#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:47:31 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303780 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/93/7719346.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_7719346
loop_
_publ_author_name
'Aiswarya, Janardhanan'
'Madhu, Ragunath'
'Anitha, Ottoor'
'Malecki, Jan Grzegorz'
'Kundu, Subrata'
'Murugesapandian, Balasubramanian'
_publ_section_title
;
 Tuning the ligand periphery in homoleptic Co(III) complexes: a versatile
 strategy to modulate electrocatalytic oxygen evolution reaction
 efficiency.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14740
_journal_page_last               14752
_journal_paper_doi               10.1039/d5dt01680k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C28 H20 Co N4 O10, C6 H16 N, H2 O'
_chemical_formula_sum            'C34 H38 Co N5 O11'
_chemical_formula_weight         751.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2025-03-13
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-05-12 deposited with the CCDC.	2025-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.828(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9680(6)
_cell_length_b                   18.6450(9)
_cell_length_c                   13.7485(6)
_cell_measurement_reflns_used    6041
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.3640
_cell_measurement_theta_min      4.0010
_cell_volume                     3307.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.90 (release 15-09-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.858
_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  26.00   1.00   36.03    --  -10.76  77.00 120.00   56
  2  ω     28.00  63.00   1.00   36.03    --  -10.76  38.00 120.00   35
  3  ω    -83.00  10.00   1.00   36.03    --  -10.76 -57.00  30.00   93
  4  ω    -59.00  39.00   1.00   36.03    --   10.76 -57.00 150.00   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0503195000
_diffrn_orient_matrix_UB_12      0.0082892000
_diffrn_orient_matrix_UB_13      0.0222758000
_diffrn_orient_matrix_UB_21      0.0170657000
_diffrn_orient_matrix_UB_22      -0.0349211000
_diffrn_orient_matrix_UB_23      -0.0111268000
_diffrn_orient_matrix_UB_31      0.0141027000
_diffrn_orient_matrix_UB_32      0.0126037000
_diffrn_orient_matrix_UB_33      -0.0454998000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.858
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19675
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.858
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.505
_diffrn_reflns_theta_min         3.407
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         7900
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0704
_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)+(0.0955P)²+3.9177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.2151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4998
_reflns_number_total             7900
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01680k2.cif
_cod_data_source_block           anpovco
_cod_depositor_comments
'Adding full bibliography for 7719344--7719347.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7719346
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C29 H21 N4 O10 Co1'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H5A-N5
 1 with sigma of 0.02
 C33-C34
 1.4 with sigma of 0.02
3.a Riding coordinates:
 O11(H11A,H11B), C29(H29A,H29B), C30(H30A,H30B,H30C), C31(H31A,H31B), C32(H32A,
 H32B,H32C), C33(H33A,H33B), C34(H34A,H34B,H34C)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C15(H15),
 C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C27(H27)
3.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C28(H28A,H28B,H28C)
;
_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 1.187
_oxdiff_exptl_absorpt_empirical_full_min 0.909
loop_
_space_group_symop_operation_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_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 0.19684(4) 0.05524(3) 0.85757(4) 0.04142(18) Uani 1 1 d . . . . .
O1 O 0.2222(2) 0.04956(15) 0.99453(19) 0.0482(6) Uani 1 1 d . . . . .
O2 O 0.1678(2) 0.06146(15) 0.7188(2) 0.0496(6) Uani 1 1 d . . . . .
O3 O 0.2229(2) 0.0410(2) 1.1814(2) 0.0680(9) Uani 1 1 d . . . . .
O4 O 0.6135(3) 0.0857(3) 0.5975(3) 0.0985(13) Uani 1 1 d . . . . .
O5 O 0.5261(3) 0.0862(2) 0.4553(3) 0.0862(11) Uani 1 1 d . . . . .
O6 O 0.2238(2) -0.04335(14) 0.8467(2) 0.0504(7) Uani 1 1 d . . . . .
O7 O 0.1719(2) 0.15608(14) 0.8645(2) 0.0523(7) Uani 1 1 d . . . . .
O8 O 0.2959(2) -0.17269(16) 0.8439(3) 0.0684(9) Uani 1 1 d . . . . .
O9 O -0.3049(3) 0.1544(3) 0.8784(4) 0.1190(18) Uani 1 1 d . . . . .
O10 O -0.2760(4) 0.2685(3) 0.8828(4) 0.1202(17) Uani 1 1 d . . . . .
N1 N 0.3373(2) 0.07151(16) 0.8358(2) 0.0408(7) Uani 1 1 d . . . . .
N2 N 0.5309(4) 0.0858(2) 0.5451(3) 0.0672(10) Uani 1 1 d . . . . .
N3 N 0.0540(2) 0.04445(16) 0.8717(2) 0.0415(7) Uani 1 1 d . . . . .
N4 N -0.2467(4) 0.2058(3) 0.8778(4) 0.0887(14) Uani 1 1 d . . . . .
C1 C 0.4138(3) 0.0772(2) 0.9028(3) 0.0463(9) Uani 1 1 d . . . . .
H1 H 0.479386 0.084302 0.882673 0.056 Uiso 1 1 calc R U . . .
C2 C 0.4062(3) 0.0735(2) 1.0044(3) 0.0452(9) Uani 1 1 d . . . . .
C3 C 0.3124(3) 0.05882(19) 1.0442(3) 0.0416(8) Uani 1 1 d . . . . .
C4 C 0.3162(3) 0.0549(2) 1.1485(3) 0.0506(10) Uani 1 1 d . . . . .
C5 C 0.4069(4) 0.0663(2) 1.2066(3) 0.0581(11) Uani 1 1 d . . . . .
H5 H 0.407380 0.063854 1.274189 0.070 Uiso 1 1 calc R U . . .
C6 C 0.4988(3) 0.0815(3) 1.1657(3) 0.0583(11) Uani 1 1 d . . . . .
H6 H 0.559788 0.089543 1.205925 0.070 Uiso 1 1 calc R U . . .
C7 C 0.4989(3) 0.0845(2) 1.0681(3) 0.0540(10) Uani 1 1 d . . . . .
H7 H 0.560595 0.093996 1.041440 0.065 Uiso 1 1 calc R U . . .
C8 C 0.3490(3) 0.0748(2) 0.7346(3) 0.0446(8) Uani 1 1 d . . . . .
C9 C 0.2520(3) 0.0704(2) 0.6765(3) 0.0478(9) Uani 1 1 d . . . . .
C10 C 0.2517(4) 0.0758(3) 0.5749(3) 0.0580(11) Uani 1 1 d . . . . .
H10 H 0.188906 0.075439 0.535582 0.070 Uiso 1 1 calc R U . . .
C11 C 0.3427(4) 0.0815(3) 0.5324(3) 0.0623(12) Uani 1 1 d . . . . .
H11 H 0.341711 0.084339 0.464770 0.075 Uiso 1 1 calc R U . . .
C12 C 0.4360(4) 0.0830(2) 0.5912(3) 0.0529(10) Uani 1 1 d . . . . .
C13 C 0.4400(3) 0.0803(2) 0.6921(3) 0.0502(9) Uani 1 1 d . . . . .
H13 H 0.503326 0.082152 0.730499 0.060 Uiso 1 1 calc R U . . .
C14 C 0.2157(5) 0.0438(5) 1.2823(4) 0.116(3) Uani 1 1 d . . . . .
H14A H 0.144981 0.036563 1.294802 0.174 Uiso 1 1 calc R U . . .
H14B H 0.238982 0.089795 1.306963 0.174 Uiso 1 1 calc R U . . .
H14C H 0.258308 0.006879 1.314188 0.174 Uiso 1 1 calc R U . . .
C15 C 0.0075(3) -0.0151(2) 0.8842(3) 0.0455(9) Uani 1 1 d . . . . .
H15 H -0.061720 -0.012861 0.896297 0.055 Uiso 1 1 calc R U . . .
C16 C 0.0533(3) -0.0843(2) 0.8809(3) 0.0478(9) Uani 1 1 d . . . . .
C17 C 0.1578(3) -0.0939(2) 0.8626(3) 0.0451(9) Uani 1 1 d . . . . .
C18 C 0.1938(3) -0.1664(2) 0.8603(3) 0.0474(9) Uani 1 1 d . . . . .
C19 C 0.1295(4) -0.2228(2) 0.8734(4) 0.0670(13) Uani 1 1 d . . . . .
H19 H 0.154922 -0.269363 0.871077 0.080 Uiso 1 1 calc R U . . .
C20 C 0.0261(4) -0.2119(3) 0.8902(4) 0.0722(14) Uani 1 1 d . . . . .
H20 H -0.016752 -0.250752 0.899346 0.087 Uiso 1 1 calc R U . . .
C21 C -0.0111(3) -0.1438(2) 0.8931(3) 0.0593(11) Uani 1 1 d . . . . .
H21 H -0.080098 -0.136436 0.903222 0.071 Uiso 1 1 calc R U . . .
C22 C 0.0030(3) 0.1120(2) 0.8711(3) 0.0473(9) Uani 1 1 d . . . . .
C23 C 0.0733(3) 0.1699(2) 0.8659(3) 0.0524(10) Uani 1 1 d . . . . .
C24 C 0.0328(4) 0.2400(2) 0.8636(4) 0.0646(12) Uani 1 1 d . . . . .
H24 H 0.077011 0.278956 0.859528 0.078 Uiso 1 1 calc R U . . .
C25 C -0.0704(4) 0.2513(3) 0.8673(4) 0.0742(14) Uani 1 1 d . . . . .
H25 H -0.096549 0.297809 0.866250 0.089 Uiso 1 1 calc R U . . .
C26 C -0.1365(4) 0.1930(3) 0.8725(4) 0.0664(12) Uani 1 1 d . . . . .
C27 C -0.1015(3) 0.1232(3) 0.8743(3) 0.0561(10) Uani 1 1 d . . . . .
H27 H -0.146968 0.084877 0.877640 0.067 Uiso 1 1 calc R U . . .
C28 C 0.3399(4) -0.2418(3) 0.8511(5) 0.0798(15) Uani 1 1 d . . . . .
H28A H 0.302674 -0.272921 0.804325 0.120 Uiso 1 1 calc R U . . .
H28B H 0.335911 -0.260244 0.915830 0.120 Uiso 1 1 calc R U . . .
H28C H 0.411190 -0.239266 0.838172 0.120 Uiso 1 1 calc R U . . .
O11 O 0.7327(5) 0.1079(3) 0.3691(4) 0.147(2) Uani 1 1 d . . . . .
H11A H 0.677197 0.103069 0.396431 0.221 Uiso 1 1 d R U . . .
H11B H 0.715195 0.133387 0.318848 0.221 Uiso 1 1 d R U . . .
N5 N 0.8734(5) 0.1805(3) 0.4903(5) 0.1023(17) Uani 1 1 d D . . . .
H5A H 0.823(3) 0.139(2) 0.459(3) 0.074(15) Uiso 1 1 d D . . . .
C29 C 0.8206(14) 0.2401(8) 0.5304(13) 0.255(9) Uani 1 1 d . . . . .
H29A H 0.874671 0.275593 0.544521 0.306 Uiso 1 1 d R U . . .
H29B H 0.776291 0.258962 0.475182 0.306 Uiso 1 1 d R U . . .
C30 C 0.7671(10) 0.2450(6) 0.6033(10) 0.180(5) Uani 1 1 d . . . . .
H30A H 0.712167 0.210369 0.595683 0.271 Uiso 1 1 d R U . . .
H30B H 0.738135 0.292360 0.604788 0.271 Uiso 1 1 d R U . . .
H30C H 0.809726 0.236127 0.663345 0.271 Uiso 1 1 d R U . . .
C31 C 0.9433(11) 0.2209(8) 0.4221(14) 0.236(7) Uani 1 1 d . . . . .
H31A H 0.998587 0.248474 0.457201 0.283 Uiso 1 1 d R U . . .
H31B H 0.903847 0.250454 0.373488 0.283 Uiso 1 1 d R U . . .
C32 C 0.9797(14) 0.149(3) 0.3774(13) 0.70(4) Uani 1 1 d . . . . .
H32A H 0.988803 0.114459 0.428807 1.054 Uiso 1 1 d R U . . .
H32B H 1.044483 0.156848 0.350672 1.054 Uiso 1 1 d R U . . .
H32C H 0.928978 0.132487 0.326888 1.054 Uiso 1 1 d R U . . .
C33 C 0.9360(16) 0.1424(9) 0.5723(16) 0.321(12) Uani 1 1 d D . . . .
H33A H 1.005876 0.154772 0.559009 0.385 Uiso 1 1 d R U . . .
H33B H 0.924127 0.171521 0.628563 0.385 Uiso 1 1 d R U . . .
C34 C 0.9488(15) 0.0773(11) 0.6036(17) 0.368(17) Uani 1 1 d D . . . .
H34A H 0.904198 0.041760 0.571109 0.551 Uiso 1 1 d R U . . .
H34B H 0.935349 0.080730 0.670813 0.551 Uiso 1 1 d R U . . .
H34C H 1.019846 0.063884 0.600211 0.551 Uiso 1 1 d 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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 '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
O1 Co1 O2 178.67(11) . . ?
O1 Co1 O7 91.08(12) . . ?
O1 Co1 N1 95.37(12) . . ?
O1 Co1 N3 87.99(12) . . ?
O2 Co1 O7 88.44(12) . . ?
O6 Co1 O1 90.54(13) . . ?
O6 Co1 O2 89.96(12) . . ?
O6 Co1 O7 177.92(12) . . ?
O6 Co1 N1 87.37(12) . . ?
O6 Co1 N3 95.53(12) . . ?
N1 Co1 O2 85.88(12) . . ?
N1 Co1 O7 91.19(12) . . ?
N3 Co1 O2 90.73(12) . . ?
N3 Co1 O7 85.82(13) . . ?
N3 Co1 N1 175.54(13) . . ?
C3 O1 Co1 124.9(2) . . ?
C9 O2 Co1 111.4(3) . . ?
C4 O3 C14 118.2(4) . . ?
C17 O6 Co1 124.2(3) . . ?
C23 O7 Co1 111.4(3) . . ?
C18 O8 C28 117.3(4) . . ?
C1 N1 Co1 125.5(3) . . ?
C1 N1 C8 123.2(3) . . ?
C8 N1 Co1 111.2(2) . . ?
O4 N2 O5 122.7(4) . . ?
O4 N2 C12 118.3(4) . . ?
O5 N2 C12 118.9(5) . . ?
C15 N3 Co1 125.7(3) . . ?
C15 N3 C22 122.8(3) . . ?
C22 N3 Co1 111.4(2) . . ?
O9 N4 O10 123.4(5) . . ?
O9 N4 C26 118.8(5) . . ?
O10 N4 C26 117.8(6) . . ?
N1 C1 H1 117.3 . . ?
N1 C1 C2 125.3(4) . . ?
C2 C1 H1 117.3 . . ?
C1 C2 C7 117.4(4) . . ?
C3 C2 C1 122.8(4) . . ?
C3 C2 C7 119.7(4) . . ?
O1 C3 C2 125.9(4) . . ?
O1 C3 C4 117.1(3) . . ?
C2 C3 C4 117.0(3) . . ?
O3 C4 C3 113.7(3) . . ?
O3 C4 C5 125.2(4) . . ?
C5 C4 C3 121.1(4) . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 H6 120.1 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.3(4) . . ?
C6 C7 H7 119.3 . . ?
N1 C8 C9 111.9(3) . . ?
C13 C8 N1 127.1(4) . . ?
C13 C8 C9 121.0(4) . . ?
O2 C9 C8 119.5(4) . . ?
O2 C9 C10 122.6(4) . . ?
C10 C9 C8 117.9(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(4) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 N2 118.6(4) . . ?
C13 C12 N2 119.6(4) . . ?
C13 C12 C11 121.8(4) . . ?
C8 C13 C12 118.8(4) . . ?
C8 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 H15 117.4 . . ?
N3 C15 C16 125.2(4) . . ?
C16 C15 H15 117.4 . . ?
C17 C16 C15 122.2(4) . . ?
C21 C16 C15 117.1(4) . . ?
C21 C16 C17 120.7(4) . . ?
O6 C17 C16 126.4(4) . . ?
O6 C17 C18 117.1(4) . . ?
C16 C17 C18 116.4(3) . . ?
O8 C18 C17 114.1(3) . . ?
C19 C18 O8 124.6(4) . . ?
C19 C18 C17 121.3(4) . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(4) . . ?
C20 C19 H19 119.4 . . ?
C19 C20 H20 120.3 . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
C23 C22 N3 111.9(3) . . ?
C27 C22 N3 126.4(4) . . ?
C27 C22 C23 121.8(4) . . ?
O7 C23 C22 119.1(4) . . ?
O7 C23 C24 123.1(4) . . ?
C24 C23 C22 117.8(4) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.6(5) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(4) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 N4 119.2(5) . . ?
C27 C26 N4 118.4(5) . . ?
C27 C26 C25 122.4(4) . . ?
C22 C27 C26 117.8(4) . . ?
C22 C27 H27 121.1 . . ?
C26 C27 H27 121.1 . . ?
O8 C28 H28A 109.5 . . ?
O8 C28 H28B 109.5 . . ?
O8 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H11A O11 H11B 104.5 . . ?
C29 N5 H5A 115(3) . . ?
C29 N5 C31 100.7(11) . . ?
C29 N5 C33 108.6(11) . . ?
C31 N5 H5A 118(3) . . ?
C33 N5 H5A 102(3) . . ?
C33 N5 C31 112.2(11) . . ?
N5 C29 H29A 103.9 . . ?
N5 C29 H29B 104.3 . . ?
H29A C29 H29B 105.5 . . ?
C30 C29 N5 132.1(15) . . ?
C30 C29 H29A 103.4 . . ?
C30 C29 H29B 105.2 . . ?
C29 C30 H30A 108.7 . . ?
C29 C30 H30B 109.1 . . ?
C29 C30 H30C 110.6 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 H31A 113.6 . . ?
N5 C31 H31B 112.9 . . ?
H31A C31 H31B 110.7 . . ?
C32 C31 N5 92.4(16) . . ?
C32 C31 H31A 114.2 . . ?
C32 C31 H31B 111.9 . . ?
C31 C32 H32A 108.0 . . ?
C31 C32 H32B 109.8 . . ?
C31 C32 H32C 110.6 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 H33A 101.0 . . ?
N5 C33 H33B 102.5 . . ?
H33A C33 H33B 104.1 . . ?
C34 C33 N5 137(2) . . ?
C34 C33 H33A 101.2 . . ?
C34 C33 H33B 106.6 . . ?
C33 C34 H34A 116.3 . . ?
C33 C34 H34B 103.2 . . ?
C33 C34 H34C 108.7 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
Co1 O1 1.881(3) . ?
Co1 O2 1.910(3) . ?
Co1 O6 1.880(3) . ?
Co1 O7 1.912(3) . ?
Co1 N1 1.901(3) . ?
Co1 N3 1.893(3) . ?
O1 C3 1.305(4) . ?
O2 C9 1.299(5) . ?
O3 C4 1.359(5) . ?
O3 C14 1.401(6) . ?
O4 N2 1.228(6) . ?
O5 N2 1.230(5) . ?
O6 C17 1.308(5) . ?
O7 C23 1.306(5) . ?
O8 C18 1.370(5) . ?
O8 C28 1.408(5) . ?
O9 N4 1.221(7) . ?
O10 N4 1.234(6) . ?
N1 C1 1.288(5) . ?
N1 C8 1.416(5) . ?
N2 C12 1.442(6) . ?
N3 C15 1.284(5) . ?
N3 C22 1.422(5) . ?
N4 C26 1.458(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.412(6) . ?
C2 C3 1.410(5) . ?
C2 C7 1.428(5) . ?
C3 C4 1.432(5) . ?
C4 C5 1.369(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.343(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.423(6) . ?
C8 C13 1.373(5) . ?
C9 C10 1.400(6) . ?
C10 H10 0.9300 . ?
C10 C11 1.373(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(7) . ?
C12 C13 1.384(6) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C16 1.423(6) . ?
C16 C17 1.414(5) . ?
C16 C21 1.410(6) . ?
C17 C18 1.430(5) . ?
C18 C19 1.366(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.398(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.359(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.420(6) . ?
C22 C27 1.376(6) . ?
C23 C24 1.408(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.361(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.391(7) . ?
C26 C27 1.379(6) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O11 H11A 0.8500 . ?
O11 H11B 0.8500 . ?
N5 H5A 1.079(19) . ?
N5 C29 1.443(13) . ?
N5 C31 1.563(14) . ?
N5 C33 1.499(19) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.279(16) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.56(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9599 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.293(14) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
Co1 O1 C3 C2 -1.0(5) . . . . ?
Co1 O1 C3 C4 177.9(3) . . . . ?
Co1 O2 C9 C8 -0.5(4) . . . . ?
Co1 O2 C9 C10 179.3(3) . . . . ?
Co1 O6 C17 C16 6.5(6) . . . . ?
Co1 O6 C17 C18 -174.2(3) . . . . ?
Co1 O7 C23 C22 5.5(5) . . . . ?
Co1 O7 C23 C24 -175.2(4) . . . . ?
Co1 N1 C1 C2 -1.1(6) . . . . ?
Co1 N1 C8 C9 4.3(4) . . . . ?
Co1 N1 C8 C13 -174.6(3) . . . . ?
Co1 N3 C15 C16 -5.9(6) . . . . ?
Co1 N3 C22 C23 -3.4(4) . . . . ?
Co1 N3 C22 C27 176.1(3) . . . . ?
O1 Co1 O6 C17 78.7(3) . . . . ?
O1 Co1 N3 C15 -81.1(3) . . . . ?
O1 Co1 N3 C22 96.3(3) . . . . ?
O1 C3 C4 O3 0.6(5) . . . . ?
O1 C3 C4 C5 -177.8(4) . . . . ?
O2 Co1 O6 C17 -100.1(3) . . . . ?
O2 Co1 N3 C15 99.3(3) . . . . ?
O2 Co1 N3 C22 -83.3(3) . . . . ?
O2 C9 C10 C11 -176.6(4) . . . . ?
O3 C4 C5 C6 -178.8(4) . . . . ?
O4 N2 C12 C11 -178.6(5) . . . . ?
O4 N2 C12 C13 0.0(7) . . . . ?
O5 N2 C12 C11 -0.6(6) . . . . ?
O5 N2 C12 C13 178.0(4) . . . . ?
O6 Co1 O1 C3 90.1(3) . . . . ?
O6 Co1 N3 C15 9.2(3) . . . . ?
O6 Co1 N3 C22 -173.3(2) . . . . ?
O6 C17 C18 O8 1.7(5) . . . . ?
O6 C17 C18 C19 -178.2(4) . . . . ?
O7 Co1 O1 C3 -88.6(3) . . . . ?
O7 Co1 N3 C15 -172.4(3) . . . . ?
O7 Co1 N3 C22 5.1(2) . . . . ?
O7 C23 C24 C25 -178.6(4) . . . . ?
O8 C18 C19 C20 179.7(5) . . . . ?
O9 N4 C26 C25 177.0(6) . . . . ?
O9 N4 C26 C27 -3.8(8) . . . . ?
O10 N4 C26 C25 -3.9(8) . . . . ?
O10 N4 C26 C27 175.2(5) . . . . ?
N1 Co1 O1 C3 2.7(3) . . . . ?
N1 Co1 O6 C17 174.1(3) . . . . ?
N1 C1 C2 C3 3.8(6) . . . . ?
N1 C1 C2 C7 -177.0(4) . . . . ?
N1 C8 C9 O2 -2.6(5) . . . . ?
N1 C8 C9 C10 177.6(3) . . . . ?
N1 C8 C13 C12 -179.9(4) . . . . ?
N2 C12 C13 C8 -177.5(4) . . . . ?
N3 Co1 O1 C3 -174.4(3) . . . . ?
N3 Co1 O6 C17 -9.3(3) . . . . ?
N3 C15 C16 C17 -0.3(6) . . . . ?
N3 C15 C16 C21 -177.9(4) . . . . ?
N3 C22 C23 O7 -1.4(5) . . . . ?
N3 C22 C23 C24 179.3(4) . . . . ?
N3 C22 C27 C26 -179.6(4) . . . . ?
N4 C26 C27 C22 -178.9(4) . . . . ?
C1 N1 C8 C9 -177.3(3) . . . . ?
C1 N1 C8 C13 3.8(6) . . . . ?
C1 C2 C3 O1 -2.6(6) . . . . ?
C1 C2 C3 C4 178.5(4) . . . . ?
C1 C2 C7 C6 -179.6(4) . . . . ?
C2 C3 C4 O3 179.6(4) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C3 C2 C7 C6 -0.3(6) . . . . ?
C3 C4 C5 C6 -0.6(7) . . . . ?
C4 C5 C6 C7 -0.5(7) . . . . ?
C5 C6 C7 C2 1.0(7) . . . . ?
C7 C2 C3 O1 178.1(4) . . . . ?
C7 C2 C3 C4 -0.8(6) . . . . ?
C8 N1 C1 C2 -179.3(4) . . . . ?
C8 C9 C10 C11 3.2(6) . . . . ?
C9 C8 C13 C12 1.3(6) . . . . ?
C9 C10 C11 C12 -0.9(7) . . . . ?
C10 C11 C12 N2 177.3(4) . . . . ?
C10 C11 C12 C13 -1.3(7) . . . . ?
C11 C12 C13 C8 1.1(6) . . . . ?
C13 C8 C9 O2 176.4(4) . . . . ?
C13 C8 C9 C10 -3.4(6) . . . . ?
C14 O3 C4 C3 -173.1(5) . . . . ?
C14 O3 C4 C5 5.2(7) . . . . ?
C15 N3 C22 C23 174.1(3) . . . . ?
C15 N3 C22 C27 -6.4(6) . . . . ?
C15 C16 C17 O6 0.0(6) . . . . ?
C15 C16 C17 C18 -179.4(4) . . . . ?
C15 C16 C21 C20 179.5(4) . . . . ?
C16 C17 C18 O8 -178.9(3) . . . . ?
C16 C17 C18 C19 1.2(6) . . . . ?
C17 C16 C21 C20 1.8(7) . . . . ?
C17 C18 C19 C20 -0.5(7) . . . . ?
C18 C19 C20 C21 0.3(8) . . . . ?
C19 C20 C21 C16 -1.0(8) . . . . ?
C21 C16 C17 O6 177.5(4) . . . . ?
C21 C16 C17 C18 -1.9(6) . . . . ?
C22 N3 C15 C16 176.9(4) . . . . ?
C22 C23 C24 C25 0.6(7) . . . . ?
C23 C22 C27 C26 -0.1(6) . . . . ?
C23 C24 C25 C26 -0.5(8) . . . . ?
C24 C25 C26 N4 179.2(5) . . . . ?
C24 C25 C26 C27 0.1(8) . . . . ?
C25 C26 C27 C22 0.2(7) . . . . ?
C27 C22 C23 O7 179.0(4) . . . . ?
C27 C22 C23 C24 -0.3(6) . . . . ?
C28 O8 C18 C17 173.4(4) . . . . ?
C28 O8 C18 C19 -6.8(7) . . . . ?
C29 N5 C31 C32 -172.7(13) . . . . ?
C29 N5 C33 C34 130(2) . . . . ?
C31 N5 C29 C30 -165(2) . . . . ?
C31 N5 C33 C34 -120(2) . . . . ?
C33 N5 C29 C30 -48(3) . . . . ?
C33 N5 C31 C32 71.9(15) . . . . ?
