# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_CoL(NO3)
_database_code_depnum_ccdc_archive 'CCDC 2450168'
loop_
_audit_author_name
_audit_author_address
'Lei Chen'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2025-05-12 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/2
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H44 Co N6 O6'
_chemical_formula_weight         715.70

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   23.2807(8)
_cell_length_b                   16.0259(4)
_cell_length_c                   9.9543(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3713.89(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9353
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      27.27

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             1508
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.513
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8408
_exptl_absorpt_correction_T_max  0.8613
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18691
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.225
_diffrn_reflns_theta_max         25.482
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3546
_reflns_number_gt                2886
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1148P)²+1.8782P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3546
_refine_ls_number_parameters     265
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1793
_refine_ls_wR_factor_gt          0.1679
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.57298(2) 0.750000 0.23856(5) 0.0393(2) Uani 1 2 d S TU P B .
N1 N 0.50134(13) 0.8386(2) 0.2483(2) 0.0643(8) Uani 1 1 d D U . . .
N2 N 0.60140(12) 0.84025(19) 0.0871(3) 0.0682(8) Uani 1 1 d D U . . .
N3 N 0.64196(18) 0.750000 0.4423(4) 0.0545(10) Uani 1 2 d S T P B .
N4 N 0.4556(2) 0.750000 0.7590(4) 0.0744(13) Uani 1 2 d DS TU P . .
O1 O 0.58764(16) 0.750000 0.4499(4) 0.0704(9) Uani 1 2 d S T P . .
O2 O 0.66146(15) 0.750000 0.3250(4) 0.0758(10) Uani 1 2 d S TU P . .
O3 O 0.67221(16) 0.750000 0.5421(4) 0.0742(11) Uani 1 2 d S T P . .
O4 O 0.4552(4) 0.8114(5) 0.8274(7) 0.178(3) Uani 0.712(9) 1 d D U P A 1
O5 O 0.4536(4) 0.750000 0.6358(6) 0.116(3) Uani 0.712(9) 2 d DS TU P A 1
O6 O 0.5097(5) 0.750000 0.7402(18) 0.178(3) Uani 0.288(9) 2 d DS T P A 2
O7 O 0.4357(10) 0.750000 0.8770(13) 0.178(3) Uani 0.288(9) 2 d DS T P A 2
O8 O 0.4228(7) 0.750000 0.6593(14) 0.116(3) Uani 0.288(9) 2 d DS T P A 2
C1 C 0.4479(2) 0.7743(3) 0.2755(6) 0.0472(15) Uani 0.5 1 d D U P B -1
H1A H 0.446002 0.762086 0.370814 0.057 Uiso 0.5 1 calc R U P B -1
H1B H 0.412284 0.801540 0.250309 0.057 Uiso 0.5 1 calc R U P B -1
C2 C 0.4532(2) 0.6915(3) 0.1971(6) 0.0434(12) Uani 0.5 1 d D U P B -1
H2A H 0.420884 0.654826 0.214231 0.052 Uiso 0.5 1 d R U P B -1
H2B H 0.456594 0.701067 0.101168 0.052 Uiso 0.5 1 d R U P B -1
C3 C 0.4908(2) 0.8720(4) 0.1266(5) 0.0468(10) Uani 0.5 1 d D U P B 1
H3A H 0.461034 0.914283 0.130933 0.056 Uiso 0.5 1 calc R U P B 1
H3B H 0.479958 0.829679 0.061803 0.056 Uiso 0.5 1 calc R U P B 1
C4 C 0.5492(2) 0.9100(4) 0.0935(7) 0.0481(10) Uani 0.5 1 d D U P B 1
H4A H 0.558549 0.951534 0.160904 0.058 Uiso 0.5 1 calc R U P B 1
H4B H 0.546706 0.938232 0.007423 0.058 Uiso 0.5 1 calc R U P B 1
C3' C 0.5212(3) 0.9090(4) 0.1345(5) 0.0468(10) Uani 0.5 1 d D . P B 2
H3'1 H 0.487117 0.936071 0.099318 0.056 Uiso 0.5 1 calc R U P B 2
H3'2 H 0.544312 0.951332 0.178387 0.056 Uiso 0.5 1 calc R U P B 2
C4' C 0.5555(2) 0.8726(4) 0.0171(5) 0.0481(10) Uani 0.5 1 d D . P B 2
H4'1 H 0.534191 0.829547 -0.029956 0.058 Uiso 0.5 1 calc R U P B 2
H4'2 H 0.567320 0.915397 -0.046015 0.058 Uiso 0.5 1 calc R U P B 2
C5 C 0.6305(3) 0.7737(3) -0.0194(6) 0.0512(17) Uani 0.5 1 d D U P B -1
H5A H 0.632763 0.800272 -0.106760 0.061 Uiso 0.5 1 calc R U P B -1
H5B H 0.669500 0.762331 0.009667 0.061 Uiso 0.5 1 calc R U P B -1
C6 C 0.5990(3) 0.6897(4) -0.0360(6) 0.0500(14) Uani 0.5 1 d D U P B -1
H6A H 0.559651 0.697678 -0.065129 0.060 Uiso 0.5 1 d R U P B -1
H6B H 0.618688 0.653549 -0.099189 0.060 Uiso 0.5 1 d R U P B -1
C7 C 0.50205(12) 0.88892(18) 0.3737(3) 0.0449(7) Uani 1 1 d . . . . .
H7A H 0.536930 0.922014 0.374598 0.054 Uiso 1 1 calc R U . . .
H7B H 0.503871 0.850963 0.449467 0.054 Uiso 1 1 calc R U . . .
C8 C 0.45145(13) 0.94701(18) 0.3944(3) 0.0495(7) Uani 1 1 d . . . . .
C9 C 0.40589(16) 0.9214(2) 0.4737(4) 0.0707(10) Uani 1 1 d . . . . .
H9 H 0.406582 0.868573 0.512403 0.085 Uiso 1 1 calc R U . . .
C10 C 0.35986(17) 0.9727(3) 0.4960(6) 0.0885(14) Uani 1 1 d . . . . .
H10 H 0.329976 0.954610 0.550756 0.106 Uiso 1 1 calc R U . . .
C11 C 0.35728(18) 1.0500(3) 0.4388(5) 0.0821(13) Uani 1 1 d . . . . .
H11 H 0.325139 1.083628 0.451315 0.099 Uiso 1 1 calc R U . . .
C12 C 0.40240(19) 1.0776(2) 0.3631(4) 0.0707(11) Uani 1 1 d . . . . .
H12 H 0.401442 1.130916 0.326149 0.085 Uiso 1 1 calc R U . . .
C13 C 0.44988(16) 1.0264(2) 0.3407(3) 0.0579(8) Uani 1 1 d . . . . .
H13 H 0.480541 1.045734 0.289613 0.069 Uiso 1 1 calc R U . . .
C14 C 0.65043(13) 0.89206(19) 0.1325(3) 0.0518(7) Uani 1 1 d . . . . .
H14A H 0.683725 0.856054 0.140971 0.062 Uiso 1 1 calc R U . . .
H14B H 0.641566 0.913004 0.221540 0.062 Uiso 1 1 calc R U . . .
C15 C 0.66700(13) 0.9654(2) 0.0455(3) 0.0540(8) Uani 1 1 d . . . . .
C16 C 0.70068(15) 0.9548(3) -0.0692(4) 0.0701(10) Uani 1 1 d . . . . .
H16 H 0.712908 0.901472 -0.092678 0.084 Uiso 1 1 calc R U . . .
C17 C 0.71616(18) 1.0215(3) -0.1482(5) 0.0847(13) Uani 1 1 d . . . . .
H17 H 0.738223 1.012780 -0.224846 0.102 Uiso 1 1 calc R U . . .
C18 C 0.6993(2) 1.1006(3) -0.1150(6) 0.0933(15) Uani 1 1 d . . . . .
H18 H 0.710275 1.145673 -0.168053 0.112 Uiso 1 1 calc R U . . .
C19 C 0.6660(2) 1.1132(3) -0.0023(6) 0.0886(14) Uani 1 1 d . . . . .
H19 H 0.654190 1.166793 0.020542 0.106 Uiso 1 1 calc R U . . .
C20 C 0.65010(18) 1.0453(2) 0.0775(4) 0.0719(10) Uani 1 1 d . . . . .
H20 H 0.627698 1.054259 0.153498 0.086 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 2.131(4) . ?
Co1 N2 2.192(3) . ?
Co1 N2 2.192(3) 8_575 ?
Co1 N1 2.193(3) . ?
Co1 N1 2.193(3) 8_575 ?
Co1 O2 2.232(3) . ?
N1 C3 1.347(5) . ?
N1 C7 1.486(4) . ?
N1 C1 1.638(6) . ?
N1 C3' 1.664(6) . ?
N2 C4' 1.377(5) . ?
N2 C14 1.482(4) . ?
N2 C5 1.650(6) . ?
N2 C4 1.653(6) . ?
N3 O3 1.217(5) . ?
N3 O2 1.253(5) . ?
N3 O1 1.267(5) . ?
N4 O4 1.197(6) 8_575 ?
N4 O4 1.197(6) . ?
N4 O5 1.228(6) . ?
N4 O8 1.252(9) . ?
N4 O7 1.262(9) . ?
N4 O6 1.273(9) . ?
C1 C2 1.545(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.525(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3' C4' 1.531(7) . ?
C3' H3'1 0.9700 . ?
C3' H3'2 0.9700 . ?
C4' H4'1 0.9700 . ?
C4' H4'2 0.9700 . ?
C5 C6 1.541(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.515(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C13 1.380(4) . ?
C8 C9 1.385(5) . ?
C9 C10 1.369(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.366(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.366(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.395(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.511(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C20 1.377(5) . ?
C15 C16 1.395(5) . ?
C16 C17 1.376(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.368(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

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 N2 129.11(9) . . ?
O1 Co1 N2 129.11(9) . 8_575 ?
N2 Co1 N2 82.59(17) . 8_575 ?
O1 Co1 N1 94.48(10) . . ?
N2 Co1 N1 80.36(12) . . ?
N2 Co1 N1 133.43(9) 8_575 . ?
O1 Co1 N1 94.48(10) . 8_575 ?
N2 Co1 N1 133.43(9) . 8_575 ?
N2 Co1 N1 80.36(12) 8_575 8_575 ?
N1 Co1 N1 80.75(18) . 8_575 ?
O1 Co1 O2 58.12(15) . . ?
N2 Co1 O2 89.23(10) . . ?
N2 Co1 O2 89.23(10) 8_575 . ?
N1 Co1 O2 133.22(9) . . ?
N1 Co1 O2 133.22(9) 8_575 . ?
C3 N1 C7 122.8(4) . . ?
C3 N1 C1 105.1(4) . . ?
C7 N1 C1 102.2(3) . . ?
C7 N1 C3' 101.6(3) . . ?
C3 N1 Co1 110.9(3) . . ?
C7 N1 Co1 112.33(17) . . ?
C1 N1 Co1 100.2(2) . . ?
C3' N1 Co1 101.4(2) . . ?
C4' N2 C14 122.8(4) . . ?
C14 N2 C5 104.0(3) . . ?
C14 N2 C4 100.1(3) . . ?
C5 N2 C4 139.8(4) . . ?
C4' N2 Co1 111.2(3) . . ?
C14 N2 Co1 113.10(18) . . ?
C5 N2 Co1 98.0(2) . . ?
C4 N2 Co1 101.4(3) . . ?
O3 N3 O2 123.4(4) . . ?
O3 N3 O1 121.9(5) . . ?
O2 N3 O1 114.7(3) . . ?
O4 N4 O4 110.7(10) 8_575 . ?
O4 N4 O5 124.6(5) 8_575 . ?
O4 N4 O5 124.6(5) . . ?
O8 N4 O7 120.9(13) . . ?
O8 N4 O6 119.1(11) . . ?
O7 N4 O6 120.0(13) . . ?
N3 O1 Co1 95.8(3) . . ?
N3 O2 Co1 91.4(3) . . ?
C2 C1 N1 113.4(4) . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
N1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C1 C2 H2A 111.7 . . ?
C1 C2 H2B 111.6 . . ?
H2A C2 H2B 109.4 . . ?
N1 C3 C4 101.0(4) . . ?
N1 C3 H3A 111.6 . . ?
C4 C3 H3A 111.6 . . ?
N1 C3 H3B 111.6 . . ?
C4 C3 H3B 111.6 . . ?
H3A C3 H3B 109.4 . . ?
C3 C4 N2 113.2(4) . . ?
C3 C4 H4A 108.9 . . ?
N2 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
N2 C4 H4B 108.9 . . ?
H4A C4 H4B 107.8 . . ?
C4' C3' N1 114.0(4) . . ?
C4' C3' H3'1 108.8 . . ?
N1 C3' H3'1 108.8 . . ?
C4' C3' H3'2 108.8 . . ?
N1 C3' H3'2 108.8 . . ?
H3'1 C3' H3'2 107.6 . . ?
N2 C4' C3' 99.3(4) . . ?
N2 C4' H4'1 111.9 . . ?
C3' C4' H4'1 111.9 . . ?
N2 C4' H4'2 111.9 . . ?
C3' C4' H4'2 111.9 . . ?
H4'1 C4' H4'2 109.6 . . ?
C6 C5 N2 116.0(4) . . ?
C6 C5 H5A 108.3 . . ?
N2 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
N2 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C5 C6 H6A 111.5 . . ?
C5 C6 H6B 111.5 . . ?
H6A C6 H6B 109.3 . . ?
N1 C7 C8 116.0(2) . . ?
N1 C7 H7A 108.3 . . ?
C8 C7 H7A 108.3 . . ?
N1 C7 H7B 108.3 . . ?
C8 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C13 C8 C9 118.3(3) . . ?
C13 C8 C7 122.3(3) . . ?
C9 C8 C7 119.4(3) . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C13 120.4(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 120.1(4) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
N2 C14 C15 117.3(2) . . ?
N2 C14 H14A 108.0 . . ?
C15 C14 H14A 108.0 . . ?
N2 C14 H14B 108.0 . . ?
C15 C14 H14B 108.0 . . ?
H14A C14 H14B 107.2 . . ?
C20 C15 C16 117.6(3) . . ?
C20 C15 C14 121.2(3) . . ?
C16 C15 C14 121.1(3) . . ?
C17 C16 C15 121.3(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C15 C20 C19 121.1(4) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?

_refine_diff_density_max         0.549
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.080



####################################################################### 
# 
# 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_CoL(ac)
_database_code_depnum_ccdc_archive 'CCDC 2519785'
loop_
_audit_author_name
_audit_author_address
'Lei Chen'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2026-01-01 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H47 Co F6 N4 O2 P'
_chemical_formula_weight         795.69

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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   22.0009(19)
_cell_length_b                   16.9470(16)
_cell_length_c                   10.4762(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3906.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6284
_cell_measurement_theta_min      2.207
_cell_measurement_theta_max      23.325

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_F_000             1660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.547
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9125
_exptl_absorpt_correction_T_max  0.9423
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27243
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.851
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3963
_reflns_number_gt                2785
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1557P)²+0.8527P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3963
_refine_ls_number_parameters     256
_refine_ls_number_restraints     177
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.1101
_refine_ls_wR_factor_ref         0.3522
_refine_ls_wR_factor_gt          0.3270
_refine_ls_goodness_of_fit_ref   1.626
_refine_ls_restrained_S_all      1.807
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002

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 0.41632(4) 0.250000 0.79019(9) 0.0553(4) Uani 1 2 d S T P A .
N1 N 0.4924(2) 0.1668(3) 0.7683(5) 0.0803(16) Uani 1 1 d D . . . .
N2 N 0.3934(2) 0.1681(4) 0.9446(5) 0.0913(19) Uani 1 1 d D . . . .
O1 O 0.3980(3) 0.250000 0.5882(7) 0.0857(18) Uani 1 2 d S T P . .
O2 O 0.3229(3) 0.250000 0.7211(7) 0.094(2) Uani 1 2 d S T P . .
P1 P 0.1092(3) 0.250000 0.2809(4) 0.1419(17) Uani 1 2 d S T P . .
C1 C 0.3395(3) 0.1184(4) 0.9108(6) 0.0726(16) Uani 1 1 d . U . . .
H1A H 0.347737 0.092871 0.829823 0.087 Uiso 1 1 calc R U . . .
H1B H 0.305059 0.153294 0.897961 0.087 Uiso 1 1 calc R U . . .
C2 C 0.3207(3) 0.0552(4) 1.0058(6) 0.0772(17) Uani 1 1 d . U . . .
C3 C 0.2862(3) 0.0733(5) 1.1101(8) 0.100(2) Uani 1 1 d . U . . .
H3 H 0.274337 0.125262 1.123549 0.120 Uiso 1 1 calc R U . . .
C4 C 0.2682(4) 0.0146(7) 1.1980(9) 0.117(3) Uani 1 1 d . U . . .
H4 H 0.245720 0.027659 1.270207 0.140 Uiso 1 1 calc R U . . .
C5 C 0.2840(5) -0.0593(8) 1.1750(11) 0.124(3) Uani 1 1 d . U . . .
H5 H 0.269934 -0.098336 1.229914 0.149 Uiso 1 1 calc R U . . .
C6 C 0.3209(4) -0.0818(6) 1.0723(10) 0.112(3) Uani 1 1 d . U . . .
H6 H 0.333215 -0.133818 1.061076 0.134 Uiso 1 1 calc R U . . .
C7 C 0.3384(3) -0.0227(5) 0.9879(7) 0.0870(19) Uani 1 1 d . U . . .
H7 H 0.362365 -0.035586 0.917865 0.104 Uiso 1 1 calc R U . . .
C8 C 0.4545(4) 0.1018(6) 0.9280(11) 0.135(3) Uani 1 1 d D U . . .
H8A H 0.464403 0.081575 1.012110 0.162 Uiso 1 1 calc R U . . .
H8B H 0.440543 0.057414 0.877308 0.162 Uiso 1 1 calc R U . . .
C9 C 0.5031(5) 0.1274(7) 0.8780(11) 0.136(3) Uani 1 1 d D U . . .
H9A H 0.530072 0.083403 0.860893 0.164 Uiso 1 1 calc R U . . .
H9B H 0.523308 0.162294 0.937899 0.164 Uiso 1 1 calc R U . . .
C10 C 0.4853(2) 0.1194(3) 0.6520(6) 0.0656(14) Uani 1 1 d . U . . .
H10A H 0.481350 0.155017 0.579955 0.079 Uiso 1 1 calc R U . . .
H10B H 0.447656 0.089854 0.658456 0.079 Uiso 1 1 calc R U . . .
C11 C 0.5369(3) 0.0614(4) 0.6235(6) 0.0826(18) Uani 1 1 d D U . . .
C12 C 0.5366(5) -0.0165(4) 0.6652(8) 0.113(2) Uani 1 1 d D U . . .
H12 H 0.505112 -0.034429 0.716933 0.136 Uiso 1 1 calc R U . . .
C13 C 0.5844(5) -0.0691(6) 0.6290(9) 0.129(3) Uani 1 1 d D U . . .
H13 H 0.584980 -0.121671 0.654488 0.155 Uiso 1 1 calc R U . . .
C14 C 0.6293(5) -0.0374(7) 0.5547(11) 0.141(3) Uani 1 1 d D U . . .
H14 H 0.662688 -0.069226 0.537265 0.170 Uiso 1 1 calc R U . . .
C15 C 0.6295(5) 0.0348(7) 0.5049(11) 0.147(4) Uani 1 1 d D U . . .
H15 H 0.658974 0.050774 0.446654 0.177 Uiso 1 1 calc R U . . .
C16 C 0.5840(4) 0.0846(5) 0.5442(10) 0.118(3) Uani 1 1 d D U . . .
H16 H 0.584780 0.136646 0.516090 0.141 Uiso 1 1 calc R U . . .
C17 C 0.5474(4) 0.2001(7) 0.8128(13) 0.068(2) Uani 0.492(10) 1 d D U P A 2
H17A H 0.580521 0.181647 0.759365 0.081 Uiso 0.492(10) 1 calc R U P A 2
H17B H 0.554972 0.181647 0.898944 0.081 Uiso 0.492(10) 1 calc R U P A 2
C17' C 0.5452(4) 0.2256(6) 0.7374(11) 0.068(2) Uani 0.508(10) 1 d D U P A 1
H17C H 0.577822 0.210894 0.795043 0.081 Uiso 0.508(10) 1 calc R U P A 1
H17D H 0.558969 0.210899 0.652744 0.081 Uiso 0.508(10) 1 calc R U P A 1
C18 C 0.4053(6) 0.1967(7) 1.0686(9) 0.073(2) Uani 0.474(10) 1 d D U P A 2
H18A H 0.444424 0.177450 1.097532 0.087 Uiso 0.474(10) 1 calc R U P A 2
H18B H 0.374408 0.177450 1.126996 0.087 Uiso 0.474(10) 1 calc R U P A 2
C18' C 0.3678(5) 0.2272(6) 1.0473(9) 0.073(2) Uani 0.526(10) 1 d D U P A 1
H18C H 0.325526 0.212502 1.057785 0.087 Uiso 0.526(10) 1 calc R U P A 1
H18D H 0.387850 0.212503 1.126247 0.087 Uiso 0.526(10) 1 calc R U P A 1
C19 C 0.3406(4) 0.250000 0.6084(9) 0.067(2) Uani 1 2 d S TU P A .
C20 C 0.2982(4) 0.250000 0.4990(9) 0.079(2) Uani 1 2 d S TU P . .
H20A H 0.288733 0.303405 0.475881 0.118 Uiso 0.5 1 calc R U P A .
H20B H 0.261559 0.222844 0.522272 0.118 Uiso 0.5 1 calc R U P . .
H20C H 0.316847 0.223751 0.427885 0.118 Uiso 0.5 1 calc R U P . .
F1 F 0.1312(6) 0.250000 0.4288(13) 0.209(5) Uani 1 2 d S T P . .
F2 F 0.0644(7) 0.1919(10) 0.3242(12) 0.355(10) Uani 1 1 d . . . . .
F3 F 0.0921(9) 0.250000 0.1403(12) 0.261(8) Uani 1 2 d S T P . .
F4 F 0.1525(8) 0.1852(9) 0.2584(12) 0.316(7) Uani 1 1 d . 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 2.154(7) . ?
Co1 O2 2.180(7) . ?
Co1 N2 2.190(5) . ?
Co1 N2 2.190(5) 7_565 ?
Co1 N1 2.200(5) 7_565 ?
Co1 N1 2.200(5) . ?
N1 C9 1.350(11) . ?
N1 C17 1.416(8) . ?
N1 C10 1.468(8) . ?
N1 C17' 1.565(8) . ?
N2 C18 1.411(8) . ?
N2 C1 1.497(7) . ?
N2 C18' 1.574(8) . ?
N2 C8 1.761(11) . ?
O1 C19 1.281(10) . ?
O2 C19 1.243(10) . ?
P1 F3 1.520(15) . ?
P1 F4 1.473(13) . ?
P1 F4 1.473(13) 7_565 ?
P1 F2 1.465(12) . ?
P1 F2 1.465(12) 7_565 ?
P1 F1 1.624(14) . ?
C1 C2 1.519(8) . ?
C2 C7 1.388(10) . ?
C2 C3 1.366(10) . ?
C3 C4 1.411(12) . ?
C4 C5 1.322(15) . ?
C5 C6 1.402(14) . ?
C6 C7 1.390(11) . ?
C8 C9 1.267(12) . ?
C10 C11 1.531(8) . ?
C11 C12 1.389(9) . ?
C11 C16 1.386(10) . ?
C12 C13 1.431(11) . ?
C13 C14 1.367(12) . ?
C14 C15 1.330(13) . ?
C15 C16 1.373(11) . ?
C17 C17 1.69(2) 7_565 ?
C17' C17' 0.827(19) 7_565 ?
C18 C18 1.81(2) 7_565 ?
C18' C18' 0.772(19) 7_565 ?
C19 C20 1.477(11) . ?

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 59.8(3) . . ?
O1 Co1 N2 133.03(16) . . ?
O2 Co1 N2 91.6(2) . . ?
O1 Co1 N2 133.03(16) . 7_565 ?
O2 Co1 N2 91.6(2) . 7_565 ?
N2 Co1 N2 78.7(3) . 7_565 ?
O1 Co1 N1 92.29(19) . 7_565 ?
O2 Co1 N1 133.06(16) . 7_565 ?
N2 Co1 N1 131.16(18) . 7_565 ?
N2 Co1 N1 81.1(2) 7_565 7_565 ?
O1 Co1 N1 92.29(19) . . ?
O2 Co1 N1 133.06(16) . . ?
N2 Co1 N1 81.1(2) . . ?
N2 Co1 N1 131.16(18) 7_565 . ?
N1 Co1 N1 79.7(3) 7_565 . ?
C9 N1 C17 76.6(8) . . ?
C9 N1 C10 117.1(7) . . ?
C17 N1 C10 125.6(7) . . ?
C9 N1 C17' 111.2(7) . . ?
C10 N1 C17' 104.8(6) . . ?
C9 N1 Co1 111.2(6) . . ?
C17 N1 Co1 111.1(5) . . ?
C10 N1 Co1 110.9(3) . . ?
C17' N1 Co1 100.3(5) . . ?
C18 N2 C1 123.8(7) . . ?
C1 N2 C18' 103.6(6) . . ?
C18 N2 C8 99.7(7) . . ?
C1 N2 C8 102.9(5) . . ?
C18' N2 C8 138.3(6) . . ?
C18 N2 Co1 114.8(6) . . ?
C1 N2 Co1 111.4(3) . . ?
C18' N2 Co1 100.6(5) . . ?
C8 N2 Co1 99.0(4) . . ?
C19 O1 Co1 91.3(5) . . ?
C19 O2 Co1 91.1(5) . . ?
F3 P1 F4 90.3(7) . . ?
F3 P1 F4 90.3(7) . 7_565 ?
F4 P1 F4 96.3(15) . 7_565 ?
F3 P1 F2 97.7(8) . . ?
F4 P1 F2 89.1(8) . . ?
F4 P1 F2 170.3(10) 7_565 . ?
F3 P1 F2 97.7(8) . 7_565 ?
F4 P1 F2 170.3(10) . 7_565 ?
F4 P1 F2 89.1(8) 7_565 7_565 ?
F2 P1 F2 84.5(16) . 7_565 ?
F3 P1 F1 176.9(10) . . ?
F4 P1 F1 87.7(7) . . ?
F4 P1 F1 87.7(7) 7_565 . ?
F2 P1 F1 84.6(6) . . ?
F2 P1 F1 84.6(6) 7_565 . ?
N2 C1 C2 117.2(5) . . ?
C7 C2 C3 118.5(7) . . ?
C7 C2 C1 120.4(6) . . ?
C3 C2 C1 121.1(7) . . ?
C2 C3 C4 121.4(9) . . ?
C5 C4 C3 118.3(9) . . ?
C4 C5 C6 123.4(9) . . ?
C7 C6 C5 116.9(9) . . ?
C2 C7 C6 121.5(8) . . ?
C9 C8 N2 117.7(8) . . ?
C8 C9 N1 112.0(9) . . ?
N1 C10 C11 115.7(4) . . ?
C12 C11 C16 117.5(7) . . ?
C12 C11 C10 123.0(7) . . ?
C16 C11 C10 119.2(6) . . ?
C11 C12 C13 120.3(9) . . ?
C14 C13 C12 115.9(9) . . ?
C15 C14 C13 126.0(10) . . ?
C14 C15 C16 116.4(11) . . ?
C15 C16 C11 123.4(9) . . ?
N1 C17 C17 113.5(5) . 7_565 ?
C17' C17' N1 129.6(4) 7_565 . ?
N2 C18 C18 110.1(6) . 7_565 ?
C18' C18' N2 129.5(4) 7_565 . ?
O1 C19 O2 117.8(8) . . ?
O1 C19 C20 119.6(8) . . ?
O2 C19 C20 122.6(8) . . ?

_refine_diff_density_max         1.756
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.130




####################################################################### 
# 
# 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_CoL(AHA)
_database_code_depnum_ccdc_archive 'CCDC 2450169'
loop_
_audit_author_name
_audit_author_address
'Lei Chen'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2025-05-12 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H68 B Co N5 O2'
_chemical_formula_weight         984.95

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'
B B 0.0013 0.0007 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0663(7)
_cell_length_b                   13.5600(9)
_cell_length_c                   19.0783(12)
_cell_angle_alpha                101.680(3)
_cell_angle_beta                 103.827(3)
_cell_angle_gamma                99.809(3)
_cell_volume                     2649.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    10288
_cell_measurement_theta_min      2.975
_cell_measurement_theta_max      53.786

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             1046
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.373
_shelx_estimated_absorpt_T_min   0.950
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22880
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.576
_diffrn_reflns_theta_max         25.427
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             9493
_reflns_number_gt                7294
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1753P)²+9.0628P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9493
_refine_ls_number_parameters     641
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.1127
_refine_ls_wR_factor_ref         0.3505
_refine_ls_wR_factor_gt          0.3356
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001

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 0.15680(9) 0.38031(7) 0.26359(5) 0.0525(3) Uani 1 1 d . . . . .
N1 N -0.0271(6) 0.3449(4) 0.2917(4) 0.0564(14) Uani 1 1 d . . . . .
N2 N 0.1958(5) 0.2730(4) 0.3466(3) 0.0519(13) Uani 1 1 d . . . . .
N3 N 0.2441(5) 0.2671(4) 0.2028(3) 0.0549(14) Uani 1 1 d . . . . .
N4 N 0.0142(6) 0.3272(5) 0.1441(3) 0.0597(15) Uani 1 1 d . . . . .
N5 N 0.3324(6) 0.5735(5) 0.3325(4) 0.0648(16) Uani 1 1 d . . . . .
H5 H 0.401297 0.620784 0.359967 0.078 Uiso 1 1 calc R U . . .
O1 O 0.3294(5) 0.4716(3) 0.3240(3) 0.0617(13) Uani 1 1 d . . . . .
O2 O 0.1334(5) 0.5282(4) 0.2592(3) 0.0583(12) Uani 1 1 d . . . . .
B1 B 0.1885(7) 0.1507(6) 0.7513(4) 0.0463(16) Uani 1 1 d . . . . .
C1 C -0.1404(7) 0.4028(6) 0.4432(4) 0.0587(17) Uani 1 1 d . . . . .
H1 H -0.067724 0.380957 0.467075 0.070 Uiso 1 1 calc R U . . .
C2 C -0.2433(8) 0.4033(7) 0.4742(5) 0.071(2) Uani 1 1 d . . . . .
H2 H -0.239627 0.382536 0.519213 0.085 Uiso 1 1 calc R U . . .
C3 C -0.3491(8) 0.4338(7) 0.4399(5) 0.074(2) Uani 1 1 d . . . . .
H3 H -0.419261 0.433800 0.460473 0.088 Uiso 1 1 calc R U . . .
C4 C -0.3522(8) 0.4642(7) 0.3757(6) 0.082(3) Uani 1 1 d . . . . .
H4 H -0.424794 0.486334 0.352127 0.098 Uiso 1 1 calc R U . . .
C5 C -0.2517(7) 0.4636(6) 0.3440(4) 0.0643(19) Uani 1 1 d . . . . .
H5A H -0.257140 0.483719 0.298704 0.077 Uiso 1 1 calc R U . . .
C6 C -0.1443(6) 0.4339(5) 0.3778(4) 0.0512(15) Uani 1 1 d . . . . .
C7 C -0.0300(6) 0.4379(5) 0.3467(4) 0.0498(15) Uani 1 1 d . . . . .
H7A H -0.024406 0.496564 0.323175 0.060 Uiso 1 1 calc R U . . .
H7B H 0.047891 0.453760 0.389253 0.060 Uiso 1 1 calc R U . . .
C8 C -0.0401(7) 0.2507(6) 0.3173(5) 0.0596(17) Uani 1 1 d . . . . .
H8A H -0.057417 0.190160 0.274365 0.071 Uiso 1 1 calc R U . . .
H8B H -0.113518 0.243708 0.338496 0.071 Uiso 1 1 calc R U . . .
C9 C 0.0769(8) 0.2519(7) 0.3743(5) 0.067(2) Uani 1 1 d . . . . .
H9A H 0.068567 0.184362 0.387118 0.080 Uiso 1 1 calc R U . . .
H9B H 0.087196 0.306110 0.420087 0.080 Uiso 1 1 calc R U . . .
C10 C 0.3095(7) 0.3232(5) 0.4116(4) 0.0506(15) Uani 1 1 d . . . . .
H10A H 0.291298 0.384843 0.441180 0.061 Uiso 1 1 calc R U . . .
H10B H 0.381910 0.347755 0.392573 0.061 Uiso 1 1 calc R U . . .
C11 C 0.3518(7) 0.2562(5) 0.4634(4) 0.0520(15) Uani 1 1 d . . . . .
C12 C 0.2953(8) 0.2433(6) 0.5198(4) 0.065(2) Uani 1 1 d . . . . .
H12 H 0.228851 0.277107 0.526442 0.079 Uiso 1 1 calc R U . . .
C13 C 0.3349(9) 0.1818(7) 0.5662(5) 0.077(2) Uani 1 1 d . . . . .
H13 H 0.296178 0.174129 0.604724 0.093 Uiso 1 1 calc R U . . .
C14 C 0.4303(9) 0.1316(7) 0.5568(5) 0.072(2) Uani 1 1 d . . . . .
H14 H 0.455578 0.087565 0.587687 0.086 Uiso 1 1 calc R U . . .
C15 C 0.4891(9) 0.1459(7) 0.5020(5) 0.074(2) Uani 1 1 d . . . . .
H15 H 0.556453 0.112907 0.496014 0.088 Uiso 1 1 calc R U . . .
C16 C 0.4506(8) 0.2074(6) 0.4565(4) 0.0624(18) Uani 1 1 d . . . . .
H16 H 0.492132 0.217001 0.419373 0.075 Uiso 1 1 calc R U . . .
C17 C 0.2088(8) 0.1783(6) 0.3012(5) 0.0639(19) Uani 1 1 d . . . . .
H17A H 0.123835 0.138365 0.268169 0.077 Uiso 1 1 calc R U . . .
H17B H 0.243726 0.135426 0.333710 0.077 Uiso 1 1 calc R U . . .
C18 C 0.2946(7) 0.2020(5) 0.2558(5) 0.0603(18) Uani 1 1 d . . . . .
H18A H 0.304281 0.136524 0.226086 0.072 Uiso 1 1 calc R U . . .
H18B H 0.380006 0.240278 0.289225 0.072 Uiso 1 1 calc R U . . .
C19 C 0.3533(7) 0.3255(5) 0.1837(4) 0.0529(15) Uani 1 1 d . . . . .
H19A H 0.419898 0.363655 0.230712 0.063 Uiso 1 1 calc R U . . .
H19B H 0.323092 0.377308 0.158401 0.063 Uiso 1 1 calc R U . . .
C20 C 0.4144(7) 0.2595(6) 0.1341(4) 0.0590(17) Uani 1 1 d . . . . .
C21 C 0.5023(8) 0.2066(6) 0.1637(5) 0.073(2) Uani 1 1 d . . . . .
H21 H 0.525981 0.211790 0.215842 0.087 Uiso 1 1 calc R U . . .
C22 C 0.5561(9) 0.1456(7) 0.1170(7) 0.094(3) Uani 1 1 d . . . . .
H22 H 0.613574 0.106660 0.136445 0.112 Uiso 1 1 calc R U . . .
C23 C 0.5240(11) 0.1431(9) 0.0413(7) 0.101(4) Uani 1 1 d . . . . .
H23 H 0.561590 0.102999 0.009497 0.121 Uiso 1 1 calc R U . . .
C24 C 0.4380(12) 0.1980(10) 0.0111(6) 0.103(4) Uani 1 1 d . . . . .
H24 H 0.418162 0.196714 -0.040364 0.124 Uiso 1 1 calc R U . . .
C25 C 0.3827(8) 0.2538(7) 0.0576(5) 0.075(2) Uani 1 1 d . . . . .
H25 H 0.321580 0.289514 0.037430 0.090 Uiso 1 1 calc R U . . .
C26 C 0.1467(8) 0.1990(6) 0.1386(4) 0.0642(19) Uani 1 1 d . . . . .
H26A H 0.089655 0.150235 0.155401 0.077 Uiso 1 1 calc R U . . .
H26B H 0.187810 0.158024 0.106155 0.077 Uiso 1 1 calc R U . . .
C27 C 0.0714(8) 0.2553(6) 0.0960(4) 0.0643(19) Uani 1 1 d . . . . .
H27A H 0.001588 0.205544 0.055201 0.077 Uiso 1 1 calc R U . . .
H27B H 0.126064 0.296538 0.073015 0.077 Uiso 1 1 calc R U . . .
C28 C -0.0097(7) 0.4148(5) 0.1089(4) 0.0543(16) Uani 1 1 d . . . . .
H28A H 0.073317 0.455309 0.108446 0.065 Uiso 1 1 calc R U . . .
H28B H -0.046757 0.461287 0.140512 0.065 Uiso 1 1 calc R U . . .
C29 C -0.0983(7) 0.3813(5) 0.0300(4) 0.0541(16) Uani 1 1 d . . . . .
C30 C -0.0489(7) 0.3672(5) -0.0309(4) 0.0576(17) Uani 1 1 d . . . . .
H30 H 0.040820 0.376082 -0.022628 0.069 Uiso 1 1 calc R U . . .
C31 C -0.1275(9) 0.3407(6) -0.1032(4) 0.066(2) Uani 1 1 d . . . . .
H31 H -0.091497 0.332107 -0.143865 0.079 Uiso 1 1 calc R U . . .
C32 C -0.2596(9) 0.3264(7) -0.1166(5) 0.077(2) Uani 1 1 d . . . . .
H32 H -0.313768 0.308976 -0.166285 0.092 Uiso 1 1 calc R U . . .
C33 C -0.3101(9) 0.3375(8) -0.0579(5) 0.080(2) Uani 1 1 d . . . . .
H33 H -0.400075 0.326253 -0.066394 0.096 Uiso 1 1 calc R U . . .
C34 C -0.2297(8) 0.3656(7) 0.0148(5) 0.068(2) Uani 1 1 d . . . . .
H34 H -0.266349 0.374148 0.055277 0.081 Uiso 1 1 calc R U . . .
C35 C -0.1030(7) 0.2692(6) 0.1535(4) 0.0633(18) Uani 1 1 d . . . . .
H35A H -0.174495 0.256464 0.107711 0.076 Uiso 1 1 calc R U . . .
H35B H -0.090699 0.201470 0.161877 0.076 Uiso 1 1 calc R U . . .
C36 C -0.1340(7) 0.3288(6) 0.2174(5) 0.068(2) Uani 1 1 d . . . . .
H36A H -0.216154 0.291746 0.221588 0.081 Uiso 1 1 calc R U . . .
H36B H -0.144230 0.396997 0.209213 0.081 Uiso 1 1 calc R U . . .
C37 C 0.2293(6) 0.5999(5) 0.2984(3) 0.0459(14) Uani 1 1 d . . . . .
C38 C 0.2336(9) 0.7156(7) 0.3118(5) 0.079(2) Uani 1 1 d . . . . .
H38A H 0.226134 0.735614 0.264624 0.119 Uiso 1 1 calc R U . . .
H38B H 0.314850 0.754795 0.348006 0.119 Uiso 1 1 calc R U . . .
H38C H 0.162575 0.730552 0.331244 0.119 Uiso 1 1 calc R U . . .
C39 C 0.1089(7) 0.1011(5) 0.8037(4) 0.0492(15) Uani 1 1 d . . . . .
C40 C -0.0111(8) 0.1159(6) 0.8068(5) 0.068(2) Uani 1 1 d . . . . .
H40 H -0.055874 0.144449 0.769760 0.081 Uiso 1 1 calc R U . . .
C41 C -0.0705(9) 0.0926(6) 0.8593(6) 0.077(2) Uani 1 1 d . . . . .
H41 H -0.152970 0.104747 0.857857 0.093 Uiso 1 1 calc R U . . .
C42 C -0.0082(10) 0.0515(6) 0.9137(5) 0.074(2) Uani 1 1 d . . . . .
H42 H -0.045748 0.037338 0.951486 0.089 Uiso 1 1 calc R U . . .
C43 C 0.1126(9) 0.0302(6) 0.9129(4) 0.070(2) Uani 1 1 d . . . . .
H43 H 0.156089 0.000369 0.949440 0.084 Uiso 1 1 calc R U . . .
C44 C 0.1661(7) 0.0538(5) 0.8579(4) 0.0544(16) Uani 1 1 d . . . . .
H44 H 0.245729 0.037105 0.856798 0.065 Uiso 1 1 calc R U . . .
C45 C 0.2880(6) 0.0804(5) 0.7323(3) 0.0473(14) Uani 1 1 d . . . . .
C46 C 0.4107(7) 0.0986(6) 0.7757(4) 0.0644(19) Uani 1 1 d . . . . .
H46 H 0.438120 0.156882 0.817585 0.077 Uiso 1 1 calc R U . . .
C47 C 0.5000(9) 0.0406(8) 0.7650(5) 0.085(3) Uani 1 1 d . . . . .
H47 H 0.583454 0.057964 0.798713 0.102 Uiso 1 1 calc R U . . .
C48 C 0.4632(9) -0.0427(7) 0.7038(4) 0.077(2) Uani 1 1 d . . . . .
H48 H 0.522583 -0.082658 0.693583 0.092 Uiso 1 1 calc R U . . .
C49 C 0.3419(8) -0.0679(6) 0.6578(4) 0.0627(19) Uani 1 1 d . . . . .
H49 H 0.315727 -0.126642 0.616219 0.075 Uiso 1 1 calc R U . . .
C50 C 0.2555(7) -0.0075(5) 0.6716(4) 0.0552(16) Uani 1 1 d . . . . .
H50 H 0.171287 -0.026436 0.638721 0.066 Uiso 1 1 calc R U . . .
C51 C 0.0864(6) 0.1588(5) 0.6757(3) 0.0490(15) Uani 1 1 d . . . . .
C52 C -0.0120(8) 0.0734(6) 0.6295(5) 0.069(2) Uani 1 1 d . . . . .
H52 H -0.023734 0.010456 0.644335 0.083 Uiso 1 1 calc R U . . .
C53 C -0.0929(10) 0.0796(8) 0.5622(5) 0.091(3) Uani 1 1 d . . . . .
H53 H -0.155242 0.019749 0.531345 0.109 Uiso 1 1 calc R U . . .
C54 C -0.0839(10) 0.1696(9) 0.5402(5) 0.090(3) Uani 1 1 d . . . . .
H54 H -0.139015 0.172890 0.494622 0.108 Uiso 1 1 calc R U . . .
C55 C 0.0070(8) 0.2553(7) 0.5857(4) 0.071(2) Uani 1 1 d . . . . .
H55 H 0.012551 0.319290 0.572114 0.085 Uiso 1 1 calc R U . . .
C56 C 0.0905(7) 0.2498(6) 0.6510(4) 0.0584(17) Uani 1 1 d . . . . .
H56 H 0.153364 0.310280 0.680289 0.070 Uiso 1 1 calc R U . . .
C57 C 0.2693(6) 0.2675(5) 0.8009(3) 0.0473(14) Uani 1 1 d . . . . .
C58 C 0.3639(7) 0.3243(6) 0.7775(4) 0.0619(18) Uani 1 1 d . . . . .
H58 H 0.381246 0.293588 0.732656 0.074 Uiso 1 1 calc R U . . .
C59 C 0.4332(9) 0.4236(7) 0.8173(5) 0.073(2) Uani 1 1 d . . . . .
H59 H 0.494524 0.459937 0.798646 0.088 Uiso 1 1 calc R U . . .
C60 C 0.4134(10) 0.4695(7) 0.8834(5) 0.083(3) Uani 1 1 d . . . . .
H60 H 0.461579 0.536757 0.911445 0.100 Uiso 1 1 calc R U . . .
C61 C 0.3220(11) 0.4155(7) 0.9080(5) 0.087(3) Uani 1 1 d . . . . .
H61 H 0.306541 0.445906 0.953487 0.105 Uiso 1 1 calc R U . . .
C62 C 0.2524(9) 0.3175(6) 0.8673(4) 0.070(2) Uani 1 1 d . . . . .
H62 H 0.189810 0.282698 0.885953 0.084 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 2.019(5) . ?
Co1 O2 2.081(5) . ?
Co1 N3 2.226(5) . ?
Co1 N1 2.226(6) . ?
Co1 N4 2.331(6) . ?
Co1 N2 2.374(5) . ?
N1 C8 1.454(9) . ?
N1 C7 1.478(9) . ?
N1 C36 1.562(10) . ?
N2 C17 1.447(9) . ?
N2 C10 1.484(9) . ?
N2 C9 1.535(9) . ?
N3 C26 1.445(10) . ?
N3 C19 1.490(8) . ?
N3 C18 1.541(9) . ?
N4 C35 1.468(10) . ?
N4 C28 1.509(8) . ?
N4 C27 1.524(9) . ?
N5 C37 1.316(9) . ?
N5 O1 1.351(8) . ?
O2 C37 1.266(8) . ?
B1 C45 1.631(9) . ?
B1 C51 1.642(9) . ?
B1 C57 1.646(10) . ?
B1 C39 1.648(10) . ?
C1 C6 1.390(10) . ?
C1 C2 1.404(10) . ?
C2 C3 1.371(12) . ?
C3 C4 1.364(13) . ?
C4 C5 1.387(12) . ?
C5 C6 1.375(10) . ?
C6 C7 1.517(9) . ?
C8 C9 1.473(11) . ?
C10 C11 1.520(9) . ?
C11 C16 1.389(10) . ?
C11 C12 1.393(9) . ?
C12 C13 1.381(11) . ?
C13 C14 1.376(12) . ?
C14 C15 1.386(11) . ?
C15 C16 1.367(11) . ?
C17 C18 1.467(11) . ?
C19 C20 1.524(9) . ?
C20 C21 1.386(12) . ?
C20 C25 1.399(11) . ?
C21 C22 1.400(12) . ?
C22 C23 1.393(17) . ?
C23 C24 1.394(17) . ?
C24 C25 1.370(14) . ?
C26 C27 1.442(11) . ?
C28 C29 1.517(10) . ?
C29 C34 1.383(11) . ?
C29 C30 1.390(10) . ?
C30 C31 1.380(11) . ?
C31 C32 1.394(12) . ?
C32 C33 1.361(13) . ?
C33 C34 1.393(12) . ?
C35 C36 1.467(11) . ?
C37 C38 1.528(11) . ?
C39 C40 1.389(10) . ?
C39 C44 1.406(9) . ?
C40 C41 1.382(11) . ?
C41 C42 1.373(13) . ?
C42 C43 1.417(13) . ?
C43 C44 1.387(10) . ?
C45 C46 1.363(10) . ?
C45 C50 1.410(9) . ?
C46 C47 1.390(11) . ?
C47 C48 1.373(12) . ?
C48 C49 1.360(12) . ?
C49 C50 1.398(10) . ?
C51 C56 1.406(10) . ?
C51 C52 1.415(11) . ?
C52 C53 1.406(12) . ?
C53 C54 1.364(15) . ?
C54 C55 1.376(14) . ?
C55 C56 1.387(10) . ?
C57 C62 1.381(10) . ?
C57 C58 1.406(10) . ?
C58 C59 1.390(11) . ?
C59 C60 1.374(13) . ?
C60 C61 1.376(14) . ?
C61 C62 1.382(12) . ?

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 76.84(19) . . ?
O1 Co1 N3 92.3(2) . . ?
O2 Co1 N3 134.3(2) . . ?
O1 Co1 N1 131.6(2) . . ?
O2 Co1 N1 90.5(2) . . ?
N3 Co1 N1 126.4(2) . . ?
O1 Co1 N4 142.9(2) . . ?
O2 Co1 N4 85.2(2) . . ?
N3 Co1 N4 77.3(2) . . ?
N1 Co1 N4 80.0(2) . . ?
O1 Co1 N2 86.0(2) . . ?
O2 Co1 N2 142.8(2) . . ?
N3 Co1 N2 78.3(2) . . ?
N1 Co1 N2 76.5(2) . . ?
N4 Co1 N2 125.2(2) . . ?
C8 N1 C7 114.3(6) . . ?
C8 N1 C36 109.6(6) . . ?
C7 N1 C36 109.7(5) . . ?
C8 N1 Co1 110.9(4) . . ?
C7 N1 Co1 106.5(4) . . ?
C36 N1 Co1 105.5(4) . . ?
C17 N2 C10 113.2(5) . . ?
C17 N2 C9 110.1(6) . . ?
C10 N2 C9 109.3(5) . . ?
C17 N2 Co1 104.8(4) . . ?
C10 N2 Co1 112.0(4) . . ?
C9 N2 Co1 107.1(4) . . ?
C26 N3 C19 113.6(6) . . ?
C26 N3 C18 108.5(6) . . ?
C19 N3 C18 109.2(5) . . ?
C26 N3 Co1 109.1(4) . . ?
C19 N3 Co1 108.5(4) . . ?
C18 N3 Co1 107.7(4) . . ?
C35 N4 C28 112.0(6) . . ?
C35 N4 C27 110.2(6) . . ?
C28 N4 C27 109.0(5) . . ?
C35 N4 Co1 104.5(4) . . ?
C28 N4 Co1 114.0(4) . . ?
C27 N4 Co1 106.8(4) . . ?
C37 N5 O1 118.1(6) . . ?
N5 O1 Co1 112.8(4) . . ?
C37 O2 Co1 114.0(4) . . ?
C45 B1 C51 112.3(5) . . ?
C45 B1 C57 109.4(6) . . ?
C51 B1 C57 109.7(5) . . ?
C45 B1 C39 109.6(5) . . ?
C51 B1 C39 109.1(6) . . ?
C57 B1 C39 106.6(5) . . ?
C6 C1 C2 120.4(7) . . ?
C3 C2 C1 120.2(8) . . ?
C4 C3 C2 119.0(7) . . ?
C3 C4 C5 121.6(8) . . ?
C6 C5 C4 120.4(8) . . ?
C5 C6 C1 118.4(6) . . ?
C5 C6 C7 121.6(6) . . ?
C1 C6 C7 120.0(6) . . ?
N1 C7 C6 117.9(6) . . ?
N1 C8 C9 111.1(6) . . ?
C8 C9 N2 111.4(6) . . ?
N2 C10 C11 116.1(6) . . ?
C16 C11 C12 118.0(6) . . ?
C16 C11 C10 120.4(6) . . ?
C12 C11 C10 121.6(6) . . ?
C13 C12 C11 120.6(7) . . ?
C12 C13 C14 120.4(7) . . ?
C13 C14 C15 119.4(7) . . ?
C16 C15 C14 120.2(7) . . ?
C15 C16 C11 121.3(7) . . ?
N2 C17 C18 110.2(6) . . ?
C17 C18 N3 112.1(6) . . ?
N3 C19 C20 115.2(5) . . ?
C21 C20 C25 119.6(7) . . ?
C21 C20 C19 120.9(7) . . ?
C25 C20 C19 119.5(7) . . ?
C20 C21 C22 120.0(9) . . ?
C23 C22 C21 118.8(11) . . ?
C24 C23 C22 121.7(9) . . ?
C25 C24 C23 118.3(10) . . ?
C24 C25 C20 121.5(10) . . ?
N3 C26 C27 112.1(6) . . ?
C26 C27 N4 112.0(6) . . ?
N4 C28 C29 114.7(6) . . ?
C34 C29 C30 117.0(7) . . ?
C34 C29 C28 122.4(7) . . ?
C30 C29 C28 120.5(7) . . ?
C31 C30 C29 121.4(7) . . ?
C30 C31 C32 120.2(7) . . ?
C33 C32 C31 119.3(8) . . ?
C32 C33 C34 120.0(8) . . ?
C29 C34 C33 122.1(7) . . ?
C36 C35 N4 109.5(7) . . ?
C35 C36 N1 111.4(6) . . ?
O2 C37 N5 118.0(6) . . ?
O2 C37 C38 125.1(6) . . ?
N5 C37 C38 116.8(6) . . ?
C40 C39 C44 113.9(6) . . ?
C40 C39 B1 123.6(6) . . ?
C44 C39 B1 121.8(6) . . ?
C41 C40 C39 125.3(8) . . ?
C42 C41 C40 118.8(8) . . ?
C41 C42 C43 119.5(7) . . ?
C44 C43 C42 118.9(7) . . ?
C43 C44 C39 123.5(7) . . ?
C46 C45 C50 112.8(6) . . ?
C46 C45 B1 123.1(6) . . ?
C50 C45 B1 124.1(6) . . ?
C45 C46 C47 126.8(7) . . ?
C48 C47 C46 117.5(8) . . ?
C49 C48 C47 120.0(7) . . ?
C48 C49 C50 120.0(7) . . ?
C49 C50 C45 122.9(7) . . ?
C56 C51 C52 114.6(6) . . ?
C56 C51 B1 123.1(6) . . ?
C52 C51 B1 122.3(6) . . ?
C53 C52 C51 121.5(8) . . ?
C54 C53 C52 121.5(9) . . ?
C53 C54 C55 118.4(8) . . ?
C54 C55 C56 120.9(8) . . ?
C55 C56 C51 122.9(8) . . ?
C62 C57 C58 114.7(7) . . ?
C62 C57 B1 124.4(6) . . ?
C58 C57 B1 120.9(6) . . ?
C59 C58 C57 122.6(8) . . ?
C60 C59 C58 120.4(8) . . ?
C59 C60 C61 118.2(8) . . ?
C60 C61 C62 120.8(8) . . ?
C61 C62 C57 123.3(8) . . ?

_refine_diff_density_max         1.437
_refine_diff_density_min         -1.541
_refine_diff_density_rms         0.090



####################################################################### 
# 
# 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_CoL(dhbq)
_database_code_depnum_ccdc_archive 'CCDC 2450170'
loop_
_audit_author_name
_audit_author_address
'Lei Chen'
;Jiangsu University of Science and Technology
China
;
_audit_update_record             
;
2025-05-12 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H56 Cl0 Co N4 O7'
_chemical_formula_weight         811.85

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3618(9)
_cell_length_b                   11.5594(8)
_cell_length_c                   18.3520(16)
_cell_angle_alpha                94.555(6)
_cell_angle_beta                 90.894(7)
_cell_angle_gamma                109.837(6)
_cell_volume                     2059.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1934
_cell_measurement_theta_min      2.510
_cell_measurement_theta_max      17.911

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             862
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.472
_shelx_estimated_absorpt_T_min   0.928
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.925
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25092
_diffrn_reflns_av_unetI/netI     0.1617
_diffrn_reflns_av_R_equivalents  0.1089
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.114
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_full        24.994
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7226
_reflns_number_gt                3272
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1146P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7226
_refine_ls_number_parameters     512
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2247
_refine_ls_wR_factor_gt          0.1953
_refine_ls_goodness_of_fit_ref   0.877
_refine_ls_restrained_S_all      0.877
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.73442(8) 0.85576(7) 0.75262(4) 0.0375(3) Uani 1 1 d . . . . .
N1 N 0.9008(6) 0.8290(4) 0.6821(3) 0.0550(15) Uani 1 1 d . . . . .
N2 N 0.8674(5) 0.8071(4) 0.8355(3) 0.0519(14) Uani 1 1 d . . . . .
N3 N 0.5764(5) 0.7118(4) 0.8102(3) 0.0502(14) Uani 1 1 d . . . . .
N4 N 0.6125(5) 0.7311(4) 0.6554(3) 0.0530(15) Uani 1 1 d . . . . .
C1 C 0.4270(7) 0.7162(6) 0.5567(4) 0.0518(17) Uani 1 1 d . . . . .
C2 C 0.4661(8) 0.7132(7) 0.4858(4) 0.067(2) Uani 1 1 d . . . . .
H2 H 0.557747 0.752674 0.476221 0.080 Uiso 1 1 calc R U . . .
C3 C 0.3739(13) 0.6532(9) 0.4280(5) 0.092(3) Uani 1 1 d . . . . .
H3 H 0.402830 0.651352 0.380296 0.111 Uiso 1 1 calc R U . . .
C4 C 0.2378(13) 0.5964(9) 0.4432(7) 0.105(4) Uani 1 1 d . . . . .
H4 H 0.173049 0.557475 0.405369 0.126 Uiso 1 1 calc R U . . .
C5 C 0.1987(10) 0.5975(8) 0.5137(7) 0.099(3) Uani 1 1 d . . . . .
H5 H 0.107611 0.555878 0.523404 0.119 Uiso 1 1 calc R U . . .
C6 C 0.2888(8) 0.6577(7) 0.5705(5) 0.075(2) Uani 1 1 d . . . . .
H6 H 0.258717 0.659920 0.617882 0.090 Uiso 1 1 calc R U . . .
C7 C 0.5248(6) 0.7915(5) 0.6186(3) 0.0434(15) Uani 1 1 d . . . . .
H7A H 0.585198 0.866094 0.599838 0.052 Uiso 1 1 calc R U . . .
H7B H 0.471325 0.816583 0.655598 0.052 Uiso 1 1 calc R U . . .
C8 C 0.5392(9) 0.6135(6) 0.6802(4) 0.076(2) Uani 1 1 d . U . . .
H8A H 0.601775 0.569310 0.688735 0.092 Uiso 1 1 calc R U . . .
H8B H 0.469884 0.564690 0.643295 0.092 Uiso 1 1 calc R U . . .
C9 C 0.4744(7) 0.6325(6) 0.7477(5) 0.090(3) Uani 1 1 d . U . . .
H9A H 0.424284 0.552658 0.764432 0.108 Uiso 1 1 calc R U . . .
H9B H 0.408270 0.672405 0.737417 0.108 Uiso 1 1 calc R U . . .
C10 C 0.5037(6) 0.7698(5) 0.8640(3) 0.0464(16) Uani 1 1 d . . . . .
H10A H 0.458282 0.815372 0.837267 0.056 Uiso 1 1 calc R U . . .
H10B H 0.572380 0.829288 0.897330 0.056 Uiso 1 1 calc R U . . .
C11 C 0.3988(8) 0.6843(6) 0.9089(4) 0.0545(18) Uani 1 1 d . . . . .
C12 C 0.2636(8) 0.6275(7) 0.8822(4) 0.068(2) Uani 1 1 d . . . . .
H12 H 0.239500 0.640583 0.835262 0.081 Uiso 1 1 calc R U . . .
C13 C 0.1657(10) 0.5536(8) 0.9226(6) 0.091(3) Uani 1 1 d . . . . .
H13 H 0.076788 0.514917 0.902833 0.109 Uiso 1 1 calc R U . . .
C14 C 0.1972(12) 0.5363(9) 0.9910(8) 0.110(4) Uani 1 1 d . . . . .
H14 H 0.129075 0.486138 1.018262 0.132 Uiso 1 1 calc R U . . .
C15 C 0.3289(13) 0.5915(10) 1.0221(5) 0.106(4) Uani 1 1 d . . . . .
H15 H 0.349528 0.579347 1.069787 0.128 Uiso 1 1 calc R U . . .
C16 C 0.4305(9) 0.6661(8) 0.9796(5) 0.081(2) Uani 1 1 d . . . . .
H16 H 0.519682 0.703614 0.999240 0.097 Uiso 1 1 calc R U . . .
C17 C 0.6433(8) 0.6352(7) 0.8432(4) 0.072(2) Uani 1 1 d . U . . .
H17A H 0.582198 0.584092 0.876535 0.087 Uiso 1 1 calc R U . . .
H17B H 0.663573 0.581282 0.805295 0.087 Uiso 1 1 calc R U . . .
C18 C 0.7667(9) 0.7104(6) 0.8817(4) 0.088(3) Uani 1 1 d . U . . .
H18A H 0.813650 0.657512 0.899216 0.106 Uiso 1 1 calc R U . . .
H18B H 0.743777 0.753863 0.924160 0.106 Uiso 1 1 calc R U . . .
C19 C 0.9469(6) 0.9180(5) 0.8856(3) 0.0464(16) Uani 1 1 d . . . . .
H19A H 0.883007 0.940140 0.917077 0.056 Uiso 1 1 calc R U . . .
H19B H 0.987213 0.986251 0.856121 0.056 Uiso 1 1 calc R U . . .
C20 C 1.0602(7) 0.9046(6) 0.9336(4) 0.0492(17) Uani 1 1 d . . . . .
C21 C 1.0315(8) 0.8371(6) 0.9938(4) 0.062(2) Uani 1 1 d . . . . .
H21 H 0.940739 0.796903 1.004733 0.074 Uiso 1 1 calc R U . . .
C22 C 1.1368(11) 0.8289(8) 1.0380(4) 0.080(3) Uani 1 1 d . . . . .
H22 H 1.116088 0.781539 1.077708 0.096 Uiso 1 1 calc R U . . .
C23 C 1.2694(12) 0.8888(10) 1.0241(6) 0.097(3) Uani 1 1 d . . . . .
H23 H 1.339562 0.885151 1.055116 0.116 Uiso 1 1 calc R U . . .
C24 C 1.2994(9) 0.9543(9) 0.9647(6) 0.092(3) Uani 1 1 d . . . . .
H24 H 1.390548 0.993315 0.953901 0.111 Uiso 1 1 calc R U . . .
C25 C 1.1942(8) 0.9632(7) 0.9198(4) 0.071(2) Uani 1 1 d . . . . .
H25 H 1.215827 1.009894 0.879872 0.086 Uiso 1 1 calc R U . . .
C26 C 1.0854(7) 0.9375(6) 0.5951(4) 0.0546(18) Uani 1 1 d . . . . .
C27 C 1.2186(8) 0.9899(6) 0.6227(4) 0.067(2) Uani 1 1 d . . . . .
H27 H 1.235657 1.024934 0.670776 0.080 Uiso 1 1 calc R U . . .
C28 C 1.3264(9) 0.9911(8) 0.5801(6) 0.086(3) Uani 1 1 d . . . . .
H28 H 1.415751 1.027808 0.599609 0.103 Uiso 1 1 calc R U . . .
C29 C 1.3052(10) 0.9400(8) 0.5102(6) 0.084(3) Uani 1 1 d . . . . .
H29 H 1.379450 0.939640 0.482517 0.101 Uiso 1 1 calc R U . . .
C30 C 1.1731(11) 0.8883(7) 0.4800(5) 0.078(2) Uani 1 1 d . . . . .
H30 H 1.157217 0.854710 0.431612 0.094 Uiso 1 1 calc R U . . .
C31 C 1.0646(8) 0.8877(7) 0.5236(4) 0.065(2) Uani 1 1 d . . . . .
H31 H 0.975239 0.852604 0.503805 0.078 Uiso 1 1 calc R U . . .
C32 C 0.9507(8) 0.7486(7) 0.7987(4) 0.077(2) Uani 1 1 d . . . . .
H32A H 0.895704 0.664649 0.781029 0.092 Uiso 1 1 calc R U . . .
H32B H 1.022703 0.745502 0.832107 0.092 Uiso 1 1 calc R U . . .
C33 C 1.0105(7) 0.8166(7) 0.7383(5) 0.080(3) Uani 1 1 d . . . . .
H33A H 1.066780 0.775633 0.712918 0.096 Uiso 1 1 calc R U . . .
H33B H 1.070091 0.898490 0.756969 0.096 Uiso 1 1 calc R U . . .
C34 C 0.8474(8) 0.7148(7) 0.6381(5) 0.078(2) Uani 1 1 d . U . . .
H34A H 0.828828 0.646337 0.668329 0.094 Uiso 1 1 calc R U . . .
H34B H 0.913077 0.707850 0.602419 0.094 Uiso 1 1 calc R U . . .
C35 C 0.7222(9) 0.7125(8) 0.6016(4) 0.086(3) Uani 1 1 d . U . . .
H35A H 0.682168 0.633901 0.572556 0.103 Uiso 1 1 calc R U . . .
H35B H 0.744245 0.776933 0.568327 0.103 Uiso 1 1 calc R U . . .
C36 C 0.6384(6) 1.0630(5) 0.7624(3) 0.0390(15) Uani 1 1 d . . . . .
C37 C 0.7914(6) 1.1186(5) 0.7638(3) 0.0411(15) Uani 1 1 d . . . . .
C38 C 0.8520(7) 1.2456(5) 0.7644(4) 0.0545(18) Uani 1 1 d . . . . .
H38 H 0.947211 1.279877 0.764569 0.065 Uiso 1 1 calc R U . . .
C39 C 0.6165(7) 1.2647(6) 0.7679(4) 0.0552(18) Uani 1 1 d . . . . .
C40 C 0.5563(6) 1.1363(5) 0.7659(3) 0.0508(17) Uani 1 1 d . . . . .
H40 H 0.461450 1.100042 0.766992 0.061 Uiso 1 1 calc R U . . .
C41 C 0.9666(6) 0.9399(6) 0.6418(3) 0.0485(17) Uani 1 1 d . . . . .
H41A H 0.999296 1.011513 0.677286 0.058 Uiso 1 1 calc R U . . .
H41B H 0.896566 0.951476 0.610455 0.058 Uiso 1 1 calc R U . . .
C42 C 0.7747(7) 1.3233(6) 0.7646(4) 0.0577(19) Uani 1 1 d . . . . .
C44 C 0.2496(11) 0.2823(10) 0.8521(6) 0.123(4) Uani 1 1 d . . . . .
H44A H 0.288374 0.245915 0.887898 0.184 Uiso 1 1 calc R U . . .
H44B H 0.151961 0.257279 0.856607 0.184 Uiso 1 1 calc R U . . .
H44C H 0.288907 0.370655 0.859810 0.184 Uiso 1 1 calc R U . . .
C45 C 0.1898(18) 0.3104(10) 0.6160(7) 0.200(8) Uani 1 1 d . . . . .
H45A H 0.176713 0.360920 0.579509 0.301 Uiso 1 1 calc R U . . .
H45B H 0.112474 0.235057 0.613820 0.301 Uiso 1 1 calc R U . . .
H45C H 0.271924 0.291683 0.607233 0.301 Uiso 1 1 calc R U . . .
O1 O 0.8544(4) 1.0411(3) 0.7652(2) 0.0483(11) Uani 1 1 d . . . . .
O2 O 0.5916(4) 0.9445(3) 0.7569(2) 0.0493(11) Uani 1 1 d . . . . .
O3 O 0.5510(5) 1.3367(4) 0.7709(3) 0.0813(16) Uani 1 1 d . . . . .
O4 O 0.8213(5) 1.4372(4) 0.7637(3) 0.0920(19) Uani 1 1 d . . . . .
O5 O 0.2773(6) 0.2440(7) 0.7836(4) 0.117(2) Uani 1 1 d . . . . .
H5A H 0.360382 0.271202 0.778323 0.175 Uiso 1 1 calc R U . . .
O6 O 0.2006(10) 0.3680(8) 0.6789(4) 0.140(3) Uani 1 1 d . . . . .
H6A H 0.214314 0.325798 0.709981 0.210 Uiso 1 1 calc R U . . .
O8 O 0.0818(8) 0.5470(5) 0.7096(5) 0.118(2) Uani 1 1 d G . . . .
H8C H 0.112019 0.489036 0.696750 0.178 Uiso 1 1 d G U . . .
H8D H 0.007219 0.511697 0.729913 0.178 Uiso 1 1 d G 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 2.066(4) . ?
Co1 O1 2.072(4) . ?
Co1 N3 2.248(5) . ?
Co1 N1 2.260(5) . ?
Co1 N2 2.264(5) . ?
Co1 N4 2.267(5) . ?
N1 C34 1.422(8) . ?
N1 C41 1.494(7) . ?
N1 C33 1.573(9) . ?
N2 C32 1.415(8) . ?
N2 C19 1.496(7) . ?
N2 C18 1.563(9) . ?
N3 C17 1.455(8) . ?
N3 C10 1.501(7) . ?
N3 C9 1.553(9) . ?
N4 C8 1.429(8) . ?
N4 C7 1.502(7) . ?
N4 C35 1.575(9) . ?
C1 C2 1.369(9) . ?
C1 C6 1.397(10) . ?
C1 C7 1.512(8) . ?
C2 C3 1.387(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.362(11) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.455(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.505(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.383(10) . ?
C11 C12 1.393(10) . ?
C12 C13 1.359(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.338(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.406(12) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.418(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.513(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C25 1.360(9) . ?
C20 C21 1.382(9) . ?
C21 C22 1.382(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.351(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.357(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.393(10) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.373(9) . ?
C26 C27 1.374(10) . ?
C26 C41 1.518(8) . ?
C27 C28 1.370(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.350(11) . ?
C28 H28 0.9300 . ?
C29 C30 1.381(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(10) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.435(10) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.441(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 O2 1.283(6) . ?
C36 C40 1.388(8) . ?
C36 C37 1.493(8) . ?
C37 O1 1.277(6) . ?
C37 C38 1.386(8) . ?
C38 C42 1.391(8) . ?
C38 H38 0.9300 . ?
C39 O3 1.239(7) . ?
C39 C40 1.399(8) . ?
C39 C42 1.550(9) . ?
C40 H40 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 O4 1.242(7) . ?
C44 O5 1.367(9) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 O6 1.269(10) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
O5 H5A 0.8200 . ?
O6 H6A 0.8200 . ?
O8 H8C 0.8501 . ?
O8 H8D 0.8499 . ?

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 76.64(15) . . ?
O2 Co1 N3 84.02(17) . . ?
O1 Co1 N3 141.19(18) . . ?
O2 Co1 N1 141.40(19) . . ?
O1 Co1 N1 86.27(17) . . ?
N3 Co1 N1 127.32(18) . . ?
O2 Co1 N2 135.65(18) . . ?
O1 Co1 N2 92.30(17) . . ?
N3 Co1 N2 78.5(2) . . ?
N1 Co1 N2 78.5(2) . . ?
O2 Co1 N4 89.00(18) . . ?
O1 Co1 N4 132.47(17) . . ?
N3 Co1 N4 79.54(19) . . ?
N1 Co1 N4 77.4(2) . . ?
N2 Co1 N4 126.44(17) . . ?
C34 N1 C41 115.6(6) . . ?
C34 N1 C33 107.4(5) . . ?
C41 N1 C33 108.5(5) . . ?
C34 N1 Co1 109.4(4) . . ?
C41 N1 Co1 110.9(3) . . ?
C33 N1 Co1 104.3(4) . . ?
C32 N2 C19 113.6(5) . . ?
C32 N2 C18 107.5(6) . . ?
C19 N2 C18 108.7(5) . . ?
C32 N2 Co1 109.5(4) . . ?
C19 N2 Co1 111.1(3) . . ?
C18 N2 Co1 106.1(4) . . ?
C17 N3 C10 113.5(5) . . ?
C17 N3 C9 108.9(5) . . ?
C10 N3 C9 110.3(5) . . ?
C17 N3 Co1 108.4(4) . . ?
C10 N3 Co1 111.2(3) . . ?
C9 N3 Co1 104.1(4) . . ?
C8 N4 C7 114.9(6) . . ?
C8 N4 C35 107.3(5) . . ?
C7 N4 C35 110.1(5) . . ?
C8 N4 Co1 108.0(4) . . ?
C7 N4 Co1 110.4(3) . . ?
C35 N4 Co1 105.8(4) . . ?
C2 C1 C6 118.4(7) . . ?
C2 C1 C7 122.0(7) . . ?
C6 C1 C7 119.2(6) . . ?
C1 C2 C3 122.3(8) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C4 C3 C2 118.1(9) . . ?
C4 C3 H3 121.0 . . ?
C2 C3 H3 121.0 . . ?
C5 C4 C3 119.8(10) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C6 C5 C4 122.1(10) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C1 119.2(9) . . ?
C5 C6 H6 120.4 . . ?
C1 C6 H6 120.4 . . ?
N4 C7 C1 117.3(5) . . ?
N4 C7 H7A 108.0 . . ?
C1 C7 H7A 108.0 . . ?
N4 C7 H7B 108.0 . . ?
C1 C7 H7B 108.0 . . ?
H7A C7 H7B 107.2 . . ?
N4 C8 C9 108.7(6) . . ?
N4 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
N4 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C8 C9 N3 114.2(6) . . ?
C8 C9 H9A 108.7 . . ?
N3 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
N3 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
N3 C10 C11 116.9(5) . . ?
N3 C10 H10A 108.1 . . ?
C11 C10 H10A 108.1 . . ?
N3 C10 H10B 108.1 . . ?
C11 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
C16 C11 C12 117.7(7) . . ?
C16 C11 C10 121.5(7) . . ?
C12 C11 C10 120.7(7) . . ?
C13 C12 C11 121.9(8) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C12 120.0(10) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 121.6(10) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 118.2(9) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C11 C16 C15 120.6(9) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 N3 110.2(6) . . ?
C18 C17 H17A 109.6 . . ?
N3 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
N3 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C17 C18 N2 114.4(6) . . ?
C17 C18 H18A 108.7 . . ?
N2 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
N2 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
N2 C19 C20 116.3(5) . . ?
N2 C19 H19A 108.2 . . ?
C20 C19 H19A 108.2 . . ?
N2 C19 H19B 108.2 . . ?
C20 C19 H19B 108.2 . . ?
H19A C19 H19B 107.4 . . ?
C25 C20 C21 118.1(7) . . ?
C25 C20 C19 120.4(7) . . ?
C21 C20 C19 121.5(6) . . ?
C20 C21 C22 120.5(8) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 120.8(9) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.5(9) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C23 C24 C25 120.2(9) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 121.0(8) . . ?
C20 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C31 C26 C27 117.8(7) . . ?
C31 C26 C41 121.6(7) . . ?
C27 C26 C41 120.5(7) . . ?
C28 C27 C26 120.7(8) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 121.2(9) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 119.9(8) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C29 C30 C31 118.5(8) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C26 C31 C30 121.9(8) . . ?
C26 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
N2 C32 C33 109.3(6) . . ?
N2 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
N2 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
C32 C33 N1 113.3(6) . . ?
C32 C33 H33A 108.9 . . ?
N1 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
N1 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
N1 C34 C35 107.4(6) . . ?
N1 C34 H34A 110.2 . . ?
C35 C34 H34A 110.2 . . ?
N1 C34 H34B 110.2 . . ?
C35 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
C34 C35 N4 113.7(6) . . ?
C34 C35 H35A 108.8 . . ?
N4 C35 H35A 108.8 . . ?
C34 C35 H35B 108.8 . . ?
N4 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
O2 C36 C40 124.0(5) . . ?
O2 C36 C37 114.7(5) . . ?
C40 C36 C37 121.3(5) . . ?
O1 C37 C38 126.0(6) . . ?
O1 C37 C36 114.8(5) . . ?
C38 C37 C36 119.2(5) . . ?
C37 C38 C42 122.0(6) . . ?
C37 C38 H38 119.0 . . ?
C42 C38 H38 119.0 . . ?
O3 C39 C40 124.1(7) . . ?
O3 C39 C42 116.6(6) . . ?
C40 C39 C42 119.3(6) . . ?
C36 C40 C39 119.9(6) . . ?
C36 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
N1 C41 C26 116.7(5) . . ?
N1 C41 H41A 108.1 . . ?
C26 C41 H41A 108.1 . . ?
N1 C41 H41B 108.1 . . ?
C26 C41 H41B 108.1 . . ?
H41A C41 H41B 107.3 . . ?
O4 C42 C38 125.7(6) . . ?
O4 C42 C39 116.2(6) . . ?
C38 C42 C39 118.1(5) . . ?
O5 C44 H44A 109.5 . . ?
O5 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O5 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O6 C45 H45A 109.5 . . ?
O6 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O6 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C37 O1 Co1 116.7(4) . . ?
C36 O2 Co1 116.9(4) . . ?
C44 O5 H5A 109.5 . . ?
C45 O6 H6A 109.5 . . ?
H8C O8 H8D 104.5 . . ?

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
C6 C1 C2 C3 -0.7(10) . . . . ?
C7 C1 C2 C3 -174.1(6) . . . . ?
C1 C2 C3 C4 0.8(11) . . . . ?
C2 C3 C4 C5 -1.8(13) . . . . ?
C3 C4 C5 C6 2.8(14) . . . . ?
C4 C5 C6 C1 -2.6(13) . . . . ?
C2 C1 C6 C5 1.6(11) . . . . ?
C7 C1 C6 C5 175.2(7) . . . . ?
C8 N4 C7 C1 -52.3(8) . . . . ?
C35 N4 C7 C1 69.0(7) . . . . ?
Co1 N4 C7 C1 -174.6(4) . . . . ?
C2 C1 C7 N4 -87.5(8) . . . . ?
C6 C1 C7 N4 99.1(7) . . . . ?
C7 N4 C8 C9 -77.6(8) . . . . ?
C35 N4 C8 C9 159.7(6) . . . . ?
Co1 N4 C8 C9 46.1(7) . . . . ?
N4 C8 C9 N3 -58.6(9) . . . . ?
C17 N3 C9 C8 -78.1(8) . . . . ?
C10 N3 C9 C8 156.7(6) . . . . ?
Co1 N3 C9 C8 37.4(7) . . . . ?
C17 N3 C10 C11 -55.0(8) . . . . ?
C9 N3 C10 C11 67.5(7) . . . . ?
Co1 N3 C10 C11 -177.5(5) . . . . ?
N3 C10 C11 C16 98.4(7) . . . . ?
N3 C10 C11 C12 -86.2(8) . . . . ?
C16 C11 C12 C13 -1.9(10) . . . . ?
C10 C11 C12 C13 -177.5(6) . . . . ?
C11 C12 C13 C14 1.9(12) . . . . ?
C12 C13 C14 C15 -0.6(14) . . . . ?
C13 C14 C15 C16 -0.5(15) . . . . ?
C12 C11 C16 C15 0.7(11) . . . . ?
C10 C11 C16 C15 176.3(7) . . . . ?
C14 C15 C16 C11 0.4(13) . . . . ?
C10 N3 C17 C18 -76.6(8) . . . . ?
C9 N3 C17 C18 160.1(6) . . . . ?
Co1 N3 C17 C18 47.5(7) . . . . ?
N3 C17 C18 N2 -53.1(9) . . . . ?
C32 N2 C18 C17 -87.3(8) . . . . ?
C19 N2 C18 C17 149.3(6) . . . . ?
Co1 N2 C18 C17 29.8(7) . . . . ?
C32 N2 C19 C20 -44.3(8) . . . . ?
C18 N2 C19 C20 75.4(7) . . . . ?
Co1 N2 C19 C20 -168.2(5) . . . . ?
N2 C19 C20 C25 108.2(7) . . . . ?
N2 C19 C20 C21 -74.4(8) . . . . ?
C25 C20 C21 C22 -0.7(9) . . . . ?
C19 C20 C21 C22 -178.2(6) . . . . ?
C20 C21 C22 C23 1.5(11) . . . . ?
C21 C22 C23 C24 -2.3(13) . . . . ?
C22 C23 C24 C25 2.3(13) . . . . ?
C21 C20 C25 C24 0.7(10) . . . . ?
C19 C20 C25 C24 178.3(6) . . . . ?
C23 C24 C25 C20 -1.5(12) . . . . ?
C31 C26 C27 C28 -0.6(10) . . . . ?
C41 C26 C27 C28 -178.1(6) . . . . ?
C26 C27 C28 C29 -0.7(12) . . . . ?
C27 C28 C29 C30 1.8(12) . . . . ?
C28 C29 C30 C31 -1.6(12) . . . . ?
C27 C26 C31 C30 0.7(10) . . . . ?
C41 C26 C31 C30 178.2(6) . . . . ?
C29 C30 C31 C26 0.4(11) . . . . ?
C19 N2 C32 C33 -79.0(7) . . . . ?
C18 N2 C32 C33 160.7(6) . . . . ?
Co1 N2 C32 C33 45.8(7) . . . . ?
N2 C32 C33 N1 -58.1(8) . . . . ?
C34 N1 C33 C32 -78.2(8) . . . . ?
C41 N1 C33 C32 156.2(6) . . . . ?
Co1 N1 C33 C32 37.9(7) . . . . ?
C41 N1 C34 C35 -74.8(8) . . . . ?
C33 N1 C34 C35 164.0(6) . . . . ?
Co1 N1 C34 C35 51.3(7) . . . . ?
N1 C34 C35 N4 -56.5(9) . . . . ?
C8 N4 C35 C34 -83.5(8) . . . . ?
C7 N4 C35 C34 150.8(6) . . . . ?
Co1 N4 C35 C34 31.6(7) . . . . ?
O2 C36 C37 O1 -5.2(8) . . . . ?
C40 C36 C37 O1 175.5(5) . . . . ?
O2 C36 C37 C38 175.4(6) . . . . ?
C40 C36 C37 C38 -3.8(9) . . . . ?
O1 C37 C38 C42 -178.4(6) . . . . ?
C36 C37 C38 C42 0.9(10) . . . . ?
O2 C36 C40 C39 -176.6(6) . . . . ?
C37 C36 C40 C39 2.6(9) . . . . ?
O3 C39 C40 C36 179.8(7) . . . . ?
C42 C39 C40 C36 1.1(10) . . . . ?
C34 N1 C41 C26 -57.6(8) . . . . ?
C33 N1 C41 C26 63.0(7) . . . . ?
Co1 N1 C41 C26 177.0(5) . . . . ?
C31 C26 C41 N1 87.8(8) . . . . ?
C27 C26 C41 N1 -94.7(7) . . . . ?
C37 C38 C42 O4 -178.5(7) . . . . ?
C37 C38 C42 C39 2.8(10) . . . . ?
O3 C39 C42 O4 -1.6(10) . . . . ?
C40 C39 C42 O4 177.2(7) . . . . ?
O3 C39 C42 C38 177.3(7) . . . . ?
C40 C39 C42 C38 -3.9(10) . . . . ?
C38 C37 O1 Co1 -173.6(5) . . . . ?
C36 C37 O1 Co1 7.0(7) . . . . ?
C40 C36 O2 Co1 -180.0(5) . . . . ?
C37 C36 O2 Co1 0.8(7) . . . . ?

_refine_diff_density_max         1.037
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.111



