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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2386084'
loop_
_audit_author_name
_audit_author_address
'Maciej Kubicki'
;Adam Mickiewicz University
Poland
;
_audit_update_record             
;
2024-09-23 deposited with the CCDC.	2025-09-09 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H32 Co N2 O2'
_chemical_formula_sum            'C32 H32 Co N2 O2'
_chemical_formula_weight         535.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.7680(3)
_cell_length_b                   16.0675(3)
_cell_length_c                   20.0092(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5390.88(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(1)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.0240
_cell_measurement_theta_max      26.6850

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             2248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.668
_shelx_estimated_absorpt_T_min   0.690
_shelx_estimated_absorpt_T_max   0.878
_exptl_absorpt_correction_T_min  0.81167
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(1)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.2413
_diffrn_reflns_number            15205
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.029
_diffrn_reflns_theta_max         26.720
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5175
_reflns_number_gt                4490
_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       
'CrysAlisPro system (CCD 43.92a (release 05-10-2023))'
_computing_cell_refinement       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_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)+(0.0849P)²+3.5777P] 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         5175
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1278
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.46947(2) 0.68581(2) 0.28114(2) 0.01801(13) Uani 1 1 d . . . . .
C1A C 0.60853(14) 0.77018(13) 0.37200(11) 0.0174(5) Uani 1 1 d . . . . .
C2A C 0.52810(13) 0.79516(14) 0.38372(11) 0.0175(5) Uani 1 1 d . . . . .
O2A O 0.46627(9) 0.75965(10) 0.35579(8) 0.0209(4) Uani 1 1 d . . . . .
C3A C 0.51536(15) 0.86258(15) 0.42787(12) 0.0219(5) Uani 1 1 d . . . . .
H3A H 0.462341 0.880018 0.437052 0.026 Uiso 1 1 calc R U . . .
C4A C 0.57772(16) 0.90339(15) 0.45774(12) 0.0258(5) Uani 1 1 d . . . . .
H4A H 0.567111 0.948865 0.486755 0.031 Uiso 1 1 calc R U . . .
C5A C 0.65651(16) 0.87929(15) 0.44626(13) 0.0269(6) Uani 1 1 d . . . . .
H5A H 0.699330 0.907937 0.467171 0.032 Uiso 1 1 calc R U . . .
C6A C 0.67109(15) 0.81344(14) 0.40422(12) 0.0221(5) Uani 1 1 d . . . . .
H6A H 0.724614 0.796528 0.396601 0.027 Uiso 1 1 calc R U . . .
C7A C 0.63061(14) 0.69988(14) 0.33132(12) 0.0188(5) Uani 1 1 d . . . . .
H7A H 0.685297 0.684459 0.332097 0.023 Uiso 1 1 calc R U . . .
N8A N 0.58448(12) 0.65544(12) 0.29391(10) 0.0178(4) Uani 1 1 d . . . . .
C9A C 0.61908(13) 0.58164(14) 0.26415(12) 0.0181(5) Uani 1 1 d . . . . .
C10A C 0.63198(13) 0.51121(15) 0.30412(12) 0.0201(5) Uani 1 1 d . . . . .
C11A C 0.66302(14) 0.43982(15) 0.27413(12) 0.0215(5) Uani 1 1 d . . . . .
H11A H 0.671973 0.391737 0.300716 0.026 Uiso 1 1 calc R U . . .
C12A C 0.68117(14) 0.43718(15) 0.20642(13) 0.0229(5) Uani 1 1 d . . . . .
C13A C 0.66699(14) 0.50814(15) 0.16792(12) 0.0234(5) Uani 1 1 d . . . . .
H13A H 0.678951 0.506871 0.121523 0.028 Uiso 1 1 calc R U . . .
C14A C 0.63576(13) 0.58081(15) 0.19563(12) 0.0208(5) Uani 1 1 d . . . . .
C15A C 0.61080(15) 0.51090(15) 0.37714(12) 0.0234(5) Uani 1 1 d . . . . .
H15D H 0.642197 0.553373 0.400448 0.035 Uiso 1 1 calc R U . . .
H15E H 0.622536 0.456053 0.396177 0.035 Uiso 1 1 calc R U . . .
H15F H 0.553877 0.523067 0.382375 0.035 Uiso 1 1 calc R U . . .
C16A C 0.71441(16) 0.35895(16) 0.17472(14) 0.0309(6) Uani 1 1 d . . . . .
H16A H 0.671800 0.329856 0.150682 0.046 Uiso 1 1 calc R U . . .
H16B H 0.735957 0.322514 0.209600 0.046 Uiso 1 1 calc R U . . .
H16C H 0.756973 0.373861 0.143369 0.046 Uiso 1 1 calc R U . . .
C17A C 0.62042(16) 0.65662(17) 0.15262(13) 0.0280(6) Uani 1 1 d . . . . .
H17D H 0.563236 0.669199 0.152519 0.042 Uiso 1 1 calc R U . . .
H17E H 0.638207 0.645512 0.106828 0.042 Uiso 1 1 calc R U . . .
H17F H 0.649904 0.704254 0.170668 0.042 Uiso 1 1 calc R U . . .
C1B C 0.35204(13) 0.62164(14) 0.16182(11) 0.0161(5) Uani 1 1 d . . . . .
C2B C 0.39285(13) 0.69885(14) 0.15261(12) 0.0170(5) Uani 1 1 d . . . . .
O2B O 0.43555(10) 0.73497(10) 0.19936(8) 0.0222(4) Uani 1 1 d . . . . .
C3B C 0.38752(14) 0.73687(15) 0.08928(12) 0.0215(5) Uani 1 1 d . . . . .
H3B H 0.412848 0.789030 0.082262 0.026 Uiso 1 1 calc R U . . .
C4B C 0.34628(14) 0.70014(16) 0.03697(12) 0.0239(5) Uani 1 1 d . . . . .
H4B H 0.344345 0.726947 -0.005313 0.029 Uiso 1 1 calc R U . . .
C5B C 0.30747(15) 0.62383(15) 0.04602(12) 0.0232(5) Uani 1 1 d . . . . .
H5B H 0.279607 0.598371 0.010091 0.028 Uiso 1 1 calc R U . . .
C6B C 0.31030(13) 0.58639(14) 0.10759(12) 0.0197(5) Uani 1 1 d . . . . .
H6B H 0.283256 0.535028 0.113891 0.024 Uiso 1 1 calc R U . . .
C7B C 0.35370(13) 0.57337(14) 0.22228(11) 0.0166(5) Uani 1 1 d . . . . .
H7B H 0.320802 0.525257 0.223383 0.020 Uiso 1 1 calc R U . . .
N8B N 0.39540(11) 0.58860(11) 0.27547(9) 0.0149(4) Uani 1 1 d . . . . .
C9B C 0.39729(13) 0.52412(13) 0.32570(11) 0.0148(4) Uani 1 1 d . . . . .
C10B C 0.37074(13) 0.54196(14) 0.39030(11) 0.0179(5) Uani 1 1 d . . . . .
C11B C 0.37757(14) 0.48072(15) 0.43866(11) 0.0206(5) Uani 1 1 d . . . . .
H11B H 0.359075 0.492122 0.482595 0.025 Uiso 1 1 calc R U . . .
C12B C 0.41082(14) 0.40248(15) 0.42506(12) 0.0213(5) Uani 1 1 d . . . . .
C13B C 0.43597(13) 0.38663(14) 0.36012(12) 0.0188(5) Uani 1 1 d . . . . .
H13B H 0.458113 0.333740 0.349827 0.023 Uiso 1 1 calc R U . . .
C14B C 0.42966(13) 0.44611(13) 0.30960(11) 0.0158(4) Uani 1 1 d . . . . .
C15B C 0.33453(15) 0.62525(14) 0.40714(13) 0.0243(5) Uani 1 1 d . . . . .
H15A H 0.375805 0.668349 0.405068 0.037 Uiso 1 1 calc R U . . .
H15B H 0.312005 0.623334 0.452307 0.037 Uiso 1 1 calc R U . . .
H15C H 0.292227 0.638205 0.374980 0.037 Uiso 1 1 calc R U . . .
C16B C 0.41900(18) 0.33760(17) 0.47897(13) 0.0309(6) Uani 1 1 d . . . . .
H16D H 0.436212 0.284875 0.459017 0.046 Uiso 1 1 calc R U . . .
H16E H 0.367447 0.329760 0.501172 0.046 Uiso 1 1 calc R U . . .
H16F H 0.458650 0.355957 0.511792 0.046 Uiso 1 1 calc R U . . .
C17B C 0.45930(14) 0.42503(14) 0.24040(11) 0.0187(5) Uani 1 1 d . . . . .
H17A H 0.413821 0.412000 0.211481 0.028 Uiso 1 1 calc R U . . .
H17B H 0.494876 0.376725 0.242796 0.028 Uiso 1 1 calc R U . . .
H17C H 0.488460 0.472671 0.222013 0.028 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 O2B 1.9039(16) . ?
Co1 O2A 1.9085(17) . ?
Co1 N8B 1.9988(19) . ?
Co1 N8A 2.006(2) . ?
C1A C6A 1.414(3) . ?
C1A C2A 1.427(3) . ?
C1A C7A 1.441(3) . ?
C2A O2A 1.309(3) . ?
C2A C3A 1.414(3) . ?
C3A C4A 1.371(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.396(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.373(4) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A N8A 1.292(3) . ?
C7A H7A 0.9500 . ?
N8A C9A 1.448(3) . ?
C9A C14A 1.399(3) . ?
C9A C10A 1.402(3) . ?
C10A C11A 1.395(3) . ?
C10A C15A 1.504(3) . ?
C11A C12A 1.389(3) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.396(3) . ?
C12A C16A 1.514(3) . ?
C13A C14A 1.395(3) . ?
C13A H13A 0.9500 . ?
C14A C17A 1.513(3) . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C1B C6B 1.410(3) . ?
C1B C2B 1.429(3) . ?
C1B C7B 1.437(3) . ?
C2B O2B 1.313(3) . ?
C2B C3B 1.410(3) . ?
C3B C4B 1.386(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.400(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.372(3) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B N8B 1.297(3) . ?
C7B H7B 0.9500 . ?
N8B C9B 1.444(3) . ?
C9B C10B 1.397(3) . ?
C9B C14B 1.403(3) . ?
C10B C11B 1.385(3) . ?
C10B C15B 1.508(3) . ?
C11B C12B 1.402(3) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.390(3) . ?
C12B C16B 1.506(3) . ?
C13B C14B 1.395(3) . ?
C13B H13B 0.9500 . ?
C14B C17B 1.510(3) . ?
C15B H15A 0.9800 . ?
C15B H15B 0.9800 . ?
C15B H15C 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17A 0.9800 . ?
C17B H17B 0.9800 . ?
C17B H17C 0.9800 . ?

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
O2B Co1 O2A 113.98(7) . . ?
O2B Co1 N8B 95.15(7) . . ?
O2A Co1 N8B 120.85(7) . . ?
O2B Co1 N8A 119.85(8) . . ?
O2A Co1 N8A 94.50(7) . . ?
N8B Co1 N8A 114.49(8) . . ?
C6A C1A C2A 119.2(2) . . ?
C6A C1A C7A 116.9(2) . . ?
C2A C1A C7A 123.8(2) . . ?
O2A C2A C3A 118.7(2) . . ?
O2A C2A C1A 123.8(2) . . ?
C3A C2A C1A 117.5(2) . . ?
C2A O2A Co1 125.66(14) . . ?
C4A C3A C2A 121.6(2) . . ?
C4A C3A H3A 119.2 . . ?
C2A C3A H3A 119.2 . . ?
C3A C4A C5A 121.2(2) . . ?
C3A C4A H4A 119.4 . . ?
C5A C4A H4A 119.4 . . ?
C6A C5A C4A 118.9(2) . . ?
C6A C5A H5A 120.6 . . ?
C4A C5A H5A 120.6 . . ?
C5A C6A C1A 121.7(2) . . ?
C5A C6A H6A 119.1 . . ?
C1A C6A H6A 119.1 . . ?
N8A C7A C1A 127.4(2) . . ?
N8A C7A H7A 116.3 . . ?
C1A C7A H7A 116.3 . . ?
C7A N8A C9A 116.81(19) . . ?
C7A N8A Co1 121.01(16) . . ?
C9A N8A Co1 122.14(15) . . ?
C14A C9A C10A 121.4(2) . . ?
C14A C9A N8A 119.4(2) . . ?
C10A C9A N8A 119.2(2) . . ?
C11A C10A C9A 118.4(2) . . ?
C11A C10A C15A 120.2(2) . . ?
C9A C10A C15A 121.4(2) . . ?
C12A C11A C10A 121.8(2) . . ?
C12A C11A H11A 119.1 . . ?
C10A C11A H11A 119.1 . . ?
C11A C12A C13A 118.4(2) . . ?
C11A C12A C16A 121.0(2) . . ?
C13A C12A C16A 120.6(2) . . ?
C14A C13A C12A 121.9(2) . . ?
C14A C13A H13A 119.1 . . ?
C12A C13A H13A 119.1 . . ?
C13A C14A C9A 118.2(2) . . ?
C13A C14A C17A 120.8(2) . . ?
C9A C14A C17A 121.0(2) . . ?
C10A C15A H15D 109.5 . . ?
C10A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C10A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C12A C16A H16A 109.5 . . ?
C12A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C12A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14A C17A H17D 109.5 . . ?
C14A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
C14A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C6B C1B C2B 119.2(2) . . ?
C6B C1B C7B 116.1(2) . . ?
C2B C1B C7B 124.6(2) . . ?
O2B C2B C3B 118.9(2) . . ?
O2B C2B C1B 123.6(2) . . ?
C3B C2B C1B 117.5(2) . . ?
C2B O2B Co1 126.28(15) . . ?
C4B C3B C2B 121.7(2) . . ?
C4B C3B H3B 119.1 . . ?
C2B C3B H3B 119.1 . . ?
C3B C4B C5B 120.5(2) . . ?
C3B C4B H4B 119.8 . . ?
C5B C4B H4B 119.8 . . ?
C6B C5B C4B 119.0(2) . . ?
C6B C5B H5B 120.5 . . ?
C4B C5B H5B 120.5 . . ?
C5B C6B C1B 122.1(2) . . ?
C5B C6B H6B 118.9 . . ?
C1B C6B H6B 118.9 . . ?
N8B C7B C1B 126.8(2) . . ?
N8B C7B H7B 116.6 . . ?
C1B C7B H7B 116.6 . . ?
C7B N8B C9B 116.61(18) . . ?
C7B N8B Co1 121.94(15) . . ?
C9B N8B Co1 120.50(14) . . ?
C10B C9B C14B 121.3(2) . . ?
C10B C9B N8B 119.34(19) . . ?
C14B C9B N8B 119.32(19) . . ?
C11B C10B C9B 118.3(2) . . ?
C11B C10B C15B 120.5(2) . . ?
C9B C10B C15B 121.1(2) . . ?
C10B C11B C12B 122.3(2) . . ?
C10B C11B H11B 118.8 . . ?
C12B C11B H11B 118.8 . . ?
C13B C12B C11B 117.8(2) . . ?
C13B C12B C16B 121.0(2) . . ?
C11B C12B C16B 121.2(2) . . ?
C12B C13B C14B 121.9(2) . . ?
C12B C13B H13B 119.0 . . ?
C14B C13B H13B 119.0 . . ?
C13B C14B C9B 118.4(2) . . ?
C13B C14B C17B 119.1(2) . . ?
C9B C14B C17B 122.6(2) . . ?
C10B C15B H15A 109.5 . . ?
C10B C15B H15B 109.5 . . ?
H15A C15B H15B 109.5 . . ?
C10B C15B H15C 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C12B C16B H16D 109.5 . . ?
C12B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C12B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C14B C17B H17A 109.5 . . ?
C14B C17B H17B 109.5 . . ?
H17A C17B H17B 109.5 . . ?
C14B C17B H17C 109.5 . . ?
H17A C17B H17C 109.5 . . ?
H17B C17B H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A C1A C2A O2A 179.3(2) . . . . ?
C7A C1A C2A O2A -3.9(4) . . . . ?
C6A C1A C2A C3A -0.3(3) . . . . ?
C7A C1A C2A C3A 176.5(2) . . . . ?
C3A C2A O2A Co1 165.33(16) . . . . ?
C1A C2A O2A Co1 -14.3(3) . . . . ?
O2A C2A C3A C4A -178.8(2) . . . . ?
C1A C2A C3A C4A 0.9(3) . . . . ?
C2A C3A C4A C5A -0.7(4) . . . . ?
C3A C4A C5A C6A 0.0(4) . . . . ?
C4A C5A C6A C1A 0.6(4) . . . . ?
C2A C1A C6A C5A -0.4(3) . . . . ?
C7A C1A C6A C5A -177.4(2) . . . . ?
C6A C1A C7A N8A -174.7(2) . . . . ?
C2A C1A C7A N8A 8.5(4) . . . . ?
C1A C7A N8A C9A -172.7(2) . . . . ?
C1A C7A N8A Co1 5.0(3) . . . . ?
C7A N8A C9A C14A -107.4(2) . . . . ?
Co1 N8A C9A C14A 75.0(2) . . . . ?
C7A N8A C9A C10A 75.4(3) . . . . ?
Co1 N8A C9A C10A -102.3(2) . . . . ?
C14A C9A C10A C11A 0.8(3) . . . . ?
N8A C9A C10A C11A 178.0(2) . . . . ?
C14A C9A C10A C15A -177.4(2) . . . . ?
N8A C9A C10A C15A -0.1(3) . . . . ?
C9A C10A C11A C12A 0.0(3) . . . . ?
C15A C10A C11A C12A 178.2(2) . . . . ?
C10A C11A C12A C13A -0.6(3) . . . . ?
C10A C11A C12A C16A -179.7(2) . . . . ?
C11A C12A C13A C14A 0.3(4) . . . . ?
C16A C12A C13A C14A 179.4(2) . . . . ?
C12A C13A C14A C9A 0.5(3) . . . . ?
C12A C13A C14A C17A -179.6(2) . . . . ?
C10A C9A C14A C13A -1.0(3) . . . . ?
N8A C9A C14A C13A -178.2(2) . . . . ?
C10A C9A C14A C17A 179.0(2) . . . . ?
N8A C9A C14A C17A 1.8(3) . . . . ?
C6B C1B C2B O2B -177.5(2) . . . . ?
C7B C1B C2B O2B -1.2(3) . . . . ?
C6B C1B C2B C3B 1.4(3) . . . . ?
C7B C1B C2B C3B 177.7(2) . . . . ?
C3B C2B O2B Co1 -166.20(16) . . . . ?
C1B C2B O2B Co1 12.7(3) . . . . ?
O2B C2B C3B C4B 177.2(2) . . . . ?
C1B C2B C3B C4B -1.8(3) . . . . ?
C2B C3B C4B C5B 0.8(4) . . . . ?
C3B C4B C5B C6B 0.6(4) . . . . ?
C4B C5B C6B C1B -1.0(4) . . . . ?
C2B C1B C6B C5B 0.0(3) . . . . ?
C7B C1B C6B C5B -176.6(2) . . . . ?
C6B C1B C7B N8B 171.7(2) . . . . ?
C2B C1B C7B N8B -4.7(4) . . . . ?
C1B C7B N8B C9B -170.2(2) . . . . ?
C1B C7B N8B Co1 -1.3(3) . . . . ?
C7B N8B C9B C10B -121.5(2) . . . . ?
Co1 N8B C9B C10B 69.5(2) . . . . ?
C7B N8B C9B C14B 61.9(3) . . . . ?
Co1 N8B C9B C14B -107.2(2) . . . . ?
C14B C9B C10B C11B 0.4(3) . . . . ?
N8B C9B C10B C11B -176.17(19) . . . . ?
C14B C9B C10B C15B -178.8(2) . . . . ?
N8B C9B C10B C15B 4.6(3) . . . . ?
C9B C10B C11B C12B 0.7(3) . . . . ?
C15B C10B C11B C12B 180.0(2) . . . . ?
C10B C11B C12B C13B -1.3(3) . . . . ?
C10B C11B C12B C16B 178.8(2) . . . . ?
C11B C12B C13B C14B 0.7(3) . . . . ?
C16B C12B C13B C14B -179.4(2) . . . . ?
C12B C13B C14B C9B 0.4(3) . . . . ?
C12B C13B C14B C17B 179.1(2) . . . . ?
C10B C9B C14B C13B -1.0(3) . . . . ?
N8B C9B C14B C13B 175.62(19) . . . . ?
C10B C9B C14B C17B -179.6(2) . . . . ?
N8B C9B C14B C17B -3.1(3) . . . . ?

_refine_diff_density_max         0.420
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.080



