#------------------------------------------------------------------------------
#$Date: 2022-03-19 01:55:47 +0200 (Sat, 19 Mar 2022) $
#$Revision: 273821 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/97/7709783.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_7709783
loop_
_publ_author_name
'Karumban, Kalai Selvan'
'Muley, Arabinda'
'Raut, Rajnikant'
'Gupta, Parth'
'Giri, Bishnubasu'
'Kumbhakar, Sadananda'
'Misra, Ashish'
'Maji, Somnath'
_publ_section_title
;
 Mononuclear Co(II) polypyridyl complexes: synthesis, molecular structure,
 DNA binding/cleavage, radical scavenging, docking studies and anticancer
 activities
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04144D
_journal_year                    2022
_chemical_formula_moiety         'C28 H25 Cl Co N5, F6 P, 1[CHCl3]'
_chemical_formula_sum            'C28 H25 Cl Co F6 N5 P'
_chemical_formula_weight         670.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-23
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-02-23 deposited with the CCDC.	2022-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                113.007(4)
_cell_angle_beta                 96.280(4)
_cell_angle_gamma                92.907(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2731(4)
_cell_length_b                   12.8142(6)
_cell_length_c                   15.5282(7)
_cell_measurement_reflns_used    5043
_cell_measurement_temperature    273
_cell_measurement_theta_max      27.2970
_cell_measurement_theta_min      2.6570
_cell_volume                     1679.38(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.842
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  16.00   1.00   14.40    --  -18.08 -89.00  67.00   46
  2  ω    -52.00 -19.00   1.00   14.40    --  -18.08  89.00-176.00   33
  3  ω     63.00  92.00   1.00   14.40    --   19.64 178.00 -30.00   29
  4  ω    -51.00  -9.00   1.00   14.40    --   19.64 -19.00 -60.00   42
  5  ω      7.00  60.00   1.00   14.40    --   19.64 -99.00 -30.00   53
  6  ω     60.00  86.00   1.00   14.40    --   19.64 178.00 120.00   26
  7  ω    -53.00  93.00   1.00   14.40    --   19.64   0.00 150.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0677702000
_diffrn_orient_matrix_UB_12      -0.0008088000
_diffrn_orient_matrix_UB_13      -0.0264338000
_diffrn_orient_matrix_UB_21      -0.0137061000
_diffrn_orient_matrix_UB_22      0.0510544000
_diffrn_orient_matrix_UB_23      0.0368316000
_diffrn_orient_matrix_UB_31      0.0346902000
_diffrn_orient_matrix_UB_32      0.0323623000
_diffrn_orient_matrix_UB_33      -0.0213786000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.842
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12698
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.842
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.171
_diffrn_reflns_theta_min         2.221
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear pinkish pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       prism
_exptl_crystal_F_000             682
_exptl_crystal_preparation       273
_exptl_crystal_recrystallization_method 273
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0411P)²+0.3075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5745
_reflns_number_total             7643
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04144d2.cif
_cod_data_source_block           exp_9723
_cod_database_code               7709783
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C28 H25 Cl Co N5, F6P, 1[CHCl3]'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.873
_shelx_estimated_absorpt_t_min   0.768
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C18(H18), C1(H1), C12(H12), C4(H4), C19(H19), C15(H15), C20(H20),
 C8(H8), C27(H27), C17(H17), C25(H25), C10(H10), C22(H22), C2(H2), C16(H16),
 C3(H3), C11(H11), C9(H9), C26(H26), C21(H21)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2019-04-19
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.124
_oxdiff_exptl_absorpt_empirical_full_min 0.889
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.16108(3) 0.84797(2) 0.80348(2) 0.03931(9) Uani 1 1 d . . . . .
Cl1 Cl 0.25771(7) 1.01212(5) 0.93797(4) 0.05595(17) Uani 1 1 d . . . . .
P1 P 0.68552(7) 0.28273(6) 0.63587(5) 0.05313(17) Uani 1 1 d . . . . .
N2 N 0.09290(19) 0.66533(15) 0.67933(12) 0.0390(4) Uani 1 1 d . . . . .
N3 N 0.3529(2) 0.76051(15) 0.79703(13) 0.0421(4) Uani 1 1 d . . . . .
F3 F 0.6343(2) 0.27310(16) 0.53285(12) 0.0863(5) Uani 1 1 d . . . . .
F4 F 0.5433(2) 0.34091(17) 0.66956(13) 0.0919(6) Uani 1 1 d . . . . .
N4 N -0.0368(2) 0.92166(16) 0.78393(13) 0.0444(4) Uani 1 1 d . . . . .
N1 N 0.0670(2) 0.75223(15) 0.87188(13) 0.0438(4) Uani 1 1 d . . . . .
F6 F 0.6047(2) 0.16330(15) 0.61317(15) 0.1013(7) Uani 1 1 d . . . . .
N5 N 0.2041(2) 0.92234(16) 0.70712(13) 0.0443(4) Uani 1 1 d . . . . .
F1 F 0.7393(2) 0.2931(2) 0.73899(14) 0.1088(7) Uani 1 1 d . . . . .
F2 F 0.8257(2) 0.2230(2) 0.60101(17) 0.1128(8) Uani 1 1 d . . . . .
F5 F 0.7667(3) 0.40329(17) 0.65946(17) 0.1200(8) Uani 1 1 d . . . . .
C7 C -0.0252(2) 0.67269(18) 0.61478(15) 0.0431(5) Uani 1 1 d . . . . .
C5 C 0.0253(2) 0.64097(18) 0.82350(15) 0.0402(5) Uani 1 1 d . . . . .
C6 C 0.0585(3) 0.58534(18) 0.72389(15) 0.0439(5) Uani 1 1 d . . . . .
H6A H 0.140616 0.541328 0.723737 0.053 Uiso 1 1 calc R U . . .
H6B H -0.024783 0.532527 0.685471 0.053 Uiso 1 1 calc R U . . .
C23 C -0.0359(3) 0.9785(2) 0.72736(16) 0.0476(5) Uani 1 1 d . . . . .
C14 C 0.3555(2) 0.66425(18) 0.71979(16) 0.0423(5) Uani 1 1 d . . . . .
C13 C 0.2333(2) 0.6404(2) 0.64060(15) 0.0446(5) Uani 1 1 d . . . . .
H13A H 0.252560 0.687450 0.606241 0.053 Uiso 1 1 calc R U . . .
H13B H 0.226730 0.561155 0.597020 0.053 Uiso 1 1 calc R U . . .
C28 C 0.3311(3) 0.9246(2) 0.67422(17) 0.0533(6) Uani 1 1 d . . . . .
H28 H 0.405374 0.887619 0.691609 0.064 Uiso 1 1 calc R U . . .
C18 C 0.4611(3) 0.7877(2) 0.86919(17) 0.0495(6) Uani 1 1 d . . . . .
H18 H 0.460522 0.854525 0.922438 0.059 Uiso 1 1 calc R U . . .
C24 C 0.0983(3) 0.97775(19) 0.68359(16) 0.0479(6) Uani 1 1 d . . . . .
C1 C 0.0449(3) 0.8007(2) 0.96286(17) 0.0562(6) Uani 1 1 d . . . . .
H1 H 0.073527 0.878092 0.996542 0.067 Uiso 1 1 calc R U . . .
C12 C -0.0040(3) 0.6894(2) 0.53404(17) 0.0553(6) Uani 1 1 d . . . . .
H12 H 0.089124 0.689864 0.517215 0.066 Uiso 1 1 calc R U . . .
C4 C -0.0398(3) 0.5767(2) 0.86509(18) 0.0552(6) Uani 1 1 d . . . . .
H4 H -0.068678 0.499490 0.830494 0.066 Uiso 1 1 calc R U . . .
C19 C -0.1530(3) 0.9239(2) 0.82826(18) 0.0528(6) Uani 1 1 d . . . . .
H19 H -0.154196 0.883907 0.866962 0.063 Uiso 1 1 calc R U . . .
C15 C 0.4641(3) 0.5931(2) 0.71389(19) 0.0546(6) Uani 1 1 d . . . . .
H15 H 0.463200 0.526723 0.660058 0.066 Uiso 1 1 calc R U . . .
C20 C -0.2708(3) 0.9818(2) 0.8199(2) 0.0632(7) Uani 1 1 d . . . . .
H20 H -0.349249 0.981610 0.852365 0.076 Uiso 1 1 calc R U . . .
C8 C -0.1663(3) 0.6698(2) 0.63586(19) 0.0609(7) Uani 1 1 d . . . . .
H8 H -0.184044 0.656868 0.688837 0.073 Uiso 1 1 calc R U . . .
C27 C 0.3569(3) 0.9791(2) 0.61592(19) 0.0627(7) Uani 1 1 d . . . . .
H27 H 0.446815 0.979324 0.594631 0.075 Uiso 1 1 calc R U . . .
C17 C 0.5725(3) 0.7210(2) 0.8677(2) 0.0588(7) Uani 1 1 d . . . . .
H17 H 0.646007 0.742267 0.918912 0.071 Uiso 1 1 calc R U . . .
C25 C 0.1168(3) 1.0324(2) 0.6237(2) 0.0673(8) Uani 1 1 d . . . . .
H25 H 0.041489 1.068521 0.606312 0.081 Uiso 1 1 calc R U . . .
C10 C -0.2582(3) 0.7037(3) 0.5005(2) 0.0737(8) Uani 1 1 d . . . . .
H10 H -0.335660 0.714658 0.462524 0.088 Uiso 1 1 calc R U . . .
C22 C -0.1510(3) 1.0376(3) 0.7158(2) 0.0700(8) Uani 1 1 d . . . . .
H22 H -0.149111 1.076349 0.676165 0.084 Uiso 1 1 calc R U . . .
C2 C -0.0174(3) 0.7415(3) 1.00767(19) 0.0670(8) Uani 1 1 d . . . . .
H2 H -0.029930 0.777460 1.070840 0.080 Uiso 1 1 calc R U . . .
C16 C 0.5740(3) 0.6220(2) 0.7891(2) 0.0622(7) Uani 1 1 d . . . . .
H16 H 0.648116 0.575146 0.786680 0.075 Uiso 1 1 calc R U . . .
C3 C -0.0615(3) 0.6277(3) 0.9578(2) 0.0689(8) Uani 1 1 d . . . . .
H3 H -0.105580 0.585541 0.986596 0.083 Uiso 1 1 calc R U . . .
C11 C -0.1197(3) 0.7052(3) 0.4784(2) 0.0712(8) Uani 1 1 d . . . . .
H11 H -0.103235 0.717149 0.424806 0.085 Uiso 1 1 calc R U . . .
C9 C -0.2808(3) 0.6859(3) 0.5794(2) 0.0743(8) Uani 1 1 d . . . . .
H9 H -0.374616 0.684659 0.595158 0.089 Uiso 1 1 calc R U . . .
C26 C 0.2486(4) 1.0324(3) 0.5902(2) 0.0751(9) Uani 1 1 d . . . . .
H26 H 0.262964 1.068908 0.550092 0.090 Uiso 1 1 calc R U . . .
C21 C -0.2690(3) 1.0394(3) 0.7626(2) 0.0763(9) Uani 1 1 d . . . . .
H21 H -0.346788 1.079642 0.755297 0.092 Uiso 1 1 calc R U . . .
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'
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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Co1 N2 169.78(5) . . ?
N3 Co1 Cl1 95.81(5) . . ?
N3 Co1 N2 75.21(7) . . ?
N3 Co1 N4 170.16(7) . . ?
N4 Co1 Cl1 92.39(5) . . ?
N4 Co1 N2 97.03(7) . . ?
N1 Co1 Cl1 98.88(5) . . ?
N1 Co1 N2 76.61(6) . . ?
N1 Co1 N3 90.27(7) . . ?
N1 Co1 N4 93.83(7) . . ?
N1 Co1 N5 164.30(7) . . ?
N5 Co1 Cl1 93.90(5) . . ?
N5 Co1 N2 92.16(6) . . ?
N5 Co1 N3 97.51(7) . . ?
N5 Co1 N4 76.47(7) . . ?
F3 P1 F4 90.12(11) . . ?
F3 P1 F1 179.11(12) . . ?
F3 P1 F2 89.35(11) . . ?
F6 P1 F3 91.31(11) . . ?
F6 P1 F4 90.09(11) . . ?
F6 P1 F1 89.31(12) . . ?
F6 P1 F2 89.16(12) . . ?
F6 P1 F5 179.61(13) . . ?
F1 P1 F4 90.51(12) . . ?
F1 P1 F2 90.02(12) . . ?
F2 P1 F4 179.07(14) . . ?
F5 P1 F3 89.02(12) . . ?
F5 P1 F4 89.70(13) . . ?
F5 P1 F1 90.36(13) . . ?
F5 P1 F2 91.06(13) . . ?
C7 N2 Co1 109.38(13) . . ?
C7 N2 C6 114.31(16) . . ?
C7 N2 C13 115.15(16) . . ?
C6 N2 Co1 107.11(12) . . ?
C6 N2 C13 108.90(17) . . ?
C13 N2 Co1 100.90(12) . . ?
C14 N3 Co1 117.22(15) . . ?
C18 N3 Co1 124.01(16) . . ?
C18 N3 C14 118.3(2) . . ?
C23 N4 Co1 115.44(15) . . ?
C19 N4 Co1 126.26(15) . . ?
C19 N4 C23 118.0(2) . . ?
C5 N1 Co1 119.68(14) . . ?
C5 N1 C1 118.43(19) . . ?
C1 N1 Co1 121.88(16) . . ?
C28 N5 Co1 124.94(17) . . ?
C24 N5 Co1 116.52(15) . . ?
C24 N5 C28 118.4(2) . . ?
C12 C7 N2 122.8(2) . . ?
C12 C7 C8 117.7(2) . . ?
C8 C7 N2 119.38(19) . . ?
N1 C5 C6 118.38(18) . . ?
N1 C5 C4 121.2(2) . . ?
C4 C5 C6 120.3(2) . . ?
N2 C6 C5 114.86(17) . . ?
N2 C6 H6A 108.6 . . ?
N2 C6 H6B 108.6 . . ?
C5 C6 H6A 108.6 . . ?
C5 C6 H6B 108.6 . . ?
H6A C6 H6B 107.5 . . ?
N4 C23 C24 115.8(2) . . ?
N4 C23 C22 120.9(2) . . ?
C22 C23 C24 123.2(2) . . ?
N3 C14 C13 115.5(2) . . ?
N3 C14 C15 122.0(2) . . ?
C15 C14 C13 122.5(2) . . ?
N2 C13 C14 109.87(17) . . ?
N2 C13 H13A 109.7 . . ?
N2 C13 H13B 109.7 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N5 C28 H28 118.5 . . ?
N5 C28 C27 123.1(3) . . ?
C27 C28 H28 118.5 . . ?
N3 C18 H18 118.7 . . ?
N3 C18 C17 122.7(2) . . ?
C17 C18 H18 118.7 . . ?
N5 C24 C23 115.74(19) . . ?
N5 C24 C25 121.2(2) . . ?
C25 C24 C23 123.0(2) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 122.9(2) . . ?
C2 C1 H1 118.5 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
N4 C19 H19 118.1 . . ?
N4 C19 C20 123.7(2) . . ?
C20 C19 H19 118.1 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.0(2) . . ?
C16 C15 H15 120.5 . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 117.9(3) . . ?
C21 C20 H20 121.0 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8 119.6 . . ?
C28 C27 H27 120.8 . . ?
C26 C27 C28 118.5(3) . . ?
C26 C27 H27 120.8 . . ?
C18 C17 H17 120.5 . . ?
C18 C17 C16 118.9(2) . . ?
C16 C17 H17 120.5 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.0(3) . . ?
C26 C25 H25 120.5 . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.8(3) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.7(3) . . ?
C3 C2 H2 120.7 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
C4 C3 H3 120.3 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.3 . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C20 C21 C22 119.3(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
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 Cl1 2.3568(7) . ?
Co1 N2 2.3770(18) . ?
Co1 N3 2.1406(19) . ?
Co1 N4 2.1518(19) . ?
Co1 N1 2.1229(17) . ?
Co1 N5 2.1246(17) . ?
P1 F3 1.5728(17) . ?
P1 F4 1.5856(19) . ?
P1 F6 1.5594(17) . ?
P1 F1 1.5758(19) . ?
P1 F2 1.581(2) . ?
P1 F5 1.5705(18) . ?
N2 C7 1.434(3) . ?
N2 C6 1.483(3) . ?
N2 C13 1.491(3) . ?
N3 C14 1.347(3) . ?
N3 C18 1.341(3) . ?
N4 C23 1.343(3) . ?
N4 C19 1.336(3) . ?
N1 C5 1.338(3) . ?
N1 C1 1.347(3) . ?
N5 C28 1.337(3) . ?
N5 C24 1.340(3) . ?
C7 C12 1.384(3) . ?
C7 C8 1.386(3) . ?
C5 C6 1.503(3) . ?
C5 C4 1.382(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C23 C24 1.480(3) . ?
C23 C22 1.375(4) . ?
C14 C13 1.502(3) . ?
C14 C15 1.379(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C27 1.374(3) . ?
C18 H18 0.9300 . ?
C18 C17 1.371(3) . ?
C24 C25 1.384(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.360(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.376(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.372(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.374(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.379(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.361(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.352(4) . ?
C17 H17 0.9300 . ?
C17 C16 1.376(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.366(4) . ?
C10 C9 1.366(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.375(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.371(4) . ?
C16 H16 0.9300 . ?
C3 H3 0.9300 . ?
C11 H11 0.9300 . ?
C9 H9 0.9300 . ?
C26 H26 0.9300 . ?
C21 H21 0.9300 . ?
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
Co1 N2 C7 C12 94.4(2) . . . . ?
Co1 N2 C7 C8 -81.7(2) . . . . ?
Co1 N2 C6 C5 19.7(2) . . . . ?
Co1 N2 C13 C14 47.96(18) . . . . ?
Co1 N3 C14 C13 9.5(2) . . . . ?
Co1 N3 C14 C15 -171.01(16) . . . . ?
Co1 N3 C18 C17 170.72(17) . . . . ?
Co1 N4 C23 C24 2.6(3) . . . . ?
Co1 N4 C23 C22 -174.4(2) . . . . ?
Co1 N4 C19 C20 173.4(2) . . . . ?
Co1 N1 C5 C6 5.1(3) . . . . ?
Co1 N1 C5 C4 -178.31(17) . . . . ?
Co1 N1 C1 C2 178.9(2) . . . . ?
Co1 N5 C28 C27 -176.33(18) . . . . ?
Co1 N5 C24 C23 -0.7(3) . . . . ?
Co1 N5 C24 C25 177.93(19) . . . . ?
N2 C7 C12 C11 -174.6(2) . . . . ?
N2 C7 C8 C9 174.7(2) . . . . ?
N3 C14 C13 N2 -42.5(2) . . . . ?
N3 C14 C15 C16 -0.6(3) . . . . ?
N3 C18 C17 C16 0.0(4) . . . . ?
N4 C23 C24 N5 -1.3(3) . . . . ?
N4 C23 C24 C25 -179.9(2) . . . . ?
N4 C23 C22 C21 0.3(4) . . . . ?
N4 C19 C20 C21 0.5(4) . . . . ?
N1 C5 C6 N2 -18.1(3) . . . . ?
N1 C5 C4 C3 -0.3(4) . . . . ?
N1 C1 C2 C3 -0.8(5) . . . . ?
N5 C28 C27 C26 -0.4(4) . . . . ?
N5 C24 C25 C26 -2.0(4) . . . . ?
C7 N2 C6 C5 -101.6(2) . . . . ?
C7 N2 C13 C14 165.58(17) . . . . ?
C7 C12 C11 C10 -0.7(5) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C5 N1 C1 C2 0.2(4) . . . . ?
C5 C4 C3 C2 -0.3(4) . . . . ?
C6 N2 C7 C12 -145.5(2) . . . . ?
C6 N2 C7 C8 38.4(3) . . . . ?
C6 N2 C13 C14 -64.5(2) . . . . ?
C6 C5 C4 C3 176.2(2) . . . . ?
C23 N4 C19 C20 -0.6(4) . . . . ?
C23 C24 C25 C26 176.5(3) . . . . ?
C23 C22 C21 C20 -0.4(5) . . . . ?
C14 N3 C18 C17 -0.7(3) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C13 N2 C7 C12 -18.3(3) . . . . ?
C13 N2 C7 C8 165.6(2) . . . . ?
C13 N2 C6 C5 128.1(2) . . . . ?
C13 C14 C15 C16 178.9(2) . . . . ?
C28 N5 C24 C23 -176.1(2) . . . . ?
C28 N5 C24 C25 2.6(3) . . . . ?
C28 C27 C26 C25 0.9(4) . . . . ?
C18 N3 C14 C13 -178.45(18) . . . . ?
C18 N3 C14 C15 1.0(3) . . . . ?
C18 C17 C16 C15 0.5(4) . . . . ?
C24 N5 C28 C27 -1.4(4) . . . . ?
C24 C23 C22 C21 -176.5(3) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C1 N1 C5 C6 -176.2(2) . . . . ?
C1 N1 C5 C4 0.4(3) . . . . ?
C1 C2 C3 C4 0.9(5) . . . . ?
C12 C7 C8 C9 -1.6(4) . . . . ?
C4 C5 C6 N2 165.3(2) . . . . ?
C19 N4 C23 C24 177.2(2) . . . . ?
C19 N4 C23 C22 0.2(4) . . . . ?
C19 C20 C21 C22 0.0(5) . . . . ?
C15 C14 C13 N2 138.0(2) . . . . ?
C8 C7 C12 C11 1.5(4) . . . . ?
C22 C23 C24 N5 175.6(2) . . . . ?
C22 C23 C24 C25 -3.0(4) . . . . ?
C11 C10 C9 C8 0.1(5) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.000 351.4 109.0 '2 CHCl3'
2 0.500 0.500 0.500 13.2 0.0 ?
