# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ajovco
_database_code_depnum_ccdc_archive 'CCDC 2450219'
loop_
_audit_author_name
_audit_author_address
'Jan Grzegorz Malecki'
;University of Silesia, Katowice
Poland
;
_audit_update_record             
;
2025-05-12 deposited with the CCDC.	2025-09-01 downloaded from the CCDC.
;
_audit_creation_date             2024-08-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H26 Co N2 O6, C6 H16 N, 2(H2 O)'
_chemical_formula_sum            'C36 H46 Co N3 O8'
_chemical_formula_weight         707.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H26 N2 O6 Co1'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3535(6)
_cell_length_b                   12.4969(7)
_cell_length_c                   13.5917(6)
_cell_angle_alpha                96.621(4)
_cell_angle_beta                 109.747(5)
_cell_angle_gamma                106.675(5)
_cell_volume                     1689.82(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    95
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.2530
_cell_measurement_theta_min      5.3140
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16370
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.465
_diffrn_reflns_theta_min         3.502
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  11.00   1.00   44.47    --  -10.84 -57.00 120.00   88
  2  ω    -38.00  62.00   1.00   44.47    --  -10.84  57.00 -90.00  100
  3  ω    -17.00  38.00   1.00   44.47    --   10.84 -77.00   0.00   55
  4  ω    -19.00  21.00   1.00   44.47    --   10.84  77.00 120.00   40
  5  ω     37.00  68.00   1.00   44.47    --   10.84  38.00-150.00   31
;
_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      -0.0369794000
_diffrn_orient_matrix_UB_12      0.0502912000
_diffrn_orient_matrix_UB_13      0.0213184000
_diffrn_orient_matrix_UB_21      -0.0845815000
_diffrn_orient_matrix_UB_22      -0.0189771000
_diffrn_orient_matrix_UB_23      0.0064339000
_diffrn_orient_matrix_UB_31      0.0053095000
_diffrn_orient_matrix_UB_32      -0.0486969000
_diffrn_orient_matrix_UB_33      0.0674387000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5354
_reflns_number_total             7660
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.90 (Rigaku OD, 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)'
_computing_structure_solution    ?
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         7660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.048
_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)+(0.0868P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1660
_refine_special_details          ?
_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, All O(H,H) groups
2.a Free rotating group:
 O8(H8A,H8B), O7(H7A,H7B)
2.b Ternary CH refined with riding coordinates:
 N3(H3)
2.c Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B)
2.d Aromatic/amide H refined with riding coordinates:
 C19(H19), C1(H1), C11(H11), C20(H20), C21(H21), C7(H7), C24(H24), C15(H15),
 C10(H10), C6(H6), C13(H13), C27(H27), C5(H5), C25(H25)
2.e Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C28(H28A,H28B,
 H28C), C36(H36A,H36B,H36C), C34(H34A,H34B,H34C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.81633(3) 0.20532(3) 0.33093(3) 0.03413(14) Uani 1 1 d . . . . .
O2 O 0.95904(19) 0.14858(16) 0.39307(15) 0.0394(4) Uani 1 1 d . . . . .
O5 O 0.4703(2) 0.3019(2) 0.15115(19) 0.0649(7) Uani 1 1 d . . . . .
O3 O 0.92771(19) 0.31553(16) 0.28781(15) 0.0408(5) Uani 1 1 d . . . . .
O1 O 0.67240(19) 0.25553(16) 0.26733(15) 0.0415(5) Uani 1 1 d . . . . .
O4 O 0.70981(19) 0.09764(16) 0.38091(15) 0.0424(5) Uani 1 1 d . . . . .
O6 O 1.0998(2) 0.48500(17) 0.26531(17) 0.0542(6) Uani 1 1 d . . . . .
N2 N 0.7412(2) 0.09214(18) 0.20008(17) 0.0348(5) Uani 1 1 d . . . . .
N1 N 0.8885(2) 0.31275(19) 0.46448(17) 0.0356(5) Uani 1 1 d . . . . .
C3 C 0.6569(3) 0.3466(2) 0.3104(2) 0.0403(6) Uani 1 1 d . . . . .
C19 C 1.0385(3) 0.3927(3) 0.0802(3) 0.0519(8) Uani 1 1 d . . . . .
H19 H 1.099003 0.454891 0.071091 0.062 Uiso 1 1 calc R U . . .
C14 C 1.2392(4) 0.3901(4) 0.8296(3) 0.0799(13) Uani 1 1 d . . . . .
H14A H 1.251650 0.469866 0.832428 0.120 Uiso 1 1 calc R U . . .
H14B H 1.324602 0.381110 0.857794 0.120 Uiso 1 1 calc R U . . .
H14C H 1.189230 0.362786 0.871846 0.120 Uiso 1 1 calc R U . . .
C1 C 0.8507(3) 0.3976(2) 0.4846(2) 0.0406(6) Uani 1 1 d . . . . .
H1 H 0.900428 0.449637 0.550959 0.049 Uiso 1 1 calc R U . . .
C11 C 1.1926(3) 0.2309(3) 0.6731(3) 0.0613(9) Uani 1 1 d . . . . .
H11 H 1.259840 0.209660 0.718025 0.074 Uiso 1 1 calc R U . . .
C4 C 0.5471(3) 0.3755(3) 0.2498(3) 0.0497(8) Uani 1 1 d . . . . .
C20 C 0.9604(4) 0.2962(3) -0.0054(3) 0.0593(9) Uani 1 1 d . . . . .
H20 H 0.970396 0.293343 -0.070669 0.071 Uiso 1 1 calc R U . . .
C26 C 0.4857(3) -0.1997(3) 0.1406(3) 0.0522(8) Uani 1 1 d . . . . .
C21 C 0.8701(3) 0.2068(3) 0.0076(2) 0.0520(8) Uani 1 1 d . . . . .
H21 H 0.817365 0.143484 -0.049888 0.062 Uiso 1 1 calc R U . . .
C22 C 0.6491(3) -0.0090(2) 0.2053(2) 0.0391(6) Uani 1 1 d . . . . .
C7 C 0.7090(4) 0.5130(3) 0.4515(3) 0.0619(9) Uani 1 1 d . . . . .
H7 H 0.763149 0.559266 0.520058 0.074 Uiso 1 1 calc R U . . .
C24 C 0.5515(3) -0.0922(3) 0.3219(3) 0.0525(8) Uani 1 1 d . . . . .
H24 H 0.542698 -0.088743 0.387675 0.063 Uiso 1 1 calc R U . . .
C15 C 0.7605(3) 0.1076(2) 0.1139(2) 0.0392(6) Uani 1 1 d . . . . .
H15 H 0.709580 0.049286 0.051818 0.047 Uiso 1 1 calc R U . . .
C16 C 0.8541(3) 0.2077(2) 0.1065(2) 0.0389(6) Uani 1 1 d . . . . .
C10 C 1.1247(3) 0.1705(3) 0.5670(3) 0.0548(8) Uani 1 1 d . . . . .
H10 H 1.145574 0.108791 0.542226 0.066 Uiso 1 1 calc R U . . .
C17 C 0.9317(3) 0.3045(2) 0.1932(2) 0.0363(6) Uani 1 1 d . . . . .
C29 C 0.3604(4) 0.3261(4) 0.0841(3) 0.0868(13) Uani 1 1 d . . . . .
H29A H 0.322639 0.275135 0.014117 0.130 Uiso 1 1 calc R U . . .
H29B H 0.389546 0.404159 0.077854 0.130 Uiso 1 1 calc R U . . .
H29C H 0.294171 0.315391 0.114644 0.130 Uiso 1 1 calc R U . . .
C12 C 1.1638(3) 0.3218(3) 0.7146(3) 0.0571(9) Uani 1 1 d . . . . .
C2 C 0.7388(3) 0.4182(2) 0.4135(2) 0.0440(7) Uani 1 1 d . . . . .
C30 C 1.2028(4) 0.5756(3) 0.2600(3) 0.0679(11) Uani 1 1 d . . . . .
H30A H 1.165195 0.616071 0.209137 0.102 Uiso 1 1 calc R U . . .
H30B H 1.260751 0.545202 0.237530 0.102 Uiso 1 1 calc R U . . .
H30C H 1.252964 0.627318 0.329602 0.102 Uiso 1 1 calc R U . . .
C28 C 0.4047(4) -0.3094(3) 0.0531(3) 0.0678(10) Uani 1 1 d . . . . .
H28A H 0.405502 -0.294891 -0.014521 0.102 Uiso 1 1 calc R U . . .
H28B H 0.314387 -0.335166 0.048531 0.102 Uiso 1 1 calc R U . . .
H28C H 0.442929 -0.367571 0.070004 0.102 Uiso 1 1 calc R U . . .
C6 C 0.6029(4) 0.5381(3) 0.3901(3) 0.0748(11) Uani 1 1 d . . . . .
H6 H 0.584772 0.601063 0.416128 0.090 Uiso 1 1 calc R U . . .
C13 C 1.0620(3) 0.3514(3) 0.6468(2) 0.0490(8) Uani 1 1 d . . . . .
H13 H 1.039427 0.411397 0.673039 0.059 Uiso 1 1 calc R U . . .
C23 C 0.6392(3) 0.0009(2) 0.3063(2) 0.0404(6) Uani 1 1 d . . . . .
C27 C 0.5733(3) -0.1074(2) 0.1237(3) 0.0441(7) Uani 1 1 d . . . . .
H27 H 0.580964 -0.111704 0.057479 0.053 Uiso 1 1 calc R U . . .
C9 C 1.0256(3) 0.2011(3) 0.4972(2) 0.0419(7) Uani 1 1 d . . . . .
C8 C 0.9936(3) 0.2915(2) 0.5397(2) 0.0396(6) Uani 1 1 d . . . . .
C18 C 1.0263(3) 0.3960(2) 0.1769(2) 0.0419(7) Uani 1 1 d . . . . .
C5 C 0.5221(4) 0.4689(3) 0.2884(3) 0.0658(10) Uani 1 1 d . . . . .
H5 H 0.449819 0.486123 0.245707 0.079 Uiso 1 1 calc R U . . .
C25 C 0.4779(3) -0.1893(3) 0.2404(3) 0.0581(9) Uani 1 1 d . . . . .
H25 H 0.420120 -0.250834 0.252731 0.070 Uiso 1 1 calc R U . . .
O8 O 0.5692(4) 0.1932(4) 0.4803(3) 0.1104(11) Uani 1 1 d G . . . .
H8A H 0.491301 0.191931 0.443919 0.166 Uiso 1 1 d G U . . .
H8B H 0.566290 0.125839 0.486441 0.166 Uiso 1 1 d G U . . .
O7 O 0.3743(3) 0.0639(2) 0.1465(3) 0.0823(8) Uani 1 1 d G . . . .
H7A H 0.425077 0.130239 0.150113 0.123 Uiso 1 1 d G U . . .
H7B H 0.425993 0.034984 0.186597 0.123 Uiso 1 1 d G U . . .
N3 N 1.1216(3) 0.0595(2) 0.3118(2) 0.0549(7) Uani 1 1 d . . . . .
H3 H 1.060057 0.083662 0.337201 0.066 Uiso 1 1 calc R U . . .
C31 C 1.0620(4) 0.0319(3) 0.1927(3) 0.0666(10) Uani 1 1 d . . . . .
H31A H 1.126940 0.018582 0.165960 0.080 Uiso 1 1 calc R U . . .
H31B H 1.043185 0.097945 0.169580 0.080 Uiso 1 1 calc R U . . .
C33 C 1.1407(4) -0.0426(3) 0.3577(3) 0.0684(10) Uani 1 1 d . . . . .
H33A H 1.179245 -0.017772 0.435530 0.082 Uiso 1 1 calc R U . . .
H33B H 1.053515 -0.100902 0.337077 0.082 Uiso 1 1 calc R U . . .
C36 C 1.2378(5) 0.2626(3) 0.3268(4) 0.0862(13) Uani 1 1 d . . . . .
H36A H 1.212752 0.253481 0.250596 0.129 Uiso 1 1 calc R U . . .
H36B H 1.321338 0.324800 0.363967 0.129 Uiso 1 1 calc R U . . .
H36C H 1.170255 0.279171 0.346635 0.129 Uiso 1 1 calc R U . . .
C35 C 1.2515(4) 0.1573(3) 0.3558(3) 0.0714(11) Uani 1 1 d . . . . .
H35A H 1.289196 0.170620 0.433543 0.086 Uiso 1 1 calc R U . . .
H35B H 1.313122 0.136900 0.329032 0.086 Uiso 1 1 calc R U . . .
C34 C 1.2265(5) -0.0964(4) 0.3237(4) 0.0903(14) Uani 1 1 d . . . . .
H34A H 1.179544 -0.137781 0.249738 0.135 Uiso 1 1 calc R U . . .
H34B H 1.247716 -0.148467 0.367700 0.135 Uiso 1 1 calc R U . . .
H34C H 1.307373 -0.037635 0.331733 0.135 Uiso 1 1 calc R U . . .
C32 C 0.9365(4) -0.0706(3) 0.1433(4) 0.0868(13) Uani 1 1 d . . . . .
H32A H 0.896479 -0.076359 0.067502 0.130 Uiso 1 1 calc R U . . .
H32B H 0.875468 -0.062580 0.175849 0.130 Uiso 1 1 calc R U . . .
H32C H 0.956825 -0.138679 0.154935 0.130 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O2 1.9271(19) . ?
Co1 O3 1.8781(18) . ?
Co1 O1 1.890(2) . ?
Co1 O4 1.8885(19) . ?
Co1 N2 1.896(2) . ?
Co1 N1 1.889(2) . ?
O2 C9 1.335(3) . ?
O5 C4 1.367(4) . ?
O5 C29 1.411(4) . ?
O3 C17 1.295(3) . ?
O1 C3 1.303(3) . ?
O4 C23 1.320(3) . ?
O6 C30 1.404(4) . ?
O6 C18 1.363(3) . ?
N2 C22 1.417(3) . ?
N2 C15 1.287(3) . ?
N1 C1 1.287(4) . ?
N1 C8 1.400(4) . ?
C3 C4 1.413(4) . ?
C3 C2 1.408(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.400(5) . ?
C19 C18 1.365(4) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C12 1.508(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.425(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.381(5) . ?
C11 C12 1.380(5) . ?
C4 C5 1.367(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.357(4) . ?
C26 C28 1.517(4) . ?
C26 C27 1.389(4) . ?
C26 C25 1.382(5) . ?
C21 H21 0.9300 . ?
C21 C16 1.415(4) . ?
C22 C23 1.409(4) . ?
C22 C27 1.385(4) . ?
C7 H7 0.9300 . ?
C7 C2 1.412(4) . ?
C7 C6 1.358(5) . ?
C24 H24 0.9300 . ?
C24 C23 1.388(4) . ?
C24 C25 1.372(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.429(4) . ?
C16 C17 1.410(4) . ?
C10 H10 0.9300 . ?
C10 C9 1.386(4) . ?
C17 C18 1.423(4) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C12 C13 1.388(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C5 1.383(5) . ?
C13 H13 0.9300 . ?
C13 C8 1.390(4) . ?
C27 H27 0.9300 . ?
C9 C8 1.403(4) . ?
C5 H5 0.9300 . ?
C25 H25 0.9300 . ?
O8 H8A 0.8492 . ?
O8 H8B 0.8481 . ?
O7 H7A 0.8484 . ?
O7 H7B 0.8495 . ?
N3 H3 0.9800 . ?
N3 C31 1.481(4) . ?
N3 C33 1.521(4) . ?
N3 C35 1.492(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.493(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.491(6) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C36 C35 1.451(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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 Co1 O2 90.44(9) . . ?
O3 Co1 O1 90.84(9) . . ?
O3 Co1 O4 177.37(8) . . ?
O3 Co1 N2 95.73(8) . . ?
O3 Co1 N1 86.77(9) . . ?
O1 Co1 O2 177.96(8) . . ?
O1 Co1 N2 85.36(9) . . ?
O4 Co1 O2 88.30(8) . . ?
O4 Co1 O1 90.48(9) . . ?
O4 Co1 N2 86.64(9) . . ?
O4 Co1 N1 90.84(9) . . ?
N2 Co1 O2 92.94(9) . . ?
N1 Co1 O2 86.19(9) . . ?
N1 Co1 O1 95.47(9) . . ?
N1 Co1 N2 177.36(9) . . ?
C9 O2 Co1 109.61(17) . . ?
C4 O5 C29 117.6(3) . . ?
C17 O3 Co1 125.34(17) . . ?
C3 O1 Co1 124.74(18) . . ?
C23 O4 Co1 110.77(17) . . ?
C18 O6 C30 118.1(2) . . ?
C22 N2 Co1 111.02(17) . . ?
C15 N2 Co1 125.04(19) . . ?
C15 N2 C22 123.6(2) . . ?
C1 N1 Co1 125.4(2) . . ?
C1 N1 C8 123.3(2) . . ?
C8 N1 Co1 111.35(18) . . ?
O1 C3 C4 117.7(3) . . ?
O1 C3 C2 125.7(3) . . ?
C2 C3 C4 116.6(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.4(3) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
N1 C1 H1 117.4 . . ?
N1 C1 C2 125.3(3) . . ?
C2 C1 H1 117.4 . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C12 C11 C10 122.0(3) . . ?
O5 C4 C3 113.9(3) . . ?
C5 C4 O5 124.2(3) . . ?
C5 C4 C3 121.9(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 C19 119.5(3) . . ?
C21 C20 H20 120.2 . . ?
C27 C26 C28 120.8(3) . . ?
C25 C26 C28 121.4(3) . . ?
C25 C26 C27 117.8(3) . . ?
C20 C21 H21 119.2 . . ?
C20 C21 C16 121.6(3) . . ?
C16 C21 H21 119.2 . . ?
C23 C22 N2 111.8(2) . . ?
C27 C22 N2 126.7(3) . . ?
C27 C22 C23 121.5(2) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C6 C7 C2 121.4(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
N2 C15 H15 117.5 . . ?
N2 C15 C16 125.0(3) . . ?
C16 C15 H15 117.5 . . ?
C21 C16 C15 117.6(3) . . ?
C17 C16 C21 119.5(2) . . ?
C17 C16 C15 123.0(2) . . ?
C11 C10 H10 119.7 . . ?
C11 C10 C9 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
O3 C17 C16 125.5(2) . . ?
O3 C17 C18 117.1(2) . . ?
C16 C17 C18 117.3(2) . . ?
O5 C29 H29A 109.5 . . ?
O5 C29 H29B 109.5 . . ?
O5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C11 C12 C14 122.6(3) . . ?
C11 C12 C13 118.2(3) . . ?
C13 C12 C14 119.2(4) . . ?
C3 C2 C1 122.7(3) . . ?
C3 C2 C7 120.0(3) . . ?
C7 C2 C1 117.2(3) . . ?
O6 C30 H30A 109.5 . . ?
O6 C30 H30B 109.5 . . ?
O6 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C6 H6 120.4 . . ?
C7 C6 C5 119.2(3) . . ?
C5 C6 H6 120.4 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C8 120.1(3) . . ?
C8 C13 H13 119.9 . . ?
O4 C23 C22 119.7(2) . . ?
O4 C23 C24 122.5(3) . . ?
C24 C23 C22 117.7(3) . . ?
C26 C27 H27 120.0 . . ?
C22 C27 C26 120.1(3) . . ?
C22 C27 H27 120.0 . . ?
O2 C9 C10 123.6(3) . . ?
O2 C9 C8 118.9(3) . . ?
C10 C9 C8 117.5(3) . . ?
N1 C8 C9 113.4(2) . . ?
C13 C8 N1 125.1(3) . . ?
C13 C8 C9 121.5(3) . . ?
O6 C18 C19 124.6(3) . . ?
O6 C18 C17 113.8(2) . . ?
C19 C18 C17 121.6(3) . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C26 C25 H25 118.5 . . ?
C24 C25 C26 122.9(3) . . ?
C24 C25 H25 118.5 . . ?
H8A O8 H8B 109.5 . . ?
H7A O7 H7B 104.5 . . ?
C31 N3 H3 107.4 . . ?
C31 N3 C33 113.4(3) . . ?
C31 N3 C35 111.5(3) . . ?
C33 N3 H3 107.4 . . ?
C35 N3 H3 107.4 . . ?
C35 N3 C33 109.5(3) . . ?
N3 C31 H31A 108.7 . . ?
N3 C31 H31B 108.7 . . ?
N3 C31 C32 114.1(3) . . ?
H31A C31 H31B 107.6 . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
N3 C33 H33A 108.3 . . ?
N3 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 N3 115.8(3) . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
N3 C35 H35A 109.1 . . ?
N3 C35 H35B 109.1 . . ?
C36 C35 N3 112.7(3) . . ?
C36 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
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 . . ?
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 . . ?

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 O2 C9 C10 172.9(2) . . . . ?
Co1 O2 C9 C8 -6.4(3) . . . . ?
Co1 O3 C17 C16 -0.5(4) . . . . ?
Co1 O3 C17 C18 -177.86(19) . . . . ?
Co1 O1 C3 C4 176.90(19) . . . . ?
Co1 O1 C3 C2 -4.5(4) . . . . ?
Co1 O4 C23 C22 -1.1(3) . . . . ?
Co1 O4 C23 C24 -179.4(2) . . . . ?
Co1 N2 C22 C23 -0.8(3) . . . . ?
Co1 N2 C22 C27 178.1(2) . . . . ?
Co1 N2 C15 C16 8.1(4) . . . . ?
Co1 N1 C1 C2 7.0(4) . . . . ?
Co1 N1 C8 C13 -176.1(2) . . . . ?
Co1 N1 C8 C9 3.5(3) . . . . ?
O2 Co1 O3 C17 96.5(2) . . . . ?
O2 Co1 O4 C23 -92.59(18) . . . . ?
O2 Co1 N2 C22 88.33(19) . . . . ?
O2 Co1 N2 C15 -98.0(2) . . . . ?
O2 Co1 N1 C1 172.2(2) . . . . ?
O2 Co1 N1 C8 -5.59(17) . . . . ?
O2 C9 C8 N1 2.1(4) . . . . ?
O2 C9 C8 C13 -178.2(3) . . . . ?
O5 C4 C5 C6 178.6(3) . . . . ?
O3 Co1 O1 C3 -79.1(2) . . . . ?
O3 Co1 N2 C22 179.07(18) . . . . ?
O3 Co1 N2 C15 -7.2(3) . . . . ?
O3 Co1 N1 C1 81.6(2) . . . . ?
O3 Co1 N1 C8 -96.25(18) . . . . ?
O3 C17 C18 O6 -0.8(4) . . . . ?
O3 C17 C18 C19 179.9(3) . . . . ?
O1 Co1 O3 C17 -81.9(2) . . . . ?
O1 Co1 O4 C23 85.78(18) . . . . ?
O1 Co1 N2 C22 -90.55(19) . . . . ?
O1 Co1 N2 C15 83.2(2) . . . . ?
O1 Co1 N1 C1 -9.0(2) . . . . ?
O1 Co1 N1 C8 173.21(17) . . . . ?
O1 C3 C4 O5 -0.3(4) . . . . ?
O1 C3 C4 C5 179.6(3) . . . . ?
O1 C3 C2 C1 -0.4(4) . . . . ?
O1 C3 C2 C7 -178.5(3) . . . . ?
O4 Co1 O1 C3 98.6(2) . . . . ?
O4 Co1 N2 C22 0.20(18) . . . . ?
O4 Co1 N2 C15 173.9(3) . . . . ?
O4 Co1 N1 C1 -99.5(2) . . . . ?
O4 Co1 N1 C8 82.65(18) . . . . ?
N2 Co1 O3 C17 3.5(2) . . . . ?
N2 Co1 O1 C3 -174.8(2) . . . . ?
N2 Co1 O4 C23 0.46(18) . . . . ?
N2 C22 C23 O4 1.3(4) . . . . ?
N2 C22 C23 C24 179.6(3) . . . . ?
N2 C22 C27 C26 -179.3(3) . . . . ?
N2 C15 C16 C21 175.1(3) . . . . ?
N2 C15 C16 C17 -3.6(5) . . . . ?
N1 Co1 O3 C17 -177.3(2) . . . . ?
N1 Co1 O1 C3 7.7(2) . . . . ?
N1 Co1 O4 C23 -178.75(19) . . . . ?
N1 C1 C2 C3 -0.9(5) . . . . ?
N1 C1 C2 C7 177.2(3) . . . . ?
C3 C4 C5 C6 -1.2(6) . . . . ?
C19 C20 C21 C16 -1.1(5) . . . . ?
C14 C12 C13 C8 178.3(3) . . . . ?
C1 N1 C8 C13 6.0(4) . . . . ?
C1 N1 C8 C9 -174.3(3) . . . . ?
C11 C10 C9 O2 177.9(3) . . . . ?
C11 C10 C9 C8 -2.8(5) . . . . ?
C11 C12 C13 C8 -1.2(5) . . . . ?
C4 C3 C2 C1 178.2(3) . . . . ?
C4 C3 C2 C7 0.1(4) . . . . ?
C20 C19 C18 O6 178.6(3) . . . . ?
C20 C19 C18 C17 -2.2(5) . . . . ?
C20 C21 C16 C15 -177.4(3) . . . . ?
C20 C21 C16 C17 1.3(5) . . . . ?
C21 C16 C17 O3 -179.2(3) . . . . ?
C21 C16 C17 C18 -1.9(4) . . . . ?
C22 N2 C15 C16 -178.9(3) . . . . ?
C7 C6 C5 C4 0.6(6) . . . . ?
C15 N2 C22 C23 -174.6(3) . . . . ?
C15 N2 C22 C27 4.3(5) . . . . ?
C15 C16 C17 O3 -0.6(5) . . . . ?
C15 C16 C17 C18 176.7(3) . . . . ?
C16 C17 C18 O6 -178.3(2) . . . . ?
C16 C17 C18 C19 2.4(4) . . . . ?
C10 C11 C12 C14 -178.7(3) . . . . ?
C10 C11 C12 C13 0.8(5) . . . . ?
C10 C9 C8 N1 -177.3(2) . . . . ?
C10 C9 C8 C13 2.4(4) . . . . ?
C29 O5 C4 C3 -178.4(3) . . . . ?
C29 O5 C4 C5 1.8(5) . . . . ?
C12 C11 C10 C9 1.2(5) . . . . ?
C12 C13 C8 N1 179.2(3) . . . . ?
C12 C13 C8 C9 -0.4(4) . . . . ?
C2 C3 C4 O5 -179.1(3) . . . . ?
C2 C3 C4 C5 0.8(4) . . . . ?
C2 C7 C6 C5 0.3(6) . . . . ?
C30 O6 C18 C19 -5.5(5) . . . . ?
C30 O6 C18 C17 175.2(3) . . . . ?
C28 C26 C27 C22 -178.3(3) . . . . ?
C28 C26 C25 C24 178.8(3) . . . . ?
C6 C7 C2 C3 -0.7(5) . . . . ?
C6 C7 C2 C1 -178.8(3) . . . . ?
C23 C22 C27 C26 -0.5(5) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C27 C26 C25 C24 0.5(5) . . . . ?
C27 C22 C23 O4 -177.7(3) . . . . ?
C27 C22 C23 C24 0.7(4) . . . . ?
C8 N1 C1 C2 -175.4(3) . . . . ?
C18 C19 C20 C21 1.5(5) . . . . ?
C25 C26 C27 C22 0.0(5) . . . . ?
C25 C24 C23 O4 178.1(3) . . . . ?
C25 C24 C23 C22 -0.2(5) . . . . ?
C31 N3 C33 C34 58.6(5) . . . . ?
C31 N3 C35 C36 61.2(4) . . . . ?
C33 N3 C31 C32 51.8(4) . . . . ?
C33 N3 C35 C36 -172.4(4) . . . . ?
C35 N3 C31 C32 176.0(3) . . . . ?
C35 N3 C33 C34 -66.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.474
_oxdiff_exptl_absorpt_empirical_full_min 0.406
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ajpoetco
_database_code_depnum_ccdc_archive 'CCDC 2450220'
loop_
_audit_author_name
_audit_author_address
'Jan Grzegorz Malecki'
;University of Silesia, Katowice
Poland
;
_audit_update_record             
;
2025-05-12 deposited with the CCDC.	2025-09-01 downloaded from the CCDC.
;
_audit_creation_date             2025-03-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H30 Co N2 O6, C6 H16 N, 2(H2 O)'
_chemical_formula_sum            'C38 H50 Co N3 O8'
_chemical_formula_weight         735.74
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H30 N2 O6 Co1'
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   15.2585(8)
_cell_length_b                   20.1967(12)
_cell_length_c                   11.8280(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3645.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5480
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.8060
_cell_measurement_theta_min      3.7310
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74643
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15184
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.779
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.500
_diffrn_reflns_theta_min         3.445
_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 0.996
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -73.00  38.00   1.00   32.47    --  -10.76   0.00  60.00  111
  2  ω    -82.00 -56.00   1.00   32.47    --  -10.76 -38.00   0.00   26
  3  ω      6.00  39.00   1.00   32.47    --   10.92  77.00-150.00   33
  4  ω     21.00  47.00   1.00   32.47    --   10.92 -99.00 -90.00   26
;
_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      -0.0440465000
_diffrn_orient_matrix_UB_12      -0.0101021000
_diffrn_orient_matrix_UB_13      -0.0084596000
_diffrn_orient_matrix_UB_21      -0.0143165000
_diffrn_orient_matrix_UB_22      0.0247887000
_diffrn_orient_matrix_UB_23      0.0382427000
_diffrn_orient_matrix_UB_31      -0.0038921000
_diffrn_orient_matrix_UB_32      0.0227272000
_diffrn_orient_matrix_UB_33      -0.0454327000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.692
_reflns_Friedel_fraction_full    0.880
_reflns_Friedel_fraction_max     0.668
_reflns_number_gt                5640
_reflns_number_total             7909
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 'Flack (1983), 5640 Friedel pairs'
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         7909
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0538
_refine_ls_restrained_S_all      1.028
_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)+(0.0652P)²+0.9691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1474
_refine_special_details          ?
_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.a Free rotating group:
 O7(H7A,H7B), O8(H8A,H8B)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C31(H31A,H31B), C33(H33A,H33B), C35(H35A,H35B), C37(H37A,H37B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C13(H13), C19(H19),
 C20(H20), C22(H22), C23(H23), C27(H27), C28(H28), C29(H29)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C30(H30A,H30B,H30C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.51660(4) 0.29306(3) 0.52624(8) 0.03881(18) Uani 1 1 d . . . . .
O1 O 0.4868(3) 0.3626(2) 0.6278(3) 0.0471(9) Uani 1 1 d . . . . .
O2 O 0.5503(3) 0.22580(19) 0.4240(3) 0.0508(9) Uani 1 1 d . . . . .
O3 O 0.6219(4) 0.1417(3) 0.2845(4) 0.0835(16) Uani 1 1 d . . . . .
O4 O 0.5487(3) 0.35849(18) 0.4176(3) 0.0437(8) Uani 1 1 d . . . . .
O5 O 0.4810(3) 0.2296(2) 0.6348(3) 0.0524(10) Uani 1 1 d . . . . .
O6 O 0.4071(4) 0.1484(3) 0.7779(4) 0.0891(18) Uani 1 1 d . . . . .
N1 N 0.3980(3) 0.2970(2) 0.4771(4) 0.0413(10) Uani 1 1 d . . . . .
N2 N 0.6345(3) 0.2959(2) 0.5748(3) 0.0396(10) Uani 1 1 d . . . . .
C1 C 0.3522(3) 0.3480(2) 0.5337(5) 0.0437(11) Uani 1 1 d . . . . .
C2 C 0.4049(4) 0.3823(3) 0.6107(4) 0.0447(12) Uani 1 1 d . . . . .
C3 C 0.3697(4) 0.4377(3) 0.6638(6) 0.0612(16) Uani 1 1 d . . . . .
H3 H 0.403614 0.462481 0.713527 0.073 Uiso 1 1 calc R U . . .
C4 C 0.2837(4) 0.4557(3) 0.6421(5) 0.0635(17) Uani 1 1 d . . . . .
H4 H 0.261219 0.493116 0.677614 0.076 Uiso 1 1 calc R U . . .
C5 C 0.2302(4) 0.4207(3) 0.5705(5) 0.0552(15) Uani 1 1 d . . . . .
C6 C 0.2649(3) 0.3664(3) 0.5159(6) 0.0490(13) Uani 1 1 d . . . . .
H6 H 0.230063 0.341907 0.466898 0.059 Uiso 1 1 calc R U . . .
C7 C 0.3631(4) 0.2591(3) 0.4030(5) 0.0498(13) Uani 1 1 d . . . . .
H7 H 0.303220 0.263825 0.390579 0.060 Uiso 1 1 calc R U . . .
C8 C 0.4080(5) 0.2098(3) 0.3371(5) 0.0529(15) Uani 1 1 d . . . . .
C9 C 0.4986(5) 0.1976(3) 0.3498(6) 0.0521(18) Uani 1 1 d . . . . .
C10 C 0.5327(6) 0.1492(4) 0.2738(6) 0.0616(19) Uani 1 1 d . . . . .
C11 C 0.4808(7) 0.1149(4) 0.1995(6) 0.085(3) Uani 1 1 d . . . . .
H11 H 0.505926 0.083092 0.152824 0.102 Uiso 1 1 calc R U . . .
C12 C 0.3921(7) 0.1267(4) 0.1927(6) 0.085(2) Uani 1 1 d . . . . .
H12 H 0.357394 0.102639 0.142774 0.101 Uiso 1 1 calc R U . . .
C13 C 0.3559(5) 0.1742(4) 0.2604(6) 0.0701(19) Uani 1 1 d . . . . .
H13 H 0.296219 0.183004 0.255684 0.084 Uiso 1 1 calc R U . . .
C14 C 0.1343(4) 0.4397(4) 0.5533(6) 0.069(2) Uani 1 1 d . . . . .
H14A H 0.107401 0.409143 0.501652 0.104 Uiso 1 1 calc R U . . .
H14B H 0.130934 0.483682 0.522760 0.104 Uiso 1 1 calc R U . . .
H14C H 0.104173 0.438210 0.624476 0.104 Uiso 1 1 calc R U . . .
C15 C 0.6616(8) 0.0954(5) 0.2073(8) 0.120(4) Uani 1 1 d . . . . .
H15A H 0.636741 0.051748 0.219712 0.144 Uiso 1 1 calc R U . . .
H15B H 0.648299 0.108464 0.130297 0.144 Uiso 1 1 calc R U . . .
C16 C 0.7490(9) 0.0925(7) 0.2209(11) 0.180(6) Uani 1 1 d . . . . .
H16A H 0.775741 0.077532 0.151987 0.270 Uiso 1 1 calc R U . . .
H16B H 0.762872 0.062260 0.280871 0.270 Uiso 1 1 calc R U . . .
H16C H 0.770918 0.135741 0.239445 0.270 Uiso 1 1 calc R U . . .
C17 C 0.6814(3) 0.3466(2) 0.5184(6) 0.0418(11) Uani 1 1 d . . . . .
C18 C 0.6304(4) 0.3788(3) 0.4361(4) 0.0454(12) Uani 1 1 d . . . . .
C19 C 0.6675(4) 0.4325(3) 0.3802(5) 0.0556(15) Uani 1 1 d . . . . .
H19 H 0.635339 0.455356 0.326053 0.067 Uiso 1 1 calc R U . . .
C20 C 0.7523(4) 0.4518(3) 0.4049(5) 0.0627(17) Uani 1 1 d . . . . .
H20 H 0.775859 0.488141 0.367373 0.075 Uiso 1 1 calc R U . . .
C21 C 0.8027(4) 0.4191(3) 0.4831(5) 0.0523(14) Uani 1 1 d . . . . .
C22 C 0.7671(3) 0.3661(3) 0.5390(6) 0.0493(13) Uani 1 1 d . . . . .
H22 H 0.800759 0.343003 0.591385 0.059 Uiso 1 1 calc R U . . .
C23 C 0.6696(4) 0.2585(3) 0.6498(4) 0.0482(13) Uani 1 1 d . . . . .
H23 H 0.729709 0.262463 0.661365 0.058 Uiso 1 1 calc R U . . .
C24 C 0.6236(5) 0.2116(3) 0.7166(5) 0.0546(16) Uani 1 1 d . . . . .
C25 C 0.5333(5) 0.2015(3) 0.7072(6) 0.0520(19) Uani 1 1 d . . . . .
C26 C 0.4946(7) 0.1548(4) 0.7844(6) 0.074(2) Uani 1 1 d . . . . .
C27 C 0.5471(8) 0.1213(4) 0.8611(6) 0.083(2) Uani 1 1 d . . . . .
H27 H 0.521193 0.091547 0.911004 0.100 Uiso 1 1 calc R U . . .
C28 C 0.6370(8) 0.1308(4) 0.8657(7) 0.096(3) Uani 1 1 d . . . . .
H28 H 0.670979 0.107083 0.916948 0.115 Uiso 1 1 calc R U . . .
C29 C 0.6748(6) 0.1751(3) 0.7947(5) 0.073(2) Uani 1 1 d . . . . .
H29 H 0.735109 0.181537 0.797272 0.087 Uiso 1 1 calc R U . . .
C30 C 0.8967(4) 0.4402(4) 0.5070(7) 0.073(2) Uani 1 1 d . . . . .
H30A H 0.903862 0.447823 0.586551 0.109 Uiso 1 1 calc R U . . .
H30B H 0.909444 0.480226 0.466329 0.109 Uiso 1 1 calc R U . . .
H30C H 0.936190 0.405926 0.483066 0.109 Uiso 1 1 calc R U . . .
C31 C 0.3685(9) 0.1014(6) 0.8536(8) 0.135(5) Uani 1 1 d . . . . .
H31A H 0.390914 0.057528 0.836984 0.162 Uiso 1 1 calc R U . . .
H31B H 0.384431 0.112360 0.930697 0.162 Uiso 1 1 calc R U . . .
C32 C 0.2805(8) 0.1013(8) 0.8436(10) 0.167(6) Uani 1 1 d . . . . .
H32A H 0.264489 0.084327 0.770655 0.251 Uiso 1 1 calc R U . . .
H32B H 0.258877 0.145704 0.851466 0.251 Uiso 1 1 calc R U . . .
H32C H 0.255573 0.073866 0.901479 0.251 Uiso 1 1 calc R U . . .
O7 O 0.5953(4) 0.4674(3) 0.6784(5) 0.0876(16) Uani 1 1 d G . . . .
H7A H 0.558998 0.438319 0.655646 0.131 Uiso 1 1 d G U . . .
H7B H 0.629846 0.472890 0.622834 0.131 Uiso 1 1 d G U . . .
O8 O 0.5300(4) 0.5997(3) 0.7203(4) 0.0893(16) Uani 1 1 d G . . . .
H8A H 0.510744 0.615620 0.782056 0.134 Uiso 1 1 d G U . . .
H8B H 0.556593 0.564516 0.739612 0.134 Uiso 1 1 d G U . . .
N3 N 0.4902(5) 0.6585(3) 0.5224(11) 0.0955(19) Uani 1 1 d . . . . .
H3A H 0.499(6) 0.634(5) 0.588(9) 0.11(4) Uiso 1 1 d . . . . .
C33 C 0.4369(9) 0.7179(6) 0.5452(15) 0.162(5) Uani 1 1 d . . . . .
H33A H 0.474743 0.752530 0.574361 0.194 Uiso 1 1 calc R U . . .
H33B H 0.411968 0.733547 0.474686 0.194 Uiso 1 1 calc R U . . .
C34 C 0.3675(8) 0.7066(6) 0.6243(12) 0.147(5) Uani 1 1 d . . . . .
H34A H 0.332458 0.669942 0.599251 0.220 Uiso 1 1 calc R U . . .
H34B H 0.331546 0.745523 0.629407 0.220 Uiso 1 1 calc R U . . .
H34C H 0.391823 0.696801 0.697222 0.220 Uiso 1 1 calc R U . . .
C35 C 0.4423(10) 0.6093(9) 0.4529(13) 0.182(7) Uani 1 1 d . . . . .
H35A H 0.382512 0.607107 0.480655 0.218 Uiso 1 1 calc R U . . .
H35B H 0.439743 0.625935 0.376051 0.218 Uiso 1 1 calc R U . . .
C36 C 0.4763(10) 0.5429(6) 0.4491(11) 0.155(5) Uani 1 1 d . . . . .
H36A H 0.514788 0.538448 0.385321 0.233 Uiso 1 1 calc R U . . .
H36B H 0.428731 0.512122 0.442079 0.233 Uiso 1 1 calc R U . . .
H36C H 0.508217 0.533916 0.517362 0.233 Uiso 1 1 calc R U . . .
C37 C 0.5738(15) 0.6810(13) 0.4425(18) 0.240(11) Uani 1 1 d . . . . .
H37A H 0.604648 0.642763 0.412764 0.288 Uiso 1 1 calc R U . . .
H37B H 0.554937 0.708792 0.380291 0.288 Uiso 1 1 calc R U . . .
C38 C 0.6200(16) 0.7122(11) 0.510(2) 0.239(10) Uani 1 1 d . . . . .
H38A H 0.583955 0.742265 0.552572 0.358 Uiso 1 1 calc R U . . .
H38B H 0.663651 0.736763 0.469456 0.358 Uiso 1 1 calc R U . . .
H38C H 0.648155 0.681867 0.561001 0.358 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.903(4) . ?
Co1 O2 1.890(4) . ?
Co1 O4 1.907(3) . ?
Co1 O5 1.894(4) . ?
Co1 N1 1.903(5) . ?
Co1 N2 1.889(5) . ?
O1 C2 1.326(6) . ?
O2 C9 1.309(9) . ?
O3 C10 1.374(9) . ?
O3 C15 1.442(9) . ?
O4 C18 1.331(6) . ?
O5 C25 1.302(8) . ?
O6 C26 1.343(10) . ?
O6 C31 1.432(10) . ?
N1 C1 1.414(7) . ?
N1 C7 1.280(7) . ?
N2 C17 1.416(6) . ?
N2 C23 1.283(7) . ?
C1 C2 1.399(8) . ?
C1 C6 1.398(7) . ?
C2 C3 1.391(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.386(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(8) . ?
C5 C6 1.379(8) . ?
C5 C14 1.526(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.437(8) . ?
C8 C9 1.412(10) . ?
C8 C13 1.404(8) . ?
C9 C10 1.427(10) . ?
C10 C11 1.372(11) . ?
C11 H11 0.9300 . ?
C11 C12 1.375(12) . ?
C12 H12 0.9300 . ?
C12 C13 1.367(10) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.346(15) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.406(8) . ?
C17 C22 1.388(7) . ?
C18 C19 1.390(7) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(8) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(8) . ?
C21 C22 1.370(8) . ?
C21 C30 1.523(9) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.419(8) . ?
C24 C25 1.397(10) . ?
C24 C29 1.417(9) . ?
C25 C26 1.439(10) . ?
C26 C27 1.387(12) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(12) . ?
C28 H28 0.9300 . ?
C28 C29 1.356(11) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.347(15) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?
O8 H8A 0.8500 . ?
O8 H8B 0.8500 . ?
N3 H3A 0.93(10) . ?
N3 C33 1.474(12) . ?
N3 C35 1.482(15) . ?
N3 C37 1.65(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.431(17) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.439(17) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.24(2) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

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 O4 88.58(16) . . ?
O2 Co1 O1 177.78(19) . . ?
O2 Co1 O4 89.83(17) . . ?
O2 Co1 O5 91.49(16) . . ?
O2 Co1 N1 95.31(19) . . ?
O5 Co1 O1 90.14(18) . . ?
O5 Co1 O4 178.00(19) . . ?
O5 Co1 N1 87.81(18) . . ?
N1 Co1 O1 86.25(17) . . ?
N1 Co1 O4 90.57(18) . . ?
N2 Co1 O1 90.77(17) . . ?
N2 Co1 O2 87.59(18) . . ?
N2 Co1 O4 86.52(17) . . ?
N2 Co1 O5 95.04(18) . . ?
N2 Co1 N1 175.88(16) . . ?
C2 O1 Co1 110.5(3) . . ?
C9 O2 Co1 125.3(5) . . ?
C10 O3 C15 115.4(7) . . ?
C18 O4 Co1 110.1(3) . . ?
C25 O5 Co1 124.4(4) . . ?
C26 O6 C31 116.0(8) . . ?
C1 N1 Co1 110.8(3) . . ?
C7 N1 Co1 125.5(4) . . ?
C7 N1 C1 123.7(5) . . ?
C17 N2 Co1 111.1(3) . . ?
C23 N2 Co1 126.2(4) . . ?
C23 N2 C17 122.7(5) . . ?
C2 C1 N1 112.6(4) . . ?
C6 C1 N1 126.4(5) . . ?
C6 C1 C2 120.9(5) . . ?
O1 C2 C1 119.5(5) . . ?
O1 C2 C3 122.4(5) . . ?
C3 C2 C1 118.0(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(6) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 118.6 . . ?
C5 C4 C3 122.9(6) . . ?
C5 C4 H4 118.6 . . ?
C4 C5 C6 118.0(5) . . ?
C4 C5 C14 121.6(6) . . ?
C6 C5 C14 120.4(6) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.5(6) . . ?
C5 C6 H6 119.7 . . ?
N1 C7 H7 117.0 . . ?
N1 C7 C8 125.9(6) . . ?
C8 C7 H7 117.0 . . ?
C9 C8 C7 122.0(6) . . ?
C13 C8 C7 115.8(6) . . ?
C13 C8 C9 122.2(6) . . ?
O2 C9 C8 125.8(6) . . ?
O2 C9 C10 120.0(7) . . ?
C8 C9 C10 114.2(7) . . ?
O3 C10 C9 112.2(7) . . ?
C11 C10 O3 125.2(7) . . ?
C11 C10 C9 122.6(8) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(7) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(7) . . ?
C13 C12 H12 120.5 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.7(8) . . ?
C12 C13 H13 119.7 . . ?
C5 C14 H14A 109.5 . . ?
C5 C14 H14B 109.5 . . ?
C5 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C15 H15A 109.3 . . ?
O3 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C16 C15 O3 111.7(9) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 N2 112.4(4) . . ?
C22 C17 N2 126.8(5) . . ?
C22 C17 C18 120.8(5) . . ?
O4 C18 C17 119.3(5) . . ?
O4 C18 C19 123.0(5) . . ?
C19 C18 C17 117.7(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(5) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 122.1(5) . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C30 121.2(6) . . ?
C22 C21 C20 118.6(5) . . ?
C22 C21 C30 120.2(6) . . ?
C17 C22 H22 119.6 . . ?
C21 C22 C17 120.7(6) . . ?
C21 C22 H22 119.6 . . ?
N2 C23 H23 117.6 . . ?
N2 C23 C24 124.8(6) . . ?
C24 C23 H23 117.6 . . ?
C25 C24 C23 122.8(6) . . ?
C25 C24 C29 121.3(6) . . ?
C29 C24 C23 116.0(6) . . ?
O5 C25 C24 126.4(6) . . ?
O5 C25 C26 116.8(7) . . ?
C24 C25 C26 116.8(7) . . ?
O6 C26 C25 115.8(7) . . ?
O6 C26 C27 124.4(7) . . ?
C27 C26 C25 119.8(9) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 C26 122.0(7) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.2(8) . . ?
C29 C28 H28 120.4 . . ?
C24 C29 H29 119.6 . . ?
C28 C29 C24 120.9(8) . . ?
C28 C29 H29 119.6 . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 O6 110.9(10) . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
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 . . ?
H7A O7 H7B 104.5 . . ?
H8A O8 H8B 104.5 . . ?
C33 N3 H3A 111(6) . . ?
C33 N3 C35 112.0(10) . . ?
C33 N3 C37 107.9(12) . . ?
C35 N3 H3A 101(6) . . ?
C35 N3 C37 104.4(12) . . ?
C37 N3 H3A 120(6) . . ?
N3 C33 H33A 108.9 . . ?
N3 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 N3 113.5(13) . . ?
C34 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
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 . . ?
N3 C35 H35A 107.9 . . ?
N3 C35 H35B 107.9 . . ?
H35A C35 H35B 107.2 . . ?
C36 C35 N3 117.6(11) . . ?
C36 C35 H35A 107.9 . . ?
C36 C35 H35B 107.9 . . ?
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 . . ?
N3 C37 H37A 111.3 . . ?
N3 C37 H37B 111.3 . . ?
H37A C37 H37B 109.2 . . ?
C38 C37 N3 102.1(17) . . ?
C38 C37 H37A 111.3 . . ?
C38 C37 H37B 111.3 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

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 C2 C1 5.6(6) . . . . ?
Co1 O1 C2 C3 -172.1(5) . . . . ?
Co1 O2 C9 C8 -3.7(9) . . . . ?
Co1 O2 C9 C10 177.4(5) . . . . ?
Co1 O4 C18 C17 6.7(6) . . . . ?
Co1 O4 C18 C19 -171.1(5) . . . . ?
Co1 O5 C25 C24 -1.3(9) . . . . ?
Co1 O5 C25 C26 179.4(5) . . . . ?
Co1 N1 C1 C2 0.0(6) . . . . ?
Co1 N1 C1 C6 177.6(5) . . . . ?
Co1 N1 C7 C8 -4.8(8) . . . . ?
Co1 N2 C17 C18 -3.8(6) . . . . ?
Co1 N2 C17 C22 174.7(5) . . . . ?
Co1 N2 C23 C24 -5.4(8) . . . . ?
O1 Co1 O5 C25 -93.7(5) . . . . ?
O1 Co1 N2 C17 -82.6(4) . . . . ?
O1 Co1 N2 C23 96.4(4) . . . . ?
O1 C2 C3 C4 179.9(6) . . . . ?
O2 Co1 O5 C25 84.8(5) . . . . ?
O2 Co1 N2 C17 95.9(4) . . . . ?
O2 Co1 N2 C23 -85.1(4) . . . . ?
O2 C9 C10 O3 -4.5(9) . . . . ?
O2 C9 C10 C11 175.6(7) . . . . ?
O3 C10 C11 C12 -178.5(8) . . . . ?
O4 Co1 O2 C9 -90.4(5) . . . . ?
O4 Co1 N2 C17 5.9(4) . . . . ?
O4 Co1 N2 C23 -175.1(4) . . . . ?
O4 C18 C19 C20 178.8(6) . . . . ?
O5 Co1 O2 C9 88.1(5) . . . . ?
O5 Co1 N2 C17 -172.8(3) . . . . ?
O5 Co1 N2 C23 6.2(5) . . . . ?
O5 C25 C26 O6 -4.0(10) . . . . ?
O5 C25 C26 C27 177.8(7) . . . . ?
O6 C26 C27 C28 -178.6(8) . . . . ?
N1 Co1 O2 C9 0.2(5) . . . . ?
N1 Co1 O5 C25 -179.9(5) . . . . ?
N1 C1 C2 O1 -3.8(7) . . . . ?
N1 C1 C2 C3 174.0(5) . . . . ?
N1 C1 C6 C5 -174.7(5) . . . . ?
N1 C7 C8 C9 0.8(9) . . . . ?
N1 C7 C8 C13 -179.8(5) . . . . ?
N2 Co1 O2 C9 -176.9(5) . . . . ?
N2 Co1 O5 C25 -2.9(5) . . . . ?
N2 C17 C18 O4 -2.0(7) . . . . ?
N2 C17 C18 C19 175.9(5) . . . . ?
N2 C17 C22 C21 -175.6(5) . . . . ?
N2 C23 C24 C25 -0.3(9) . . . . ?
N2 C23 C24 C29 179.9(5) . . . . ?
C1 N1 C7 C8 175.1(5) . . . . ?
C1 C2 C3 C4 2.1(9) . . . . ?
C2 C1 C6 C5 2.8(9) . . . . ?
C2 C3 C4 C5 0.7(10) . . . . ?
C3 C4 C5 C6 -1.8(10) . . . . ?
C3 C4 C5 C14 176.7(6) . . . . ?
C4 C5 C6 C1 0.1(9) . . . . ?
C6 C1 C2 O1 178.4(5) . . . . ?
C6 C1 C2 C3 -3.8(8) . . . . ?
C7 N1 C1 C2 -180.0(5) . . . . ?
C7 N1 C1 C6 -2.3(9) . . . . ?
C7 C8 C9 O2 3.8(10) . . . . ?
C7 C8 C9 C10 -177.3(6) . . . . ?
C7 C8 C13 C12 179.3(6) . . . . ?
C8 C9 C10 O3 176.4(6) . . . . ?
C8 C9 C10 C11 -3.5(10) . . . . ?
C9 C8 C13 C12 -1.4(10) . . . . ?
C9 C10 C11 C12 1.4(13) . . . . ?
C10 O3 C15 C16 178.0(10) . . . . ?
C10 C11 C12 C13 1.0(13) . . . . ?
C11 C12 C13 C8 -1.0(12) . . . . ?
C13 C8 C9 O2 -175.5(6) . . . . ?
C13 C8 C9 C10 3.4(9) . . . . ?
C14 C5 C6 C1 -178.4(6) . . . . ?
C15 O3 C10 C9 -177.7(7) . . . . ?
C15 O3 C10 C11 2.2(11) . . . . ?
C17 N2 C23 C24 173.5(5) . . . . ?
C17 C18 C19 C20 1.0(9) . . . . ?
C18 C17 C22 C21 2.8(9) . . . . ?
C18 C19 C20 C21 0.8(10) . . . . ?
C19 C20 C21 C22 -0.8(10) . . . . ?
C19 C20 C21 C30 178.5(6) . . . . ?
C20 C21 C22 C17 -1.0(9) . . . . ?
C22 C17 C18 O4 179.4(5) . . . . ?
C22 C17 C18 C19 -2.8(8) . . . . ?
C23 N2 C17 C18 177.1(5) . . . . ?
C23 N2 C17 C22 -4.3(8) . . . . ?
C23 C24 C25 O5 3.9(10) . . . . ?
C23 C24 C25 C26 -176.8(6) . . . . ?
C23 C24 C29 C28 177.4(6) . . . . ?
C24 C25 C26 O6 176.7(6) . . . . ?
C24 C25 C26 C27 -1.5(10) . . . . ?
C25 C24 C29 C28 -2.4(10) . . . . ?
C25 C26 C27 C28 -0.6(12) . . . . ?
C26 O6 C31 C32 177.1(11) . . . . ?
C26 C27 C28 C29 1.3(13) . . . . ?
C27 C28 C29 C24 0.2(12) . . . . ?
C29 C24 C25 O5 -176.3(6) . . . . ?
C29 C24 C25 C26 3.0(9) . . . . ?
C30 C21 C22 C17 179.7(6) . . . . ?
C31 O6 C26 C25 179.3(7) . . . . ?
C31 O6 C26 C27 -2.6(12) . . . . ?
C33 N3 C35 C36 -164.0(16) . . . . ?
C33 N3 C37 C38 72(2) . . . . ?
C35 N3 C33 C34 72.2(18) . . . . ?
C35 N3 C37 C38 -168(2) . . . . ?
C37 N3 C33 C34 -173.4(13) . . . . ?
C37 N3 C35 C36 79.5(18) . . . . ?

_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 1.400
_oxdiff_exptl_absorpt_empirical_full_min 0.780
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_anpovco
_database_code_depnum_ccdc_archive 'CCDC 2450221'
loop_
_audit_author_name
_audit_author_address
'Jan Grzegorz Malecki'
;University of Silesia, Katowice
Poland
;
_audit_update_record             
;
2025-05-12 deposited with the CCDC.	2025-09-01 downloaded from the CCDC.
;
_audit_creation_date             2025-03-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H21 N4 O10 Co1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   12.9680(6)
_cell_length_b                   18.6450(9)
_cell_length_c                   13.7485(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.828(5)
_cell_angle_gamma                90
_cell_volume                     3307.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6041
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.3640
_cell_measurement_theta_min      4.0010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4998
_reflns_number_total             7900
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0704
_refine_ls_restrained_S_all      1.028
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_anpoetco
_database_code_depnum_ccdc_archive 'CCDC 2450222'
loop_
_audit_author_name
_audit_author_address
'Jan Grzegorz Malecki'
;University of Silesia, Katowice
Poland
;
_audit_update_record             
;
2025-05-12 deposited with the CCDC.	2025-09-01 downloaded from the CCDC.
;
_audit_creation_date             2025-03-05
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7181)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H24 Co N4 O10, C6 H16 N'
_chemical_formula_sum            'C36 H40 Co N5 O10'
_chemical_formula_weight         761.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H24 N4 O10 Co1'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   14.6378(5)
_cell_length_b                   10.3453(4)
_cell_length_c                   23.3047(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.916(4)
_cell_angle_gamma                90
_cell_volume                     3516.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8069
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.6980
_cell_measurement_theta_min      4.0370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6247
_reflns_number_total             8397
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      1.025
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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
