#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:06:11 +0200 (Fri 05 de May de 2023) $
#$Revision: 283417 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/23/7062349.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_7062349
loop_
_publ_author_name
'Rana, Love Karan'
'Kaur, Prabhjyot'
'Bavandsavadkouhi, Alborz'
'Selopal, Gurpreet Singh'
'Duong, Adam'
_publ_section_title
;
 Isostructural coordination polymers of the tethering naphthalene anchored
 bis(2-methylpyridinecarboxamide) ligand: single crystal, XPS, EDS and
 theoretical studies
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5477
_journal_page_last               5487
_journal_paper_doi               10.1039/D3NJ00038A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C36 H48 Co N8 O6, 2(Cl O4)'
_chemical_formula_sum            'C36 H48 Cl2 Co N8 O14'
_chemical_formula_weight         946.65
_chemical_name_systematic        Co-26N4
_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             2020-11-17
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6197)
;
_audit_update_record
;
2020-11-18 deposited with the CCDC.	2023-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                95.171(5)
_cell_angle_beta                 105.936(5)
_cell_angle_gamma                103.407(6)
_cell_formula_units_Z            1
_cell_length_a                   9.1612(6)
_cell_length_b                   10.9721(8)
_cell_length_c                   11.5145(4)
_cell_measurement_reflns_used    4172
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.7130
_cell_measurement_theta_min      4.0430
_cell_volume                     1067.87(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0715
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -37.00  -8.00   1.00    5.34    --  -36.47  -6.00 -52.00   29
  2  ω     12.00  37.00   1.00    5.34    --   36.47  -6.00 -52.00   25
  3  ω    -32.00 106.00   1.00    5.34    --   36.47   6.00 123.00  138
  4  ω     94.00 134.00   1.00   21.34    --  107.77  -6.00 -52.00   40
  5  ω     40.00  91.00   1.00   21.34    --  107.77  -6.00 -52.00   51
  6  ω    128.00 153.00   1.00   21.34    --  107.77   6.00 123.00   25
  7  ω   -101.00 -55.00   1.00    5.34    --  -36.47   6.00 123.00   46
  8  ω    -52.00 -27.00   1.00    5.34    --  -36.47  38.00 150.00   25
  9  ω    -25.00  33.00   1.00    5.34    --  -36.47  38.00 150.00   58
 10  ω    -45.00 -10.00   1.00    5.34    --  -36.47 125.00 -90.00   35
 11  ω      7.00  60.00   1.00    5.34    --   36.47 -99.00 -60.00   53
 12  ω     29.00  89.00   1.00    5.34    --   36.47-125.00-150.00   60
 13  ω      1.00  27.00   1.00    5.34    --   36.47 -77.00  90.00   26
 14  ω      7.00  44.00   1.00    5.34    --   36.47 -99.00-120.00   37
 15  ω     28.00  83.00   1.00    5.34    --   36.47-125.00  60.00   55
 16  ω     46.00 105.00   1.00   21.34    --  107.77 -94.00  90.00   59
 17  ω     59.00 106.00   1.00   21.34    --  107.77 -94.00-180.00   47
 18  ω     40.00 121.00   1.00   21.34    --  107.77 -45.00-180.00   81
 19  ω     40.00 108.00   1.00   21.34    --  107.77-111.00   0.00   68
 20  ω     39.00 128.00   1.00   21.34    --  107.77 -30.00   0.00   89
 21  ω     61.00  86.00   1.00   21.34    --  107.77 -61.00  60.00   25
 22  ω    105.00 151.00   1.00   21.34    --  107.77  77.00 120.00   46
 23  ω    100.00 125.00   1.00   21.34    --  107.77 -30.00-180.00   25
 24  ω    103.00 131.00   1.00   21.34    --  107.77  77.00 -30.00   28
 25  ω     54.00  86.00   1.00   21.34    --  107.77 -30.00-180.00   32
 26  ω     81.00 106.00   1.00   21.34    --  107.77 -94.00   0.00   25
 27  ω    104.00 172.00   1.00   21.34    --  107.77  77.00 150.00   68
 28  ω     50.00 125.00   1.00   21.34    --  107.77 -45.00  90.00   75
 29  ω     63.00 121.00   1.00   21.34    --  107.77 -61.00 -60.00   58
 30  ω     56.00  83.00   1.00   21.34    --  107.77 -94.00-150.00   27
 31  ω     60.00  95.00   1.00   21.34    --  107.77-111.00 -60.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1705017000
_diffrn_orient_matrix_UB_12      -0.0005432000
_diffrn_orient_matrix_UB_13      0.0080571000
_diffrn_orient_matrix_UB_21      -0.0404951000
_diffrn_orient_matrix_UB_22      -0.1432723000
_diffrn_orient_matrix_UB_23      0.0055187000
_diffrn_orient_matrix_UB_31      -0.0473211000
_diffrn_orient_matrix_UB_32      -0.0297685000
_diffrn_orient_matrix_UB_33      -0.1407227000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7666
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.405
_diffrn_reflns_theta_min         4.048
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.943
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       plates
_exptl_crystal_F_000             493
_exptl_crystal_preparation       'Vapour diffusion technique'
_exptl_crystal_recrystallization_method 'DMF/ EtOH'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0735P)²+0.1959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3812
_reflns_number_total             4109
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3nj00038a2.cif
_cod_data_source_block           co-26n4
_cod_depositor_comments
'Adding full bibliography for 7062349--7062352.cif.'
_cod_database_code               7062349
_shelx_shelxl_version_number     2018/3
_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.
;
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C16(H16), C9(H9), C4(H4), C11(H11), C1(H1), C2(H2A), C12(H12), C5(H5),
  C13(H13)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C17(H17A,H17B,H17C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C)
;
_olex2_exptl_crystal_mounting_method
;
X-ray crystallographic data for the crystal was collected by mounting the crystal on a loop fiber. Data were collected using a Rigaku New Gemini, Dual, four circle diffractometer equipped with a EosS2 Detector, graphite monochromator and a fine-focus sealed X-ray tube. The crystal-to-detector distance 
was 4.0 cm.
;
_olex2_submission_original_sample_id Co-26N4
_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 1.730
_oxdiff_exptl_absorpt_empirical_full_min 0.709
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
Co Co 0.500000 0.500000 1.000000 0.01998(14) Uani 1 2 d S . P . .
Cl1 Cl 0.42376(7) 0.08097(5) 0.27098(5) 0.03262(16) Uani 1 1 d . . . . .
O3 O 0.41811(18) 0.65652(14) 0.95884(14) 0.0242(3) Uani 1 1 d . . . . .
O2 O 0.72857(19) 0.61603(15) 1.07067(15) 0.0272(3) Uani 1 1 d . . . . .
O1 O 1.0234(2) 0.43502(15) 0.64834(15) 0.0267(3) Uani 1 1 d . . . . .
N4 N 0.2278(2) 0.74879(18) 0.87339(17) 0.0230(4) Uani 1 1 d . . . . .
O7 O 0.3198(2) 0.0971(2) 0.1574(2) 0.0450(5) Uani 1 1 d . . . . .
N1 N 0.5514(2) 0.47765(18) 0.82832(17) 0.0237(4) Uani 1 1 d . . . . .
O5 O 0.5732(2) 0.1713(2) 0.29237(19) 0.0464(5) Uani 1 1 d . . . . .
N3 N 0.9255(2) 0.79718(19) 1.12955(18) 0.0271(4) Uani 1 1 d . . . . .
N2 N 0.7900(2) 0.34588(18) 0.50415(17) 0.0237(4) Uani 1 1 d . . . . .
H2 H 0.731641 0.281291 0.449900 0.028 Uiso 1 1 calc R U . . .
O6 O 0.4398(3) -0.0439(2) 0.2609(2) 0.0621(7) Uani 1 1 d . . . . .
C8 C 0.9793(3) 0.2225(2) 0.55207(19) 0.0213(4) Uani 1 1 d . . . . .
C16 C 0.2881(3) 0.6513(2) 0.8843(2) 0.0229(4) Uani 1 1 d . . . . .
H16 H 0.230866 0.574262 0.833864 0.027 Uiso 1 1 calc R U . . .
C7 C 0.9331(3) 0.3431(2) 0.57256(19) 0.0222(4) Uani 1 1 d . . . . .
C9 C 0.8699(3) 0.1074(2) 0.50299(19) 0.0222(4) Uani 1 1 d . . . . .
H9 H 0.763013 0.102808 0.482534 0.027 Uiso 1 1 calc R U . . .
C4 C 0.6111(3) 0.3543(2) 0.6734(2) 0.0248(4) Uani 1 1 d . . . . .
H4 H 0.610038 0.274623 0.637350 0.030 Uiso 1 1 calc R U . . .
C10 C 0.9181(3) -0.0039(2) 0.48339(19) 0.0224(4) Uani 1 1 d . . . . .
C11 C 1.1426(3) 0.2296(2) 0.5876(2) 0.0229(4) Uani 1 1 d . . . . .
H11 H 1.216057 0.307067 0.623520 0.027 Uiso 1 1 calc R U . . .
C1 C 0.6044(3) 0.5814(2) 0.7816(2) 0.0256(5) Uani 1 1 d . . . . .
H1 H 0.601754 0.659727 0.818014 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7329(3) 0.4566(2) 0.5207(2) 0.0250(4) Uani 1 1 d . . . . .
H6A H 0.650910 0.456762 0.446611 0.030 Uiso 1 1 calc R U . . .
H6B H 0.818521 0.532307 0.532830 0.030 Uiso 1 1 calc R U . . .
C2 C 0.6619(3) 0.5782(2) 0.6836(2) 0.0250(4) Uani 1 1 d . . . . .
H2A H 0.696437 0.652636 0.654650 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6681(2) 0.4622(2) 0.6278(2) 0.0226(4) Uani 1 1 d . . . . .
C12 C 1.1924(3) 0.1234(2) 0.5694(2) 0.0241(4) Uani 1 1 d . . . . .
H12 H 1.299674 0.129380 0.591684 0.029 Uiso 1 1 calc R U . . .
C5 C 0.5558(3) 0.3664(2) 0.7733(2) 0.0259(5) Uani 1 1 d . . . . .
H5 H 0.519769 0.293339 0.803657 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7761(3) 0.7329(2) 1.0984(2) 0.0257(5) Uani 1 1 d . . . . .
H13 H 0.701812 0.778308 1.097333 0.031 Uiso 1 1 calc R U . . .
O4 O 0.3617(4) 0.1071(3) 0.3676(3) 0.0784(9) Uani 1 1 d . . . . .
C18 C 0.3145(3) 0.8734(2) 0.9455(3) 0.0362(6) Uani 1 1 d . . . . .
H18A H 0.406450 0.866296 1.006257 0.054 Uiso 1 1 calc R U . . .
H18B H 0.248451 0.905728 0.985156 0.054 Uiso 1 1 calc R U . . .
H18C H 0.345671 0.930308 0.892790 0.054 Uiso 1 1 calc R U . . .
C17 C 0.0792(3) 0.7396(2) 0.7817(2) 0.0311(5) Uani 1 1 d . . . . .
H17A H 0.096281 0.797257 0.725838 0.047 Uiso 1 1 calc R U . . .
H17B H 0.006644 0.761090 0.821120 0.047 Uiso 1 1 calc R U . . .
H17C H 0.036233 0.654373 0.737559 0.047 Uiso 1 1 calc R U . . .
C14 C 1.0471(3) 0.7318(3) 1.1305(3) 0.0356(6) Uani 1 1 d . . . . .
H14A H 1.022483 0.653801 1.161625 0.053 Uiso 1 1 calc R U . . .
H14B H 1.147107 0.784854 1.181865 0.053 Uiso 1 1 calc R U . . .
H14C H 1.051713 0.713630 1.048679 0.053 Uiso 1 1 calc R U . . .
C15 C 0.9739(3) 0.9343(3) 1.1660(3) 0.0408(6) Uani 1 1 d . . . . .
H15A H 1.021178 0.973084 1.108940 0.061 Uiso 1 1 calc R U . . .
H15B H 1.048983 0.956255 1.246410 0.061 Uiso 1 1 calc R U . . .
H15C H 0.883547 0.964137 1.166744 0.061 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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O3 Co O3 180.0 2_667 . ?
O3 Co O2 89.81(6) . 2_667 ?
O3 Co O2 90.19(6) . . ?
O3 Co O2 90.19(6) 2_667 2_667 ?
O3 Co O2 89.81(6) 2_667 . ?
O3 Co N1 91.51(7) 2_667 2_667 ?
O3 Co N1 88.49(7) 2_667 . ?
O3 Co N1 88.49(7) . 2_667 ?
O3 Co N1 91.51(7) . . ?
O2 Co O2 180.0 2_667 . ?
O2 Co N1 85.90(7) . . ?
O2 Co N1 94.11(7) . 2_667 ?
O2 Co N1 85.89(7) 2_667 2_667 ?
O2 Co N1 94.10(7) 2_667 . ?
N1 Co N1 180.0 2_667 . ?
O5 Cl1 O7 107.38(13) . . ?
O6 Cl1 O7 109.43(13) . . ?
O6 Cl1 O5 110.52(16) . . ?
O6 Cl1 O4 111.06(18) . . ?
O4 Cl1 O7 109.24(18) . . ?
O4 Cl1 O5 109.13(17) . . ?
C16 O3 Co 124.53(14) . . ?
C13 O2 Co 129.78(16) . . ?
C16 N4 C18 121.0(2) . . ?
C16 N4 C17 121.47(19) . . ?
C17 N4 C18 117.26(19) . . ?
C1 N1 Co 119.62(15) . . ?
C5 N1 Co 123.11(16) . . ?
C5 N1 C1 116.53(19) . . ?
C13 N3 C14 120.6(2) . . ?
C13 N3 C15 121.2(2) . . ?
C15 N3 C14 118.2(2) . . ?
C7 N2 H2 119.7 . . ?
C7 N2 C6 120.62(19) . . ?
C6 N2 H2 119.7 . . ?
C9 C8 C7 122.3(2) . . ?
C9 C8 C11 120.1(2) . . ?
C11 C8 C7 117.6(2) . . ?
O3 C16 N4 123.4(2) . . ?
O3 C16 H16 118.3 . . ?
N4 C16 H16 118.3 . . ?
O1 C7 N2 122.1(2) . . ?
O1 C7 C8 121.2(2) . . ?
N2 C7 C8 116.71(19) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(2) . . ?
C10 C9 H9 119.7 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C5 C4 C3 119.3(2) . . ?
C9 C10 C10 119.2(3) . 2_756 ?
C9 C10 C12 121.8(2) . 2_756 ?
C12 C10 C10 119.1(3) 2_756 2_756 ?
C8 C11 H11 119.8 . . ?
C12 C11 C8 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
N1 C1 H1 118.1 . . ?
N1 C1 C2 123.9(2) . . ?
C2 C1 H1 118.1 . . ?
N2 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
N2 C6 C3 113.37(18) . . ?
H6A C6 H6B 107.7 . . ?
C3 C6 H6A 108.9 . . ?
C3 C6 H6B 108.9 . . ?
C1 C2 H2A 120.4 . . ?
C1 C2 C3 119.3(2) . . ?
C3 C2 H2A 120.4 . . ?
C4 C3 C6 122.3(2) . . ?
C4 C3 C2 117.5(2) . . ?
C2 C3 C6 120.2(2) . . ?
C10 C12 H12 119.7 2_756 . ?
C11 C12 C10 120.6(2) . 2_756 ?
C11 C12 H12 119.7 . . ?
N1 C5 C4 123.5(2) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
O2 C13 N3 124.1(2) . . ?
O2 C13 H13 118.0 . . ?
N3 C13 H13 118.0 . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C14 H14A 109.5 . . ?
N3 C14 H14B 109.5 . . ?
N3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 O3 2.0702(15) 2_667 ?
Co O3 2.0702(15) . ?
Co O2 2.0758(17) 2_667 ?
Co O2 2.0758(17) . ?
Co N1 2.1601(18) 2_667 ?
Co N1 2.1601(18) . ?
Cl1 O7 1.444(2) . ?
Cl1 O5 1.434(2) . ?
Cl1 O6 1.409(2) . ?
Cl1 O4 1.417(3) . ?
O3 C16 1.247(3) . ?
O2 C13 1.236(3) . ?
O1 C7 1.234(3) . ?
N4 C16 1.314(3) . ?
N4 C18 1.456(3) . ?
N4 C17 1.451(3) . ?
N1 C1 1.348(3) . ?
N1 C5 1.338(3) . ?
N3 C13 1.318(3) . ?
N3 C14 1.456(3) . ?
N3 C15 1.453(3) . ?
N2 H2 0.8600 . ?
N2 C7 1.340(3) . ?
N2 C6 1.447(3) . ?
C8 C7 1.498(3) . ?
C8 C9 1.376(3) . ?
C8 C11 1.419(3) . ?
C16 H16 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.412(3) . ?
C4 H4 0.9300 . ?
C4 C3 1.389(3) . ?
C4 C5 1.386(3) . ?
C10 C10 1.422(4) 2_756 ?
C10 C12 1.420(3) 2_756 ?
C11 H11 0.9300 . ?
C11 C12 1.366(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.372(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C3 1.511(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.393(3) . ?
C12 H12 0.9300 . ?
C5 H5 0.9300 . ?
C13 H13 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 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
Co O3 C16 N4 169.02(16) . . . . ?
Co O2 C13 N3 -171.86(16) . . . . ?
Co N1 C1 C2 170.02(17) . . . . ?
Co N1 C5 C4 -170.05(17) . . . . ?
N1 C1 C2 C3 -0.4(4) . . . . ?
N2 C6 C3 C4 -24.2(3) . . . . ?
N2 C6 C3 C2 156.7(2) . . . . ?
C8 C9 C10 C10 0.9(4) . . . 2_756 ?
C8 C9 C10 C12 -178.7(2) . . . 2_756 ?
C8 C11 C12 C10 -1.1(3) . . . 2_756 ?
C7 N2 C6 C3 -80.6(3) . . . . ?
C7 C8 C9 C10 179.06(19) . . . . ?
C7 C8 C11 C12 -178.86(19) . . . . ?
C9 C8 C7 O1 157.2(2) . . . . ?
C9 C8 C7 N2 -23.3(3) . . . . ?
C9 C8 C11 C12 2.4(3) . . . . ?
C11 C8 C7 O1 -21.6(3) . . . . ?
C11 C8 C7 N2 157.99(19) . . . . ?
C11 C8 C9 C10 -2.2(3) . . . . ?
C1 N1 C5 C4 0.1(3) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
C1 C2 C3 C6 -179.2(2) . . . . ?
C6 N2 C7 O1 -2.7(3) . . . . ?
C6 N2 C7 C8 177.75(18) . . . . ?
C3 C4 C5 N1 1.2(4) . . . . ?
C5 N1 C1 C2 -0.4(3) . . . . ?
C5 C4 C3 C6 178.9(2) . . . . ?
C5 C4 C3 C2 -1.9(3) . . . . ?
C18 N4 C16 O3 2.9(3) . . . . ?
C17 N4 C16 O3 177.3(2) . . . . ?
C14 N3 C13 O2 1.3(4) . . . . ?
C15 N3 C13 O2 -177.5(2) . . . . ?
