 101.6(3) . . ?
C3 P3 Co1 111.4(2) . . ?
C41 P3 Co1 113.8(3) . . ?
C35 P3 Co1 118.7(3) . . ?
C29 P2 C23 99.1(3) . . ?
C29 P2 C2 104.6(3) . . ?
C23 P2 C2 107.0(3) . . ?
C29 P2 Co1 119.9(2) . . ?
C23 P2 Co1 116.4(2) . . ?
C2 P2 Co1 108.6(2) . . ?
C4 C1 P1 115.8(5) . . ?
C4 C1 H1A 108.3(4) . . ?
P1 C1 H1A 108.3(2) . . ?
C4 C1 H1B 108.3(4) . . ?
P1 C1 H1B 108.3(2) . . ?
H1A C1 H1B 107.4 . . ?
C4 C2 P2 118.2(5) . . ?
C4 C2 H2A 107.8(4) . . ?
P2 C2 H2A 107.8(2) . . ?
C4 C2 H2B 107.8(4) . . ?
P2 C2 H2B 107.8(2) . . ?
H2A C2 H2B 107.1 . . ?
C4 C3 P3 115.6(5) . . ?
C4 C3 H3A 108.4(4) . . ?
P3 C3 H3A 108.4(2) . . ?
C4 C3 H3B 108.4(4) . . ?
P3 C3 H3B 108.4(2) . . ?
H3A C3 H3B 107.4 . . ?
C5 C4 C2 107.7(6) . . ?
C5 C4 C1 108.4(6) . . ?
C2 C4 C1 111.8(6) . . ?
C5 C4 C3 107.6(6) . . ?
C2 C4 C3 112.9(6) . . ?
C1 C4 C3 108.3(6) . . ?
C4 C5 H5A 109.5(4) . . ?
C4 C5 H5B 109.5(4) . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5(4) . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 121.2(7) . . ?
C7 C6 H6 119.4(5) . . ?
C11 C6 H6 119.4(4) . . ?
C6 C7 C8 120.1(7) . . ?
C6 C7 H7 119.9(5) . . ?
C8 C7 H7 120.0(5) . . ?
C9 C8 C7 119.6(7) . . ?
C9 C8 H8 120.2(5) . . ?
C7 C8 H8 120.2(5) . . ?
C8 C9 C10 120.8(8) . . ?
C8 C9 H9 119.6(5) . . ?
C10 C9 H9 119.6(5) . . ?
C9 C10 C11 120.8(7) . . ?
C9 C10 H10 119.6(5) . . ?
C11 C10 H10 119.6(4) . . ?
C10 C11 C6 117.4(7) . . ?
C10 C11 P1 123.3(6) . . ?
C6 C11 P1 119.2(5) . . ?
C13 C12 C17 121.2(7) . . ?
C13 C12 H12 119.4(5) . . ?
C17 C12 H12 119.4(4) . . ?
C14 C13 C12 120.0(8) . . ?
C14 C13 H13 120.0(5) . . ?
C12 C13 H13 120.0(5) . . ?
C13 C14 C15 119.9(8) . . ?
C13 C14 H14 120.0(5) . . ?
C15 C14 H14 120.1(5) . . ?
C14 C15 C16 120.8(8) . . ?
C14 C15 H15 119.6(5) . . ?
C16 C15 H15 119.6(5) . . ?
C15 C16 C17 119.9(7) . . ?
C15 C16 H16 120.0(5) . . ?
C17 C16 H16 120.0(5) . . ?
C12 C17 C16 118.2(7) . . ?
C12 C17 P1 118.7(5) . . ?
C16 C17 P1 122.8(6) . . ?
C19 C18 C23 120.6(8) . . ?
C19 C18 H18 119.7(5) . . ?
C23 C18 H18 119.7(4) . . ?
C20 C19 C18 120.0(8) . . ?
C20 C19 H19 120.0(5) . . ?
C18 C19 H19 120.0(5) . . ?
C21 C20 C19 120.2(8) . . ?
C21 C20 H20 119.9(5) . . ?
C19 C20 H20 119.9(5) . . ?
C20 C21 C22 119.9(8) . . ?
C20 C21 H21 120.1(5) . . ?
C22 C21 H21 120.1(5) . . ?
C23 C22 C21 120.7(8) . . ?
C23 C22 H22 119.7(4) . . ?
C21 C22 H22 119.7(5) . . ?
C22 C23 C18 118.5(7) . . ?
C22 C23 P2 123.5(6) . . ?
C18 C23 P2 117.8(6) . . ?
C29 C24 C25 121.9(8) . . ?
C29 C24 H24 119.1(5) . . ?
C25 C24 H24 119.1(5) . . ?
C26 C25 C24 120.5(8) . . ?
C26 C25 H25 119.8(5) . . ?
C24 C25 H25 119.8(5) . . ?
C27 C26 C25 118.9(9) . . ?
C27 C26 H26 120.6(6) . . ?
C25 C26 H26 120.6(5) . . ?
C26 C27 C28 121.1(10) . . ?
C26 C27 H27 119.5(6) . . ?
C28 C27 H27 119.5(6) . . ?
C27 C28 C29 121.2(10) . . ?
C27 C28 H28 119.4(6) . . ?
C29 C28 H28 119.4(5) . . ?
C24 C29 C28 116.5(8) . . ?
C24 C29 P2 118.8(6) . . ?
C28 C29 P2 124.6(7) . . ?
C31 C30 C35 120.7(10) . . ?
C31 C30 H30 119.7(7) . . ?
C35 C30 H30 119.6(5) . . ?
C30 C31 C32 115.3(10) . . ?
C30 C31 H31 122.3(7) . . ?
C32 C31 H31 122.4(6) . . ?
C32 C33 C34 123.4(12) . . ?
C32 C33 H33 118.3(8) . . ?
C34 C33 H33 118.3(7) . . ?
C35 C34 C33 121.4(11) . . ?
C35 C34 H34 119.3(7) . . ?
C33 C34 H34 119.3(7) . . ?
C35 C30X C31X 123.9(22) . . ?
C35 C30X H30X 118.1(10) . . ?
C31X C30X H30X 118.0(17) . . ?
C30X C31X C32 123.3(24) . . ?
C30X C31X H31X 118.4(16) . . ?
C32 C31X H31X 118.3(12) . . ?
C34X C33X C32 114.3(22) . . ?
C34X C33X H33X 122.9(18) . . ?
C32 C33X H33X 122.8(10) . . ?
C33X C34X C35 118.5(25) . . ?
C33X C34X H34X 120.8(18) . . ?
C35 C34X H34X 120.8(11) . . ?
C33 C32 C31 122.1(10) . . ?
C31X C32 C33X 106.1(17) . . ?
C33 C32 H32 119.0(8) . . ?
C31 C32 H32 118.9(6) . . ?
C30X C35 C34X 119.7(16) . . ?
C34 C35 C30 116.9(9) . . ?
C30X C35 P3 124.0(11) . . ?
C34 C35 P3 125.9(8) . . ?
C34X C35 P3 113.2(12) . . ?
C30 C35 P3 117.1(6) . . ?
C37 C36 C41 119.3(10) . . ?
C37 C36 H36 120.4(7) . . ?
C41 C36 H36 120.3(5) . . ?
C36 C37 C38 120.7(12) . . ?
C36 C37 H37 119.6(7) . . ?
C38 C37 H37 119.6(7) . . ?
C37 C38 C39 120.1(10) . . ?
C37 C38 H38 119.9(7) . . ?
C39 C38 H38 119.9(7) . . ?
C40 C39 C38 120.0(12) . . ?
C40 C39 H39 120.0(8) . . ?
C38 C39 H39 120.0(7) . . ?
C39 C40 C41 119.9(12) . . ?
C39 C40 H40 120.1(8) . . ?
C41 C40 H40 120.1(6) . . ?
C36 C41 C40 120.0(8) . . ?
C36 C41 P3 117.6(7) . . ?
C40 C41 P3 122.4(8) . . ?
Cl9X C80X Cl8X 120.3(43) . . ?
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 2.198(2) . ?
Co1 P3 2.255(2) . ?
Co1 P2 2.274(2) . ?
Co1 Cl1 2.283(2) . ?
Co1 Cl2 2.297(2) . ?
Fe1 Cl4 2.221(2) . ?
Fe1 Cl3 2.230(2) . ?
Fe1 Cl2 2.384(2) . ?
Fe1 Cl1 2.392(2) . ?
P1 C1 1.819(7) . ?
P1 C11 1.821(7) . ?
P1 C17 1.824(7) . ?
P3 C3 1.830(8) . ?
P3 C41 1.837(8) . ?
P3 C35 1.850(8) . ?
P2 C29 1.829(7) . ?
P2 C23 1.834(7) . ?
P2 C2 1.838(7) . ?
C1 C4 1.549(10) . ?
C1 H1A 0.97 . ?
C1 H1B 0.97 . ?
C2 C4 1.540(10) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C3 C4 1.554(10) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 C5 1.532(10) . ?
C5 H5A 0.96 . ?
C5 H5B 0.96 . ?
C5 H5C 0.96 . ?
C6 C7 1.368(10) . ?
C6 C11 1.410(10) . ?
C6 H6 0.93 . ?
C7 C8 1.387(11) . ?
C7 H7 0.93 . ?
C8 C9 1.363(11) . ?
C8 H8 0.93 . ?
C9 C10 1.384(10) . ?
C9 H9 0.93 . ?
C10 C11 1.390(10) . ?
C10 H10 0.93 . ?
C12 C13 1.378(10) . ?
C12 C17 1.391(10) . ?
C12 H12 0.93 . ?
C13 C14 1.367(11) . ?
C13 H13 0.93 . ?
C14 C15 1.376(11) . ?
C14 H14 0.93 . ?
C15 C16 1.382(11) . ?
C15 H15 0.93 . ?
C16 C17 1.393(10) . ?
C16 H16 0.93 . ?
C18 C19 1.373(10) . ?
C18 C23 1.392(10) . ?
C18 H18 0.93 . ?
C19 C20 1.374(12) . ?
C19 H19 0.93 . ?
C20 C21 1.368(13) . ?
C20 H20 0.93 . ?
C21 C22 1.383(11) . ?
C21 H21 0.93 . ?
C22 C23 1.378(10) . ?
C22 H22 0.93 . ?
C24 C29 1.353(10) . ?
C24 C25 1.383(11) . ?
C24 H24 0.93 . ?
C25 C26 1.344(12) . ?
C25 H25 0.93 . ?
C26 C27 1.344(13) . ?
C26 H26 0.93 . ?
C27 C28 1.370(14) . ?
C27 H27 0.93 . ?
C28 C29 1.381(12) . ?
C28 H28 0.93 . ?
C30 C31 1.379(15) . ?
C30 C35 1.475(13) . ?
C30 H30 0.93 . ?
C31 C32 1.51(2) . ?
C31 H31 0.93 . ?
C33 C32 1.18(2) . ?
C33 C34 1.43(2) . ?
C33 H33 0.93 . ?
C34 C35 1.318(14) . ?
C34 H34 0.93 . ?
C30X C35 1.27(2) . ?
C30X C31X 1.32(3) . ?
C30X H30X 0.93 . ?
C31X C32 1.33(3) . ?
C31X H31X 0.93 . ?
C33X C34X 1.36(4) . ?
C33X C32 1.70(3) . ?
C33X H33X 0.93 . ?
C34X C35 1.44(3) . ?
C34X H34X 0.93 . ?
C32 H32 0.93 . ?
C36 C37 1.377(12) . ?
C36 C41 1.391(13) . ?
C36 H36 0.93 . ?
C37 C38 1.38(2) . ?
C37 H37 0.93 . ?
C38 C39 1.38(2) . ?
C38 H38 0.93 . ?
C39 C40 1.377(14) . ?
C39 H39 0.93 . ?
C40 C41 1.396(13) . ?
C40 H40 0.93 . ?
Cl8 Cl9 2.39(2) . ?
C80X Cl9X 0.96(5) . ?
C80X Cl8X 2.18(6) . ?
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 Fe1 -61.3(5) . . . . ?
P3 Co1 Cl1 Fe1 -161.38(8) . . . . ?
P2 Co1 Cl1 Fe1 105.80(8) . . . . ?
Cl2 Co1 Cl1 Fe1 -13.32(8) . . . . ?
Cl4 Fe1 Cl1 Co1 130.94(11) . . . . ?
Cl3 Fe1 Cl1 Co1 -91.29(10) . . . . ?
Cl2 Fe1 Cl1 Co1 12.95(8) . . . . ?
P1 Co1 Cl2 Fe1 -174.08(8) . . . . ?
P3 Co1 Cl2 Fe1 101.7(2) . . . . ?
P2 Co1 Cl2 Fe1 -84.18(10) . . . . ?
Cl1 Co1 Cl2 Fe1 13.36(8) . . . . ?
Cl4 Fe1 Cl2 Co1 -126.18(10) . . . . ?
Cl3 Fe1 Cl2 Co1 96.83(9) . . . . ?
Cl1 Fe1 Cl2 Co1 -12.87(8) . . . . ?
P3 Co1 P1 C1 -59.7(3) . . . . ?
P2 Co1 P1 C1 32.5(3) . . . . ?
Cl1 Co1 P1 C1 -160.3(5) . . . . ?
Cl2 Co1 P1 C1 152.0(3) . . . . ?
P3 Co1 P1 C11 177.8(3) . . . . ?
P2 Co1 P1 C11 -90.0(3) . . . . ?
Cl1 Co1 P1 C11 77.3(6) . . . . ?
Cl2 Co1 P1 C11 29.6(3) . . . . ?
P3 Co1 P1 C17 61.8(2) . . . . ?
P2 Co1 P1 C17 154.0(2) . . . . ?
Cl1 Co1 P1 C17 -38.8(6) . . . . ?
Cl2 Co1 P1 C17 -86.5(2) . . . . ?
P1 Co1 P3 C3 33.1(3) . . . . ?
P2 Co1 P3 C3 -57.5(3) . . . . ?
Cl1 Co1 P3 C3 -156.8(3) . . . . ?
Cl2 Co1 P3 C3 117.4(3) . . . . ?
P1 Co1 P3 C41 -87.3(3) . . . . ?
P2 Co1 P3 C41 -178.0(3) . . . . ?
Cl1 Co1 P3 C41 82.8(3) . . . . ?
Cl2 Co1 P3 C41 -3.1(4) . . . . ?
P1 Co1 P3 C35 153.2(3) . . . . ?
P2 Co1 P3 C35 62.6(3) . . . . ?
Cl1 Co1 P3 C35 -36.7(3) . . . . ?
Cl2 Co1 P3 C35 -122.6(3) . . . . ?
P1 Co1 P2 C29 -178.3(3) . . . . ?
P3 Co1 P2 C29 -90.0(3) . . . . ?
Cl1 Co1 P2 C29 3.9(3) . . . . ?
Cl2 Co1 P2 C29 93.1(3) . . . . ?
P1 Co1 P2 C23 62.5(3) . . . . ?
P3 Co1 P2 C23 150.8(3) . . . . ?
Cl1 Co1 P2 C23 -115.3(3) . . . . ?
Cl2 Co1 P2 C23 -26.1(3) . . . . ?
P1 Co1 P2 C2 -58.3(3) . . . . ?
P3 Co1 P2 C2 30.1(3) . . . . ?
Cl1 Co1 P2 C2 124.0(3) . . . . ?
Cl2 Co1 P2 C2 -146.8(3) . . . . ?
C11 P1 C1 C4 158.9(5) . . . . ?
C17 P1 C1 C4 -95.9(6) . . . . ?
Co1 P1 C1 C4 27.5(6) . . . . ?
C29 P2 C2 C4 158.8(6) . . . . ?
C23 P2 C2 C4 -96.7(6) . . . . ?
Co1 P2 C2 C4 29.7(6) . . . . ?
C41 P3 C3 C4 152.9(5) . . . . ?
C35 P3 C3 C4 -100.4(6) . . . . ?
Co1 P3 C3 C4 28.3(6) . . . . ?
P2 C2 C4 C5 161.1(5) . . . . ?
P2 C2 C4 C1 42.1(8) . . . . ?
P2 C2 C4 C3 -80.3(7) . . . . ?
P1 C1 C4 C5 164.3(5) . . . . ?
P1 C1 C4 C2 -77.1(7) . . . . ?
P1 C1 C4 C3 47.8(7) . . . . ?
P3 C3 C4 C5 162.2(5) . . . . ?
P3 C3 C4 C2 43.5(8) . . . . ?
P3 C3 C4 C1 -80.8(7) . . . . ?
C11 C6 C7 C8 1.5(12) . . . . ?
C6 C7 C8 C9 -2.7(12) . . . . ?
C7 C8 C9 C10 1.5(13) . . . . ?
C8 C9 C10 C11 1.1(13) . . . . ?
C9 C10 C11 C6 -2.2(11) . . . . ?
C9 C10 C11 P1 175.4(6) . . . . ?
C7 C6 C11 C10 1.0(11) . . . . ?
C7 C6 C11 P1 -176.7(6) . . . . ?
C1 P1 C11 C10 -31.3(7) . . . . ?
C17 P1 C11 C10 -142.6(6) . . . . ?
Co1 P1 C11 C10 95.5(6) . . . . ?
C1 P1 C11 C6 146.2(6) . . . . ?
C17 P1 C11 C6 35.0(7) . . . . ?
Co1 P1 C11 C6 -86.9(6) . . . . ?
C17 C12 C13 C14 0.3(11) . . . . ?
C12 C13 C14 C15 -1.0(11) . . . . ?
C13 C14 C15 C16 0.8(12) . . . . ?
C14 C15 C16 C17 0.2(12) . . . . ?
C13 C12 C17 C16 0.6(10) . . . . ?
C13 C12 C17 P1 174.0(5) . . . . ?
C15 C16 C17 C12 -0.9(11) . . . . ?
C15 C16 C17 P1 -173.9(6) . . . . ?
C1 P1 C17 C12 154.3(5) . . . . ?
C11 P1 C17 C12 -98.0(6) . . . . ?
Co1 P1 C17 C12 30.0(6) . . . . ?
C1 P1 C17 C16 -32.6(7) . . . . ?
C11 P1 C17 C16 75.1(7) . . . . ?
Co1 P1 C17 C16 -156.9(5) . . . . ?
C23 C18 C19 C20 -1.2(13) . . . . ?
C18 C19 C20 C21 3.6(15) . . . . ?
C19 C20 C21 C22 -4.8(16) . . . . ?
C20 C21 C22 C23 3.7(15) . . . . ?
C21 C22 C23 C18 -1.3(12) . . . . ?
C21 C22 C23 P2 -175.6(7) . . . . ?
C19 C18 C23 C22 0.0(12) . . . . ?
C19 C18 C23 P2 174.7(6) . . . . ?
C29 P2 C23 C22 79.0(7) . . . . ?
C2 P2 C23 C22 -29.5(7) . . . . ?
Co1 P2 C23 C22 -151.0(6) . . . . ?
C29 P2 C23 C18 -95.4(6) . . . . ?
C2 P2 C23 C18 156.2(6) . . . . ?
Co1 P2 C23 C18 34.6(6) . . . . ?
C29 C24 C25 C26 1.5(15) . . . . ?
C24 C25 C26 C27 -1.2(18) . . . . ?
C25 C26 C27 C28 0.5(24) . . . . ?
C26 C27 C28 C29 -0.2(26) . . . . ?
C25 C24 C29 C28 -1.2(14) . . . . ?
C25 C24 C29 P2 -177.9(7) . . . . ?
C27 C28 C29 C24 0.5(20) . . . . ?
C27 C28 C29 P2 177.0(12) . . . . ?
C23 P2 C29 C24 59.4(7) . . . . ?
C2 P2 C29 C24 169.8(7) . . . . ?
Co1 P2 C29 C24 -68.2(7) . . . . ?
C23 P2 C29 C28 -117.0(10) . . . . ?
C2 P2 C29 C28 -6.6(10) . . . . ?
Co1 P2 C29 C28 115.3(9) . . . . ?
C35 C30 C31 C32 0.6(15) . . . . ?
C32 C33 C34 C35 -3.5(22) . . . . ?
C35 C30X C31X C32 -14.5(43) . . . . ?
C32 C33X C34X C35 13.3(35) . . . . ?
C34 C33 C32 C31X -54.2(18) . . . . ?
C34 C33 C32 C31 5.5(22) . . . . ?
C34 C33 C32 C33X 79.2(20) . . . . ?
C30X C31X C32 C33 67.0(29) . . . . ?
C30X C31X C32 C31 -62.6(28) . . . . ?
C30X C31X C32 C33X 38.2(34) . . . . ?
C30 C31 C32 C33 -4.0(18) . . . . ?
C30 C31 C32 C31X 59.1(16) . . . . ?
C30 C31 C32 C33X -43.2(15) . . . . ?
C34X C33X C32 C33 -84.8(26) . . . . ?
C34X C33X C32 C31X -36.9(29) . . . . ?
C34X C33X C32 C31 37.8(26) . . . . ?
C31X C30X C35 C34 -47.7(24) . . . . ?
C31X C30X C35 C34X -16.8(32) . . . . ?
C31X C30X C35 C30 77.2(24) . . . . ?
C31X C30X C35 P3 -175.4(20) . . . . ?
C33 C34 C35 C30X 57.0(15) . . . . ?
C33 C34 C35 C34X -86.5(19) . . . . ?
C33 C34 C35 C30 0.0(17) . . . . ?
C33 C34 C35 P3 -177.0(9) . . . . ?
C33X C34X C35 C30X 13.5(34) . . . . ?
C33X C34X C35 C34 56.0(24) . . . . ?
C33X C34X C35 C30 -56.9(28) . . . . ?
C33X C34X C35 P3 174.3(21) . . . . ?
C31 C30 C35 C30X -64.3(15) . . . . ?
C31 C30 C35 C34 1.1(15) . . . . ?
C31 C30 C35 C34X 51.9(17) . . . . ?
C31 C30 C35 P3 178.3(8) . . . . ?
C3 P3 C35 C30X 110.1(14) . . . . ?
C41 P3 C35 C30X -139.5(14) . . . . ?
Co1 P3 C35 C30X -13.9(14) . . . . ?
C3 P3 C35 C34 4.9(10) . . . . ?
C41 P3 C35 C34 115.3(9) . . . . ?
Co1 P3 C35 C34 -119.1(9) . . . . ?
C3 P3 C35 C34X -49.7(15) . . . . ?
C41 P3 C35 C34X 60.7(15) . . . . ?
Co1 P3 C35 C34X -173.7(14) . . . . ?
C3 P3 C35 C30 -172.0(6) . . . . ?
C41 P3 C35 C30 -61.6(7) . . . . ?
Co1 P3 C35 C30 64.0(7) . . . . ?
C41 C36 C37 C38 1.7(13) . . . . ?
C36 C37 C38 C39 -2.5(15) . . . . ?
C37 C38 C39 C40 2.9(17) . . . . ?
C38 C39 C40 C41 -2.6(16) . . . . ?
C37 C36 C41 C40 -1.4(12) . . . . ?
C37 C36 C41 P3 177.5(6) . . . . ?
C39 C40 C41 C36 1.9(13) . . . . ?
C39 C40 C41 P3 -177.0(7) . . . . ?
C3 P3 C41 C36 -165.0(6) . . . . ?
C35 P3 C41 C36 87.0(7) . . . . ?
Co1 P3 C41 C36 -41.8(7) . . . . ?
C3 P3 C41 C40 14.0(8) . . . . ?
C35 P3 C41 C40 -94.1(7) . . . . ?
Co1 P3 C41 C40 137.1(6) . . . . ?
