#------------------------------------------------------------------------------
#$Date: 2025-01-07 12:11:53 +0200 (Tue, 07 Jan 2025) $
#$Revision: 297170 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/28/7012841.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_7012841
loop_
_publ_author_name
'Iwatsuki, Satoshi'
'Kashiwamura, Shinsaku'
'Kashiwabara, Kazuo'
'Suzuki, Takayoshi'
'Takagi, Hideo D.'
_publ_section_title
;
 Syntheses, crystal structures and isomerization kinetics of a series
 of [Co(dtc)₂{P(OMe)₃₋ₙPhₙ}₂]⁺ (n = 0--2) complexes
 (dtc⁻ = N,N-dimethyldithiocarbamate): role of σ-donicity, π-acidity,
 and cone angle of the P-ligands in the trans influence and trans effect
;
_journal_coden_ASTM              DTARAF
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              2280
_journal_page_last               2292
_journal_paper_doi               10.1039/b301712e
_journal_year                    2003
_chemical_formula_moiety         'C32 H38 Co N2 O2 P2 S4 1+, F6 P 1-'
_chemical_formula_sum            'C32 H38 Co F6 N2 O2 P3 S4'
_chemical_formula_weight         876.72
_chemical_name_common            cis-[Co(dtc)₂(P(OMe)Ph₂)₂]PF₆
_chemical_name_systematic
; 
cis-Bis(N,N-dimethyldithiocarbamato)bis(methyl diphenylphosphinite)cobalt(III) 
Hexafluorophosphate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.893(6)
_cell_length_b                   25.288(3)
_cell_length_c                   16.688(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     7973(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_molecular_graphics    'ORTEP in teXsan'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.1470
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13392
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        0.99
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.820
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         11635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.2147
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1606
_reflns_number_gt                4255
_reflns_number_total             11635
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            b301712e.txt
_cod_data_source_block           cisPPh2OMe
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7012841
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -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_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
Co Co 0.19322(2) 0.441718(19) 0.35750(3) 0.03895(13) Uani 1 1 d . . .
S1 S 0.09902(5) 0.38785(4) 0.33580(6) 0.0465(2) Uani 1 1 d . . .
S2 S 0.19551(5) 0.42707(4) 0.22225(5) 0.0461(2) Uani 1 1 d . . .
S3 S 0.27000(5) 0.51068(4) 0.35061(7) 0.0548(3) Uani 1 1 d . . .
S4 S 0.12241(6) 0.51382(4) 0.33332(7) 0.0557(3) Uani 1 1 d . . .
P1 P 0.27492(5) 0.37754(4) 0.36548(6) 0.0413(2) Uani 1 1 d . . .
P2 P 0.19046(5) 0.45272(4) 0.49099(6) 0.0444(2) Uani 1 1 d . . .
P3 P 0.00892(9) 0.29844(6) 0.90055(9) 0.0828(4) Uani 1 1 d . . .
F1 F -0.0644(2) 0.32409(19) 0.8808(3) 0.1669(17) Uani 1 1 d . . .
F2 F -0.0296(3) 0.2463(2) 0.9113(3) 0.219(3) Uani 1 1 d . . .
F3 F 0.0211(4) 0.2884(3) 0.8150(3) 0.273(4) Uani 1 1 d . . .
F4 F -0.0035(2) 0.3077(3) 0.9889(3) 0.201(3) Uani 1 1 d . . .
F5 F 0.0462(3) 0.3500(2) 0.8939(5) 0.267(4) Uani 1 1 d . . .
F6 F 0.0806(2) 0.2741(2) 0.9266(3) 0.196(2) Uani 1 1 d . . .
O1 O 0.27551(14) 0.34814(10) 0.45035(14) 0.0530(7) Uani 1 1 d . . .
O4 O 0.27055(13) 0.45092(11) 0.52348(15) 0.0545(7) Uani 1 1 d . . .
N1 N 0.09387(17) 0.35828(13) 0.18113(19) 0.0510(8) Uani 1 1 d . . .
N2 N 0.2017(2) 0.60265(15) 0.3301(3) 0.0778(12) Uani 1 1 d . . .
C1 C 0.12416(18) 0.38669(14) 0.2369(2) 0.0424(8) Uani 1 1 d . . .
C2 C 0.0334(2) 0.32443(18) 0.1983(3) 0.0688(12) Uani 1 1 d . . .
H2A H -0.0007 0.3438 0.2292 0.083 Uiso 1 1 calc R . .
H2B H 0.0489 0.2941 0.2282 0.083 Uiso 1 1 calc R . .
H2C H 0.0122 0.3131 0.1490 0.083 Uiso 1 1 calc R . .
C3 C 0.1223(3) 0.3574(2) 0.0995(3) 0.0790(15) Uani 1 1 d . . .
H3A H 0.1518 0.3268 0.0928 0.099 Uiso 1 1 calc R . .
H3B H 0.1496 0.3888 0.0903 0.099 Uiso 1 1 calc R . .
H3C H 0.0839 0.3559 0.0618 0.099 Uiso 1 1 calc R . .
C4 C 0.1983(2) 0.55052(15) 0.3366(2) 0.0554(11) Uani 1 1 d . . .
C5 C 0.2687(4) 0.6298(2) 0.3401(4) 0.111(2) Uani 1 1 d . . .
H5A H 0.2904 0.6187 0.3893 0.129 Uiso 1 1 calc R . .
H5B H 0.2607 0.6672 0.3415 0.129 Uiso 1 1 calc R . .
H5C H 0.2993 0.6213 0.2960 0.129 Uiso 1 1 calc R . .
C6 C 0.1373(4) 0.6340(2) 0.3180(4) 0.115(2) Uani 1 1 d . . .
H6A H 0.1466 0.6702 0.3316 0.137 Uiso 1 1 calc R . .
H6B H 0.1002 0.6205 0.3516 0.137 Uiso 1 1 calc R . .
H6C H 0.1231 0.6318 0.2629 0.137 Uiso 1 1 calc R . .
C11 C 0.2691(2) 0.32243(14) 0.2958(2) 0.0451(9) Uani 1 1 d . . .
C12 C 0.2103(2) 0.28902(15) 0.3016(3) 0.0568(11) Uani 1 1 d . . .
H12 H 0.1775 0.2943 0.3424 0.070 Uiso 1 1 calc R . .
C13 C 0.2003(2) 0.24819(17) 0.2475(3) 0.0672(12) Uani 1 1 d . . .
H13 H 0.1607 0.2265 0.2519 0.082 Uiso 1 1 calc R . .
C14 C 0.2480(3) 0.23967(19) 0.1881(3) 0.0775(15) Uani 1 1 d . . .
H14 H 0.2399 0.2134 0.1502 0.092 Uiso 1 1 calc R . .
C15 C 0.3082(3) 0.26993(19) 0.1840(3) 0.0771(14) Uani 1 1 d . . .
H15 H 0.3424 0.2623 0.1457 0.095 Uiso 1 1 calc R . .
C16 C 0.3185(2) 0.31136(17) 0.2360(3) 0.0612(12) Uani 1 1 d . . .
H16 H 0.3588 0.3322 0.2313 0.075 Uiso 1 1 calc R . .
C17 C 0.36213(19) 0.40667(15) 0.3536(2) 0.0470(9) Uani 1 1 d . . .
C18 C 0.3836(2) 0.42935(15) 0.2808(3) 0.0553(10) Uani 1 1 d . . .
H18 H 0.3552 0.4259 0.2356 0.069 Uiso 1 1 calc R . .
C19 C 0.4466(2) 0.45680(18) 0.2759(3) 0.0669(13) Uani 1 1 d . . .
H19 H 0.4611 0.4712 0.2273 0.081 Uiso 1 1 calc R . .
C20 C 0.4876(2) 0.4628(2) 0.3428(4) 0.0811(16) Uani 1 1 d . . .
H20 H 0.5297 0.4817 0.3393 0.096 Uiso 1 1 calc R . .
C21 C 0.4681(2) 0.4419(2) 0.4142(4) 0.0782(15) Uani 1 1 d . . .
H21 H 0.4967 0.4465 0.4590 0.095 Uiso 1 1 calc R . .
C22 C 0.4052(2) 0.41332(18) 0.4204(3) 0.0625(12) Uani 1 1 d . . .
H22 H 0.3920 0.3987 0.4694 0.077 Uiso 1 1 calc R . .
C23 C 0.3162(3) 0.30033(19) 0.4654(3) 0.0804(15) Uani 1 1 d . . .
H23A H 0.3271 0.2979 0.5214 0.100 Uiso 1 1 calc R . .
H23B H 0.3594 0.3015 0.4351 0.100 Uiso 1 1 calc R . .
H23C H 0.2890 0.2700 0.4495 0.100 Uiso 1 1 calc R . .
C31 C 0.1586(2) 0.51725(16) 0.5219(2) 0.0497(10) Uani 1 1 d . . .
C32 C 0.0865(2) 0.5271(2) 0.5272(3) 0.0736(14) Uani 1 1 d . . .
H32 H 0.0544 0.4995 0.5202 0.089 Uiso 1 1 calc R . .
C33 C 0.0618(3) 0.5776(2) 0.5430(3) 0.0873(17) Uani 1 1 d . . .
H33 H 0.0133 0.5838 0.5462 0.101 Uiso 1 1 calc R . .
C34 C 0.1079(3) 0.6181(2) 0.5537(3) 0.0810(16) Uani 1 1 d . . .
H34 H 0.0910 0.6520 0.5639 0.094 Uiso 1 1 calc R . .
C35 C 0.1793(3) 0.6091(2) 0.5495(3) 0.0799(15) Uani 1 1 d . . .
H35 H 0.2108 0.6369 0.5576 0.099 Uiso 1 1 calc R . .
C36 C 0.2050(2) 0.55922(16) 0.5334(3) 0.0592(11) Uani 1 1 d . . .
H36 H 0.2535 0.5536 0.5302 0.069 Uiso 1 1 calc R . .
C37 C 0.1384(2) 0.40823(17) 0.5535(2) 0.0542(10) Uani 1 1 d . . .
C38 C 0.1211(2) 0.35777(18) 0.5272(2) 0.0569(11) Uani 1 1 d . . .
H38 H 0.1372 0.3462 0.4775 0.070 Uiso 1 1 calc R . .
C39 C 0.0802(2) 0.32447(19) 0.5737(3) 0.0684(12) Uani 1 1 d . . .
H39 H 0.0685 0.2910 0.5549 0.083 Uiso 1 1 calc R . .
C40 C 0.0568(3) 0.3408(2) 0.6476(3) 0.0838(16) Uani 1 1 d . . .
H40 H 0.0278 0.3188 0.6780 0.103 Uiso 1 1 calc R . .
C41 C 0.0762(3) 0.3894(3) 0.6766(3) 0.0911(17) Uani 1 1 d . . .
H41 H 0.0630 0.3994 0.7282 0.112 Uiso 1 1 calc R . .
C42 C 0.1150(3) 0.4236(2) 0.6300(3) 0.0783(14) Uani 1 1 d . . .
H42 H 0.1259 0.4571 0.6492 0.097 Uiso 1 1 calc R . .
C43 C 0.2907(3) 0.4416(2) 0.6052(3) 0.0796(15) Uani 1 1 d . . .
H43A H 0.2807 0.4056 0.6191 0.102 Uiso 1 1 calc R . .
H43B H 0.2645 0.4648 0.6397 0.102 Uiso 1 1 calc R . .
H43C H 0.3404 0.4483 0.6114 0.102 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
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 Co P2 92.68(4) . . ?
P1 Co S1 96.59(4) . . ?
P2 Co S1 102.38(4) . . ?
P1 Co S3 96.83(4) . . ?
P2 Co S3 88.28(4) . . ?
S1 Co S3 162.42(4) . . ?
P1 Co S2 85.89(4) . . ?
P2 Co S2 177.78(4) . . ?
S1 Co S2 76.13(4) . . ?
S3 Co S2 93.57(4) . . ?
P1 Co S4 170.12(4) . . ?
P2 Co S4 93.58(4) . . ?
S1 Co S4 89.52(4) . . ?
S3 Co S4 75.73(4) . . ?
S2 Co S4 88.07(4) . . ?
C1 S1 Co 86.95(13) . . ?
C1 S2 Co 86.60(12) . . ?
C4 S3 Co 87.33(15) . . ?
C4 S4 Co 86.36(13) . . ?
O1 P1 C17 106.19(17) . . ?
O1 P1 C11 102.14(16) . . ?
C17 P1 C11 107.20(17) . . ?
O1 P1 Co 113.17(10) . . ?
C17 P1 Co 108.93(12) . . ?
C11 P1 Co 118.37(12) . . ?
O4 P2 C31 103.99(16) . . ?
O4 P2 C37 107.29(16) . . ?
C31 P2 C37 102.36(19) . . ?
O4 P2 Co 108.01(10) . . ?
C31 P2 Co 113.63(13) . . ?
C37 P2 Co 120.25(14) . . ?
F3 P3 F5 90.3(4) . . ?
F3 P3 F4 178.9(4) . . ?
F5 P3 F4 90.6(4) . . ?
F3 P3 F2 92.3(4) . . ?
F5 P3 F2 177.4(5) . . ?
F4 P3 F2 86.8(3) . . ?
F3 P3 F6 93.9(4) . . ?
F5 P3 F6 87.5(4) . . ?
F4 P3 F6 85.6(3) . . ?
F2 P3 F6 92.3(3) . . ?
F3 P3 F1 90.3(4) . . ?
F5 P3 F1 92.3(3) . . ?
F4 P3 F1 90.2(3) . . ?
F2 P3 F1 87.8(3) . . ?
F6 P3 F1 175.8(3) . . ?
C23 O1 P1 122.9(3) . . ?
C43 O4 P2 125.1(3) . . ?
C1 N1 C2 121.7(3) . . ?
C1 N1 C3 120.7(3) . . ?
C2 N1 C3 117.5(3) . . ?
C4 N2 C5 120.2(4) . . ?
C4 N2 C6 120.7(4) . . ?
C5 N2 C6 119.0(4) . . ?
N1 C1 S2 124.9(3) . . ?
N1 C1 S1 124.9(3) . . ?
S2 C1 S1 110.2(2) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C4 S3 124.2(4) . . ?
N2 C4 S4 125.3(3) . . ?
S3 C4 S4 110.5(2) . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C16 C11 C12 117.4(4) . . ?
C16 C11 P1 124.9(3) . . ?
C12 C11 P1 117.8(3) . . ?
C13 C12 C11 120.9(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.3(5) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 119.8(5) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 120.7(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 120.7(4) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C22 C17 C18 118.4(4) . . ?
C22 C17 P1 119.5(3) . . ?
C18 C17 P1 121.5(3) . . ?
C19 C18 C17 120.5(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.7(5) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C19 121.3(5) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 120.0(5) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C17 C22 C21 120.1(4) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C32 C31 C36 118.3(4) . . ?
C32 C31 P2 120.3(3) . . ?
C36 C31 P2 121.2(3) . . ?
C33 C32 C31 120.5(5) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 120.0(5) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 C36 120.5(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.3(4) . . ?
C35 C36 H36 119.8 . . ?
C31 C36 H36 119.8 . . ?
C38 C37 C42 117.8(4) . . ?
C38 C37 P2 121.0(3) . . ?
C42 C37 P2 121.3(4) . . ?
C39 C38 C37 121.0(4) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C40 C39 C38 120.1(5) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C41 C40 C39 119.9(5) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 120.4(5) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 120.6(5) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
O4 C43 H43A 109.5 . . ?
O4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
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
Co P1 2.2437(11) . ?
Co P2 2.2456(11) . ?
Co S1 2.2703(12) . ?
Co S3 2.2712(12) . ?
Co S2 2.2877(11) . ?
Co S4 2.2972(11) . ?
S1 C1 1.718(4) . ?
S2 C1 1.709(4) . ?
S3 C4 1.704(4) . ?
S4 C4 1.709(4) . ?
P1 O1 1.600(3) . ?
P1 C17 1.816(4) . ?
P1 C11 1.818(4) . ?
P2 O4 1.608(3) . ?
P2 C31 1.814(4) . ?
P2 C37 1.822(4) . ?
P3 F3 1.468(4) . ?
P3 F5 1.487(5) . ?
P3 F4 1.512(4) . ?
P3 F2 1.517(4) . ?
P3 F6 1.549(4) . ?
P3 F1 1.564(4) . ?
O1 C23 1.454(5) . ?
O4 C43 1.435(5) . ?
N1 C1 1.308(4) . ?
N1 C2 1.456(5) . ?
N1 C3 1.464(5) . ?
N2 C4 1.324(5) . ?
N2 C5 1.450(7) . ?
N2 C6 1.465(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C11 C16 1.394(5) . ?
C11 C12 1.399(5) . ?
C12 C13 1.385(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.357(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.372(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.374(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.390(5) . ?
C17 C18 1.403(5) . ?
C18 C19 1.379(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.368(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.354(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.394(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C31 C32 1.389(5) . ?
C31 C36 1.389(5) . ?
C32 C33 1.386(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.356(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.371(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.378(6) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.389(6) . ?
C37 C42 1.406(6) . ?
C38 C39 1.380(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.374(6) . ?
C39 H39 0.9300 . ?
C40 C41 1.373(7) . ?
C40 H40 0.9300 . ?
C41 C42 1.373(7) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
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 Co S1 C1 -81.91(12) . . . . ?
P2 Co S1 C1 -176.13(12) . . . . ?
S3 Co S1 C1 57.66(19) . . . . ?
S2 Co S1 C1 2.19(12) . . . . ?
S4 Co S1 C1 90.32(12) . . . . ?
P1 Co S2 C1 95.63(12) . . . . ?
P2 Co S2 C1 45.7(11) . . . . ?
S1 Co S2 C1 -2.20(12) . . . . ?
S3 Co S2 C1 -167.76(12) . . . . ?
S4 Co S2 C1 -92.19(12) . . . . ?
P1 Co S3 C4 175.03(15) . . . . ?
P2 Co S3 C4 -92.47(15) . . . . ?
S1 Co S3 C4 35.5(2) . . . . ?
S2 Co S3 C4 88.75(15) . . . . ?
S4 Co S3 C4 1.66(14) . . . . ?
P1 Co S4 C4 -43.6(3) . . . . ?
P2 Co S4 C4 85.65(15) . . . . ?
S1 Co S4 C4 -171.97(14) . . . . ?
S3 Co S4 C4 -1.66(14) . . . . ?
S2 Co S4 C4 -95.84(14) . . . . ?
P2 Co P1 O1 23.98(12) . . . . ?
S1 Co P1 O1 -78.81(12) . . . . ?
S3 Co P1 O1 112.57(12) . . . . ?
S2 Co P1 O1 -154.32(12) . . . . ?
S4 Co P1 O1 153.3(3) . . . . ?
P2 Co P1 C17 -93.88(14) . . . . ?
S1 Co P1 C17 163.33(13) . . . . ?
S3 Co P1 C17 -5.29(14) . . . . ?
S2 Co P1 C17 87.82(14) . . . . ?
S4 Co P1 C17 35.4(3) . . . . ?
P2 Co P1 C11 143.41(15) . . . . ?
S1 Co P1 C11 40.61(15) . . . . ?
S3 Co P1 C11 -128.01(15) . . . . ?
S2 Co P1 C11 -34.89(15) . . . . ?
S4 Co P1 C11 -87.3(3) . . . . ?
P1 Co P2 O4 42.33(11) . . . . ?
S1 Co P2 O4 139.68(11) . . . . ?
S3 Co P2 O4 -54.43(11) . . . . ?
S2 Co P2 O4 92.2(11) . . . . ?
S4 Co P2 O4 -130.02(11) . . . . ?
P1 Co P2 C31 157.15(15) . . . . ?
S1 Co P2 C31 -105.50(15) . . . . ?
S3 Co P2 C31 60.38(15) . . . . ?
S2 Co P2 C31 -153.0(11) . . . . ?
S4 Co P2 C31 -15.20(15) . . . . ?
P1 Co P2 C37 -81.13(16) . . . . ?
S1 Co P2 C37 16.22(16) . . . . ?
S3 Co P2 C37 -177.90(16) . . . . ?
S2 Co P2 C37 -31.3(11) . . . . ?
S4 Co P2 C37 106.51(16) . . . . ?
C17 P1 O1 C23 -70.1(3) . . . . ?
C11 P1 O1 C23 42.1(4) . . . . ?
Co P1 O1 C23 170.5(3) . . . . ?
C31 P2 O4 C43 77.4(3) . . . . ?
C37 P2 O4 C43 -30.6(4) . . . . ?
Co P2 O4 C43 -161.6(3) . . . . ?
C2 N1 C1 S2 179.5(3) . . . . ?
C3 N1 C1 S2 2.8(5) . . . . ?
C2 N1 C1 S1 0.8(5) . . . . ?
C3 N1 C1 S1 -175.9(3) . . . . ?
Co S2 C1 N1 -175.9(3) . . . . ?
Co S2 C1 S1 3.01(16) . . . . ?
Co S1 C1 N1 175.9(3) . . . . ?
Co S1 C1 S2 -3.03(16) . . . . ?
C5 N2 C4 S3 -4.1(7) . . . . ?
C6 N2 C4 S3 179.9(4) . . . . ?
C5 N2 C4 S4 175.2(4) . . . . ?
C6 N2 C4 S4 -0.9(7) . . . . ?
Co S3 C4 N2 177.0(4) . . . . ?
Co S3 C4 S4 -2.3(2) . . . . ?
Co S4 C4 N2 -177.0(4) . . . . ?
Co S4 C4 S3 2.3(2) . . . . ?
O1 P1 C11 C16 -121.2(3) . . . . ?
C17 P1 C11 C16 -9.8(4) . . . . ?
Co P1 C11 C16 113.8(3) . . . . ?
O1 P1 C11 C12 59.8(3) . . . . ?
C17 P1 C11 C12 171.3(3) . . . . ?
Co P1 C11 C12 -65.2(3) . . . . ?
C16 C11 C12 C13 -3.0(6) . . . . ?
P1 C11 C12 C13 176.1(3) . . . . ?
C11 C12 C13 C14 0.6(7) . . . . ?
C12 C13 C14 C15 3.3(7) . . . . ?
C13 C14 C15 C16 -4.7(7) . . . . ?
C14 C15 C16 C11 2.2(7) . . . . ?
C12 C11 C16 C15 1.6(6) . . . . ?
P1 C11 C16 C15 -177.4(3) . . . . ?
O1 P1 C17 C22 -17.9(3) . . . . ?
C11 P1 C17 C22 -126.6(3) . . . . ?
Co P1 C17 C22 104.2(3) . . . . ?
O1 P1 C17 C18 171.0(3) . . . . ?
C11 P1 C17 C18 62.4(3) . . . . ?
Co P1 C17 C18 -66.8(3) . . . . ?
C22 C17 C18 C19 1.0(6) . . . . ?
P1 C17 C18 C19 172.2(3) . . . . ?
C17 C18 C19 C20 -1.3(6) . . . . ?
C18 C19 C20 C21 0.7(7) . . . . ?
C19 C20 C21 C22 0.2(8) . . . . ?
C18 C17 C22 C21 -0.2(6) . . . . ?
P1 C17 C22 C21 -171.5(3) . . . . ?
C20 C21 C22 C17 -0.5(7) . . . . ?
O4 P2 C31 C32 -159.6(3) . . . . ?
C37 P2 C31 C32 -48.0(4) . . . . ?
Co P2 C31 C32 83.2(4) . . . . ?
O4 P2 C31 C36 26.5(4) . . . . ?
C37 P2 C31 C36 138.1(3) . . . . ?
Co P2 C31 C36 -90.7(3) . . . . ?
C36 C31 C32 C33 0.6(7) . . . . ?
P2 C31 C32 C33 -173.6(4) . . . . ?
C31 C32 C33 C34 -0.3(8) . . . . ?
C32 C33 C34 C35 -0.4(8) . . . . ?
C33 C34 C35 C36 0.8(8) . . . . ?
C34 C35 C36 C31 -0.6(7) . . . . ?
C32 C31 C36 C35 -0.1(6) . . . . ?
P2 C31 C36 C35 173.9(4) . . . . ?
O4 P2 C37 C38 -100.6(3) . . . . ?
C31 P2 C37 C38 150.3(3) . . . . ?
Co P2 C37 C38 23.3(4) . . . . ?
O4 P2 C37 C42 78.9(4) . . . . ?
C31 P2 C37 C42 -30.2(4) . . . . ?
Co P2 C37 C42 -157.3(3) . . . . ?
C42 C37 C38 C39 2.1(6) . . . . ?
P2 C37 C38 C39 -178.4(3) . . . . ?
C37 C38 C39 C40 -0.9(7) . . . . ?
C38 C39 C40 C41 -2.4(8) . . . . ?
C39 C40 C41 C42 4.4(9) . . . . ?
C40 C41 C42 C37 -3.2(8) . . . . ?
C38 C37 C42 C41 -0.1(7) . . . . ?
P2 C37 C42 C41 -179.6(4) . . . . ?
