# Supplementary Information (SI) for RSC Advances.
# 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_sus-jm-059
_database_code_depnum_ccdc_archive 'CCDC 2415160'
loop_
_audit_author_name
_audit_author_address
'Luca Carrella'
;Department of Chemistry, Johannes Gutenberg University of Mainz
Germany
;
_audit_update_record             
;
2025-01-07 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
_audit_creation_date             2023-10-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H16 Cl4 Co N2 O4, C6 H16 N'
_chemical_formula_sum            'C29 H32 Cl4 Co N3 O4'
_chemical_formula_weight         687.30
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.235(5)
_cell_length_b                   19.690(2)
_cell_length_c                   14.657(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.922(15)
_cell_angle_gamma                90
_cell_volume                     6070.0(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22969
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.957
_exptl_absorpt_correction_T_max  0.6601
_exptl_absorpt_correction_T_min  0.3038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 1 0.1015
-1 0 -1 0.1015
2 1 -2 0.3245
-2 -1 2 0.3245
0 1 0 0.1095
0 -1 0 0.1095

_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.357
_exptl_crystal_size_min          0.2
_exptl_crystal_size_rad          0.150
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16349
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.948
_diffrn_reflns_theta_min         2.500
_diffrn_ambient_temperature      120
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_details      
;
 152 frames, detector distance = 70 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.757
_reflns_d_resolution_low         8.152
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              27
_reflns_limit_h_min              -27
_reflns_limit_k_max              25
_reflns_limit_k_min              -24
_reflns_limit_l_max              17
_reflns_limit_l_min              -19
_reflns_number_gt                5673
_reflns_number_total             7216
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.25.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         7216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+16.3270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1322
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C9(H9A,H9B), C24(H24A,H24B), C26(H26A,H26B), C8(H8A,H8B),
 C28(H28A,H28B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C13(H13), C2(H2), C3(H3), C16(H16), C11(H11), C15(H15), C14(H14),
 C4(H4), C5(H5)
2.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.17894(2) 0.25419(2) 0.28958(3) 0.02839(11) Uani 1 1 d . . . . .
Cl1 Cl 0.06594(3) 0.15652(4) 0.00822(5) 0.03624(17) Uani 1 1 d . . . . .
Cl3 Cl 0.02254(4) 0.42515(4) -0.06028(5) 0.03831(18) Uani 1 1 d . . . . .
Cl4 Cl 0.10925(4) 0.45922(4) 0.12554(6) 0.0437(2) Uani 1 1 d . . . . .
Cl2 Cl -0.00155(4) 0.27232(4) -0.11786(6) 0.04161(19) Uani 1 1 d . . . . .
N1 N 0.21022(11) 0.30222(12) 0.39942(17) 0.0309(5) Uani 1 1 d . . . . .
O4 O 0.16179(9) 0.33752(10) 0.22689(14) 0.0300(4) Uani 1 1 d . . . . .
O2 O 0.19942(9) 0.16968(10) 0.34837(15) 0.0325(4) Uani 1 1 d . . . . .
O3 O 0.14429(9) 0.20962(10) 0.17779(14) 0.0301(4) Uani 1 1 d . . . . .
O1 O 0.26004(10) 0.25236(10) 0.24440(14) 0.0314(4) Uani 1 1 d . . . . .
N3 N 0.28910(13) 0.13413(14) 0.15428(19) 0.0364(6) Uani 1 1 d . . . . .
H3A H 0.275(2) 0.169(2) 0.178(3) 0.057(12) Uiso 1 1 d . . . . .
N2 N 0.09578(12) 0.25492(13) 0.32645(17) 0.0325(5) Uani 1 1 d . . . . .
C23 C 0.12566(13) 0.32529(15) 0.1479(2) 0.0290(6) Uani 1 1 d . . . . .
C18 C 0.11613(13) 0.25602(14) 0.1212(2) 0.0295(6) Uani 1 1 d . . . . .
C10 C 0.06786(15) 0.32105(16) 0.3464(2) 0.0370(7) Uani 1 1 d . . . . .
H10A H 0.024350 0.314247 0.361834 0.044 Uiso 1 1 calc R U . . .
H10B H 0.065104 0.350689 0.291449 0.044 Uiso 1 1 calc R U . . .
C7 C 0.26521(14) 0.33106(15) 0.4148(2) 0.0323(6) Uani 1 1 d . . . . .
H7 H 0.275127 0.354174 0.471820 0.039 Uiso 1 1 calc R U . . .
C9 C 0.10982(16) 0.35499(18) 0.4281(3) 0.0439(8) Uani 1 1 d . . . . .
H9A H 0.125239 0.399059 0.407322 0.053 Uiso 1 1 calc R U . . .
H9B H 0.083411 0.364435 0.477239 0.053 Uiso 1 1 calc R U . . .
C22 C 0.09562(14) 0.37596(15) 0.0917(2) 0.0322(6) Uani 1 1 d . . . . .
C19 C 0.07773(14) 0.24101(15) 0.0388(2) 0.0317(6) Uani 1 1 d . . . . .
C21 C 0.05712(14) 0.36039(15) 0.0087(2) 0.0313(6) Uani 1 1 d . . . . .
C17 C 0.15739(15) 0.12132(16) 0.3548(2) 0.0334(6) Uani 1 1 d . . . . .
C24 C 0.23974(16) 0.08238(17) 0.1696(3) 0.0421(7) Uani 1 1 d . . . . .
H24A H 0.198376 0.096651 0.135477 0.051 Uiso 1 1 calc R U . . .
H24B H 0.235284 0.081638 0.235982 0.051 Uiso 1 1 calc R U . . .
C13 C 0.04871(17) 0.07879(18) 0.3560(3) 0.0460(8) Uani 1 1 d . . . . .
H13 H 0.004305 0.087124 0.351038 0.055 Uiso 1 1 calc R U . . .
C2 C 0.35719(14) 0.30139(15) 0.2160(2) 0.0321(6) Uani 1 1 d . . . . .
H2 H 0.355017 0.276712 0.159997 0.039 Uiso 1 1 calc R U . . .
C20 C 0.04806(14) 0.29292(15) -0.0175(2) 0.0320(6) Uani 1 1 d . . . . .
C6 C 0.31322(14) 0.33174(15) 0.3538(2) 0.0317(6) Uani 1 1 d . . . . .
C3 C 0.40863(14) 0.34342(16) 0.2422(2) 0.0351(6) Uani 1 1 d . . . . .
H3 H 0.440780 0.347687 0.203406 0.042 Uiso 1 1 calc R U . . .
C16 C 0.17883(16) 0.05493(17) 0.3749(2) 0.0403(7) Uani 1 1 d . . . . .
H16 H 0.223194 0.045882 0.384033 0.048 Uiso 1 1 calc R U . . .
C11 C 0.06522(14) 0.20078(17) 0.3419(2) 0.0357(6) Uani 1 1 d . . . . .
H11 H 0.022046 0.206049 0.350958 0.043 Uiso 1 1 calc R U . . .
C15 C 0.13660(19) 0.00250(18) 0.3817(3) 0.0505(9) Uani 1 1 d . . . . .
H15 H 0.152478 -0.042238 0.393285 0.061 Uiso 1 1 calc R U . . .
C26 C 0.35365(15) 0.11942(17) 0.2074(2) 0.0408(7) Uani 1 1 d . . . . .
H26A H 0.368298 0.074539 0.188351 0.049 Uiso 1 1 calc R U . . .
H26B H 0.384191 0.153959 0.191412 0.049 Uiso 1 1 calc R U . . .
C1 C 0.30763(13) 0.29423(14) 0.2709(2) 0.0293(6) Uani 1 1 d . . . . .
C8 C 0.16683(15) 0.31247(17) 0.4682(2) 0.0368(7) Uani 1 1 d . . . . .
H8A H 0.189708 0.335689 0.522917 0.044 Uiso 1 1 calc R U . . .
H8B H 0.152060 0.267874 0.488176 0.044 Uiso 1 1 calc R U . . .
C12 C 0.09038(15) 0.13314(16) 0.3467(2) 0.0360(7) Uani 1 1 d . . . . .
C14 C 0.07130(18) 0.01364(19) 0.3720(3) 0.0527(9) Uani 1 1 d . . . . .
H14 H 0.042788 -0.023017 0.376431 0.063 Uiso 1 1 calc R U . . .
C28 C 0.29655(16) 0.14451(18) 0.0555(2) 0.0424(7) Uani 1 1 d . . . . .
H28A H 0.314558 0.102658 0.032037 0.051 Uiso 1 1 calc R U . . .
H28B H 0.327401 0.181686 0.051326 0.051 Uiso 1 1 calc R U . . .
C25 C 0.2544(2) 0.01121(19) 0.1399(3) 0.0582(10) Uani 1 1 d . . . . .
H25A H 0.259684 0.011433 0.074554 0.087 Uiso 1 1 calc R U . . .
H25B H 0.219260 -0.019121 0.149377 0.087 Uiso 1 1 calc R U . . .
H25C H 0.293664 -0.004799 0.176566 0.087 Uiso 1 1 calc R U . . .
C4 C 0.41398(15) 0.37951(16) 0.3242(2) 0.0377(7) Uani 1 1 d . . . . .
H4 H 0.449559 0.408172 0.341874 0.045 Uiso 1 1 calc R U . . .
C27 C 0.35407(17) 0.11941(18) 0.3097(2) 0.0449(8) Uani 1 1 d . . . . .
H27A H 0.338666 0.163318 0.329084 0.067 Uiso 1 1 calc R U . . .
H27B H 0.397502 0.111782 0.340327 0.067 Uiso 1 1 calc R U . . .
H27C H 0.326302 0.083122 0.326697 0.067 Uiso 1 1 calc R U . . .
C5 C 0.36695(14) 0.37318(16) 0.3798(2) 0.0359(7) Uani 1 1 d . . . . .
H5 H 0.370766 0.397121 0.436579 0.043 Uiso 1 1 calc R U . . .
C29 C 0.23558(18) 0.1615(2) -0.0052(3) 0.0537(9) Uani 1 1 d . . . . .
H29A H 0.244783 0.172657 -0.067200 0.081 Uiso 1 1 calc R U . . .
H29B H 0.215418 0.200561 0.020427 0.081 Uiso 1 1 calc R U . . .
H29C H 0.206836 0.122383 -0.008484 0.081 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 N1 1.906(2) . ?
Co1 O4 1.891(2) . ?
Co1 O2 1.897(2) . ?
Co1 O3 1.914(2) . ?
Co1 O1 1.929(2) . ?
Co1 N2 1.917(3) . ?
Cl1 C19 1.732(3) . ?
Cl3 C21 1.727(3) . ?
Cl4 C22 1.726(3) . ?
Cl2 C20 1.735(3) . ?
N1 C7 1.290(4) . ?
N1 C8 1.471(4) . ?
O4 C23 1.320(3) . ?
O2 C17 1.317(4) . ?
O3 C18 1.320(3) . ?
O1 C1 1.320(3) . ?
N3 H3A 0.84(4) . ?
N3 C24 1.501(4) . ?
N3 C26 1.509(4) . ?
N3 C28 1.491(4) . ?
N2 C10 1.477(4) . ?
N2 C11 1.284(4) . ?
C23 C18 1.426(4) . ?
C23 C22 1.392(4) . ?
C18 C19 1.393(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.542(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.445(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.522(5) . ?
C22 C21 1.402(4) . ?
C19 C20 1.407(4) . ?
C21 C20 1.389(4) . ?
C17 C16 1.402(4) . ?
C17 C12 1.431(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.512(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.407(4) . ?
C13 C14 1.378(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(4) . ?
C2 C1 1.416(4) . ?
C6 C1 1.414(4) . ?
C6 C5 1.412(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.380(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.433(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.392(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.498(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C14 H14 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.505(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C5 1.379(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C5 H5 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
N1 Co1 O3 177.01(10) . . ?
N1 Co1 O1 94.34(10) . . ?
N1 Co1 N2 89.17(11) . . ?
O4 Co1 N1 90.08(10) . . ?
O4 Co1 O2 176.99(9) . . ?
O4 Co1 O3 87.49(8) . . ?
O4 Co1 O1 88.32(9) . . ?
O4 Co1 N2 90.42(10) . . ?
O2 Co1 N1 91.16(10) . . ?
O2 Co1 O3 91.35(9) . . ?
O2 Co1 O1 88.85(9) . . ?
O2 Co1 N2 92.35(10) . . ?
O3 Co1 O1 87.34(9) . . ?
O3 Co1 N2 89.10(10) . . ?
N2 Co1 O1 176.27(10) . . ?
C7 N1 Co1 124.6(2) . . ?
C7 N1 C8 117.2(3) . . ?
C8 N1 Co1 117.97(19) . . ?
C23 O4 Co1 108.52(17) . . ?
C17 O2 Co1 123.46(19) . . ?
C18 O3 Co1 107.91(17) . . ?
C1 O1 Co1 124.82(19) . . ?
C24 N3 H3A 102(3) . . ?
C24 N3 C26 113.3(3) . . ?
C26 N3 H3A 107(3) . . ?
C28 N3 H3A 112(3) . . ?
C28 N3 C24 114.1(3) . . ?
C28 N3 C26 108.5(3) . . ?
C10 N2 Co1 118.2(2) . . ?
C11 N2 Co1 123.4(2) . . ?
C11 N2 C10 118.1(3) . . ?
O4 C23 C18 117.3(3) . . ?
O4 C23 C22 123.5(3) . . ?
C22 C23 C18 119.2(3) . . ?
O3 C18 C23 117.1(3) . . ?
O3 C18 C19 123.9(3) . . ?
C19 C18 C23 119.0(3) . . ?
N2 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
N2 C10 C9 109.3(2) . . ?
H10A C10 H10B 108.3 . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
N1 C7 H7 116.7 . . ?
N1 C7 C6 126.5(3) . . ?
C6 C7 H7 116.7 . . ?
C10 C9 H9A 108.8 . . ?
C10 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C8 C9 C10 113.9(3) . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
C23 C22 Cl4 117.7(2) . . ?
C23 C22 C21 121.4(3) . . ?
C21 C22 Cl4 120.8(2) . . ?
C18 C19 Cl1 118.3(2) . . ?
C18 C19 C20 121.1(3) . . ?
C20 C19 Cl1 120.6(2) . . ?
C22 C21 Cl3 119.8(2) . . ?
C20 C21 Cl3 120.8(2) . . ?
C20 C21 C22 119.4(3) . . ?
O2 C17 C16 119.0(3) . . ?
O2 C17 C12 123.5(3) . . ?
C16 C17 C12 117.4(3) . . ?
N3 C24 H24A 108.7 . . ?
N3 C24 H24B 108.7 . . ?
N3 C24 C25 114.2(3) . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.7 . . ?
C25 C24 H24B 108.7 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C14 C13 C12 121.0(3) . . ?
C3 C2 H2 119.2 . . ?
C3 C2 C1 121.6(3) . . ?
C1 C2 H2 119.2 . . ?
C19 C20 Cl2 119.9(2) . . ?
C21 C20 Cl2 120.2(2) . . ?
C21 C20 C19 119.9(3) . . ?
C1 C6 C7 123.0(3) . . ?
C5 C6 C7 116.8(3) . . ?
C5 C6 C1 120.2(3) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(3) . . ?
C4 C3 H3 119.5 . . ?
C17 C16 H16 119.4 . . ?
C15 C16 C17 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
N2 C11 H11 117.1 . . ?
N2 C11 C12 125.9(3) . . ?
C12 C11 H11 117.1 . . ?
C16 C15 H15 119.2 . . ?
C16 C15 C14 121.5(3) . . ?
C14 C15 H15 119.2 . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 N3 113.4(3) . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
O1 C1 C2 119.6(3) . . ?
O1 C1 C6 123.3(3) . . ?
C6 C1 C2 117.1(3) . . ?
N1 C8 C9 110.5(3) . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C17 C12 C11 121.0(3) . . ?
C13 C12 C17 120.0(3) . . ?
C13 C12 C11 118.5(3) . . ?
C13 C14 C15 118.9(3) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N3 C28 H28A 108.7 . . ?
N3 C28 H28B 108.7 . . ?
N3 C28 C29 114.0(3) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3A O1 0.84(4) 1.96(4) 2.787(3) 169(4) . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C7 C6 -1.0(4) . . . . ?
Co1 N1 C8 C9 -62.3(3) . . . . ?
Co1 O4 C23 C18 -9.2(3) . . . . ?
Co1 O4 C23 C22 169.1(2) . . . . ?
Co1 O2 C17 C16 161.9(2) . . . . ?
Co1 O2 C17 C12 -21.2(4) . . . . ?
Co1 O3 C18 C23 9.1(3) . . . . ?
Co1 O3 C18 C19 -170.2(2) . . . . ?
Co1 O1 C1 C2 -162.1(2) . . . . ?
Co1 O1 C1 C6 19.8(4) . . . . ?
Co1 N2 C10 C9 -62.0(3) . . . . ?
Co1 N2 C11 C12 9.0(5) . . . . ?
Cl1 C19 C20 Cl2 0.7(4) . . . . ?
Cl1 C19 C20 C21 178.9(2) . . . . ?
Cl3 C21 C20 Cl2 -3.2(4) . . . . ?
Cl3 C21 C20 C19 178.7(2) . . . . ?
Cl4 C22 C21 Cl3 -0.3(4) . . . . ?
Cl4 C22 C21 C20 178.8(2) . . . . ?
N1 Co1 O4 C23 -166.98(19) . . . . ?
N1 Co1 O2 C17 122.5(2) . . . . ?
N1 C7 C6 C1 -6.2(5) . . . . ?
N1 C7 C6 C5 172.7(3) . . . . ?
O4 C23 C18 O3 -0.1(4) . . . . ?
O4 C23 C18 C19 179.3(3) . . . . ?
O4 C23 C22 Cl4 2.7(4) . . . . ?
O4 C23 C22 C21 -179.3(3) . . . . ?
O2 C17 C16 C15 -179.5(3) . . . . ?
O2 C17 C12 C13 -179.0(3) . . . . ?
O2 C17 C12 C11 -7.6(5) . . . . ?
O3 Co1 O4 C23 11.28(18) . . . . ?
O3 Co1 O2 C17 -55.9(2) . . . . ?
O3 C18 C19 Cl1 0.1(4) . . . . ?
O3 C18 C19 C20 178.7(3) . . . . ?
O1 Co1 O4 C23 98.68(18) . . . . ?
O1 Co1 O2 C17 -143.2(2) . . . . ?
N2 Co1 O4 C23 -77.81(19) . . . . ?
N2 Co1 O2 C17 33.2(2) . . . . ?
N2 C10 C9 C8 -1.5(4) . . . . ?
N2 C11 C12 C17 14.2(5) . . . . ?
N2 C11 C12 C13 -174.3(3) . . . . ?
C23 C18 C19 Cl1 -179.2(2) . . . . ?
C23 C18 C19 C20 -0.6(4) . . . . ?
C23 C22 C21 Cl3 -178.3(2) . . . . ?
C23 C22 C21 C20 0.8(5) . . . . ?
C18 C23 C22 Cl4 -179.1(2) . . . . ?
C18 C23 C22 C21 -1.1(4) . . . . ?
C18 C19 C20 Cl2 -177.9(2) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C10 N2 C11 C12 -165.2(3) . . . . ?
C10 C9 C8 N1 63.4(4) . . . . ?
C7 N1 C8 C9 112.4(3) . . . . ?
C7 C6 C1 O1 -4.1(4) . . . . ?
C7 C6 C1 C2 177.8(3) . . . . ?
C7 C6 C5 C4 -177.1(3) . . . . ?
C22 C23 C18 O3 -178.4(3) . . . . ?
C22 C23 C18 C19 1.0(4) . . . . ?
C22 C21 C20 Cl2 177.8(2) . . . . ?
C22 C21 C20 C19 -0.4(4) . . . . ?
C17 C16 C15 C14 -2.2(6) . . . . ?
C24 N3 C26 C27 -61.7(4) . . . . ?
C24 N3 C28 C29 54.2(4) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 C2 C1 O1 -178.5(3) . . . . ?
C3 C2 C1 C6 -0.3(4) . . . . ?
C3 C4 C5 C6 -1.1(5) . . . . ?
C16 C17 C12 C13 -2.0(5) . . . . ?
C16 C17 C12 C11 169.3(3) . . . . ?
C16 C15 C14 C13 -0.5(6) . . . . ?
C11 N2 C10 C9 112.5(3) . . . . ?
C26 N3 C24 C25 -61.5(4) . . . . ?
C26 N3 C28 C29 -178.5(3) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
C1 C6 C5 C4 1.8(4) . . . . ?
C8 N1 C7 C6 -175.4(3) . . . . ?
C12 C17 C16 C15 3.4(5) . . . . ?
C12 C13 C14 C15 1.8(6) . . . . ?
C14 C13 C12 C17 -0.6(5) . . . . ?
C14 C13 C12 C11 -172.1(3) . . . . ?
C28 N3 C24 C25 63.3(4) . . . . ?
C28 N3 C26 C27 170.5(3) . . . . ?
C5 C6 C1 O1 177.1(3) . . . . ?
C5 C6 C1 C2 -1.0(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '70.0 mm'
_STOE_detector_pixelsize_x       '0.150 mm'
_STOE_detector_pixelsize_y       '0.150 mm'
_STOE_detector_size_x            '21.6 cm'
_STOE_detector_size_y            '21.6 cm'
_STOE_evaluation_integration_A   8.0
_STOE_evaluation_integration_B   0.0
_STOE_evaluation_integration_EMS 0.012
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 98.1
_STOE_evaluation_LANA_DXS_max_order -
_STOE_evaluation_LANA_DYS_max_order -
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 56.1
_STOE_evaluation_LANA_max_2theta_desired 56.1
_STOE_evaluation_LANA_mean_redundancy 2.2
_STOE_evaluation_LANA_number_refls_after_OR 16683
_STOE_evaluation_LANA_number_refls_outliers 5027
_STOE_evaluation_LANA_number_refls_total 21710
_STOE_evaluation_LANA_number_refls_unique 7419
_STOE_evaluation_LANA_number_refls_written 16683
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group 2/m
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta           7.3   13.1   18.9   24.7   30.5   36.3   42.1   47.9   53.7
#----------------------------------------------------------------------------
<Resolution>    4.88   3.00   2.12   1.64   1.34   1.14   0.99   0.87   0.79
N(total)         131    459    905   1531   2248   3066   3910   4762   4698
<Redundancy>     2.2    2.2    2.3    2.3    2.3    2.3    2.2    2.2    2.2
Complet. [%%]    92.2   98.1   99.0   99.6  100.0  100.0  100.0  100.0   92.8
<I/sigma>      299.9  143.3  103.2   67.2   44.9   26.6   14.2    9.3    5.3
R(int)         0.019  0.020  0.021  0.023  0.026  0.030  0.045  0.063  0.097
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     SUS-JM-059
_STOE_measurement_max_exposure_per_frame '30.0 s'
_STOE_measurement_mean_exposure_per_frame '30.0 s'
_STOE_measurement_min_exposure_per_frame '30.0 s'
_STOE_measurement_total_exposure_time '76 min'
_STOE_measurement_total_frame_number 152
_STOE_measurement_total_run_number 1
_STOE_measurement_tube_power     '2.0 kW'
####################################################################### 
# 
# 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_sus-jm-100_3d
_database_code_depnum_ccdc_archive 'CCDC 2415162'
loop_
_audit_author_name
_audit_author_address
'Luca Carrella'
;Department of Chemistry, Johannes Gutenberg University of Mainz
Germany
;
_audit_update_record             
;
2025-01-07 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
_audit_creation_date             2023-10-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C31 H36 Co N2 O4), C2 H6 O'
_chemical_formula_sum            'C64 H78 Co2 N4 O9'
_chemical_formula_weight         1165.16
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0407(6)
_cell_length_b                   11.0875(6)
_cell_length_c                   24.7624(15)
_cell_angle_alpha                92.046(5)
_cell_angle_beta                 99.904(5)
_cell_angle_gamma                102.261(4)
_cell_volume                     2909.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9164
_cell_measurement_temperature    120
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.00
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.9560
_exptl_absorpt_correction_T_min  0.8433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1232
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 1 0.0255
1 -1 -1 0.0255
1 1 -1 0.0575
-1 -1 1 0.0575
0 0 -1 0.0095
0 0 1 0.0095

_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.019
_exptl_crystal_size_rad          0.030
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0815
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            33470
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.119
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
 2109 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7381
_reflns_number_total             11409
_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         11409
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1007
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0448P)²+2.0185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1181
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C41(H41A,H41B), C9(H9A,H9B), C8(H8A,H8B), C10(H10A,H10B),
 C40(H40A,H40B), C63(H63A,H63B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C21(H21), C38(H38), C42(H42), C19(H19), C47(H47), C5(H5), C11(H11),
 C52(H52), C44(H44), C46(H46), C4(H4), C3(H3), C2(H2), C45(H45), C15(H15),
 C33(H33), C36(H36), C16(H16), C14(H14), C50(H50), C13(H13), C35(H35), C34(H34)
2.c Idealised Me refined as rotating group:
 C62(H62A,H62B,H62C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C26(H26A,H26B,H26C), C60(H60A,H60B,H60C), C25(H25A,H25B,H25C), C27(H27A,
 H27B,H27C), C61(H61A,H61B,H61C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C),
 C56(H56A,H56B,H56C), C64(H64A,H64B,H64C)
2.d Idealised tetrahedral OH refined as rotating group:
 O9(H9)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.60659(4) 0.13363(4) 0.70144(2) 0.01699(12) Uani 1 1 d . . . . .
Co2 Co 1.01121(4) 0.73205(4) 0.75574(2) 0.01783(12) Uani 1 1 d . . . . .
O8 O 1.07566(19) 0.79940(19) 0.82953(9) 0.0179(5) Uani 1 1 d . . . . .
O2 O 0.70469(19) 0.09361(19) 0.76605(9) 0.0190(5) Uani 1 1 d . . . . .
O7 O 0.87221(19) 0.63891(19) 0.78472(9) 0.0190(5) Uani 1 1 d . . . . .
O4 O 0.51010(19) 0.16040(19) 0.63284(9) 0.0181(5) Uani 1 1 d . . . . .
O3 O 0.51239(19) -0.03556(19) 0.68722(9) 0.0176(5) Uani 1 1 d . . . . .
O6 O 0.94786(19) 0.6576(2) 0.68427(9) 0.0207(5) Uani 1 1 d . . . . .
O1 O 0.72404(19) 0.08854(19) 0.66219(9) 0.0199(5) Uani 1 1 d . . . . .
O5 O 1.08634(19) 0.5966(2) 0.77182(10) 0.0220(5) Uani 1 1 d . . . . .
N3 N 1.1545(2) 0.8303(2) 0.73357(11) 0.0181(6) Uani 1 1 d . . . . .
N2 N 0.4803(2) 0.1674(2) 0.74041(11) 0.0180(6) Uani 1 1 d . . . . .
N1 N 0.6918(2) 0.3040(2) 0.71461(11) 0.0175(6) Uani 1 1 d . . . . .
N4 N 0.9210(2) 0.8599(2) 0.74114(11) 0.0179(6) Uani 1 1 d . . . . .
O9 O 0.8033(2) 0.3053(3) 0.84553(12) 0.0433(7) Uani 1 1 d . . . . .
H9 H 0.781818 0.249219 0.819805 0.065 Uiso 1 1 calc R U . . .
C39 C 1.1401(3) 0.9467(3) 0.70924(14) 0.0219(8) Uani 1 1 d . . . . .
H39A H 1.072077 0.929084 0.676407 0.026 Uiso 1 1 calc R U . . .
H39B H 1.219460 0.986701 0.697503 0.026 Uiso 1 1 calc R U . . .
C7 C 0.8040(3) 0.3466(3) 0.70623(14) 0.0204(8) Uani 1 1 d . . . . .
H7 H 0.840394 0.431022 0.718015 0.025 Uiso 1 1 calc R U . . .
C18 C 0.4330(3) -0.0489(3) 0.64090(14) 0.0169(7) Uani 1 1 d . . . . .
C21 C 0.2676(3) -0.0605(3) 0.54272(14) 0.0204(8) Uani 1 1 d . . . . .
H21 H 0.210558 -0.067455 0.508752 0.025 Uiso 1 1 calc R U . . .
C43 C 0.7535(3) 0.7276(3) 0.67610(14) 0.0187(7) Uani 1 1 d . . . . .
C38 C 1.2655(3) 0.8081(3) 0.74435(14) 0.0215(8) Uani 1 1 d . . . . .
H38 H 1.332306 0.868593 0.735200 0.026 Uiso 1 1 calc R U . . .
C6 C 0.8798(3) 0.2802(3) 0.68101(14) 0.0205(8) Uani 1 1 d . . . . .
C17 C 0.6509(3) 0.0304(3) 0.80297(14) 0.0184(7) Uani 1 1 d . . . . .
C42 C 0.8109(3) 0.8396(3) 0.71024(13) 0.0171(7) Uani 1 1 d . . . . .
H42 H 0.764848 0.902907 0.710054 0.020 Uiso 1 1 calc R U . . .
C37 C 1.2988(3) 0.7020(3) 0.76864(14) 0.0219(8) Uani 1 1 d . . . . .
C23 C 0.4334(3) 0.0594(3) 0.61017(14) 0.0169(7) Uani 1 1 d . . . . .
C19 C 0.3467(3) -0.1610(3) 0.62165(14) 0.0173(7) Uani 1 1 d . . . . .
H19 H 0.347877 -0.232190 0.641822 0.021 Uiso 1 1 calc R U . . .
C24 C 0.1587(3) -0.2845(3) 0.55232(14) 0.0219(8) Uani 1 1 d . . . . .
C47 C 0.7723(3) 0.5527(3) 0.61939(14) 0.0209(8) Uani 1 1 d . . . . .
H47 H 0.821593 0.500921 0.606740 0.025 Uiso 1 1 calc R U . . .
C32 C 1.2073(3) 0.6012(3) 0.78110(14) 0.0227(8) Uani 1 1 d . . . . .
C12 C 0.5341(3) 0.0437(3) 0.81576(14) 0.0208(8) Uani 1 1 d . . . . .
C41 C 0.9782(3) 0.9856(3) 0.76662(14) 0.0195(7) Uani 1 1 d . . . . .
H41A H 0.987681 0.984846 0.807082 0.023 Uiso 1 1 calc R U . . .
H41B H 0.922164 1.041921 0.754168 0.023 Uiso 1 1 calc R U . . .
C53 C 1.0293(3) 0.7801(3) 0.92087(15) 0.0207(8) Uani 1 1 d . . . . .
C48 C 0.8289(3) 0.6473(3) 0.66144(14) 0.0192(7) Uani 1 1 d . . . . .
C5 C 1.0006(3) 0.3461(3) 0.67467(15) 0.0252(8) Uani 1 1 d . . . . .
H5 H 1.030058 0.429565 0.689407 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4923(3) 0.3744(3) 0.70486(15) 0.0223(8) Uani 1 1 d . . . . .
H9A H 0.493848 0.370418 0.664980 0.027 Uiso 1 1 calc R U . . .
H9B H 0.457910 0.446628 0.713705 0.027 Uiso 1 1 calc R U . . .
C49 C 0.8912(3) 0.6589(3) 0.83759(14) 0.0189(8) Uani 1 1 d . . . . .
C22 C 0.3502(3) 0.0512(3) 0.55835(14) 0.0186(7) Uani 1 1 d . . . . .
C1 C 0.8347(3) 0.1560(3) 0.65885(13) 0.0184(7) Uani 1 1 d . . . . .
C11 C 0.4637(3) 0.1237(3) 0.78638(14) 0.0206(8) Uani 1 1 d . . . . .
H11 H 0.398922 0.146273 0.802566 0.025 Uiso 1 1 calc R U . . .
C52 C 0.9426(3) 0.7189(3) 0.94953(15) 0.0231(8) Uani 1 1 d . . . . .
H52 H 0.956121 0.739938 0.987957 0.028 Uiso 1 1 calc R U . . .
C44 C 0.6259(3) 0.7078(3) 0.65125(14) 0.0222(8) Uani 1 1 d . . . . .
H44 H 0.576550 0.762607 0.661166 0.027 Uiso 1 1 calc R U . . .
C28 C 0.3593(3) 0.1616(3) 0.52259(14) 0.0199(8) Uani 1 1 d . . . . .
C46 C 0.6462(3) 0.5346(3) 0.59649(14) 0.0248(8) Uani 1 1 d . . . . .
H46 H 0.609599 0.468974 0.568967 0.030 Uiso 1 1 calc R U . . .
C4 C 1.0760(3) 0.2913(3) 0.64752(15) 0.0259(8) Uani 1 1 d . . . . .
H4 H 1.156577 0.336494 0.643086 0.031 Uiso 1 1 calc R U . . .
C3 C 1.0325(3) 0.1690(3) 0.62674(15) 0.0247(8) Uani 1 1 d . . . . .
H3 H 1.084420 0.130290 0.608296 0.030 Uiso 1 1 calc R U . . .
C54 C 1.0035(3) 0.7500(3) 0.86275(14) 0.0180(7) Uani 1 1 d . . . . .
C55 C 0.7493(3) 0.5610(3) 0.96468(15) 0.0272(9) Uani 1 1 d . . . . .
C8 C 0.6268(3) 0.3924(3) 0.73687(15) 0.0222(8) Uani 1 1 d . . . . .
H8A H 0.673675 0.478016 0.734377 0.027 Uiso 1 1 calc R U . . .
H8B H 0.624778 0.379737 0.776114 0.027 Uiso 1 1 calc R U . . .
C59 C 1.1493(3) 0.8740(3) 0.94821(14) 0.0238(8) Uani 1 1 d . . . . .
C2 C 0.9153(3) 0.1026(3) 0.63232(14) 0.0216(8) Uani 1 1 d . . . . .
H2 H 0.888462 0.018708 0.617889 0.026 Uiso 1 1 calc R U . . .
C45 C 0.5715(3) 0.6105(3) 0.61283(15) 0.0255(8) Uani 1 1 d . . . . .
H45 H 0.484084 0.595109 0.597629 0.031 Uiso 1 1 calc R U . . .
C20 C 0.2608(3) -0.1680(3) 0.57385(14) 0.0191(7) Uani 1 1 d . . . . .
C62 C 1.1536(3) 0.9994(3) 0.92333(16) 0.0322(9) Uani 1 1 d . . . . .
H62A H 1.230607 1.058473 0.941105 0.048 Uiso 1 1 calc R U . . .
H62B H 1.079787 1.030480 0.929199 0.048 Uiso 1 1 calc R U . . .
H62C H 1.153070 0.989160 0.883813 0.048 Uiso 1 1 calc R U . . .
C51 C 0.8336(3) 0.6259(3) 0.92629(15) 0.0226(8) Uani 1 1 d . . . . .
C15 C 0.6680(3) -0.1082(3) 0.87592(14) 0.0237(8) Uani 1 1 d . . . . .
H15 H 0.713714 -0.160921 0.895969 0.028 Uiso 1 1 calc R U . . .
C10 C 0.4055(3) 0.2562(3) 0.71815(15) 0.0214(8) Uani 1 1 d . . . . .
H10A H 0.355850 0.277169 0.745403 0.026 Uiso 1 1 calc R U . . .
H10B H 0.345822 0.217841 0.684369 0.026 Uiso 1 1 calc R U . . .
C33 C 1.2509(3) 0.5004(3) 0.80423(16) 0.0309(9) Uani 1 1 d . . . . .
H33 H 1.192043 0.430106 0.811848 0.037 Uiso 1 1 calc R U . . .
C36 C 1.4274(3) 0.6989(3) 0.77994(16) 0.0311(9) Uani 1 1 d . . . . .
H36 H 1.487742 0.765932 0.770726 0.037 Uiso 1 1 calc R U . . .
C30 C 0.3222(3) 0.2711(3) 0.55071(15) 0.0255(8) Uani 1 1 d . . . . .
H30A H 0.378917 0.296597 0.586157 0.038 Uiso 1 1 calc R U . . .
H30B H 0.235205 0.245726 0.556657 0.038 Uiso 1 1 calc R U . . .
H30C H 0.328945 0.340581 0.527208 0.038 Uiso 1 1 calc R U . . .
C16 C 0.7152(3) -0.0477(3) 0.83456(14) 0.0221(8) Uani 1 1 d . . . . .
H16 H 0.793741 -0.058507 0.826794 0.026 Uiso 1 1 calc R U . . .
C14 C 0.5534(3) -0.0944(3) 0.88951(15) 0.0265(8) Uani 1 1 d . . . . .
H14 H 0.521121 -0.136359 0.918549 0.032 Uiso 1 1 calc R U . . .
C50 C 0.8093(3) 0.5974(3) 0.87078(15) 0.0214(8) Uani 1 1 d . . . . .
H50 H 0.737047 0.535983 0.854471 0.026 Uiso 1 1 calc R U . . .
C40 C 1.1083(3) 1.0337(3) 0.75110(14) 0.0215(8) Uani 1 1 d . . . . .
H40A H 1.110310 1.115258 0.735857 0.026 Uiso 1 1 calc R U . . .
H40B H 1.173811 1.045745 0.784784 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4892(3) -0.0181(3) 0.85949(15) 0.0258(8) Uani 1 1 d . . . . .
H13 H 0.412006 -0.006643 0.868564 0.031 Uiso 1 1 calc R U . . .
C29 C 0.4954(3) 0.2014(3) 0.51204(15) 0.0261(8) Uani 1 1 d . . . . .
H29A H 0.501181 0.270876 0.488555 0.039 Uiso 1 1 calc R U . . .
H29B H 0.517986 0.131658 0.493727 0.039 Uiso 1 1 calc R U . . .
H29C H 0.553523 0.226727 0.547147 0.039 Uiso 1 1 calc R U . . .
C31 C 0.2720(3) 0.1290(3) 0.46658(14) 0.0249(8) Uani 1 1 d . . . . .
H31A H 0.184416 0.103991 0.471817 0.037 Uiso 1 1 calc R U . . .
H31B H 0.294501 0.060608 0.447235 0.037 Uiso 1 1 calc R U . . .
H31C H 0.281142 0.201325 0.444788 0.037 Uiso 1 1 calc R U . . .
C26 C 0.0287(3) -0.2500(3) 0.54686(16) 0.0317(9) Uani 1 1 d . . . . .
H26A H 0.016387 -0.222118 0.583120 0.048 Uiso 1 1 calc R U . . .
H26B H -0.037944 -0.322715 0.531982 0.048 Uiso 1 1 calc R U . . .
H26C H 0.025351 -0.183457 0.522039 0.048 Uiso 1 1 calc R U . . .
C60 C 1.2651(3) 0.8248(3) 0.93940(16) 0.0292(9) Uani 1 1 d . . . . .
H60A H 1.263152 0.811024 0.899921 0.044 Uiso 1 1 calc R U . . .
H60B H 1.263903 0.746646 0.956764 0.044 Uiso 1 1 calc R U . . .
H60C H 1.342113 0.885527 0.955909 0.044 Uiso 1 1 calc R U . . .
C25 C 0.1760(3) -0.3311(3) 0.49563(15) 0.0311(9) Uani 1 1 d . . . . .
H25A H 0.177248 -0.264166 0.470819 0.047 Uiso 1 1 calc R U . . .
H25B H 0.106029 -0.400906 0.480607 0.047 Uiso 1 1 calc R U . . .
H25C H 0.255794 -0.358160 0.499287 0.047 Uiso 1 1 calc R U . . .
C27 C 0.1608(3) -0.3878(3) 0.59135(16) 0.0301(9) Uani 1 1 d . . . . .
H27A H 0.243851 -0.408456 0.596813 0.045 Uiso 1 1 calc R U . . .
H27B H 0.096000 -0.461162 0.575507 0.045 Uiso 1 1 calc R U . . .
H27C H 0.143832 -0.360187 0.626780 0.045 Uiso 1 1 calc R U . . .
C35 C 1.4674(3) 0.6015(4) 0.80389(17) 0.0373(10) Uani 1 1 d . . . . .
H35 H 1.554655 0.601384 0.812205 0.045 Uiso 1 1 calc R U . . .
C61 C 1.1561(4) 0.8937(4) 1.01020(15) 0.0352(10) Uani 1 1 d . . . . .
H61A H 1.235485 0.951298 1.026494 0.053 Uiso 1 1 calc R U . . .
H61B H 1.152283 0.814295 1.026724 0.053 Uiso 1 1 calc R U . . .
H61C H 1.085031 0.928170 1.017096 0.053 Uiso 1 1 calc R U . . .
C57 C 0.6450(3) 0.4551(4) 0.93464(17) 0.0432(11) Uani 1 1 d . . . . .
H57A H 0.588316 0.488056 0.907049 0.065 Uiso 1 1 calc R U . . .
H57B H 0.597252 0.413071 0.961097 0.065 Uiso 1 1 calc R U . . .
H57C H 0.682478 0.396006 0.916465 0.065 Uiso 1 1 calc R U . . .
C63 C 0.9356(4) 0.3519(4) 0.8539(2) 0.0476(12) Uani 1 1 d . . . . .
H63A H 0.960757 0.414795 0.885557 0.057 Uiso 1 1 calc R U . . .
H63B H 0.957246 0.393453 0.821034 0.057 Uiso 1 1 calc R U . . .
C34 C 1.3774(3) 0.5027(3) 0.81582(17) 0.0359(10) Uani 1 1 d . . . . .
H34 H 1.404449 0.434773 0.832503 0.043 Uiso 1 1 calc R U . . .
C58 C 0.6905(4) 0.6561(4) 0.99148(19) 0.0468(12) Uani 1 1 d . . . . .
H58A H 0.757658 0.723349 1.011273 0.070 Uiso 1 1 calc R U . . .
H58B H 0.639741 0.615708 1.017295 0.070 Uiso 1 1 calc R U . . .
H58C H 0.636703 0.689756 0.962952 0.070 Uiso 1 1 calc R U . . .
C56 C 0.8297(4) 0.5060(4) 1.01030(17) 0.0393(10) Uani 1 1 d . . . . .
H56A H 0.863178 0.441161 0.993967 0.059 Uiso 1 1 calc R U . . .
H56B H 0.777404 0.470440 1.036505 0.059 Uiso 1 1 calc R U . . .
H56C H 0.899770 0.571403 1.029478 0.059 Uiso 1 1 calc R U . . .
C64 C 1.0085(4) 0.2544(4) 0.86455(19) 0.0471(12) Uani 1 1 d . . . . .
H64A H 0.991238 0.196774 0.831798 0.071 Uiso 1 1 calc R U . . .
H64B H 0.983724 0.209312 0.895657 0.071 Uiso 1 1 calc R U . . .
H64C H 1.098837 0.292762 0.873199 0.071 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.894(2) . ?
Co1 O4 1.912(2) . ?
Co1 O3 1.929(2) . ?
Co1 O1 1.884(2) . ?
Co1 N2 1.917(3) . ?
Co1 N1 1.912(3) . ?
Co2 O8 1.906(2) . ?
Co2 O7 1.922(2) . ?
Co2 O6 1.878(2) . ?
Co2 O5 1.887(2) . ?
Co2 N3 1.897(3) . ?
Co2 N4 1.909(3) . ?
O8 C54 1.297(4) . ?
O2 C17 1.317(4) . ?
O7 C49 1.293(4) . ?
O4 C23 1.294(4) . ?
O3 C18 1.301(4) . ?
O6 C48 1.317(4) . ?
O1 C1 1.307(4) . ?
O5 C32 1.306(4) . ?
N3 C39 1.471(4) . ?
N3 C38 1.287(4) . ?
N2 C11 1.280(4) . ?
N2 C10 1.478(4) . ?
N1 C7 1.283(4) . ?
N1 C8 1.475(4) . ?
N4 C42 1.290(4) . ?
N4 C41 1.472(4) . ?
O9 H9 0.8400 . ?
O9 C63 1.418(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.525(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.428(4) . ?
C18 C23 1.445(4) . ?
C18 C19 1.407(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(4) . ?
C21 C20 1.437(4) . ?
C43 C42 1.437(4) . ?
C43 C48 1.419(4) . ?
C43 C44 1.404(4) . ?
C38 H38 0.9500 . ?
C38 C37 1.428(5) . ?
C6 C5 1.415(4) . ?
C6 C1 1.417(4) . ?
C17 C12 1.416(4) . ?
C17 C16 1.409(4) . ?
C42 H42 0.9500 . ?
C37 C32 1.420(5) . ?
C37 C36 1.407(4) . ?
C23 C22 1.431(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(4) . ?
C24 C20 1.533(4) . ?
C24 C26 1.547(4) . ?
C24 C25 1.535(5) . ?
C24 C27 1.527(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.412(5) . ?
C47 C46 1.378(5) . ?
C32 C33 1.410(5) . ?
C12 C11 1.437(5) . ?
C12 C13 1.407(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.541(4) . ?
C53 C52 1.368(4) . ?
C53 C54 1.431(5) . ?
C53 C59 1.534(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.527(4) . ?
C9 C10 1.533(4) . ?
C49 C54 1.450(4) . ?
C49 C50 1.411(4) . ?
C22 C28 1.533(4) . ?
C1 C2 1.404(4) . ?
C11 H11 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.426(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.373(5) . ?
C28 C30 1.541(5) . ?
C28 C29 1.544(4) . ?
C28 C31 1.529(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.392(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.386(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.378(4) . ?
C55 C51 1.536(5) . ?
C55 C57 1.525(5) . ?
C55 C58 1.536(5) . ?
C55 C56 1.540(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C59 C62 1.535(5) . ?
C59 C60 1.537(5) . ?
C59 C61 1.529(5) . ?
C2 H2 0.9500 . ?
C45 H45 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C51 C50 1.367(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.362(5) . ?
C15 C14 1.401(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C34 1.371(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.368(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C16 H16 0.9500 . ?
C14 H14 0.9500 . ?
C14 C13 1.374(5) . ?
C50 H50 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C13 H13 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C34 1.392(5) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.484(5) . ?
C34 H34 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
O2 Co1 O4 174.61(10) . . ?
O2 Co1 O3 91.11(9) . . ?
O2 Co1 N2 92.39(10) . . ?
O2 Co1 N1 91.03(10) . . ?
O4 Co1 O3 85.15(9) . . ?
O4 Co1 N2 91.38(10) . . ?
O1 Co1 O2 87.66(10) . . ?
O1 Co1 O4 88.30(9) . . ?
O1 Co1 O3 87.31(9) . . ?
O1 Co1 N2 175.88(11) . . ?
O1 Co1 N1 94.85(10) . . ?
N2 Co1 O3 88.57(10) . . ?
N1 Co1 O4 92.86(10) . . ?
N1 Co1 O3 177.02(10) . . ?
N1 Co1 N2 89.27(11) . . ?
O8 Co2 O7 85.45(9) . . ?
O8 Co2 N4 91.46(11) . . ?
O6 Co2 O8 177.06(10) . . ?
O6 Co2 O7 93.04(10) . . ?
O6 Co2 O5 88.46(10) . . ?
O6 Co2 N3 92.05(11) . . ?
O6 Co2 N4 91.06(11) . . ?
O5 Co2 O8 88.89(10) . . ?
O5 Co2 O7 85.06(9) . . ?
O5 Co2 N3 94.88(10) . . ?
O5 Co2 N4 174.58(10) . . ?
N3 Co2 O8 89.46(10) . . ?
N3 Co2 O7 174.91(11) . . ?
N3 Co2 N4 90.53(11) . . ?
N4 Co2 O7 89.58(10) . . ?
C54 O8 Co2 111.3(2) . . ?
C17 O2 Co1 120.96(19) . . ?
C49 O7 Co2 110.46(19) . . ?
C23 O4 Co1 111.6(2) . . ?
C18 O3 Co1 110.39(19) . . ?
C48 O6 Co2 121.0(2) . . ?
C1 O1 Co1 126.4(2) . . ?
C32 O5 Co2 125.4(2) . . ?
C39 N3 Co2 117.5(2) . . ?
C38 N3 Co2 123.6(2) . . ?
C38 N3 C39 118.4(3) . . ?
C11 N2 Co1 123.4(2) . . ?
C11 N2 C10 118.6(3) . . ?
C10 N2 Co1 117.9(2) . . ?
C7 N1 Co1 124.0(2) . . ?
C7 N1 C8 117.4(3) . . ?
C8 N1 Co1 118.6(2) . . ?
C42 N4 Co2 122.3(2) . . ?
C42 N4 C41 118.8(3) . . ?
C41 N4 Co2 118.9(2) . . ?
C63 O9 H9 109.5 . . ?
N3 C39 H39A 109.6 . . ?
N3 C39 H39B 109.6 . . ?
N3 C39 C40 110.1(3) . . ?
H39A C39 H39B 108.2 . . ?
C40 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
N1 C7 H7 116.7 . . ?
N1 C7 C6 126.7(3) . . ?
C6 C7 H7 116.7 . . ?
O3 C18 C23 116.8(3) . . ?
O3 C18 C19 122.8(3) . . ?
C19 C18 C23 120.4(3) . . ?
C22 C21 H21 117.5 . . ?
C22 C21 C20 124.9(3) . . ?
C20 C21 H21 117.5 . . ?
C48 C43 C42 120.1(3) . . ?
C44 C43 C42 119.0(3) . . ?
C44 C43 C48 120.2(3) . . ?
N3 C38 H38 116.6 . . ?
N3 C38 C37 126.7(3) . . ?
C37 C38 H38 116.6 . . ?
C5 C6 C7 117.5(3) . . ?
C5 C6 C1 119.9(3) . . ?
C1 C6 C7 122.5(3) . . ?
O2 C17 C12 123.0(3) . . ?
O2 C17 C16 119.5(3) . . ?
C16 C17 C12 117.3(3) . . ?
N4 C42 C43 124.3(3) . . ?
N4 C42 H42 117.9 . . ?
C43 C42 H42 117.9 . . ?
C32 C37 C38 122.4(3) . . ?
C36 C37 C38 117.8(3) . . ?
C36 C37 C32 119.9(3) . . ?
O4 C23 C18 116.1(3) . . ?
O4 C23 C22 124.0(3) . . ?
C22 C23 C18 119.9(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.9 . . ?
C20 C24 C26 108.1(3) . . ?
C20 C24 C25 109.9(3) . . ?
C25 C24 C26 109.2(3) . . ?
C27 C24 C20 112.2(3) . . ?
C27 C24 C26 108.0(3) . . ?
C27 C24 C25 109.3(3) . . ?
C48 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C46 C47 C48 120.7(3) . . ?
O5 C32 C37 123.8(3) . . ?
O5 C32 C33 118.8(3) . . ?
C33 C32 C37 117.5(3) . . ?
C17 C12 C11 120.9(3) . . ?
C13 C12 C17 119.4(3) . . ?
C13 C12 C11 119.6(3) . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
N4 C41 C40 110.8(3) . . ?
H41A C41 H41B 108.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C52 C53 C54 116.1(3) . . ?
C52 C53 C59 123.3(3) . . ?
C54 C53 C59 120.6(3) . . ?
O6 C48 C43 123.6(3) . . ?
O6 C48 C47 118.9(3) . . ?
C47 C48 C43 117.4(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.4 . . ?
H9A C9 H9B 107.9 . . ?
C8 C9 H9A 109.1 . . ?
C8 C9 H9B 109.1 . . ?
C8 C9 C10 112.3(3) . . ?
C10 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
O7 C49 C54 116.7(3) . . ?
O7 C49 C50 123.5(3) . . ?
C50 C49 C54 119.8(3) . . ?
C21 C22 C23 116.2(3) . . ?
C21 C22 C28 123.4(3) . . ?
C23 C22 C28 120.4(3) . . ?
O1 C1 C6 124.1(3) . . ?
O1 C1 C2 118.6(3) . . ?
C2 C1 C6 117.4(3) . . ?
N2 C11 C12 126.0(3) . . ?
N2 C11 H11 117.0 . . ?
C12 C11 H11 117.0 . . ?
C53 C52 H52 117.4 . . ?
C53 C52 C51 125.2(3) . . ?
C51 C52 H52 117.4 . . ?
C43 C44 H44 119.5 . . ?
C45 C44 C43 121.0(3) . . ?
C45 C44 H44 119.5 . . ?
C22 C28 C30 110.9(3) . . ?
C22 C28 C29 109.2(3) . . ?
C30 C28 C29 109.9(3) . . ?
C31 C28 C22 111.9(3) . . ?
C31 C28 C30 107.5(3) . . ?
C31 C28 C29 107.4(3) . . ?
C47 C46 H46 119.3 . . ?
C47 C46 C45 121.4(3) . . ?
C45 C46 H46 119.3 . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.9(3) . . ?
C3 C4 H4 120.6 . . ?
C4 C3 H3 119.4 . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3 119.4 . . ?
O8 C54 C53 124.0(3) . . ?
O8 C54 C49 115.9(3) . . ?
C53 C54 C49 120.1(3) . . ?
C51 C55 C58 109.3(3) . . ?
C51 C55 C56 109.4(3) . . ?
C57 C55 C51 112.4(3) . . ?
C57 C55 C58 109.6(3) . . ?
C57 C55 C56 107.5(3) . . ?
C58 C55 C56 108.6(3) . . ?
N1 C8 C9 110.4(3) . . ?
N1 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C53 C59 C62 110.2(3) . . ?
C53 C59 C60 109.1(3) . . ?
C62 C59 C60 109.8(3) . . ?
C61 C59 C53 111.7(3) . . ?
C61 C59 C62 108.3(3) . . ?
C61 C59 C60 107.6(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.3 . . ?
C44 C45 C46 119.0(3) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C21 C20 C24 118.8(3) . . ?
C19 C20 C21 118.1(3) . . ?
C19 C20 C24 123.1(3) . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C52 C51 C55 118.7(3) . . ?
C50 C51 C52 118.6(3) . . ?
C50 C51 C55 122.7(3) . . ?
C16 C15 H15 119.3 . . ?
C16 C15 C14 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
N2 C10 C9 110.4(3) . . ?
N2 C10 H10A 109.6 . . ?
N2 C10 H10B 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.7 . . ?
C37 C36 H36 119.3 . . ?
C35 C36 C37 121.5(4) . . ?
C35 C36 H36 119.3 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 C16 H16 119.1 . . ?
C15 C16 C17 121.9(3) . . ?
C15 C16 H16 119.1 . . ?
C15 C14 H14 121.1 . . ?
C13 C14 C15 117.9(3) . . ?
C13 C14 H14 121.1 . . ?
C49 C50 H50 119.9 . . ?
C51 C50 C49 120.2(3) . . ?
C51 C50 H50 119.9 . . ?
C39 C40 C41 113.3(3) . . ?
C39 C40 H40A 108.9 . . ?
C39 C40 H40B 108.9 . . ?
C41 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.2(3) . . ?
C14 C13 H13 118.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C35 H35 120.8 . . ?
C36 C35 C34 118.5(3) . . ?
C34 C35 H35 120.8 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O9 C63 H63A 109.0 . . ?
O9 C63 H63B 109.0 . . ?
O9 C63 C64 113.1(3) . . ?
H63A C63 H63B 107.8 . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
C33 C34 C35 122.0(3) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O2 C17 C12 -35.4(4) . . . . ?
Co1 O2 C17 C16 149.5(2) . . . . ?
Co1 O4 C23 C18 1.8(3) . . . . ?
Co1 O4 C23 C22 -179.4(2) . . . . ?
Co1 O3 C18 C23 1.4(3) . . . . ?
Co1 O3 C18 C19 -176.2(2) . . . . ?
Co1 O1 C1 C6 -5.6(4) . . . . ?
Co1 O1 C1 C2 173.6(2) . . . . ?
Co1 N2 C11 C12 -0.4(5) . . . . ?
Co1 N2 C10 C9 -48.6(3) . . . . ?
Co1 N1 C7 C6 6.7(5) . . . . ?
Co1 N1 C8 C9 -47.7(3) . . . . ?
Co2 O8 C54 C53 178.6(2) . . . . ?
Co2 O8 C54 C49 -1.3(3) . . . . ?
Co2 O7 C49 C54 4.2(3) . . . . ?
Co2 O7 C49 C50 -175.8(2) . . . . ?
Co2 O6 C48 C43 25.8(4) . . . . ?
Co2 O6 C48 C47 -155.3(2) . . . . ?
Co2 O5 C32 C37 -14.5(5) . . . . ?
Co2 O5 C32 C33 166.2(2) . . . . ?
Co2 N3 C39 C40 62.6(3) . . . . ?
Co2 N3 C38 C37 7.3(5) . . . . ?
Co2 N4 C42 C43 -11.3(4) . . . . ?
Co2 N4 C41 C40 57.0(3) . . . . ?
O8 Co2 O5 C32 -69.7(3) . . . . ?
O8 Co2 N3 C39 -98.7(2) . . . . ?
O8 Co2 N3 C38 73.0(3) . . . . ?
O2 Co1 O1 C1 -79.1(3) . . . . ?
O2 C17 C12 C11 3.4(5) . . . . ?
O2 C17 C12 C13 -173.7(3) . . . . ?
O2 C17 C16 C15 175.2(3) . . . . ?
O7 Co2 O6 C48 47.4(2) . . . . ?
O7 Co2 O5 C32 -155.2(3) . . . . ?
O7 C49 C54 O8 -2.1(4) . . . . ?
O7 C49 C54 C53 178.1(3) . . . . ?
O7 C49 C50 C51 -178.1(3) . . . . ?
O4 Co1 O1 C1 104.5(3) . . . . ?
O4 C23 C22 C21 -174.5(3) . . . . ?
O4 C23 C22 C28 7.6(5) . . . . ?
O3 Co1 O2 C17 -49.2(2) . . . . ?
O3 Co1 O1 C1 -170.3(3) . . . . ?
O3 C18 C23 O4 -2.2(4) . . . . ?
O3 C18 C23 C22 178.9(3) . . . . ?
O3 C18 C19 C20 176.6(3) . . . . ?
O6 Co2 O5 C32 111.6(3) . . . . ?
O6 Co2 N3 C39 83.8(2) . . . . ?
O6 Co2 N3 C38 -104.5(3) . . . . ?
O1 Co1 O2 C17 -136.4(2) . . . . ?
O1 C1 C2 C3 179.1(3) . . . . ?
O5 Co2 O6 C48 132.4(2) . . . . ?
O5 Co2 N3 C39 172.5(2) . . . . ?
O5 Co2 N3 C38 -15.9(3) . . . . ?
O5 C32 C33 C34 -178.5(3) . . . . ?
N3 Co2 O6 C48 -132.8(2) . . . . ?
N3 Co2 O5 C32 19.7(3) . . . . ?
N3 C39 C40 C41 -66.1(4) . . . . ?
N3 C38 C37 C32 4.0(6) . . . . ?
N3 C38 C37 C36 -176.4(3) . . . . ?
N2 Co1 O2 C17 39.4(2) . . . . ?
N1 Co1 O2 C17 128.7(2) . . . . ?
N1 Co1 O1 C1 11.8(3) . . . . ?
N1 C7 C6 C5 178.6(3) . . . . ?
N1 C7 C6 C1 3.6(5) . . . . ?
N4 Co2 O6 C48 -42.2(2) . . . . ?
N4 Co2 N3 C39 -7.3(2) . . . . ?
N4 Co2 N3 C38 164.4(3) . . . . ?
N4 C41 C40 C39 5.8(4) . . . . ?
C39 N3 C38 C37 178.9(3) . . . . ?
C7 N1 C8 C9 133.6(3) . . . . ?
C7 C6 C5 C4 -175.6(3) . . . . ?
C7 C6 C1 O1 -4.3(5) . . . . ?
C7 C6 C1 C2 176.5(3) . . . . ?
C18 C23 C22 C21 4.3(4) . . . . ?
C18 C23 C22 C28 -173.6(3) . . . . ?
C18 C19 C20 C21 4.0(5) . . . . ?
C18 C19 C20 C24 -176.1(3) . . . . ?
C21 C22 C28 C30 116.2(3) . . . . ?
C21 C22 C28 C29 -122.5(3) . . . . ?
C21 C22 C28 C31 -3.8(4) . . . . ?
C43 C44 C45 C46 -3.3(5) . . . . ?
C38 N3 C39 C40 -109.6(3) . . . . ?
C38 C37 C32 O5 -0.2(5) . . . . ?
C38 C37 C32 C33 179.0(3) . . . . ?
C38 C37 C36 C35 179.0(3) . . . . ?
C6 C5 C4 C3 -0.7(5) . . . . ?
C6 C1 C2 C3 -1.6(5) . . . . ?
C17 C12 C11 N2 16.3(5) . . . . ?
C17 C12 C13 C14 -2.0(5) . . . . ?
C42 N4 C41 C40 -123.8(3) . . . . ?
C42 C43 C48 O6 11.4(5) . . . . ?
C42 C43 C48 C47 -167.6(3) . . . . ?
C42 C43 C44 C45 171.5(3) . . . . ?
C37 C32 C33 C34 2.3(6) . . . . ?
C37 C36 C35 C34 1.6(6) . . . . ?
C23 C18 C19 C20 -0.9(5) . . . . ?
C23 C22 C28 C30 -66.1(4) . . . . ?
C23 C22 C28 C29 55.2(4) . . . . ?
C23 C22 C28 C31 173.9(3) . . . . ?
C19 C18 C23 O4 175.5(3) . . . . ?
C19 C18 C23 C22 -3.4(5) . . . . ?
C47 C46 C45 C44 2.2(5) . . . . ?
C32 C37 C36 C35 -1.4(6) . . . . ?
C32 C33 C34 C35 -2.1(6) . . . . ?
C12 C17 C16 C15 -0.2(5) . . . . ?
C41 N4 C42 C43 169.5(3) . . . . ?
C53 C52 C51 C55 176.7(3) . . . . ?
C53 C52 C51 C50 -2.6(5) . . . . ?
C48 C43 C42 N4 -19.2(5) . . . . ?
C48 C43 C44 C45 0.5(5) . . . . ?
C48 C47 C46 C45 1.7(5) . . . . ?
C5 C6 C1 O1 -179.2(3) . . . . ?
C5 C6 C1 C2 1.6(5) . . . . ?
C5 C4 C3 C2 0.7(5) . . . . ?
C22 C21 C20 C19 -3.1(5) . . . . ?
C22 C21 C20 C24 177.0(3) . . . . ?
C1 C6 C5 C4 -0.4(5) . . . . ?
C11 N2 C10 C9 126.7(3) . . . . ?
C11 C12 C13 C14 -179.1(3) . . . . ?
C52 C53 C54 O8 179.9(3) . . . . ?
C52 C53 C54 C49 -0.2(4) . . . . ?
C52 C53 C59 C62 -122.9(3) . . . . ?
C52 C53 C59 C60 116.4(4) . . . . ?
C52 C53 C59 C61 -2.4(5) . . . . ?
C52 C51 C50 C49 0.2(5) . . . . ?
C44 C43 C42 N4 169.7(3) . . . . ?
C44 C43 C48 O6 -177.7(3) . . . . ?
C44 C43 C48 C47 3.4(5) . . . . ?
C46 C47 C48 O6 176.5(3) . . . . ?
C46 C47 C48 C43 -4.4(5) . . . . ?
C4 C3 C2 C1 0.5(5) . . . . ?
C54 C53 C52 C51 2.5(5) . . . . ?
C54 C53 C59 C62 58.4(4) . . . . ?
C54 C53 C59 C60 -62.2(4) . . . . ?
C54 C53 C59 C61 178.9(3) . . . . ?
C54 C49 C50 C51 1.9(5) . . . . ?
C55 C51 C50 C49 -179.0(3) . . . . ?
C8 N1 C7 C6 -174.6(3) . . . . ?
C8 C9 C10 N2 -22.1(4) . . . . ?
C59 C53 C52 C51 -176.2(3) . . . . ?
C59 C53 C54 O8 -1.3(5) . . . . ?
C59 C53 C54 C49 178.5(3) . . . . ?
C20 C21 C22 C23 -1.1(5) . . . . ?
C20 C21 C22 C28 176.7(3) . . . . ?
C15 C14 C13 C12 1.0(5) . . . . ?
C10 N2 C11 C12 -175.4(3) . . . . ?
C10 C9 C8 N1 73.1(4) . . . . ?
C36 C37 C32 O5 -179.8(3) . . . . ?
C36 C37 C32 C33 -0.6(5) . . . . ?
C36 C35 C34 C33 0.1(6) . . . . ?
C16 C17 C12 C11 178.6(3) . . . . ?
C16 C17 C12 C13 1.5(5) . . . . ?
C16 C15 C14 C13 0.4(5) . . . . ?
C14 C15 C16 C17 -0.8(5) . . . . ?
C50 C49 C54 O8 178.0(3) . . . . ?
C50 C49 C54 C53 -1.9(5) . . . . ?
C13 C12 C11 N2 -166.6(3) . . . . ?
C26 C24 C20 C21 -58.5(4) . . . . ?
C26 C24 C20 C19 121.6(3) . . . . ?
C25 C24 C20 C21 60.6(4) . . . . ?
C25 C24 C20 C19 -119.3(4) . . . . ?
C27 C24 C20 C21 -177.5(3) . . . . ?
C27 C24 C20 C19 2.6(5) . . . . ?
C57 C55 C51 C52 -173.9(3) . . . . ?
C57 C55 C51 C50 5.3(5) . . . . ?
C58 C55 C51 C52 64.2(4) . . . . ?
C58 C55 C51 C50 -116.5(4) . . . . ?
C56 C55 C51 C52 -54.6(4) . . . . ?
C56 C55 C51 C50 124.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sus-jm-060_3d
_database_code_depnum_ccdc_archive 'CCDC 2415161'
loop_
_audit_author_name
_audit_author_address
'Luca Carrella'
;Department of Chemistry, Johannes Gutenberg University of Mainz
Germany
;
_audit_update_record             
;
2025-01-07 deposited with the CCDC.	2025-05-19 downloaded from the CCDC.
;
_audit_creation_date             2023-10-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H16 Br4 Co N2 O4, C6 H16 N'
_chemical_formula_sum            'C29 H32 Br4 Co N3 O4'
_chemical_formula_weight         865.14
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   14.9353(5)
_cell_length_b                   9.62770(22)
_cell_length_c                   21.1281(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.844(3)
_cell_angle_gamma                90.00
_cell_volume                     3001.93(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    72986
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.74
_cell_measurement_theta_min      1.57
_shelx_estimated_absorpt_T_max   0.594
_shelx_estimated_absorpt_T_min   0.320
_exptl_absorpt_coefficient_mu    5.94
_exptl_absorpt_correction_T_max  0.1188
_exptl_absorpt_correction_T_min  0.0583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.098
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0351
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.753
_diffrn_reflns_theta_min         2.330
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7694
_reflns_number_total             9550
_reflns_special_details          
;
Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.291
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         9550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0439
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0624P)²+4.6164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1153
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N3(H3A)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C24(H24A,H24B), C26(H26A,H26B),
 C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16)
2.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.48728(2) 0.28190(3) 0.68176(2) 0.01966(8) Uani 1 1 d . . . . .
Br2 Br 0.63008(2) 0.52308(4) 0.75184(2) 0.02357(8) Uani 1 1 d . . . . .
Br3 Br 0.57212(2) 0.85747(4) 0.73273(2) 0.02266(8) Uani 1 1 d . . . . .
Br4 Br 0.37148(2) 0.93736(3) 0.64933(2) 0.02242(8) Uani 1 1 d . . . . .
Co1 Co 0.21236(3) 0.51129(4) 0.56990(2) 0.01297(9) Uani 1 1 d . . . . .
O1 O 0.25218(14) 0.5188(2) 0.48764(10) 0.0168(4) Uani 1 1 d . . . . .
O2 O 0.15470(14) 0.3396(2) 0.54615(10) 0.0166(4) Uani 1 1 d . . . . .
O3 O 0.32280(14) 0.4173(2) 0.60166(10) 0.0162(4) Uani 1 1 d . . . . .
O4 O 0.27517(13) 0.6795(2) 0.59091(10) 0.0163(4) Uani 1 1 d . . . . .
N1 N 0.10262(16) 0.6089(3) 0.54114(11) 0.0155(5) Uani 1 1 d . . . . .
N2 N 0.17746(17) 0.5036(3) 0.65307(12) 0.0162(5) Uani 1 1 d . . . . .
C1 C 0.22877(19) 0.6177(3) 0.44539(14) 0.0156(5) Uani 1 1 d . . . . .
C2 C 0.2814(2) 0.6414(3) 0.39598(14) 0.0184(6) Uani 1 1 d . . . . .
H2 H 0.335040 0.588610 0.395420 0.022 Uiso 1 1 calc R U . . .
C3 C 0.2568(2) 0.7389(4) 0.34877(15) 0.0228(6) Uani 1 1 d . . . . .
H3 H 0.293475 0.751705 0.316265 0.027 Uiso 1 1 calc R U . . .
C4 C 0.1788(2) 0.8194(4) 0.34796(15) 0.0245(7) Uani 1 1 d . . . . .
H4 H 0.162407 0.886796 0.315407 0.029 Uiso 1 1 calc R U . . .
C5 C 0.1261(2) 0.7991(4) 0.39517(15) 0.0235(6) Uani 1 1 d . . . . .
H5 H 0.072316 0.852181 0.394448 0.028 Uiso 1 1 calc R U . . .
C6 C 0.1500(2) 0.7016(3) 0.44453(14) 0.0176(6) Uani 1 1 d . . . . .
C7 C 0.08848(19) 0.6842(3) 0.49034(14) 0.0166(5) Uani 1 1 d . . . . .
H7 H 0.032497 0.732647 0.482203 0.020 Uiso 1 1 calc R U . . .
C8 C 0.0285(2) 0.5934(4) 0.57883(14) 0.0189(6) Uani 1 1 d . . . . .
H8A H 0.015856 0.493235 0.583456 0.023 Uiso 1 1 calc R U . . .
H8B H -0.026856 0.636782 0.555167 0.023 Uiso 1 1 calc R U . . .
C9 C 0.0489(2) 0.6588(3) 0.64558(14) 0.0195(6) Uani 1 1 d . . . . .
H9A H 0.006789 0.619718 0.672842 0.023 Uiso 1 1 calc R U . . .
H9B H 0.037591 0.760059 0.641870 0.023 Uiso 1 1 calc R U . . .
C10 C 0.1471(2) 0.6344(3) 0.67850(14) 0.0183(6) Uani 1 1 d . . . . .
H10A H 0.186508 0.711985 0.669064 0.022 Uiso 1 1 calc R U . . .
H10B H 0.149546 0.627873 0.725494 0.022 Uiso 1 1 calc R U . . .
C11 C 0.1635(2) 0.3903(3) 0.68244(13) 0.0177(6) Uani 1 1 d . . . . .
H11 H 0.155072 0.397410 0.725974 0.021 Uiso 1 1 calc R U . . .
C12 C 0.1598(2) 0.2545(3) 0.65456(14) 0.0169(6) Uani 1 1 d . . . . .
C13 C 0.1508(2) 0.1403(3) 0.69399(15) 0.0207(6) Uani 1 1 d . . . . .
H13 H 0.155856 0.153772 0.738946 0.025 Uiso 1 1 calc R U . . .
C14 C 0.1346(2) 0.0088(3) 0.66928(16) 0.0234(7) Uani 1 1 d . . . . .
H14 H 0.131072 -0.068688 0.696623 0.028 Uiso 1 1 calc R U . . .
C15 C 0.1237(2) -0.0074(4) 0.60284(16) 0.0244(7) Uani 1 1 d . . . . .
H15 H 0.112100 -0.097468 0.585033 0.029 Uiso 1 1 calc R U . . .
C16 C 0.1292(2) 0.1035(3) 0.56240(14) 0.0197(6) Uani 1 1 d . . . . .
H16 H 0.119042 0.089177 0.517377 0.024 Uiso 1 1 calc R U . . .
C17 C 0.14960(19) 0.2376(3) 0.58685(13) 0.0150(5) Uani 1 1 d . . . . .
C18 C 0.3795(2) 0.5077(3) 0.63246(13) 0.0149(5) Uani 1 1 d . . . . .
C19 C 0.4609(2) 0.4734(3) 0.67089(14) 0.0160(5) Uani 1 1 d . . . . .
C20 C 0.51930(19) 0.5759(3) 0.70182(13) 0.0166(6) Uani 1 1 d . . . . .
C21 C 0.49429(19) 0.7156(3) 0.69490(13) 0.0161(6) Uani 1 1 d . . . . .
C22 C 0.4110(2) 0.7511(3) 0.65789(13) 0.0146(5) Uani 1 1 d . . . . .
C23 C 0.35427(19) 0.6506(3) 0.62625(13) 0.0130(5) Uani 1 1 d . . . . .
N3 N 0.34235(18) 0.2716(3) 0.46007(12) 0.0178(5) Uani 1 1 d . . . . .
H3A H 0.320904 0.354901 0.481723 0.021 Uiso 1 1 calc R U . . .
C24 C 0.2831(2) 0.2579(4) 0.39599(14) 0.0220(6) Uani 1 1 d . . . . .
H24A H 0.307490 0.183313 0.371243 0.026 Uiso 1 1 calc R U . . .
H24B H 0.285228 0.345778 0.371952 0.026 Uiso 1 1 calc R U . . .
C25 C 0.1856(2) 0.2250(4) 0.40146(16) 0.0284(8) Uani 1 1 d . . . . .
H25A H 0.180869 0.128066 0.414746 0.043 Uiso 1 1 calc R U . . .
H25B H 0.147588 0.239240 0.359842 0.043 Uiso 1 1 calc R U . . .
H25C H 0.165018 0.286337 0.433350 0.043 Uiso 1 1 calc R U . . .
C26 C 0.3359(2) 0.1485(3) 0.50346(15) 0.0212(6) Uani 1 1 d . . . . .
H26A H 0.273186 0.142125 0.513073 0.025 Uiso 1 1 calc R U . . .
H26B H 0.376683 0.163979 0.544408 0.025 Uiso 1 1 calc R U . . .
C27 C 0.3606(3) 0.0120(4) 0.47486(18) 0.0293(8) Uani 1 1 d . . . . .
H27A H 0.318945 -0.005942 0.435144 0.044 Uiso 1 1 calc R U . . .
H27B H 0.355990 -0.063290 0.505387 0.044 Uiso 1 1 calc R U . . .
H27C H 0.422787 0.017121 0.465554 0.044 Uiso 1 1 calc R U . . .
C28 C 0.4376(2) 0.3007(4) 0.44945(15) 0.0225(6) Uani 1 1 d . . . . .
H28A H 0.437502 0.384805 0.422484 0.027 Uiso 1 1 calc R U . . .
H28B H 0.458916 0.222118 0.425443 0.027 Uiso 1 1 calc R U . . .
C29 C 0.5040(2) 0.3222(4) 0.51035(15) 0.0247(7) Uani 1 1 d . . . . .
H29A H 0.478596 0.388307 0.538062 0.037 Uiso 1 1 calc R U . . .
H29B H 0.561071 0.359001 0.499695 0.037 Uiso 1 1 calc R U . . .
H29C H 0.515465 0.233337 0.532731 0.037 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
Br1 C19 1.892(3) . ?
Br2 C20 1.891(3) . ?
Br3 C21 1.889(3) . ?
Br4 C22 1.887(3) . ?
Co1 O1 1.923(2) . ?
Co1 O2 1.896(2) . ?
Co1 O3 1.910(2) . ?
Co1 O4 1.890(2) . ?
Co1 N1 1.906(3) . ?
Co1 N2 1.910(2) . ?
O1 C1 1.315(4) . ?
O2 C17 1.315(4) . ?
O3 C18 1.315(4) . ?
O4 C23 1.326(3) . ?
N1 C7 1.285(4) . ?
N1 C8 1.468(4) . ?
N2 C10 1.467(4) . ?
N2 C11 1.288(4) . ?
C1 C2 1.419(4) . ?
C1 C6 1.424(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.378(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.376(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.408(4) . ?
C6 C7 1.443(4) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.532(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.542(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C12 1.432(4) . ?
C12 C13 1.399(4) . ?
C12 C17 1.424(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.397(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.378(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.407(4) . ?
C18 C19 1.394(4) . ?
C18 C23 1.427(4) . ?
C19 C20 1.410(4) . ?
C20 C21 1.398(5) . ?
C21 C22 1.406(4) . ?
C22 C23 1.388(4) . ?
N3 H3A 1.0000 . ?
N3 C24 1.505(4) . ?
N3 C26 1.511(4) . ?
N3 C28 1.501(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.512(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.515(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.513(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
O2 Co1 O1 89.11(9) . . ?
O2 Co1 O3 90.71(9) . . ?
O2 Co1 N1 90.71(10) . . ?
O2 Co1 N2 91.88(10) . . ?
O3 Co1 O1 87.99(9) . . ?
O4 Co1 O1 88.22(9) . . ?
O4 Co1 O2 176.72(9) . . ?
O4 Co1 O3 87.29(9) . . ?
O4 Co1 N1 91.36(10) . . ?
O4 Co1 N2 90.73(10) . . ?
N1 Co1 O1 93.65(10) . . ?
N1 Co1 O3 177.85(10) . . ?
N1 Co1 N2 88.24(11) . . ?
N2 Co1 O1 177.85(10) . . ?
N2 Co1 O3 90.09(10) . . ?
C1 O1 Co1 123.62(19) . . ?
C17 O2 Co1 123.21(18) . . ?
C18 O3 Co1 108.42(18) . . ?
C23 O4 Co1 108.64(18) . . ?
C7 N1 Co1 124.5(2) . . ?
C7 N1 C8 118.0(3) . . ?
C8 N1 Co1 117.4(2) . . ?
C10 N2 Co1 116.57(19) . . ?
C11 N2 Co1 124.3(2) . . ?
C11 N2 C10 117.9(2) . . ?
O1 C1 C2 119.8(3) . . ?
O1 C1 C6 123.5(3) . . ?
C2 C1 C6 116.7(3) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(3) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.1(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.2 . . ?
C4 C5 C6 121.5(3) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C7 122.4(3) . . ?
C5 C6 C1 120.2(3) . . ?
C5 C6 C7 117.3(3) . . ?
N1 C7 C6 125.9(3) . . ?
N1 C7 H7 117.1 . . ?
C6 C7 H7 117.1 . . ?
N1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
N1 C8 C9 113.4(2) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C8 C9 H9A 108.9 . . ?
C8 C9 H9B 108.9 . . ?
C8 C9 C10 113.2(2) . . ?
H9A C9 H9B 107.8 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
N2 C10 C9 107.0(2) . . ?
N2 C10 H10A 110.3 . . ?
N2 C10 H10B 110.3 . . ?
C9 C10 H10A 110.3 . . ?
C9 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
N2 C11 H11 117.5 . . ?
N2 C11 C12 125.1(3) . . ?
C12 C11 H11 117.5 . . ?
C13 C12 C11 118.3(3) . . ?
C13 C12 C17 120.2(3) . . ?
C17 C12 C11 120.6(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 121.0 . . ?
C13 C14 C15 118.1(3) . . ?
C15 C14 H14 121.0 . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(3) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
O2 C17 C12 124.3(3) . . ?
O2 C17 C16 118.4(3) . . ?
C16 C17 C12 117.2(3) . . ?
O3 C18 C19 124.7(3) . . ?
O3 C18 C23 116.9(3) . . ?
C19 C18 C23 118.4(3) . . ?
C18 C19 Br1 116.6(2) . . ?
C18 C19 C20 121.7(3) . . ?
C20 C19 Br1 121.6(2) . . ?
C19 C20 Br2 119.8(2) . . ?
C21 C20 Br2 120.9(2) . . ?
C21 C20 C19 119.3(3) . . ?
C20 C21 Br3 120.9(2) . . ?
C20 C21 C22 119.4(3) . . ?
C22 C21 Br3 119.6(2) . . ?
C21 C22 Br4 121.4(2) . . ?
C23 C22 Br4 117.2(2) . . ?
C23 C22 C21 121.4(3) . . ?
O4 C23 C18 117.0(3) . . ?
O4 C23 C22 123.3(3) . . ?
C22 C23 C18 119.7(3) . . ?
C24 N3 H3A 107.3 . . ?
C24 N3 C26 113.2(3) . . ?
C26 N3 H3A 107.3 . . ?
C28 N3 H3A 107.3 . . ?
C28 N3 C24 108.8(2) . . ?
C28 N3 C26 112.8(2) . . ?
N3 C24 H24A 109.0 . . ?
N3 C24 H24B 109.0 . . ?
N3 C24 C25 112.9(3) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N3 C26 H26A 108.9 . . ?
N3 C26 H26B 108.9 . . ?
N3 C26 C27 113.3(3) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N3 C28 H28A 108.7 . . ?
N3 C28 H28B 108.7 . . ?
N3 C28 C29 114.3(2) . . ?
H28A C28 H28B 107.6 . . ?
C29 C28 H28A 108.7 . . ?
C29 C28 H28B 108.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
Br1 C19 C20 Br2 3.5(3) . . . . ?
Br1 C19 C20 C21 -176.6(2) . . . . ?
Br2 C20 C21 Br3 2.3(3) . . . . ?
Br2 C20 C21 C22 -179.3(2) . . . . ?
Br3 C21 C22 Br4 -3.9(3) . . . . ?
Br3 C21 C22 C23 176.2(2) . . . . ?
Br4 C22 C23 O4 0.1(4) . . . . ?
Br4 C22 C23 C18 -178.3(2) . . . . ?
Co1 O1 C1 C2 160.1(2) . . . . ?
Co1 O1 C1 C6 -22.3(4) . . . . ?
Co1 O2 C17 C12 20.4(4) . . . . ?
Co1 O2 C17 C16 -162.3(2) . . . . ?
Co1 O3 C18 C19 169.0(2) . . . . ?
Co1 O3 C18 C23 -10.2(3) . . . . ?
Co1 O4 C23 C18 8.6(3) . . . . ?
Co1 O4 C23 C22 -169.8(2) . . . . ?
Co1 N1 C7 C6 3.8(5) . . . . ?
Co1 N1 C8 C9 67.4(3) . . . . ?
Co1 N2 C10 C9 78.1(3) . . . . ?
Co1 N2 C11 C12 -9.0(4) . . . . ?
O1 Co1 O2 C17 144.9(2) . . . . ?
O1 Co1 O4 C23 -99.36(18) . . . . ?
O1 C1 C2 C3 176.6(3) . . . . ?
O1 C1 C6 C5 -175.7(3) . . . . ?
O1 C1 C6 C7 -0.3(5) . . . . ?
O3 Co1 O2 C17 56.9(2) . . . . ?
O3 Co1 O4 C23 -11.29(17) . . . . ?
O3 C18 C19 Br1 -3.0(4) . . . . ?
O3 C18 C19 C20 179.0(3) . . . . ?
O3 C18 C23 O4 1.2(4) . . . . ?
O3 C18 C23 C22 179.6(2) . . . . ?
N1 Co1 O2 C17 -121.4(2) . . . . ?
N1 Co1 O4 C23 167.03(18) . . . . ?
N1 C8 C9 C10 -40.6(4) . . . . ?
N2 Co1 O2 C17 -33.2(2) . . . . ?
N2 Co1 O4 C23 78.77(18) . . . . ?
N2 C11 C12 C13 175.4(3) . . . . ?
N2 C11 C12 C17 -15.4(5) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C1 C6 C7 N1 10.6(5) . . . . ?
C2 C1 C6 C5 1.9(4) . . . . ?
C2 C1 C6 C7 177.3(3) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C4 C5 C6 C1 -2.0(5) . . . . ?
C4 C5 C6 C7 -177.6(3) . . . . ?
C5 C6 C7 N1 -173.9(3) . . . . ?
C6 C1 C2 C3 -1.1(5) . . . . ?
C7 N1 C8 C9 -114.4(3) . . . . ?
C8 N1 C7 C6 -174.3(3) . . . . ?
C8 C9 C10 N2 -28.1(3) . . . . ?
C10 N2 C11 C12 158.0(3) . . . . ?
C11 N2 C10 C9 -89.8(3) . . . . ?
C11 C12 C13 C14 171.2(3) . . . . ?
C11 C12 C17 O2 9.2(4) . . . . ?
C11 C12 C17 C16 -168.2(3) . . . . ?
C12 C13 C14 C15 -2.6(5) . . . . ?
C13 C12 C17 O2 178.2(3) . . . . ?
C13 C12 C17 C16 0.8(4) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C14 C15 C16 C17 2.4(5) . . . . ?
C15 C16 C17 O2 179.5(3) . . . . ?
C15 C16 C17 C12 -3.0(4) . . . . ?
C17 C12 C13 C14 2.0(5) . . . . ?
C18 C19 C20 Br2 -178.6(2) . . . . ?
C18 C19 C20 C21 1.3(4) . . . . ?
C19 C18 C23 O4 -178.0(2) . . . . ?
C19 C18 C23 C22 0.4(4) . . . . ?
C19 C20 C21 Br3 -177.6(2) . . . . ?
C19 C20 C21 C22 0.8(4) . . . . ?
C20 C21 C22 Br4 177.7(2) . . . . ?
C20 C21 C22 C23 -2.2(4) . . . . ?
C21 C22 C23 O4 180.0(3) . . . . ?
C21 C22 C23 C18 1.6(4) . . . . ?
C23 C18 C19 Br1 176.1(2) . . . . ?
C23 C18 C19 C20 -1.9(4) . . . . ?
C24 N3 C26 C27 58.2(4) . . . . ?
C24 N3 C28 C29 177.8(3) . . . . ?
C26 N3 C24 C25 52.4(4) . . . . ?
C26 N3 C28 C29 -55.7(4) . . . . ?
C28 N3 C24 C25 178.7(3) . . . . ?
C28 N3 C26 C27 -65.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
