# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_coclx2-128
_database_code_depnum_ccdc_archive 'CCDC 1904242'
loop_
_audit_author_name
_audit_author_address
'Marcos Flores-Alamo'
;Facultad de Quimica Universidad Nacional Autonoma de Mexico
Mexico
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2020-02-20 downloaded from the CCDC.
;

_audit_creation_date             2019-03-19T11:14:53-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C29 H24 Co N3 O4'
_chemical_formula_moiety         'C27 H18 Co N3 O3, C2 H6 O'
_chemical_formula_weight         537.44

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_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                   11.1941(6)
_cell_length_b                   12.9126(7)
_cell_length_c                   16.5167(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.965(5)
_cell_angle_gamma                90
_cell_volume                     2381.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3486
_cell_measurement_theta_min      3.3628
_cell_measurement_theta_max      29.4614

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1112
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-10 -14 1 0.067
10 14 -1 0.067
0 0 23 0.2496
0 0 -23 0.2496
-12 12 -1 0.0403
12 -12 1 0.0403


#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_T_max  0.942
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.941

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4685
_diffrn_orient_matrix_ub_11      0.057039
_diffrn_orient_matrix_ub_12      -0.0240419
_diffrn_orient_matrix_ub_13      0.0012662
_diffrn_orient_matrix_ub_21      0.0278374
_diffrn_orient_matrix_ub_22      0.0486391
_diffrn_orient_matrix_ub_23      0.0080108
_diffrn_orient_matrix_ub_31      -0.0025993
_diffrn_orient_matrix_ub_32      -0.0085294
_diffrn_orient_matrix_ub_33      0.042274
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_number            13622
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.363
_diffrn_reflns_theta_max         29.461
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.851
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.851
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.851
_reflns_Friedel_coverage         0
_reflns_number_total             5633
_reflns_number_gt                3964
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
        (compiled Aug  2 2013,16:46:58)
;
_computing_structure_solution    
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. A71, 3--8.
;
_computing_structure_refinement  
;
      'SHELXS-2014 (Sheldrick, 2015)'
      Sheldrick, G. M. (2015). Acta Cryst. C71, 3--8.
;
_computing_molecular_graphics    
;
          'Ortep-3 for Windows (Farrugia, 1997)'
      L. J. Farrugia, J. Appl. Crystallogr., 1997, 30, 565.
;
_computing_publication_material  
;	
        'WinGX publication routines (Farrugia, 1999)'				 
	L. J. Farrugia, J. Appl. Crystallogr., 1999, 32, 837-838.
;



#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0439P)²+2.6982P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5633
_refine_ls_number_parameters     338
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1298
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.087

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.3533(3) 0.4218(2) 0.25147(16) 0.0221(7) Uani 1 1 d . . . . .
C2 C 0.4317(3) 0.3422(2) 0.22848(15) 0.0188(6) Uani 1 1 d . . . . .
C3 C 0.6295(3) 0.3034(3) 0.20518(17) 0.0243(7) Uani 1 1 d . . . . .
H3 H 0.710598 0.32426 0.20323 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5978(3) 0.2008(3) 0.18625(19) 0.0291(7) Uani 1 1 d . . . . .
H4 H 0.657265 0.152975 0.171983 0.035 Uiso 1 1 calc R U . . .
C5 C 0.4815(3) 0.1695(3) 0.18827(18) 0.0294(7) Uani 1 1 d . . . . .
H5 H 0.460248 0.099979 0.175194 0.035 Uiso 1 1 calc R U . . .
C6 C 0.3925(3) 0.2403(2) 0.20975(17) 0.0232(7) Uani 1 1 d . . . . .
C7 C 0.2689(3) 0.2192(3) 0.21275(19) 0.0304(8) Uani 1 1 d . . . . .
H7 H 0.238786 0.151692 0.200957 0.037 Uiso 1 1 calc R U . . .
C8 C 0.1929(3) 0.2967(3) 0.23274(18) 0.0300(8) Uani 1 1 d . . . . .
H8 H 0.110007 0.281579 0.233813 0.036 Uiso 1 1 calc R U . . .
C9 C 0.2323(3) 0.3976(3) 0.25174(18) 0.0263(7) Uani 1 1 d . . . . .
H9 H 0.176309 0.449229 0.264775 0.032 Uiso 1 1 calc R U . . .
C10 C 0.7497(3) 0.5461(2) 0.15903(17) 0.0222(6) Uani 1 1 d . . . . .
C11 C 0.6454(3) 0.5735(2) 0.10988(17) 0.0224(7) Uani 1 1 d . . . . .
C12 C 0.4377(3) 0.5906(3) 0.10662(18) 0.0291(7) Uani 1 1 d . . . . .
H12 H 0.364796 0.583742 0.132323 0.035 Uiso 1 1 calc R U . . .
C13 C 0.4365(3) 0.6302(3) 0.02703(19) 0.0349(8) Uani 1 1 d . . . . .
H13 H 0.362734 0.6503 -0.000373 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5398(3) 0.6398(3) -0.01079(19) 0.0327(8) Uani 1 1 d . . . . .
H14 H 0.537954 0.666128 -0.064568 0.039 Uiso 1 1 calc R U . . .
C15 C 0.6500(3) 0.6106(2) 0.02968(18) 0.0260(7) Uani 1 1 d . . . . .
C16 C 0.7635(3) 0.6155(3) -0.00310(19) 0.0314(8) Uani 1 1 d . . . . .
H16 H 0.770379 0.638373 -0.057254 0.038 Uiso 1 1 calc R U . . .
C17 C 0.8632(3) 0.5869(3) 0.0444(2) 0.0329(8) Uani 1 1 d . . . . .
H17 H 0.938874 0.590251 0.02186 0.04 Uiso 1 1 calc R U . . .
C18 C 0.8587(3) 0.5527(3) 0.12520(19) 0.0274(7) Uani 1 1 d . . . . .
H18 H 0.93025 0.534311 0.156126 0.033 Uiso 1 1 calc R U . . .
C19 C 0.5986(3) 0.6693(2) 0.36439(17) 0.0215(6) Uani 1 1 d . . . . .
C20 C 0.6197(2) 0.5784(2) 0.41156(17) 0.0189(6) Uani 1 1 d . . . . .
C21 C 0.6246(3) 0.3987(2) 0.40866(17) 0.0219(6) Uani 1 1 d . . . . .
H21 H 0.616804 0.335623 0.379181 0.026 Uiso 1 1 calc R U . . .
C22 C 0.6530(3) 0.3951(3) 0.49297(18) 0.0266(7) Uani 1 1 d . . . . .
H22 H 0.663414 0.330352 0.519836 0.032 Uiso 1 1 calc R U . . .
C23 C 0.6656(3) 0.4853(3) 0.53588(18) 0.0265(7) Uani 1 1 d . . . . .
H23 H 0.685233 0.483184 0.592737 0.032 Uiso 1 1 calc R U . . .
C24 C 0.6495(3) 0.5815(2) 0.49621(17) 0.0217(6) Uani 1 1 d . . . . .
C25 C 0.6575(3) 0.6803(3) 0.53360(18) 0.0273(7) Uani 1 1 d . . . . .
H25 H 0.678744 0.685901 0.590121 0.033 Uiso 1 1 calc R U . . .
C26 C 0.6347(3) 0.7674(3) 0.48813(19) 0.0275(7) Uani 1 1 d . . . . .
H26 H 0.639162 0.832849 0.514475 0.033 Uiso 1 1 calc R U . . .
C27 C 0.6047(3) 0.7644(2) 0.40393(18) 0.0242(7) Uani 1 1 d . . . . .
H27 H 0.588788 0.826644 0.374481 0.029 Uiso 1 1 calc R U . . .
C28 C 0.9304(5) 0.3495(4) 0.3513(3) 0.0632(13) Uani 1 1 d . . . . .
H28A H 0.983476 0.288648 0.347584 0.076 Uiso 1 1 calc R U . . .
H28B H 0.846998 0.324299 0.35252 0.076 Uiso 1 1 calc R U . . .
C29 C 0.9661(6) 0.4110(4) 0.4313(3) 0.0838(17) Uani 1 1 d . . . . .
H29A H 1.047422 0.438347 0.429082 0.126 Uiso 1 1 calc R U . . .
H29B H 0.963073 0.364525 0.478089 0.126 Uiso 1 1 calc R U . . .
H29C H 0.909996 0.468424 0.436843 0.126 Uiso 1 1 calc R U . . .
Co1 Co 0.56791(3) 0.51609(3) 0.25568(2) 0.01921(13) Uani 1 1 d . . . . .
N1 N 0.5490(2) 0.3719(2) 0.22573(13) 0.0201(5) Uani 1 1 d . . . . .
N2 N 0.5401(2) 0.5630(2) 0.14582(14) 0.0226(6) Uani 1 1 d . . . . .
N3 N 0.6083(2) 0.4871(2) 0.36937(14) 0.0203(5) Uani 1 1 d . . . . .
O1 O 0.40103(18) 0.51343(16) 0.27086(12) 0.0215(5) Uani 1 1 d . . . . .
O2 O 0.73389(18) 0.51464(16) 0.23473(11) 0.0222(5) Uani 1 1 d . . . . .
O3 O 0.57446(19) 0.65744(16) 0.28547(12) 0.0246(5) Uani 1 1 d . . . . .
O4 O 0.9400(3) 0.4117(3) 0.28506(17) 0.0539(8) Uani 1 1 d D . . . .
H4D H 0.865(2) 0.439(4) 0.277(3) 0.081 Uiso 1 1 d D U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 O1 1.328(4) . y
C1 C9 1.391(4) . ?
C1 C2 1.420(4) . ?
C2 N1 1.371(4) . ?
C2 C6 1.415(4) . ?
C3 N1 1.323(4) . ?
C3 C4 1.401(5) . ?
C3 H3 0.95 . ?
C4 C5 1.366(5) . ?
C4 H4 0.95 . ?
C5 C6 1.414(5) . ?
C5 H5 0.95 . ?
C6 C7 1.415(4) . ?
C7 C8 1.368(5) . ?
C7 H7 0.95 . ?
C8 C9 1.404(5) . ?
C8 H8 0.95 . ?
C9 H9 0.95 . ?
C10 O2 1.338(3) . y
C10 C18 1.379(4) . ?
C10 C11 1.421(4) . ?
C11 N2 1.362(4) . ?
C11 C15 1.413(4) . ?
C12 N2 1.326(4) . ?
C12 C13 1.410(4) . ?
C12 H12 0.95 . ?
C13 C14 1.357(5) . ?
C13 H13 0.95 . ?
C14 C15 1.413(5) . ?
C14 H14 0.95 . ?
C15 C16 1.417(5) . ?
C16 C17 1.370(5) . ?
C16 H16 0.95 . ?
C17 C18 1.410(4) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 O3 1.322(3) . y
C19 C27 1.390(4) . ?
C19 C20 1.420(4) . ?
C20 N3 1.371(4) . ?
C20 C24 1.415(4) . ?
C21 N3 1.319(4) . ?
C21 C22 1.408(4) . ?
C21 H21 0.95 . ?
C22 C23 1.365(5) . ?
C22 H22 0.95 . ?
C23 C24 1.410(4) . ?
C23 H23 0.95 . ?
C24 C25 1.417(4) . ?
C25 C26 1.367(5) . ?
C25 H25 0.95 . ?
C26 C27 1.408(4) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C28 O4 1.368(5) . y
C28 C29 1.569(7) . y
C28 H28A 0.99 . ?
C28 H28B 0.99 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
Co1 O3 1.890(2) . y
Co1 O1 1.902(2) . y
Co1 O2 1.913(2) . y
Co1 N2 1.918(2) . y
Co1 N1 1.934(3) . y
Co1 N3 1.937(2) . y
O4 H4D 0.914(19) . y

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 C1 C9 125.1(3) . . ?
O1 C1 C2 117.6(3) . . ?
C9 C1 C2 117.2(3) . . ?
N1 C2 C6 122.4(3) . . ?
N1 C2 C1 114.6(3) . . ?
C6 C2 C1 122.9(3) . . ?
N1 C3 C4 121.5(3) . . ?
N1 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C7 126.3(3) . . ?
C5 C6 C2 116.3(3) . . ?
C7 C6 C2 117.4(3) . . ?
C8 C7 C6 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 122.8(3) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C1 C9 C8 119.9(3) . . ?
C1 C9 H9 120 . . ?
C8 C9 H9 120 . . ?
O2 C10 C18 125.1(3) . . ?
O2 C10 C11 116.9(3) . . ?
C18 C10 C11 117.9(3) . . ?
N2 C11 C15 122.1(3) . . ?
N2 C11 C10 115.3(3) . . ?
C15 C11 C10 122.6(3) . . ?
N2 C12 C13 120.4(3) . . ?
N2 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 120 . . ?
C15 C14 H14 120 . . ?
C14 C15 C11 116.5(3) . . ?
C14 C15 C16 125.7(3) . . ?
C11 C15 C16 117.7(3) . . ?
C17 C16 C15 119.1(3) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 123.1(3) . . ?
C16 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C10 C18 C17 119.6(3) . . ?
C10 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
O3 C19 C27 124.5(3) . . ?
O3 C19 C20 117.4(3) . . ?
C27 C19 C20 118.1(3) . . ?
N3 C20 C24 122.2(3) . . ?
N3 C20 C19 115.2(2) . . ?
C24 C20 C19 122.5(3) . . ?
N3 C21 C22 122.0(3) . . ?
N3 C21 H21 119 . . ?
C22 C21 H21 119 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C20 116.6(3) . . ?
C23 C24 C25 126.0(3) . . ?
C20 C24 C25 117.3(3) . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 122.8(3) . . ?
C25 C26 H26 118.6 . . ?
C27 C26 H26 118.6 . . ?
C19 C27 C26 119.3(3) . . ?
C19 C27 H27 120.4 . . ?
C26 C27 H27 120.4 . . ?
O4 C28 C29 110.4(4) . . ?
O4 C28 H28A 109.6 . . ?
C29 C28 H28A 109.6 . . ?
O4 C28 H28B 109.6 . . ?
C29 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 Co1 O1 90.22(9) . . y
O3 Co1 O2 92.05(9) . . y
O1 Co1 O2 176.74(8) . . y
O3 Co1 N2 86.70(10) . . y
O1 Co1 N2 91.94(10) . . y
O2 Co1 N2 85.87(10) . . y
O3 Co1 N1 175.92(10) . . y
O1 Co1 N1 85.71(10) . . y
O2 Co1 N1 91.99(10) . . y
N2 Co1 N1 93.09(10) . . y
O3 Co1 N3 86.12(10) . . y
O1 Co1 N3 91.98(9) . . y
O2 Co1 N3 90.50(9) . . y
N2 Co1 N3 171.83(11) . . y
N1 Co1 N3 94.35(10) . . y
C3 N1 C2 119.4(3) . . ?
C3 N1 Co1 130.1(2) . . ?
C2 N1 Co1 110.41(19) . . ?
C12 N2 C11 120.3(3) . . ?
C12 N2 Co1 128.7(2) . . ?
C11 N2 Co1 110.81(19) . . ?
C21 N3 C20 119.3(2) . . ?
C21 N3 Co1 131.2(2) . . ?
C20 N3 Co1 109.48(19) . . ?
C1 O1 Co1 111.51(18) . . ?
C10 O2 Co1 111.04(18) . . ?
C19 O3 Co1 111.73(19) . . ?
C28 O4 H4D 103(3) . . ?

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
O1 C1 C2 N1 -2.8(4) . . . . ?
C9 C1 C2 N1 177.1(2) . . . . ?
O1 C1 C2 C6 177.3(2) . . . . ?
C9 C1 C2 C6 -2.8(4) . . . . ?
N1 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C4 C5 C6 C7 178.6(3) . . . . ?
C4 C5 C6 C2 -0.1(4) . . . . ?
N1 C2 C6 C5 0.4(4) . . . . ?
C1 C2 C6 C5 -179.7(3) . . . . ?
N1 C2 C6 C7 -178.5(2) . . . . ?
C1 C2 C6 C7 1.4(4) . . . . ?
C5 C6 C7 C8 -178.3(3) . . . . ?
C2 C6 C7 C8 0.4(4) . . . . ?
C6 C7 C8 C9 -0.8(5) . . . . ?
O1 C1 C9 C8 -177.8(3) . . . . ?
C2 C1 C9 C8 2.3(4) . . . . ?
C7 C8 C9 C1 -0.6(5) . . . . ?
O2 C10 C11 N2 -0.9(4) . . . . ?
C18 C10 C11 N2 178.4(3) . . . . ?
O2 C10 C11 C15 178.2(3) . . . . ?
C18 C10 C11 C15 -2.5(5) . . . . ?
N2 C12 C13 C14 0.5(5) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C13 C14 C15 C11 -0.8(5) . . . . ?
C13 C14 C15 C16 179.2(3) . . . . ?
N2 C11 C15 C14 2.1(5) . . . . ?
C10 C11 C15 C14 -177.0(3) . . . . ?
N2 C11 C15 C16 -178.0(3) . . . . ?
C10 C11 C15 C16 3.0(5) . . . . ?
C14 C15 C16 C17 178.4(3) . . . . ?
C11 C15 C16 C17 -1.6(5) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
O2 C10 C18 C17 179.9(3) . . . . ?
C11 C10 C18 C17 0.6(5) . . . . ?
C16 C17 C18 C10 0.7(5) . . . . ?
O3 C19 C20 N3 -2.2(4) . . . . ?
C27 C19 C20 N3 177.8(3) . . . . ?
O3 C19 C20 C24 178.3(3) . . . . ?
C27 C19 C20 C24 -1.7(4) . . . . ?
N3 C21 C22 C23 -0.7(5) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C22 C23 C24 C20 0.3(4) . . . . ?
C22 C23 C24 C25 178.6(3) . . . . ?
N3 C20 C24 C23 -0.8(4) . . . . ?
C19 C20 C24 C23 178.6(3) . . . . ?
N3 C20 C24 C25 -179.3(3) . . . . ?
C19 C20 C24 C25 0.2(4) . . . . ?
C23 C24 C25 C26 -177.1(3) . . . . ?
C20 C24 C25 C26 1.2(4) . . . . ?
C24 C25 C26 C27 -1.0(5) . . . . ?
O3 C19 C27 C26 -178.2(3) . . . . ?
C20 C19 C27 C26 1.8(4) . . . . ?
C25 C26 C27 C19 -0.5(5) . . . . ?
C4 C3 N1 C2 -0.1(4) . . . . ?
C4 C3 N1 Co1 179.2(2) . . . . ?
C6 C2 N1 C3 -0.3(4) . . . . ?
C1 C2 N1 C3 179.8(2) . . . . ?
C6 C2 N1 Co1 -179.7(2) . . . . ?
C1 C2 N1 Co1 0.4(3) . . . . ?
C13 C12 N2 C11 0.7(5) . . . . ?
C13 C12 N2 Co1 175.5(2) . . . . ?
C15 C11 N2 C12 -2.0(5) . . . . ?
C10 C11 N2 C12 177.1(3) . . . . ?
C15 C11 N2 Co1 -177.7(2) . . . . ?
C10 C11 N2 Co1 1.4(3) . . . . ?
C22 C21 N3 C20 0.2(4) . . . . ?
C22 C21 N3 Co1 -179.5(2) . . . . ?
C24 C20 N3 C21 0.6(4) . . . . ?
C19 C20 N3 C21 -178.9(3) . . . . ?
C24 C20 N3 Co1 -179.7(2) . . . . ?
C19 C20 N3 Co1 0.8(3) . . . . ?
C9 C1 O1 Co1 -176.2(2) . . . . ?
C2 C1 O1 Co1 3.7(3) . . . . ?
C18 C10 O2 Co1 -179.4(3) . . . . ?
C11 C10 O2 Co1 -0.1(3) . . . . ?
C27 C19 O3 Co1 -177.6(2) . . . . ?
C20 C19 O3 Co1 2.5(3) . . . . ?
O1 Co1 O3 C19 90.39(19) . . . . ?
O2 Co1 O3 C19 -91.94(19) . . . . ?
N2 Co1 O3 C19 -177.7(2) . . . . ?
N3 Co1 O3 C19 -1.57(19) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3 O2 0.95 2.52 2.994(4) 110.8 . yes
C4 H4 O2 0.95 2.61 3.270(4) 127.3 2_645 yes
C12 H12 O1 0.95 2.47 2.945(4) 110.9 . yes
C18 H18 O4 0.95 2.65 3.284(4) 124.6 . yes
C21 H21 N1 0.95 2.64 3.100(4) 110.5 . yes
O4 H4D O2 0.914(19) 1.86(2) 2.741(3) 163(5) . yes


# END of CIF
