#------------------------------------------------------------------------------
#$Date: 2025-11-29 21:47:31 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303780 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/93/7719347.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_7719347
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         'C30 H24 Co N4 O10, C6 H16 N'
_chemical_formula_sum            'C36 H40 Co N5 O10'
_chemical_formula_weight         761.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2025-03-05
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7181)
;
_audit_update_record
;
2025-05-12 deposited with the CCDC.	2025-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.916(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6378(5)
_cell_length_b                   10.3453(4)
_cell_length_c                   23.3047(9)
_cell_measurement_reflns_used    8069
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.6980
_cell_measurement_theta_min      4.0370
_cell_volume                     3516.1(2)
_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 0.854
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  60.00   1.00    9.82    --  -10.76  38.00 120.00   95
  2  ω    -25.00  63.00   1.00    9.82    --  -10.76  38.00-150.00   88
  3  ω      1.00  49.00   1.00    9.82    --   10.92  38.00  60.00   48
  4  ω     -8.00  19.00   1.00    9.82    --   10.92  93.00 137.00   27
;
_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      -0.0379968000
_diffrn_orient_matrix_UB_12      -0.0425818000
_diffrn_orient_matrix_UB_13      -0.0040882000
_diffrn_orient_matrix_UB_21      0.0127267000
_diffrn_orient_matrix_UB_22      -0.0156460000
_diffrn_orient_matrix_UB_23      -0.0278495000
_diffrn_orient_matrix_UB_31      0.0275414000
_diffrn_orient_matrix_UB_32      -0.0514464000
_diffrn_orient_matrix_UB_33      0.0118560000
_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  0.0297
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19407
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.524
_diffrn_reflns_theta_min         3.418
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.554
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64416
_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    1.439
_exptl_crystal_description       prism
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         8397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0503
_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)+(0.0503P)²+2.3765P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1271
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6247
_reflns_number_total             8397
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt01680k2.cif
_cod_data_source_block           anpoetco
_cod_depositor_comments
'Adding full bibliography for 7719344--7719347.cif.'
_cod_database_code               7719347
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C30 H24 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, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=1-FVAR(1)
 Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 N5(H5A)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C29(H29A,H29B), C29A(H29C,H29D), C31(H31A,H31B), C33(H33A,
 H33B), C35(H35A,H35B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C16(H16),
 C20(H20), C21(H21), C22(H22), C25(H25), C26(H26), C28(H28)
3.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C30(H30A,H30B,H30C), C30A(H30D,H30E,H30F), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C)
;
_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 1.334
_oxdiff_exptl_absorpt_empirical_full_min 0.714
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.34823(2) 0.22285(3) 0.43058(2) 0.03006(10) Uani 1 1 d . . . . .
O1 O 0.35705(11) 0.19036(16) 0.51124(7) 0.0347(4) Uani 1 1 d . . . . .
O2 O 0.33759(12) 0.24889(16) 0.35031(7) 0.0384(4) Uani 1 1 d . . . . .
O3 O 0.00248(17) 0.4589(3) 0.57533(11) 0.0941(10) Uani 1 1 d . . . . .
O4 O 0.04530(17) 0.3711(3) 0.65611(10) 0.0804(8) Uani 1 1 d . . . . .
O5 O 0.36498(13) 0.29282(19) 0.23766(8) 0.0487(5) Uani 1 1 d . . . . .
O6 O 0.42100(11) 0.37399(16) 0.43968(8) 0.0396(4) Uani 1 1 d . . . . .
O7 O 0.27405(11) 0.07317(15) 0.42044(7) 0.0351(4) Uani 1 1 d . . . . .
O8 O 0.78850(16) 0.1599(3) 0.36720(13) 0.0896(9) Uani 1 1 d . . . . .
O9 O 0.81723(17) 0.3632(3) 0.36681(14) 0.0930(9) Uani 1 1 d . . . . .
O10 O 0.15424(15) -0.1041(2) 0.44507(12) 0.0647(6) Uani 1 1 d . . . . .
N1 N 0.24427(13) 0.32481(18) 0.44340(8) 0.0299(4) Uani 1 1 d . . . . .
N2 N 0.05640(17) 0.3933(3) 0.60556(11) 0.0606(7) Uani 1 1 d . . . . .
N3 N 0.45978(13) 0.13424(18) 0.42250(8) 0.0320(4) Uani 1 1 d . . . . .
N4 N 0.76597(18) 0.2726(3) 0.37407(12) 0.0614(7) Uani 1 1 d . . . . .
C1 C 0.20606(16) 0.4063(2) 0.40768(10) 0.0328(5) Uani 1 1 d . . . . .
H1 H 0.158809 0.456499 0.420055 0.039 Uiso 1 1 calc R U . . .
C2 C 0.23041(17) 0.4263(2) 0.35014(10) 0.0343(5) Uani 1 1 d . . . . .
C3 C 0.29538(16) 0.3478(2) 0.32508(10) 0.0334(5) Uani 1 1 d . . . . .
C4 C 0.31028(18) 0.3734(2) 0.26659(11) 0.0386(6) Uani 1 1 d . . . . .
C5 C 0.2639(2) 0.4700(3) 0.23673(12) 0.0500(7) Uani 1 1 d . . . . .
H5 H 0.275006 0.484820 0.198587 0.060 Uiso 1 1 calc R U . . .
C6 C 0.2006(2) 0.5464(3) 0.26189(13) 0.0554(8) Uani 1 1 d . . . . .
H6 H 0.169984 0.612011 0.240836 0.067 Uiso 1 1 calc R U . . .
C7 C 0.1836(2) 0.5249(3) 0.31776(12) 0.0465(6) Uani 1 1 d . . . . .
H7 H 0.140792 0.575631 0.334624 0.056 Uiso 1 1 calc R U . . .
C8 C 0.22107(16) 0.3108(2) 0.50069(10) 0.0321(5) Uani 1 1 d . . . . .
C9 C 0.28706(16) 0.2374(2) 0.53484(10) 0.0338(5) Uani 1 1 d . . . . .
C10 C 0.27411(19) 0.2204(3) 0.59342(11) 0.0444(6) Uani 1 1 d . . . . .
H10 H 0.317395 0.174711 0.616916 0.053 Uiso 1 1 calc R U . . .
C11 C 0.1988(2) 0.2700(3) 0.61628(11) 0.0485(7) Uani 1 1 d . . . . .
H11 H 0.190093 0.256778 0.654909 0.058 Uiso 1 1 calc R U . . .
C12 C 0.13531(18) 0.3404(3) 0.58143(11) 0.0451(6) Uani 1 1 d . . . . .
C13 C 0.14551(17) 0.3621(3) 0.52362(11) 0.0407(6) Uani 1 1 d . . . . .
H13 H 0.102425 0.409946 0.500966 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4597(2) 0.2931(4) 0.25530(18) 0.0782(11) Uani 1 1 d . . . . .
H14A H 0.468608 0.277543 0.296450 0.094 Uiso 1 1 calc R U . . .
H14B H 0.485280 0.377191 0.247634 0.094 Uiso 1 1 calc R U . . .
C15 C 0.5071(3) 0.1952(5) 0.2254(3) 0.140(3) Uani 1 1 d . . . . .
H15A H 0.491598 0.203319 0.184704 0.211 Uiso 1 1 calc R U . . .
H15B H 0.489220 0.111222 0.237974 0.211 Uiso 1 1 calc R U . . .
H15C H 0.572064 0.205720 0.233625 0.211 Uiso 1 1 calc R U . . .
C16 C 0.47124(17) 0.0109(2) 0.42609(11) 0.0373(6) Uani 1 1 d . . . . .
H16 H 0.530210 -0.021190 0.423959 0.045 Uiso 1 1 calc R U . . .
C17 C 0.39952(17) -0.0801(2) 0.43313(11) 0.0368(5) Uani 1 1 d . . . . .
C18 C 0.30658(17) -0.0439(2) 0.43271(10) 0.0343(5) Uani 1 1 d . . . . .
C19 C 0.24350(18) -0.1421(3) 0.44361(12) 0.0435(6) Uani 1 1 d . . . . .
C20 C 0.2706(2) -0.2689(3) 0.44946(14) 0.0551(8) Uani 1 1 d . . . . .
H20 H 0.227314 -0.332071 0.455584 0.066 Uiso 1 1 calc R U . . .
C21 C 0.3613(2) -0.3045(3) 0.44639(15) 0.0579(8) Uani 1 1 d . . . . .
H21 H 0.378574 -0.390959 0.448956 0.070 Uiso 1 1 calc R U . . .
C22 C 0.4247(2) -0.2111(2) 0.43959(13) 0.0485(7) Uani 1 1 d . . . . .
H22 H 0.486027 -0.234082 0.439178 0.058 Uiso 1 1 calc R U . . .
C23 C 0.53106(16) 0.2238(2) 0.41510(10) 0.0343(5) Uani 1 1 d . . . . .
C24 C 0.50404(17) 0.3525(2) 0.42560(11) 0.0375(5) Uani 1 1 d . . . . .
C25 C 0.5675(2) 0.4518(3) 0.42058(14) 0.0515(7) Uani 1 1 d . . . . .
H25 H 0.551503 0.536651 0.428372 0.062 Uiso 1 1 calc R U . . .
C26 C 0.6528(2) 0.4250(3) 0.40430(14) 0.0534(7) Uani 1 1 d . . . . .
H26 H 0.694807 0.491450 0.400810 0.064 Uiso 1 1 calc R U . . .
C27 C 0.67661(18) 0.2989(3) 0.39301(12) 0.0465(7) Uani 1 1 d . . . . .
C28 C 0.61668(17) 0.1965(3) 0.39871(11) 0.0413(6) Uani 1 1 d . . . . .
H28 H 0.634142 0.111976 0.391603 0.050 Uiso 1 1 calc R U . . .
C29 C 0.0903(6) -0.1886(11) 0.4620(6) 0.096(5) Uani 0.443(11) 1 d . . P A 1
H29A H 0.030931 -0.149632 0.451602 0.115 Uiso 0.443(11) 1 calc R U P A 1
H29B H 0.093754 -0.264798 0.437951 0.115 Uiso 0.443(11) 1 calc R U P A 1
C30 C 0.0889(8) -0.2292(15) 0.5138(5) 0.103(5) Uani 0.443(11) 1 d . . P A 1
H30A H 0.090058 -0.156705 0.539609 0.154 Uiso 0.443(11) 1 calc R U P A 1
H30B H 0.141477 -0.282828 0.523536 0.154 Uiso 0.443(11) 1 calc R U P A 1
H30C H 0.034031 -0.278472 0.517256 0.154 Uiso 0.443(11) 1 calc R U P A 1
C29A C 0.1256(8) -0.066(2) 0.5005(7) 0.096(5) Uani 0.557(11) 1 d . . P A 2
H29C H 0.136080 0.025003 0.507552 0.227 Uiso 0.557(11) 1 calc R U P A 2
H29D H 0.157668 -0.115768 0.531330 0.227 Uiso 0.557(11) 1 calc R U P A 2
C30A C 0.0239(16) -0.097(2) 0.4949(10) 0.103(5) Uani 0.557(11) 1 d . . P A 2
H30D H 0.014525 -0.182131 0.478604 0.158 Uiso 0.557(11) 1 calc R U P A 2
H30E H -0.008100 -0.034849 0.470320 0.158 Uiso 0.557(11) 1 calc R U P A 2
H30F H 0.001018 -0.095057 0.532278 0.158 Uiso 0.557(11) 1 calc R U P A 2
N5 N 0.16548(16) 0.0293(2) 0.31128(10) 0.0491(6) Uani 1 1 d . . . . .
H5A H 0.203513 0.040610 0.347634 0.059(6) Uani 1 1 d . . . . .
C31 C 0.2293(2) 0.0326(3) 0.26416(15) 0.0600(8) Uani 1 1 d . . . . .
H31A H 0.193843 0.019961 0.227489 0.072 Uiso 1 1 calc R U . . .
H31B H 0.257236 0.117599 0.263505 0.072 Uiso 1 1 calc R U . . .
C32 C 0.3032(3) -0.0664(5) 0.2703(2) 0.0991(15) Uani 1 1 d . . . . .
H32A H 0.343207 -0.055645 0.240068 0.149 Uiso 1 1 calc R U . . .
H32B H 0.276471 -0.151157 0.267832 0.149 Uiso 1 1 calc R U . . .
H32C H 0.337729 -0.056328 0.306954 0.149 Uiso 1 1 calc R U . . .
C33 C 0.1181(3) -0.0977(3) 0.31508(15) 0.0691(10) Uani 1 1 d . . . . .
H33A H 0.081725 -0.096139 0.347971 0.083 Uiso 1 1 calc R U . . .
H33B H 0.163946 -0.164892 0.321781 0.083 Uiso 1 1 calc R U . . .
C34 C 0.0569(3) -0.1314(4) 0.26235(18) 0.0844(12) Uani 1 1 d . . . . .
H34A H 0.091627 -0.129220 0.229243 0.127 Uiso 1 1 calc R U . . .
H34B H 0.007652 -0.070000 0.257469 0.127 Uiso 1 1 calc R U . . .
H34C H 0.032214 -0.216481 0.266569 0.127 Uiso 1 1 calc R U . . .
C35 C 0.1013(2) 0.1414(3) 0.30596(14) 0.0588(8) Uani 1 1 d . . . . .
H35A H 0.060575 0.131301 0.271184 0.071 Uiso 1 1 calc R U . . .
H35B H 0.136508 0.219905 0.301997 0.071 Uiso 1 1 calc R U . . .
C36 C 0.0452(3) 0.1558(5) 0.35603(17) 0.0846(12) Uani 1 1 d . . . . .
H36A H 0.014906 0.238224 0.354005 0.127 Uiso 1 1 calc R U . . .
H36B H 0.084275 0.150329 0.391177 0.127 Uiso 1 1 calc R U . . .
H36C H 0.000171 0.088182 0.355125 0.127 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'
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
O2 Co1 O1 177.88(7) . . ?
O2 Co1 O6 89.48(8) . . ?
O2 Co1 O7 89.73(8) . . ?
O2 Co1 N1 94.46(8) . . ?
O2 Co1 N3 88.23(8) . . ?
O6 Co1 O1 92.60(8) . . ?
O6 Co1 O7 178.97(7) . . ?
O6 Co1 N1 88.53(8) . . ?
O6 Co1 N3 85.95(8) . . ?
O7 Co1 O1 88.19(7) . . ?
O7 Co1 N1 90.87(8) . . ?
O7 Co1 N3 94.69(8) . . ?
N1 Co1 O1 85.99(7) . . ?
N3 Co1 O1 91.53(8) . . ?
N3 Co1 N1 173.84(8) . . ?
C9 O1 Co1 111.29(14) . . ?
C3 O2 Co1 123.64(15) . . ?
C4 O5 C14 117.1(2) . . ?
C24 O6 Co1 110.99(15) . . ?
C18 O7 Co1 121.96(14) . . ?
C19 O10 C29A 116.8(6) . . ?
C29 O10 C19 120.2(5) . . ?
C1 N1 Co1 125.18(16) . . ?
C1 N1 C8 123.72(19) . . ?
C8 N1 Co1 110.67(14) . . ?
O3 N2 O4 121.9(3) . . ?
O3 N2 C12 119.3(2) . . ?
O4 N2 C12 118.9(2) . . ?
C16 N3 Co1 125.49(18) . . ?
C16 N3 C23 124.2(2) . . ?
C23 N3 Co1 110.21(15) . . ?
O8 N4 C27 118.7(3) . . ?
O9 N4 O8 122.4(3) . . ?
O9 N4 C27 118.8(3) . . ?
N1 C1 H1 117.5 . . ?
N1 C1 C2 125.1(2) . . ?
C2 C1 H1 117.5 . . ?
C3 C2 C1 122.3(2) . . ?
C7 C2 C1 117.2(2) . . ?
C7 C2 C3 120.5(2) . . ?
O2 C3 C2 124.9(2) . . ?
O2 C3 C4 118.0(2) . . ?
C2 C3 C4 116.9(2) . . ?
O5 C4 C3 120.1(2) . . ?
C5 C4 O5 118.7(2) . . ?
C5 C4 C3 120.9(2) . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.6(3) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(2) . . ?
C7 C6 H6 120.2 . . ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.5(3) . . ?
C6 C7 H7 119.7 . . ?
N1 C8 C9 112.2(2) . . ?
C13 C8 N1 126.5(2) . . ?
C13 C8 C9 121.3(2) . . ?
O1 C9 C8 119.2(2) . . ?
O1 C9 C10 122.8(2) . . ?
C10 C9 C8 118.0(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 C9 120.8(2) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.5(2) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 N2 119.5(2) . . ?
C13 C12 N2 118.4(2) . . ?
C13 C12 C11 122.1(2) . . ?
C8 C13 C12 118.2(2) . . ?
C8 C13 H13 120.9 . . ?
C12 C13 H13 120.9 . . ?
O5 C14 H14A 109.4 . . ?
O5 C14 H14B 109.4 . . ?
O5 C14 C15 111.1(4) . . ?
H14A C14 H14B 108.0 . . ?
C15 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 H16 117.8 . . ?
N3 C16 C17 124.5(2) . . ?
C17 C16 H16 117.8 . . ?
C18 C17 C16 122.8(2) . . ?
C22 C17 C16 117.2(2) . . ?
C22 C17 C18 119.9(2) . . ?
O7 C18 C17 125.0(2) . . ?
O7 C18 C19 118.0(2) . . ?
C19 C18 C17 117.0(2) . . ?
O10 C19 C18 116.1(2) . . ?
O10 C19 C20 122.7(3) . . ?
C20 C19 C18 121.1(3) . . ?
C19 C20 H20 119.4 . . ?
C19 C20 C21 121.2(3) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 118.9(3) . . ?
C22 C21 H21 120.5 . . ?
C17 C22 H22 119.3 . . ?
C21 C22 C17 121.5(3) . . ?
C21 C22 H22 119.3 . . ?
C24 C23 N3 112.0(2) . . ?
C28 C23 N3 126.9(2) . . ?
C28 C23 C24 121.1(2) . . ?
O6 C24 C23 118.9(2) . . ?
O6 C24 C25 122.4(2) . . ?
C25 C24 C23 118.7(2) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(3) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 N4 119.1(3) . . ?
C26 C27 C28 122.0(3) . . ?
C28 C27 N4 118.8(3) . . ?
C23 C28 C27 118.0(2) . . ?
C23 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
O10 C29 H29A 106.5 . . ?
O10 C29 H29B 106.5 . . ?
H29A C29 H29B 106.5 . . ?
C30 C29 O10 123.3(12) . . ?
C30 C29 H29A 106.5 . . ?
C30 C29 H29B 106.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O10 C29A H29C 111.2 . . ?
O10 C29A H29D 111.2 . . ?
O10 C29A C30A 103.0(15) . . ?
H29C C29A H29D 109.1 . . ?
C30A C29A H29C 111.2 . . ?
C30A C29A H29D 111.2 . . ?
C29A C30A H30D 109.5 . . ?
C29A C30A H30E 109.5 . . ?
C29A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C31 N5 H5A 106.6 . . ?
C33 N5 H5A 106.6 . . ?
C33 N5 C31 112.6(3) . . ?
C35 N5 H5A 106.6 . . ?
C35 N5 C31 110.4(2) . . ?
C35 N5 C33 113.4(3) . . ?
N5 C31 H31A 108.8 . . ?
N5 C31 H31B 108.8 . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 N5 114.0(3) . . ?
C32 C31 H31A 108.8 . . ?
C32 C31 H31B 108.8 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 H33A 108.8 . . ?
N5 C33 H33B 108.8 . . ?
N5 C33 C34 113.9(3) . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 H35A 108.9 . . ?
N5 C35 H35B 108.9 . . ?
N5 C35 C36 113.5(3) . . ?
H35A C35 H35B 107.7 . . ?
C36 C35 H35A 108.9 . . ?
C36 C35 H35B 108.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 1.9030(16) . ?
Co1 O2 1.8831(17) . ?
Co1 O6 1.8936(17) . ?
Co1 O7 1.8944(16) . ?
Co1 N1 1.8962(18) . ?
Co1 N3 1.8959(19) . ?
O1 C9 1.298(3) . ?
O2 C3 1.309(3) . ?
O3 N2 1.218(3) . ?
O4 N2 1.225(3) . ?
O5 C4 1.372(3) . ?
O5 C14 1.412(4) . ?
O6 C24 1.305(3) . ?
O7 C18 1.324(3) . ?
O8 N4 1.226(4) . ?
O9 N4 1.221(4) . ?
O10 C19 1.367(3) . ?
O10 C29 1.363(8) . ?
O10 C29A 1.445(16) . ?
N1 C1 1.280(3) . ?
N1 C8 1.413(3) . ?
N2 C12 1.435(3) . ?
N3 C16 1.289(3) . ?
N3 C23 1.417(3) . ?
N4 C27 1.442(4) . ?
C1 H1 0.9300 . ?
C1 C2 1.432(3) . ?
C2 C3 1.414(3) . ?
C2 C7 1.411(3) . ?
C3 C4 1.423(3) . ?
C4 C5 1.365(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.365(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.418(3) . ?
C8 C13 1.375(3) . ?
C9 C10 1.405(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.365(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.387(4) . ?
C12 C13 1.386(4) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.440(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.429(4) . ?
C17 C18 1.410(3) . ?
C17 C22 1.409(3) . ?
C18 C19 1.410(4) . ?
C19 C20 1.375(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.385(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.358(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.416(3) . ?
C23 C28 1.371(3) . ?
C24 C25 1.397(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.365(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.381(4) . ?
C27 C28 1.389(4) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.282(15) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29A H29C 0.9700 . ?
C29A H29D 0.9700 . ?
C29A C30A 1.52(3) . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
N5 H5A 0.9800 . ?
N5 C31 1.502(4) . ?
N5 C33 1.492(4) . ?
N5 C35 1.491(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.488(5) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.498(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.491(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 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 C9 C8 -4.6(3) . . . . ?
Co1 O1 C9 C10 176.3(2) . . . . ?
Co1 O2 C3 C2 -19.6(3) . . . . ?
Co1 O2 C3 C4 165.35(17) . . . . ?
Co1 O6 C24 C23 -9.4(3) . . . . ?
Co1 O6 C24 C25 170.7(2) . . . . ?
Co1 O7 C18 C17 -25.1(3) . . . . ?
Co1 O7 C18 C19 158.06(18) . . . . ?
Co1 N1 C1 C2 5.7(3) . . . . ?
Co1 N1 C8 C9 6.9(2) . . . . ?
Co1 N1 C8 C13 -174.4(2) . . . . ?
Co1 N3 C16 C17 4.2(4) . . . . ?
Co1 N3 C23 C24 10.2(2) . . . . ?
Co1 N3 C23 C28 -168.6(2) . . . . ?
O1 Co1 O6 C24 103.41(17) . . . . ?
O1 Co1 O7 C18 -65.55(19) . . . . ?
O1 Co1 N1 C1 165.2(2) . . . . ?
O1 Co1 N1 C8 -7.53(15) . . . . ?
O1 Co1 N3 C16 72.0(2) . . . . ?
O1 Co1 N3 C23 -104.72(15) . . . . ?
O1 C9 C10 C11 -179.1(3) . . . . ?
O2 Co1 O6 C24 -76.20(17) . . . . ?
O2 Co1 O7 C18 114.03(19) . . . . ?
O2 Co1 N1 C1 -16.9(2) . . . . ?
O2 Co1 N1 C8 170.40(16) . . . . ?
O2 Co1 N3 C16 -105.9(2) . . . . ?
O2 Co1 N3 C23 77.39(16) . . . . ?
O2 C3 C4 O5 2.2(4) . . . . ?
O2 C3 C4 C5 175.8(2) . . . . ?
O3 N2 C12 C11 177.4(3) . . . . ?
O3 N2 C12 C13 -2.4(5) . . . . ?
O4 N2 C12 C11 -2.5(5) . . . . ?
O4 N2 C12 C13 177.6(3) . . . . ?
O5 C4 C5 C6 173.5(3) . . . . ?
O6 Co1 O2 C3 -65.05(19) . . . . ?
O6 Co1 N1 C1 72.5(2) . . . . ?
O6 Co1 N1 C8 -100.24(16) . . . . ?
O6 Co1 N3 C16 164.5(2) . . . . ?
O6 Co1 N3 C23 -12.22(16) . . . . ?
O6 C24 C25 C26 -178.3(3) . . . . ?
O7 Co1 O2 C3 114.29(19) . . . . ?
O7 Co1 N1 C1 -106.7(2) . . . . ?
O7 Co1 N1 C8 80.60(16) . . . . ?
O7 Co1 N3 C16 -16.3(2) . . . . ?
O7 Co1 N3 C23 166.97(15) . . . . ?
O7 C18 C19 O10 -5.2(4) . . . . ?
O7 C18 C19 C20 171.7(3) . . . . ?
O8 N4 C27 C26 176.0(3) . . . . ?
O8 N4 C27 C28 -4.7(4) . . . . ?
O9 N4 C27 C26 -2.2(5) . . . . ?
O9 N4 C27 C28 177.0(3) . . . . ?
O10 C19 C20 C21 178.4(3) . . . . ?
N1 Co1 O2 C3 23.43(19) . . . . ?
N1 Co1 O6 C24 -170.68(17) . . . . ?
N1 Co1 O7 C18 -151.51(19) . . . . ?
N1 C1 C2 C3 5.8(4) . . . . ?
N1 C1 C2 C7 -177.1(2) . . . . ?
N1 C8 C9 O1 -1.5(3) . . . . ?
N1 C8 C9 C10 177.6(2) . . . . ?
N1 C8 C13 C12 -178.5(2) . . . . ?
N2 C12 C13 C8 -179.8(3) . . . . ?
N3 Co1 O2 C3 -151.02(19) . . . . ?
N3 Co1 O6 C24 12.06(17) . . . . ?
N3 Co1 O7 C18 25.83(19) . . . . ?
N3 C16 C17 C18 4.7(4) . . . . ?
N3 C16 C17 C22 -176.5(3) . . . . ?
N3 C23 C24 O6 -0.6(3) . . . . ?
N3 C23 C24 C25 179.3(2) . . . . ?
N3 C23 C28 C27 179.0(2) . . . . ?
N4 C27 C28 C23 -178.1(2) . . . . ?
C1 N1 C8 C9 -165.9(2) . . . . ?
C1 N1 C8 C13 12.8(4) . . . . ?
C1 C2 C3 O2 1.8(4) . . . . ?
C1 C2 C3 C4 176.9(2) . . . . ?
C1 C2 C7 C6 -177.5(3) . . . . ?
C2 C3 C4 O5 -173.2(2) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C2 C7 C6 -0.3(4) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 O5 C14 C15 174.1(4) . . . . ?
C4 C5 C6 C7 -0.3(5) . . . . ?
C5 C6 C7 C2 0.6(5) . . . . ?
C7 C2 C3 O2 -175.2(2) . . . . ?
C7 C2 C3 C4 -0.1(4) . . . . ?
C8 N1 C1 C2 177.5(2) . . . . ?
C8 C9 C10 C11 1.8(4) . . . . ?
C9 C8 C13 C12 0.2(4) . . . . ?
C9 C10 C11 C12 -1.3(5) . . . . ?
C10 C11 C12 N2 -179.6(3) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C11 C12 C13 C8 0.4(4) . . . . ?
C13 C8 C9 O1 179.6(2) . . . . ?
C13 C8 C9 C10 -1.2(4) . . . . ?
C14 O5 C4 C3 -68.7(4) . . . . ?
C14 O5 C4 C5 117.6(3) . . . . ?
C16 N3 C23 C24 -166.6(2) . . . . ?
C16 N3 C23 C28 14.7(4) . . . . ?
C16 C17 C18 O7 6.9(4) . . . . ?
C16 C17 C18 C19 -176.3(2) . . . . ?
C16 C17 C22 C21 -179.9(3) . . . . ?
C17 C18 C19 O10 177.7(2) . . . . ?
C17 C18 C19 C20 -5.4(4) . . . . ?
C18 C17 C22 C21 -1.0(4) . . . . ?
C18 C19 C20 C21 1.7(5) . . . . ?
C19 O10 C29 C30 69.4(15) . . . . ?
C19 O10 C29A C30A -152.0(11) . . . . ?
C19 C20 C21 C22 2.4(5) . . . . ?
C20 C21 C22 C17 -2.8(5) . . . . ?
C22 C17 C18 O7 -171.9(2) . . . . ?
C22 C17 C18 C19 5.0(4) . . . . ?
C23 N3 C16 C17 -179.5(2) . . . . ?
C23 C24 C25 C26 1.8(4) . . . . ?
C24 C23 C28 C27 0.4(4) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C25 C26 C27 N4 178.0(3) . . . . ?
C25 C26 C27 C28 -1.2(5) . . . . ?
C26 C27 C28 C23 1.2(4) . . . . ?
C28 C23 C24 O6 178.3(2) . . . . ?
C28 C23 C24 C25 -1.8(4) . . . . ?
C29 O10 C19 C18 -172.2(8) . . . . ?
C29 O10 C19 C20 10.9(9) . . . . ?
C29A O10 C19 C18 -91.0(9) . . . . ?
C29A O10 C19 C20 92.2(10) . . . . ?
C31 N5 C33 C34 -62.9(4) . . . . ?
C31 N5 C35 C36 -171.4(3) . . . . ?
C33 N5 C31 C32 -59.3(4) . . . . ?
C33 N5 C35 C36 61.1(4) . . . . ?
C35 N5 C31 C32 172.8(3) . . . . ?
C35 N5 C33 C34 63.4(4) . . . . ?
