#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:54:10 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289493 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714804.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_7714804
loop_
_publ_author_name
'Gioftsidou, Dimitra K.'
'Kallitsakis, Michael G.'
'Kavaratzi, Konstantina'
'Hatzidimitriou, Antonios G.'
'Terzidis, Michael A.'
'Lykakis, Ioannis N.'
'Angaridis, Panagiotis A.'
_publ_section_title
;
 Synergy of redox-activity and hemilability in thioamidato cobalt(III)
 complexes for the chemoselective reduction of nitroarenes to anilines:
 catalytic and mechanistic investigation.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1469
_journal_page_last               1481
_journal_paper_doi               10.1039/d3dt02923a
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C36 H32 Co1 F6 N2 O0.25 P3 S2'
_chemical_formula_sum            'C36 H32 Co F6 N2 O0.25 P3 S2'
_chemical_formula_weight         826.64
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2020-04-09 deposited with the CCDC.	2023-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6502(5)
_cell_length_b                   13.2027(5)
_cell_length_c                   22.5410(8)
_cell_measurement_reflns_used    228
_cell_measurement_temperature    295
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     3764.7(2)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            24737
_diffrn_reflns_theta_full        25.900
_diffrn_reflns_theta_max         26.428
_diffrn_reflns_theta_min         2.230
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.754
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1688
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.72
_refine_ls_abs_structure_details 'Flack (1983), 6384 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.036(12)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         5868
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.0006429
_refine_ls_shift/su_mean         0.0000368
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.75 1.94 0.638 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0541
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0521
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                5868
_reflns_number_total             7688
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.57
_oxford_diffrn_Wilson_scale      56.50
_oxford_refine_ls_r_factor_ref   0.0305
_oxford_refine_ls_scale          0.18385(5)
_oxford_reflns_number_all        6476
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d3dt02923a2.cif
_cod_data_source_block           I_CCDC5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7714799--7714804.cif.
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C36 H32 Co1 F6 N2 O0.25 P3 S2'
_cod_database_code               7714804
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
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Co1 Co 0.27360(3) 0.60929(3) 0.312135(16) 0.0405 1.0000 Uani . U . . . .
P1 P 0.39742(6) 0.59178(6) 0.38161(3) 0.0437 1.0000 Uani . U . . . .
P2 P 0.37319(6) 0.51205(6) 0.25423(3) 0.0438 1.0000 Uani . . . . . .
P3 P 0.80942(9) 0.43678(8) 0.39669(6) 0.0806 1.0000 Uani . U . . . .
S1 S 0.16639(7) 0.47467(7) 0.33279(4) 0.0624 1.0000 Uani . . . . . .
S2 S 0.34184(6) 0.76501(5) 0.28870(3) 0.0429 1.0000 Uani . U . . . .
N1 N 0.15552(17) 0.6127(2) 0.25572(10) 0.0472 1.0000 Uani . U . . . .
N2 N 0.19697(18) 0.71058(18) 0.35954(10) 0.0425 1.0000 Uani . . . . . .
F1 F 0.7216(3) 0.3581(3) 0.3982(2) 0.1783 1.0000 Uani . . . . . .
F2 F 0.89705(18) 0.52051(17) 0.39098(11) 0.0874 1.0000 Uani . U . . . .
F3 F 0.8474(3) 0.4146(3) 0.46048(13) 0.1404 1.0000 Uani . . . . . .
F4 F 0.7317(2) 0.5202(2) 0.42279(13) 0.1213 1.0000 Uani . . . . . .
F5 F 0.7694(3) 0.4650(2) 0.33173(12) 0.1322 1.0000 Uani . . . . . .
F6 F 0.8851(3) 0.3575(2) 0.36966(18) 0.1543 1.0000 Uani . . . . . .
C1 C 0.0979(3) 0.5343(3) 0.27567(14) 0.0581 1.0000 Uani . U . . . .
C2 C -0.0011(3) 0.5144(3) 0.25236(19) 0.0786 1.0000 Uani . . . . . .
C3 C -0.0380(3) 0.5819(4) 0.2096(2) 0.0898 1.0000 Uani . . . . . .
C4 C 0.0195(3) 0.6617(3) 0.19135(18) 0.0764 1.0000 Uani . . . . . .
C5 C 0.1177(3) 0.6773(3) 0.21544(14) 0.0595 1.0000 Uani . . . . . .
C6 C 0.2446(2) 0.7962(2) 0.33983(13) 0.0488 1.0000 Uani . . . . . .
C7 C 0.2155(3) 0.8881(3) 0.36150(16) 0.0733 1.0000 Uani . . . . . .
C8 C 0.1351(3) 0.8932(3) 0.40317(19) 0.0846 1.0000 Uani . . . . . .
C9 C 0.0847(3) 0.8051(3) 0.42121(17) 0.0726 1.0000 Uani . . . . . .
C10 C 0.1175(2) 0.7147(3) 0.39843(14) 0.0538 1.0000 Uani . . . . . .
C11 C 0.4351(3) 0.7044(3) 0.42185(13) 0.0510 1.0000 Uani . U . . . .
C12 C 0.3667(3) 0.7414(3) 0.46431(14) 0.0602 1.0000 Uani . . . . . .
C13 C 0.3875(4) 0.8321(3) 0.49291(16) 0.0733 1.0000 Uani . . . . . .
C14 C 0.4792(4) 0.8851(3) 0.47970(17) 0.0808 1.0000 Uani . . . . . .
C15 C 0.5490(4) 0.8461(3) 0.43925(18) 0.0861 1.0000 Uani . . . . . .
C16 C 0.5252(3) 0.7553(3) 0.40938(15) 0.0724 1.0000 Uani . . . . . .
C17 C 0.3724(3) 0.5003(2) 0.44130(13) 0.0595 1.0000 Uani . . . . . .
C18 C 0.2729(4) 0.4882(3) 0.46358(14) 0.0763 1.0000 Uani . . . . . .
C19 C 0.2530(4) 0.4225(3) 0.51082(18) 0.0981 1.0000 Uani . . . . . .
C20 C 0.3338(5) 0.3726(3) 0.5353(2) 0.1010 1.0000 Uani . . . . . .
C21 C 0.4356(5) 0.3855(4) 0.5143(2) 0.0973 1.0000 Uani . . . . . .
C22 C 0.4551(4) 0.4506(3) 0.46768(17) 0.0780 1.0000 Uani . . . . . .
C23 C 0.5128(3) 0.5438(3) 0.34190(14) 0.0569 1.0000 Uani . . . . . .
C24 C 0.4732(3) 0.4582(2) 0.30263(14) 0.0552 1.0000 Uani . . . . . .
C25 C 0.3069(3) 0.4098(2) 0.21548(15) 0.0587 1.0000 Uani . . . . . .
C26 C 0.3134(3) 0.3092(3) 0.23515(19) 0.0777 1.0000 Uani . . . . . .
C27 C 0.2552(4) 0.2349(3) 0.2070(2) 0.0942 1.0000 Uani . . . . . .
C28 C 0.1924(4) 0.2585(4) 0.1603(3) 0.1056 1.0000 Uani . . . . . .
C29 C 0.1867(4) 0.3563(4) 0.1391(2) 0.0971 1.0000 Uani . . . . . .
C30 C 0.2446(3) 0.4322(3) 0.16742(17) 0.0739 1.0000 Uani . . . . . .
C31 C 0.4462(3) 0.5769(2) 0.19609(15) 0.0567 1.0000 Uani . . . . . .
C32 C 0.5474(3) 0.5481(3) 0.1815(2) 0.1130 1.0000 Uani . . . . . .
C33 C 0.6001(4) 0.5959(4) 0.1348(3) 0.1500 1.0000 Uani . . . . . .
C34 C 0.5536(3) 0.6718(3) 0.1029(2) 0.0894 1.0000 Uani . . . . . .
C35 C 0.4549(3) 0.7032(3) 0.11813(16) 0.0672 1.0000 Uani . . . . . .
C36 C 0.4024(3) 0.6556(3) 0.16420(14) 0.0611 1.0000 Uani . . . . . .
H51 H 0.1602 0.7315 0.2026 0.0716 1.0000 Uiso R . . . . .
H242 H 0.5305 0.4318 0.2819 0.0655 1.0000 Uiso R . . . . .
H241 H 0.4409 0.4046 0.3259 0.0665 1.0000 Uiso R . . . . .
H41 H -0.0053 0.7023 0.1621 0.0932 1.0000 Uiso R . . . . .
H31 H -0.1048 0.5721 0.1943 0.1075 1.0000 Uiso R . . . . .
H21 H -0.0408 0.4596 0.2648 0.0953 1.0000 Uiso R . . . . .
H271 H 0.2593 0.1697 0.2216 0.1124 1.0000 Uiso R . . . . .
H232 H 0.5645 0.5200 0.3686 0.0677 1.0000 Uiso R . . . . .
H231 H 0.5407 0.5975 0.3178 0.0661 1.0000 Uiso R . . . . .
H211 H 0.4929 0.3512 0.5311 0.1168 1.0000 Uiso R . . . . .
H291 H 0.1463 0.3715 0.1064 0.1188 1.0000 Uiso R . . . . .
H161 H 0.5718 0.7303 0.3822 0.0879 1.0000 Uiso R . . . . .
H151 H 0.6120 0.8795 0.4305 0.1039 1.0000 Uiso R . . . . .
H141 H 0.4916 0.9468 0.4985 0.0983 1.0000 Uiso R . . . . .
H131 H 0.3393 0.8565 0.5209 0.0890 1.0000 Uiso R . . . . .
H121 H 0.3060 0.7063 0.4739 0.0725 1.0000 Uiso R . . . . .
H181 H 0.2173 0.5252 0.4471 0.0927 1.0000 Uiso R . . . . .
H191 H 0.1848 0.4143 0.5251 0.1175 1.0000 Uiso R . . . . .
H361 H 0.3359 0.6762 0.1727 0.0721 1.0000 Uiso R . . . . .
H341 H 0.5890 0.7034 0.0724 0.1078 1.0000 Uiso R . . . . .
H331 H 0.6661 0.5775 0.1254 0.1788 1.0000 Uiso R . . . . .
H321 H 0.5792 0.4971 0.2025 0.1353 1.0000 Uiso R . . . . .
H221 H 0.5225 0.4616 0.4544 0.0929 1.0000 Uiso R . . . . .
H261 H 0.3559 0.2931 0.2676 0.0928 1.0000 Uiso R . . . . .
H281 H 0.1533 0.2092 0.1426 0.1260 1.0000 Uiso R . . . . .
H101 H 0.0864 0.6544 0.4099 0.0645 1.0000 Uiso R . . . . .
H81 H 0.1135 0.9552 0.4195 0.1017 1.0000 Uiso R . . . . .
H71 H 0.2471 0.9442 0.3479 0.0875 1.0000 Uiso R . . . . .
H91 H 0.0303 0.8079 0.4486 0.0872 1.0000 Uiso R . . . . .
H351 H 0.4230 0.7557 0.0981 0.0810 1.0000 Uiso R . . . . .
H301 H 0.2390 0.4978 0.1529 0.0886 1.0000 Uiso R . . . . .
H201 H 0.3193 0.3298 0.5668 0.1222 1.0000 Uiso R . . . . .
O1 O 0.6824(18) 0.3354(17) 0.5589(9) 0.198(9) 0.2500 Uiso . . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645 1.1149
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720 0.8669
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Co 0.3494 0.9721 12.2841 4.2791 7.3409 0.2784 4.0034 13.5359 2.3488 71.1692
1.0118 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 . Co1 . P2 . 87.38(3) yes
P1 . Co1 . S1 . 101.16(3) yes
P2 . Co1 . S1 . 90.39(3) yes
P1 . Co1 . S2 . 89.44(3) yes
P2 . Co1 . S2 . 99.75(3) yes
S1 . Co1 . S2 . 165.70(4) yes
P1 . Co1 . N1 . 173.47(8) yes
P2 . Co1 . N1 . 93.68(7) yes
S1 . Co1 . N1 . 72.41(8) yes
S2 . Co1 . N1 . 96.72(8) yes
P1 . Co1 . N2 . 92.02(7) yes
P2 . Co1 . N2 . 172.34(7) yes
S1 . Co1 . N2 . 97.22(7) yes
S2 . Co1 . N2 . 72.60(7) yes
N1 . Co1 . N2 . 87.79(9) yes
Co1 . P1 . C11 . 116.96(10) yes
Co1 . P1 . C17 . 117.54(13) yes
C11 . P1 . C17 . 102.66(14) yes
Co1 . P1 . C23 . 104.70(11) yes
C11 . P1 . C23 . 108.74(16) yes
C17 . P1 . C23 . 105.58(16) yes
Co1 . P2 . C24 . 105.57(10) yes
Co1 . P2 . C25 . 116.81(10) yes
C24 . P2 . C25 . 108.64(16) yes
Co1 . P2 . C31 . 116.08(10) yes
C24 . P2 . C31 . 105.29(15) yes
C25 . P2 . C31 . 103.77(15) yes
F1 . P3 . F2 . 176.1(2) yes
F1 . P3 . F3 . 94.4(2) yes
F2 . P3 . F3 . 89.43(16) yes
F1 . P3 . F4 . 90.7(2) yes
F2 . P3 . F4 . 88.80(15) yes
F3 . P3 . F4 . 88.79(19) yes
F1 . P3 . F5 . 87.0(2) yes
F2 . P3 . F5 . 89.12(16) yes
F3 . P3 . F5 . 177.33(19) yes
F4 . P3 . F5 . 88.94(17) yes
F1 . P3 . F6 . 89.9(2) yes
F2 . P3 . F6 . 90.40(17) yes
F3 . P3 . F6 . 92.7(2) yes
F4 . P3 . F6 . 178.3(2) yes
F5 . P3 . F6 . 89.6(2) yes
Co1 . S1 . C1 . 78.05(11) yes
Co1 . S2 . C6 . 78.07(10) yes
Co1 . N1 . C1 . 100.3(2) yes
Co1 . N1 . C5 . 136.7(2) yes
C1 . N1 . C5 . 121.7(3) yes
Co1 . N2 . C6 . 99.78(17) yes
Co1 . N2 . C10 . 139.1(2) yes
C6 . N2 . C10 . 121.1(3) yes
S1 . C1 . N1 . 109.0(2) yes
S1 . C1 . C2 . 130.2(3) yes
N1 . C1 . C2 . 120.7(4) yes
C1 . C2 . C3 . 116.4(4) yes
C1 . C2 . H21 . 121.8 no
C3 . C2 . H21 . 121.9 no
C2 . C3 . C4 . 122.1(4) yes
C2 . C3 . H31 . 118.4 no
C4 . C3 . H31 . 119.5 no
C3 . C4 . C5 . 119.1(4) yes
C3 . C4 . H41 . 120.0 no
C5 . C4 . H41 . 120.8 no
C4 . C5 . N1 . 119.9(4) yes
C4 . C5 . H51 . 120.7 no
N1 . C5 . H51 . 119.4 no
S2 . C6 . N2 . 109.5(2) yes
S2 . C6 . C7 . 130.1(3) yes
N2 . C6 . C7 . 120.4(3) yes
C6 . C7 . C8 . 119.1(3) yes
C6 . C7 . H71 . 119.6 no
C8 . C7 . H71 . 121.3 no
C7 . C8 . C9 . 119.7(4) yes
C7 . C8 . H81 . 121.4 no
C9 . C8 . H81 . 118.9 no
C8 . C9 . C10 . 118.9(3) yes
C8 . C9 . H91 . 120.3 no
C10 . C9 . H91 . 120.8 no
C9 . C10 . N2 . 120.8(3) yes
C9 . C10 . H101 . 121.3 no
N2 . C10 . H101 . 117.9 no
P1 . C11 . C12 . 118.4(3) yes
P1 . C11 . C16 . 121.8(3) yes
C12 . C11 . C16 . 119.8(3) yes
C11 . C12 . C13 . 120.7(4) yes
C11 . C12 . H121 . 120.4 no
C13 . C12 . H121 . 118.9 no
C12 . C13 . C14 . 119.7(4) yes
C12 . C13 . H131 . 119.3 no
C14 . C13 . H131 . 121.0 no
C13 . C14 . C15 . 119.4(4) yes
C13 . C14 . H141 . 119.0 no
C15 . C14 . H141 . 121.5 no
C14 . C15 . C16 . 120.1(4) yes
C14 . C15 . H151 . 120.9 no
C16 . C15 . H151 . 119.0 no
C15 . C16 . C11 . 120.2(4) yes
C15 . C16 . H161 . 119.4 no
C11 . C16 . H161 . 120.4 no
P1 . C17 . C18 . 120.4(3) yes
P1 . C17 . C22 . 120.1(3) yes
C18 . C17 . C22 . 119.3(3) yes
C17 . C18 . C19 . 121.2(4) yes
C17 . C18 . H181 . 119.2 no
C19 . C18 . H181 . 119.6 no
C18 . C19 . C20 . 119.0(5) yes
C18 . C19 . H191 . 120.3 no
C20 . C19 . H191 . 120.7 no
C19 . C20 . C21 . 120.6(4) yes
C19 . C20 . H201 . 117.8 no
C21 . C20 . H201 . 121.5 no
C20 . C21 . C22 . 120.3(4) yes
C20 . C21 . H211 . 121.5 no
C22 . C21 . H211 . 118.2 no
C21 . C22 . C17 . 119.5(4) yes
C21 . C22 . H221 . 120.9 no
C17 . C22 . H221 . 119.6 no
P1 . C23 . C24 . 106.2(2) yes
P1 . C23 . H232 . 110.9 no
C24 . C23 . H232 . 110.7 no
P1 . C23 . H231 . 108.3 no
C24 . C23 . H231 . 110.0 no
H232 . C23 . H231 . 110.6 no
C23 . C24 . P2 . 106.8(2) yes
C23 . C24 . H242 . 108.3 no
P2 . C24 . H242 . 112.8 no
C23 . C24 . H241 . 111.4 no
P2 . C24 . H241 . 108.5 no
H242 . C24 . H241 . 109.1 no
P2 . C25 . C26 . 121.7(3) yes
P2 . C25 . C30 . 119.0(3) yes
C26 . C25 . C30 . 119.2(3) yes
C25 . C26 . C27 . 119.8(4) yes
C25 . C26 . H261 . 119.9 no
C27 . C26 . H261 . 120.3 no
C26 . C27 . C28 . 120.3(5) yes
C26 . C27 . H271 . 118.0 no
C28 . C27 . H271 . 121.7 no
C27 . C28 . C29 . 121.1(5) yes
C27 . C28 . H281 . 119.6 no
C29 . C28 . H281 . 119.3 no
C28 . C29 . C30 . 119.1(5) yes
C28 . C29 . H291 . 120.9 no
C30 . C29 . H291 . 120.1 no
C29 . C30 . C25 . 120.5(4) yes
C29 . C30 . H301 . 117.9 no
C25 . C30 . H301 . 121.6 no
P2 . C31 . C32 . 121.0(3) yes
P2 . C31 . C36 . 121.7(2) yes
C32 . C31 . C36 . 117.2(3) yes
C31 . C32 . C33 . 120.0(4) yes
C31 . C32 . H321 . 119.2 no
C33 . C32 . H321 . 120.8 no
C32 . C33 . C34 . 121.5(4) yes
C32 . C33 . H331 . 120.0 no
C34 . C33 . H331 . 118.5 no
C33 . C34 . C35 . 119.0(4) yes
C33 . C34 . H341 . 121.1 no
C35 . C34 . H341 . 119.9 no
C34 . C35 . C36 . 119.5(3) yes
C34 . C35 . H351 . 120.5 no
C36 . C35 . H351 . 120.0 no
C35 . C36 . C31 . 122.7(3) yes
C35 . C36 . H361 . 118.0 no
C31 . C36 . H361 . 119.2 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 . P1 . 2.2269(9) yes
Co1 . P2 . 2.2223(8) yes
Co1 . S1 . 2.2837(9) yes
Co1 . S2 . 2.2915(8) yes
Co1 . N1 . 1.962(2) yes
Co1 . N2 . 1.967(2) yes
P1 . C11 . 1.806(3) yes
P1 . C17 . 1.836(3) yes
P1 . C23 . 1.826(3) yes
P2 . C24 . 1.816(3) yes
P2 . C25 . 1.814(3) yes
P2 . C31 . 1.817(3) yes
P3 . F1 . 1.522(3) yes
P3 . F2 . 1.571(2) yes
P3 . F3 . 1.544(3) yes
P3 . F4 . 1.589(3) yes
P3 . F5 . 1.594(3) yes
P3 . F6 . 1.544(3) yes
S1 . C1 . 1.740(4) yes
S2 . C6 . 1.735(3) yes
N1 . C1 . 1.344(4) yes
N1 . C5 . 1.335(4) yes
N2 . C6 . 1.357(3) yes
N2 . C10 . 1.335(4) yes
C1 . C2 . 1.383(5) yes
C2 . C3 . 1.395(6) yes
C2 . H21 . 0.924 no
C3 . C4 . 1.344(6) yes
C3 . H31 . 0.922 no
C4 . C5 . 1.372(5) yes
C4 . H41 . 0.906 no
C5 . H51 . 0.939 no
C6 . C7 . 1.358(4) yes
C7 . C8 . 1.386(5) yes
C7 . H71 . 0.896 no
C8 . C9 . 1.386(5) yes
C8 . H81 . 0.938 no
C9 . C10 . 1.364(5) yes
C9 . H91 . 0.925 no
C10 . H101 . 0.925 no
C11 . C12 . 1.379(4) yes
C11 . C16 . 1.353(5) yes
C12 . C13 . 1.385(5) yes
C12 . H121 . 0.924 no
C13 . C14 . 1.387(6) yes
C13 . H131 . 0.936 no
C14 . C15 . 1.370(5) yes
C14 . H141 . 0.931 no
C15 . C16 . 1.407(5) yes
C15 . H151 . 0.932 no
C16 . H161 . 0.912 no
C17 . C18 . 1.365(5) yes
C17 . C22 . 1.371(5) yes
C18 . C19 . 1.396(5) yes
C18 . H181 . 0.933 no
C19 . C20 . 1.335(6) yes
C19 . H191 . 0.927 no
C20 . C21 . 1.383(6) yes
C20 . H201 . 0.926 no
C21 . C22 . 1.379(6) yes
C21 . H211 . 0.935 no
C22 . H221 . 0.915 no
C23 . C24 . 1.521(4) yes
C23 . H232 . 0.942 no
C23 . H231 . 0.961 no
C24 . H242 . 0.930 no
C24 . H241 . 0.971 no
C25 . C26 . 1.402(5) yes
C25 . C30 . 1.372(5) yes
C26 . C27 . 1.381(5) yes
C26 . H261 . 0.932 no
C27 . C28 . 1.355(6) yes
C27 . H271 . 0.923 no
C28 . C29 . 1.378(7) yes
C28 . H281 . 0.910 no
C29 . C30 . 1.396(5) yes
C29 . H291 . 0.918 no
C30 . H301 . 0.928 no
C31 . C32 . 1.375(5) yes
C31 . C36 . 1.380(4) yes
C32 . C33 . 1.397(6) yes
C32 . H321 . 0.916 no
C33 . C34 . 1.367(6) yes
C33 . H331 . 0.894 no
C34 . C35 . 1.360(5) yes
C34 . H341 . 0.920 no
C35 . C36 . 1.383(5) yes
C35 . H351 . 0.921 no
C36 . H361 . 0.904 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C21 . H211 . O1 . 153 0.93 2.49 3.347(6) yes
