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

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

data_mdesy_2
_database_code_depnum_ccdc_archive 'CCDC 2289350'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2023-08-17 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT417_mdesy_2             
;
PROBLEM: Short Inter D-H..H-D       H4       ..H7A      .       1.75 Ang.  
RESPONSE: Encapsulated water
;
_vrf_PLAT420_mdesy_2             
;
PROBLEM: D-H Bond Without Acceptor  O7       --H7A      .     Please Check 
RESPONSE: Encapsulated water
;
# end Validation Reply Form
_audit_creation_date             2023-08-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H42 Co3 N12 O12, 2(H2 O)'
_chemical_formula_sum            'C42 H46 Co3 N12 O14'
_chemical_formula_weight         1119.70
_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 0.0020 0.0012 '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 0.3322 0.7626 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0077 0.0045 '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                   31.090(6)
_cell_length_b                   10.230(2)
_cell_length_c                   16.130(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.29(3)
_cell_angle_gamma                90
_cell_volume                     5047.6(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5098
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.085
_cell_measurement_theta_min      1.161
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36613
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        21.836
_diffrn_reflns_theta_max         24.085
_diffrn_reflns_theta_min         1.161
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  
'High Precision 1-Axis Goniostat at P11 beamline(Petra III, DESY)'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.61991
_diffrn_source                   'undulator raditaion'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4998
_reflns_number_total             5878
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.040
_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)+(0.0915P)²+9.8485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1516
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N4(H4), N6(H6), C7(H7), C9(H9), C5(H5), C10(H10), C11(H11), C15(H15),
 C14(H14), C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C17(H17A,H17B,H17C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.29782(2) 0.43111(3) 0.42626(2) 0.02935(12) Uani 1 1 d . . . . .
Co2 Co 0.500000 1.17433(5) 0.250000 0.03723(16) Uani 1 2 d S T P . .
O1 O 0.31913(7) 0.5463(2) 0.34749(13) 0.0374(4) Uani 1 1 d . . . . .
O6 O 0.25642(6) 0.8593(2) 0.13844(13) 0.0385(4) Uani 1 1 d . . . . .
O5 O 0.28587(7) 1.0567(2) 0.14337(15) 0.0438(5) Uani 1 1 d . . . . .
O2 O 0.38739(8) 0.5571(2) 0.41516(16) 0.0483(6) Uani 1 1 d . . . . .
O4 O 0.44672(7) 1.0738(2) 0.24433(16) 0.0465(5) Uani 1 1 d . . . . .
N1 N 0.29594(8) 0.5291(2) 0.53140(15) 0.0363(5) Uani 1 1 d . . . . .
N3 N 0.32907(8) 0.2611(2) 0.44733(16) 0.0382(5) Uani 1 1 d . . . . .
O3 O 0.47324(8) 0.9561(3) 0.35877(19) 0.0600(7) Uani 1 1 d . . . . .
N2 N 0.29620(8) 0.6802(2) 0.62621(15) 0.0392(5) Uani 1 1 d . . . . .
H2 H 0.297928 0.757681 0.650336 0.047 Uiso 1 1 calc R U . . .
N4 N 0.37552(9) 0.1039(3) 0.48440(17) 0.0435(6) Uani 1 1 d . . . . .
H4 H 0.397998 0.060259 0.511950 0.052 Uiso 1 1 calc R U . . .
N5 N 0.50738(9) 1.2768(3) 0.35656(18) 0.0458(6) Uani 1 1 d . . . . .
N6 N 0.54027(10) 1.3590(3) 0.4763(2) 0.0526(7) Uani 1 1 d . . . . .
H6 H 0.560853 1.392397 0.515088 0.063 Uiso 1 1 calc R U . . .
C4 C 0.36138(9) 0.7191(3) 0.31249(18) 0.0366(6) Uani 1 1 d . . . . .
C12 C 0.29942(9) 0.6569(3) 0.54642(19) 0.0373(6) Uani 1 1 d . . . . .
C8 C 0.32759(9) 0.8849(3) 0.21612(18) 0.0365(6) Uani 1 1 d . . . . .
C3 C 0.28762(9) 0.9402(3) 0.16178(18) 0.0355(6) Uani 1 1 d . . . . .
C1 C 0.35681(10) 0.5978(3) 0.36214(19) 0.0379(6) Uani 1 1 d . . . . .
C7 C 0.36677(10) 0.9522(3) 0.2264(2) 0.0390(6) Uani 1 1 d . . . . .
H7 H 0.368737 1.031477 0.196675 0.047 Uiso 1 1 calc R U . . .
C9 C 0.32504(9) 0.7689(3) 0.25893(17) 0.0352(6) Uani 1 1 d . . . . .
H9 H 0.298128 0.722675 0.251688 0.042 Uiso 1 1 calc R U . . .
C16 C 0.36485(10) 0.2263(3) 0.50031(19) 0.0395(6) Uani 1 1 d . . . . .
C13 C 0.30717(10) 0.7606(3) 0.48739(19) 0.0405(6) Uani 1 1 d . . . . .
H13A H 0.338513 0.766195 0.486118 0.061 Uiso 1 1 calc R U . . .
H13B H 0.296943 0.844455 0.505938 0.061 Uiso 1 1 calc R U . . .
H13C H 0.291202 0.740119 0.430843 0.061 Uiso 1 1 calc R U . . .
C5 C 0.40044(10) 0.7877(3) 0.3227(2) 0.0411(6) Uani 1 1 d . . . . .
H5 H 0.425488 0.754620 0.359087 0.049 Uiso 1 1 calc R U . . .
C6 C 0.40315(10) 0.9042(3) 0.2800(2) 0.0415(6) Uani 1 1 d . . . . .
C10 C 0.28977(11) 0.4718(3) 0.60578(19) 0.0423(6) Uani 1 1 d . . . . .
H10 H 0.286088 0.380852 0.614235 0.051 Uiso 1 1 calc R U . . .
C11 C 0.28982(11) 0.5654(3) 0.6645(2) 0.0437(7) Uani 1 1 d . . . . .
H11 H 0.286128 0.553518 0.721203 0.052 Uiso 1 1 calc R U . . .
C15 C 0.34591(11) 0.0575(3) 0.4185(2) 0.0453(7) Uani 1 1 d . . . . .
H15 H 0.345708 -0.026528 0.393362 0.054 Uiso 1 1 calc R U . . .
C14 C 0.31679(11) 0.1554(3) 0.3959(2) 0.0434(7) Uani 1 1 d . . . . .
H14 H 0.292037 0.151631 0.351855 0.052 Uiso 1 1 calc R U . . .
C17 C 0.39002(11) 0.3088(3) 0.5670(2) 0.0470(7) Uani 1 1 d . . . . .
H17A H 0.397914 0.390999 0.542380 0.070 Uiso 1 1 calc R U . . .
H17B H 0.416662 0.262625 0.593000 0.070 Uiso 1 1 calc R U . . .
H17C H 0.372197 0.327477 0.609957 0.070 Uiso 1 1 calc R U . . .
C2 C 0.44488(10) 0.9817(3) 0.2962(2) 0.0469(7) Uani 1 1 d . . . . .
C20 C 0.54494(11) 1.3226(3) 0.3987(2) 0.0471(7) Uani 1 1 d . . . . .
C18 C 0.47804(12) 1.2847(4) 0.4112(2) 0.0548(8) Uani 1 1 d . . . . .
H18 H 0.448257 1.258600 0.398692 0.066 Uiso 1 1 calc R U . . .
C21 C 0.58627(12) 1.3306(4) 0.3673(3) 0.0606(10) Uani 1 1 d . . . . .
H21A H 0.598450 1.242670 0.364696 0.091 Uiso 1 1 calc R U . . .
H21B H 0.606962 1.385060 0.405411 0.091 Uiso 1 1 calc R U . . .
H21C H 0.581044 1.369459 0.310874 0.091 Uiso 1 1 calc R U . . .
C19 C 0.49819(13) 1.3352(4) 0.4850(3) 0.0588(9) Uani 1 1 d . . . . .
H19 H 0.485581 1.351180 0.533541 0.071 Uiso 1 1 calc R U . . .
O7 O 0.45019(9) -0.0381(3) 0.5285(2) 0.0646(7) Uani 1 1 d G . . . .
H7A H 0.439382 -0.030086 0.574442 0.097 Uiso 1 1 d G U . . .
H7B H 0.477786 -0.019690 0.543800 0.097 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 1.935(2) . ?
Co1 O6 1.961(2) 4_545 ?
Co1 N1 1.980(2) . ?
Co1 N3 1.992(2) . ?
Co2 O4 1.938(2) . ?
Co2 O4 1.938(2) 2_655 ?
Co2 N5 1.991(3) . ?
Co2 N5 1.991(3) 2_655 ?
O1 C1 1.268(4) . ?
O6 C3 1.280(3) . ?
O5 C3 1.227(3) . ?
O2 C1 1.232(4) . ?
O4 C2 1.268(4) . ?
N1 C12 1.330(4) . ?
N1 C10 1.379(4) . ?
N3 C16 1.325(4) . ?
N3 C14 1.375(4) . ?
O3 C2 1.243(4) . ?
N2 H2 0.8800 . ?
N2 C12 1.330(4) . ?
N2 C11 1.358(4) . ?
N4 H4 0.8800 . ?
N4 C16 1.331(4) . ?
N4 C15 1.362(4) . ?
N5 C20 1.327(4) . ?
N5 C18 1.380(5) . ?
N6 H6 0.8800 . ?
N6 C20 1.339(5) . ?
N6 C19 1.362(5) . ?
C4 C1 1.498(4) . ?
C4 C9 1.391(4) . ?
C4 C5 1.386(4) . ?
C12 C13 1.474(4) . ?
C8 C3 1.498(4) . ?
C8 C7 1.383(4) . ?
C8 C9 1.382(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.385(4) . ?
C9 H9 0.9500 . ?
C16 C17 1.477(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.386(4) . ?
C6 C2 1.503(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.347(5) . ?
C11 H11 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.356(4) . ?
C14 H14 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C20 C21 1.465(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.346(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 H19 0.9500 . ?
O7 H7A 0.8700 . ?
O7 H7B 0.8697 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O6 103.98(9) . 4_545 ?
O1 Co1 N1 108.66(10) . . ?
O1 Co1 N3 115.47(10) . . ?
O6 Co1 N1 119.44(10) 4_545 . ?
O6 Co1 N3 96.35(9) 4_545 . ?
N1 Co1 N3 112.60(10) . . ?
O4 Co2 O4 115.88(14) . 2_655 ?
O4 Co2 N5 106.61(11) . . ?
O4 Co2 N5 105.84(11) 2_655 . ?
O4 Co2 N5 105.84(11) . 2_655 ?
O4 Co2 N5 106.61(11) 2_655 2_655 ?
N5 Co2 N5 116.49(17) 2_655 . ?
C1 O1 Co1 122.97(19) . . ?
C3 O6 Co1 116.67(18) . 4 ?
C2 O4 Co2 120.1(2) . . ?
C12 N1 Co1 129.8(2) . . ?
C12 N1 C10 106.2(2) . . ?
C10 N1 Co1 124.0(2) . . ?
C16 N3 Co1 132.3(2) . . ?
C16 N3 C14 106.8(3) . . ?
C14 N3 Co1 120.6(2) . . ?
C12 N2 H2 125.5 . . ?
C12 N2 C11 109.1(3) . . ?
C11 N2 H2 125.5 . . ?
C16 N4 H4 125.6 . . ?
C16 N4 C15 108.7(3) . . ?
C15 N4 H4 125.6 . . ?
C20 N5 Co2 125.7(2) . . ?
C20 N5 C18 105.9(3) . . ?
C18 N5 Co2 126.5(2) . . ?
C20 N6 H6 125.9 . . ?
C20 N6 C19 108.3(3) . . ?
C19 N6 H6 125.9 . . ?
C9 C4 C1 119.5(3) . . ?
C5 C4 C1 121.4(3) . . ?
C5 C4 C9 119.0(3) . . ?
N1 C12 C13 127.4(3) . . ?
N2 C12 N1 109.5(3) . . ?
N2 C12 C13 123.0(3) . . ?
C7 C8 C3 120.2(3) . . ?
C9 C8 C3 120.1(3) . . ?
C9 C8 C7 119.7(3) . . ?
O6 C3 C8 115.7(2) . . ?
O5 C3 O6 124.0(3) . . ?
O5 C3 C8 120.3(3) . . ?
O1 C1 C4 114.7(3) . . ?
O2 C1 O1 124.2(3) . . ?
O2 C1 C4 121.1(3) . . ?
C8 C7 H7 119.9 . . ?
C8 C7 C6 120.1(3) . . ?
C6 C7 H7 119.9 . . ?
C4 C9 H9 119.6 . . ?
C8 C9 C4 120.8(3) . . ?
C8 C9 H9 119.6 . . ?
N3 C16 N4 109.7(3) . . ?
N3 C16 C17 126.2(3) . . ?
N4 C16 C17 124.0(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 C2 120.3(3) . . ?
C5 C6 C2 119.6(3) . . ?
N1 C10 H10 125.5 . . ?
C11 C10 N1 109.0(3) . . ?
C11 C10 H10 125.5 . . ?
N2 C11 H11 126.9 . . ?
C10 C11 N2 106.1(3) . . ?
C10 C11 H11 126.9 . . ?
N4 C15 H15 126.9 . . ?
C14 C15 N4 106.2(3) . . ?
C14 C15 H15 126.9 . . ?
N3 C14 H14 125.7 . . ?
C15 C14 N3 108.6(3) . . ?
C15 C14 H14 125.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C2 C6 114.6(3) . . ?
O3 C2 O4 125.7(3) . . ?
O3 C2 C6 119.7(3) . . ?
N5 C20 N6 110.2(3) . . ?
N5 C20 C21 126.1(3) . . ?
N6 C20 C21 123.8(3) . . ?
N5 C18 H18 125.3 . . ?
C19 C18 N5 109.3(3) . . ?
C19 C18 H18 125.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C19 H19 126.8 . . ?
C18 C19 N6 106.3(4) . . ?
C18 C19 H19 126.8 . . ?
H7A O7 H7B 104.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O1 C1 O2 19.2(4) . . . . ?
Co1 O1 C1 C4 -157.67(19) . . . . ?
Co1 O6 C3 O5 -2.8(4) 4 . . . ?
Co1 O6 C3 C8 175.94(19) 4 . . . ?
Co1 N1 C12 N2 179.8(2) . . . . ?
Co1 N1 C12 C13 -2.1(4) . . . . ?
Co1 N1 C10 C11 -179.5(2) . . . . ?
Co1 N3 C16 N4 -173.2(2) . . . . ?
Co1 N3 C16 C17 6.3(5) . . . . ?
Co1 N3 C14 C15 173.7(2) . . . . ?
Co2 O4 C2 O3 8.3(5) . . . . ?
Co2 O4 C2 C6 -174.8(2) . . . . ?
Co2 N5 C20 N6 -165.3(2) . . . . ?
Co2 N5 C20 C21 13.3(5) . . . . ?
Co2 N5 C18 C19 165.0(3) . . . . ?
N1 C10 C11 N2 -0.3(4) . . . . ?
N4 C15 C14 N3 0.7(4) . . . . ?
N5 C18 C19 N6 0.0(5) . . . . ?
C4 C5 C6 C7 -0.5(5) . . . . ?
C4 C5 C6 C2 175.9(3) . . . . ?
C12 N1 C10 C11 -0.3(3) . . . . ?
C12 N2 C11 C10 0.7(4) . . . . ?
C8 C7 C6 C5 0.8(5) . . . . ?
C8 C7 C6 C2 -175.6(3) . . . . ?
C3 C8 C7 C6 176.7(3) . . . . ?
C3 C8 C9 C4 -177.2(3) . . . . ?
C1 C4 C9 C8 176.1(3) . . . . ?
C1 C4 C5 C6 -175.9(3) . . . . ?
C7 C8 C3 O6 162.9(3) . . . . ?
C7 C8 C3 O5 -18.3(4) . . . . ?
C7 C8 C9 C4 0.2(4) . . . . ?
C7 C6 C2 O4 -15.2(5) . . . . ?
C7 C6 C2 O3 161.9(3) . . . . ?
C9 C4 C1 O1 3.0(4) . . . . ?
C9 C4 C1 O2 -174.0(3) . . . . ?
C9 C4 C5 C6 0.0(5) . . . . ?
C9 C8 C3 O6 -19.8(4) . . . . ?
C9 C8 C3 O5 159.0(3) . . . . ?
C9 C8 C7 C6 -0.6(5) . . . . ?
C16 N3 C14 C15 -0.5(4) . . . . ?
C16 N4 C15 C14 -0.7(4) . . . . ?
C5 C4 C1 O1 178.9(3) . . . . ?
C5 C4 C1 O2 1.9(5) . . . . ?
C5 C4 C9 C8 0.1(4) . . . . ?
C5 C6 C2 O4 168.4(3) . . . . ?
C5 C6 C2 O3 -14.5(5) . . . . ?
C10 N1 C12 N2 0.7(3) . . . . ?
C10 N1 C12 C13 178.7(3) . . . . ?
C11 N2 C12 N1 -0.9(3) . . . . ?
C11 N2 C12 C13 -179.0(3) . . . . ?
C15 N4 C16 N3 0.4(4) . . . . ?
C15 N4 C16 C17 -179.1(3) . . . . ?
C14 N3 C16 N4 0.0(4) . . . . ?
C14 N3 C16 C17 179.5(3) . . . . ?
C20 N5 C18 C19 0.1(4) . . . . ?
C20 N6 C19 C18 -0.2(4) . . . . ?
C18 N5 C20 N6 -0.2(4) . . . . ?
C18 N5 C20 C21 178.3(4) . . . . ?
C19 N6 C20 N5 0.3(4) . . . . ?
C19 N6 C20 C21 -178.4(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.109 0.250 82.8 7.3 ?
2 0.000 -0.109 0.750 82.8 7.4 ?
3 0.127 0.211 0.711 19.0 0.4 ?
4 0.127 0.789 0.211 19.0 0.4 ?
5 0.373 0.289 0.289 19.0 0.4 ?
6 0.373 0.711 0.789 19.0 0.4 ?
7 0.500 0.391 0.750 82.8 7.4 ?
8 0.500 0.609 0.250 82.8 7.3 ?
9 0.627 0.289 0.211 19.0 0.4 ?
10 0.627 0.711 0.711 19.0 0.4 ?
11 0.873 0.211 0.789 19.0 0.4 ?
12 0.873 0.789 0.289 19.0 0.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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_charlie_4
_database_code_depnum_ccdc_archive 'CCDC 2289467'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2023-08-18 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT609_charlie_4           
;
PROBLEM: SQUEEZE or MASK Info missing, given ABIN Record           ! Report
RESPONSE: 1 to 3 molecules of 2-methylimidazole trapped
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H9 Co N2 O6'
_chemical_formula_weight         348.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 '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 0.3322 0.7626 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0042 0.0024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0077 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   17.060(2)
_cell_length_b                   17.060(2)
_cell_length_c                   32.360(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9418(3)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10014
_cell_measurement_theta_min      1.177
_cell_measurement_theta_max      22.630

_exptl_crystal_description       prims
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.982
_exptl_crystal_F_000             2816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    0.515
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.61992
_diffrn_radiation_type           synchrotron
_diffrn_source                   'undulator raditaion'
_diffrn_measurement_device_type  
'High Precision 1-Axis Goniostat at P11 beamline(Petra III, DESY)'
_diffrn_measurement_method       'φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61623
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.177
_diffrn_reflns_theta_max         22.630
_diffrn_reflns_theta_full        21.836
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             4608
_reflns_number_gt                3769
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1440P)²+0.6545P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         4608
_refine_ls_number_parameters     256
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.2013
_refine_ls_wR_factor_gt          0.1939
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.102
_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 0.24833(2) 0.94184(2) 0.32279(2) 0.0771(2) Uani 1 1 d D . . . .
O5 O 0.70112(12) 0.95135(11) 0.23201(5) 0.0857(5) Uani 1 1 d . . . . .
O4 O 0.74779(13) 0.95626(13) 0.38003(7) 0.0939(6) Uani 1 1 d . . . . .
O6 O 0.58166(14) 0.94286(17) 0.20616(7) 0.1115(7) Uani 1 1 d . . . . .
O1 O 0.35740(13) 0.95143(16) 0.30394(9) 0.1128(7) Uani 1 1 d . . . . .
N1 N 0.2296(5) 0.8309(3) 0.34183(18) 0.0807(14) Uani 0.630(8) 1 d D . P A 1
O3 O 0.6528(2) 0.9942(2) 0.42086(8) 0.1351(10) Uani 1 1 d . . . . .
C6 C 0.59664(16) 0.95450(15) 0.27861(8) 0.0793(6) Uani 1 1 d . . . . .
C7 C 0.64834(16) 0.95882(15) 0.31167(8) 0.0769(6) Uani 1 1 d . . . . .
H7 H 0.703223 0.958763 0.306694 0.092 Uiso 1 1 calc R U . . .
C5 C 0.51692(17) 0.95238(16) 0.28604(9) 0.0845(7) Uani 1 1 d . . . . .
H5 H 0.481233 0.948610 0.263590 0.101 Uiso 1 1 calc R U . . .
O2 O 0.37712(17) 0.9465(2) 0.37027(9) 0.1361(10) Uani 1 1 d . . . . .
C2 C 0.62776(17) 0.94974(16) 0.23539(8) 0.0817(6) Uani 1 1 d . . . . .
C4 C 0.48874(18) 0.95578(19) 0.32657(9) 0.0892(7) Uani 1 1 d . . . . .
C9 C 0.54076(19) 0.96069(18) 0.35875(9) 0.0907(7) Uani 1 1 d . . . . .
H9 H 0.521483 0.962379 0.386280 0.109 Uiso 1 1 calc R U . . .
C8 C 0.62056(17) 0.96322(17) 0.35195(8) 0.0841(7) Uani 1 1 d . . . . .
C3 C 0.6764(2) 0.9712(2) 0.38681(10) 0.0955(8) Uani 1 1 d . . . . .
C1 C 0.4021(2) 0.9509(2) 0.33503(13) 0.1075(10) Uani 1 1 d . . . . .
C11 C 0.2118(9) 0.7001(7) 0.3357(3) 0.106(3) Uani 0.630(8) 1 d D . P A 1
H11 H 0.207229 0.648304 0.325217 0.127 Uiso 0.630(8) 1 calc R U P A 1
N2 N 0.2160(3) 0.7221(3) 0.37608(15) 0.0897(14) Uani 0.630(8) 1 d D . P A 1
H2 H 0.212960 0.690103 0.397346 0.108 Uiso 0.630(8) 1 calc R U P A 1
C12 C 0.2254(3) 0.7987(3) 0.37842(17) 0.0789(13) Uani 0.630(8) 1 d D . P A 1
C10 C 0.2153(4) 0.7686(4) 0.3130(2) 0.0946(16) Uani 0.630(8) 1 d D . P A 1
H10 H 0.209509 0.773500 0.283947 0.114 Uiso 0.630(8) 1 calc R U P A 1
C13 C 0.2361(5) 0.8410(4) 0.41793(16) 0.113(2) Uani 0.630(8) 1 d D . P A 1
H13A H 0.266235 0.889012 0.413055 0.169 Uiso 0.630(8) 1 calc R U P A 1
H13B H 0.264412 0.807449 0.437464 0.169 Uiso 0.630(8) 1 calc R U P A 1
H13C H 0.184716 0.854522 0.429429 0.169 Uiso 0.630(8) 1 calc R U P A 1
N3 N 0.2266(9) 0.8252(6) 0.3260(4) 0.097(4) Uani 0.370(8) 1 d D . P A 2
C15 C 0.2083(8) 0.7031(6) 0.3022(5) 0.124(5) Uani 0.370(8) 1 d D . P A 2
H15 H 0.195968 0.658476 0.285859 0.149 Uiso 0.370(8) 1 calc R U P A 2
N4 N 0.2269(15) 0.7029(8) 0.3429(8) 0.154(9) Uani 0.370(8) 1 d D . P A 2
H4 H 0.229149 0.660883 0.358596 0.185 Uiso 0.370(8) 1 calc R U P A 2
C16 C 0.2413(6) 0.7758(7) 0.3555(4) 0.110(3) Uani 0.370(8) 1 d D . P A 2
C14 C 0.2105(9) 0.7795(6) 0.2888(4) 0.123(4) Uani 0.370(8) 1 d D . P A 2
H14 H 0.203171 0.798404 0.261419 0.148 Uiso 0.370(8) 1 calc R U P A 2
C17 C 0.2690(9) 0.7928(7) 0.3976(4) 0.124(4) Uani 0.370(8) 1 d D . P A 2
H17A H 0.227633 0.819699 0.413025 0.186 Uiso 0.370(8) 1 calc R U P A 2
H17B H 0.315560 0.826338 0.396152 0.186 Uiso 0.370(8) 1 calc R U P A 2
H17C H 0.282393 0.743587 0.411539 0.186 Uiso 0.370(8) 1 calc R U P A 2


_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 O5 1.9546(19) 10_556 ?
Co1 O1 1.965(2) . ?
Co1 O4 1.977(2) 11_576 ?
Co1 N1 2.015(5) . ?
Co1 N3 2.027(10) . ?
O5 C2 1.257(3) . ?
O4 C3 1.263(4) . ?
O6 C2 1.236(3) . ?
O1 C1 1.262(5) . ?
N1 C12 1.307(6) . ?
N1 C10 1.435(7) . ?
O3 C3 1.237(4) . ?
C6 C5 1.382(4) . ?
C6 C7 1.388(3) . ?
C6 C2 1.498(4) . ?
C7 C8 1.389(4) . ?
C7 H7 0.9500 . ?
C5 C4 1.398(4) . ?
C5 H5 0.9500 . ?
O2 C1 1.220(4) . ?
C4 C9 1.371(4) . ?
C4 C1 1.506(5) . ?
C9 C8 1.380(4) . ?
C9 H9 0.9500 . ?
C8 C3 1.483(4) . ?
C11 N2 1.362(11) . ?
C11 C10 1.380(11) . ?
C11 H11 0.9500 . ?
N2 C12 1.319(7) . ?
N2 H2 0.8800 . ?
C12 C13 1.479(7) . ?
C10 H10 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N3 C16 1.299(12) . ?
N3 C14 1.461(11) . ?
C15 N4 1.354(18) . ?
C15 C14 1.375(14) . ?
C15 H15 0.9500 . ?
N4 C16 1.331(15) . ?
N4 H4 0.8800 . ?
C16 C17 1.469(13) . ?
C14 H14 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 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
O5 Co1 O1 95.83(10) 10_556 . ?
O5 Co1 O4 120.52(9) 10_556 11_576 ?
O1 Co1 O4 122.70(11) . 11_576 ?
O5 Co1 N1 106.8(2) 10_556 . ?
O1 Co1 N1 108.9(3) . . ?
O4 Co1 N1 101.3(2) 11_576 . ?
O5 Co1 N3 93.0(3) 10_556 . ?
O1 Co1 N3 105.7(5) . . ?
O4 Co1 N3 113.9(4) 11_576 . ?
C2 O5 Co1 119.18(16) . 10_656 ?
C3 O4 Co1 107.2(2) . 16_766 ?
C1 O1 Co1 108.9(2) . . ?
C12 N1 C10 105.5(5) . . ?
C12 N1 Co1 132.9(4) . . ?
C10 N1 Co1 121.6(4) . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 C2 120.7(2) . . ?
C7 C6 C2 119.8(2) . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
O6 C2 O5 124.7(3) . . ?
O6 C2 C6 119.6(3) . . ?
O5 C2 C6 115.7(2) . . ?
C9 C4 C5 119.5(3) . . ?
C9 C4 C1 120.1(3) . . ?
C5 C4 C1 120.4(3) . . ?
C4 C9 C8 121.3(3) . . ?
C4 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 C3 121.1(3) . . ?
C7 C8 C3 120.0(3) . . ?
O3 C3 O4 122.2(3) . . ?
O3 C3 C8 119.8(3) . . ?
O4 C3 C8 118.0(3) . . ?
O2 C1 O1 122.4(3) . . ?
O2 C1 C4 121.1(4) . . ?
O1 C1 C4 116.6(3) . . ?
N2 C11 C10 105.9(8) . . ?
N2 C11 H11 127.0 . . ?
C10 C11 H11 127.0 . . ?
C12 N2 C11 109.5(6) . . ?
C12 N2 H2 125.2 . . ?
C11 N2 H2 125.2 . . ?
N1 C12 N2 111.8(5) . . ?
N1 C12 C13 124.8(5) . . ?
N2 C12 C13 123.2(5) . . ?
C11 C10 N1 106.8(6) . . ?
C11 C10 H10 126.6 . . ?
N1 C10 H10 126.6 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 N3 C14 107.2(10) . . ?
C16 N3 Co1 129.8(8) . . ?
C14 N3 Co1 121.1(7) . . ?
N4 C15 C14 107.6(14) . . ?
N4 C15 H15 126.2 . . ?
C14 C15 H15 126.2 . . ?
C16 N4 C15 109.9(15) . . ?
C16 N4 H4 125.1 . . ?
C15 N4 H4 125.1 . . ?
N3 C16 N4 110.2(13) . . ?
N3 C16 C17 127.9(11) . . ?
N4 C16 C17 121.9(13) . . ?
C15 C14 N3 104.5(11) . . ?
C15 C14 H14 127.7 . . ?
N3 C14 H14 127.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 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
C5 C6 C7 C8 -1.8(4) . . . . ?
C2 C6 C7 C8 -180.0(2) . . . . ?
C7 C6 C5 C4 1.0(4) . . . . ?
C2 C6 C5 C4 179.1(3) . . . . ?
Co1 O5 C2 O6 -0.4(4) 10_656 . . . ?
Co1 O5 C2 C6 177.89(17) 10_656 . . . ?
C5 C6 C2 O6 -0.9(4) . . . . ?
C7 C6 C2 O6 177.2(3) . . . . ?
C5 C6 C2 O5 -179.3(3) . . . . ?
C7 C6 C2 O5 -1.2(4) . . . . ?
C6 C5 C4 C9 -0.4(5) . . . . ?
C6 C5 C4 C1 -178.1(3) . . . . ?
C5 C4 C9 C8 0.7(5) . . . . ?
C1 C4 C9 C8 178.4(3) . . . . ?
C4 C9 C8 C7 -1.5(4) . . . . ?
C4 C9 C8 C3 178.0(3) . . . . ?
C6 C7 C8 C9 2.1(4) . . . . ?
C6 C7 C8 C3 -177.4(3) . . . . ?
Co1 O4 C3 O3 -12.1(4) 16_766 . . . ?
Co1 O4 C3 C8 165.6(2) 16_766 . . . ?
C9 C8 C3 O3 -17.3(5) . . . . ?
C7 C8 C3 O3 162.2(3) . . . . ?
C9 C8 C3 O4 164.9(3) . . . . ?
C7 C8 C3 O4 -15.6(4) . . . . ?
Co1 O1 C1 O2 -1.2(5) . . . . ?
Co1 O1 C1 C4 178.5(2) . . . . ?
C9 C4 C1 O2 -4.5(6) . . . . ?
C5 C4 C1 O2 173.1(4) . . . . ?
C9 C4 C1 O1 175.8(3) . . . . ?
C5 C4 C1 O1 -6.6(5) . . . . ?
C10 C11 N2 C12 -2.8(12) . . . . ?
C10 N1 C12 N2 4.7(8) . . . . ?
Co1 N1 C12 N2 -176.7(6) . . . . ?
C10 N1 C12 C13 -179.8(6) . . . . ?
Co1 N1 C12 C13 -1.1(12) . . . . ?
C11 N2 C12 N1 -1.3(10) . . . . ?
C11 N2 C12 C13 -176.9(9) . . . . ?
N2 C11 C10 N1 5.5(12) . . . . ?
C12 N1 C10 C11 -6.3(10) . . . . ?
Co1 N1 C10 C11 174.9(8) . . . . ?
C14 C15 N4 C16 0(3) . . . . ?
C14 N3 C16 N4 -8(2) . . . . ?
Co1 N3 C16 N4 -171.8(15) . . . . ?
C14 N3 C16 C17 172.8(12) . . . . ?
Co1 N3 C16 C17 9(2) . . . . ?
C15 N4 C16 N3 5(3) . . . . ?
C15 N4 C16 C17 -175.1(15) . . . . ?
N4 C15 C14 N3 -4(2) . . . . ?
C16 N3 C14 C15 7.2(17) . . . . ?
Co1 N3 C14 C15 172.9(10) . . . . ?

_refine_diff_density_max         0.437
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.079




####################################################################### 
# 
# 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_azobenzene
_database_code_depnum_ccdc_archive 'CCDC 2377933'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2024-08-16 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
_audit_creation_date             2024-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C6 H5 N)'
_chemical_formula_sum            'C12 H10 N2'
_chemical_formula_weight         182.22
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.2146(14)
_cell_length_b                   5.7842(6)
_cell_length_c                   12.1728(11)
_cell_angle_alpha                90
_cell_angle_beta                 112.487(2)
_cell_angle_gamma                90
_cell_volume                     989.81(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4862
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.90
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.3931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1535 before and 0.0649 after correction.
The Ratio of minimum to maximum transmission is 0.5274.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull reddish yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             384
_exptl_crystal_size_max          1
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26212
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.509
_diffrn_reflns_theta_min         2.898
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1745
_reflns_number_total             2030
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.158
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2030
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0460
_refine_ls_restrained_S_all      1.089
_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)+(0.0587P)²+0.3239P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1381
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N2-C7 \\sim N3-C7
 with sigma of 0.02
3. Others
 Sof(N3)=1-FVAR(1)
 Sof(N2)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C3(H3), C4(H4), C5(H5), C12(H12), C9(H9), C10(H10), C11(H11)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
N1 N 0.51121(9) 0.3979(2) 0.49656(11) 0.0425(3) Uani 1 1 d . . . . .
C1 C 0.56760(10) 0.3656(2) 0.42673(12) 0.0385(3) Uani 1 1 d . . . . .
C2 C 0.57429(10) 0.5271(3) 0.34604(13) 0.0422(4) Uani 1 1 d . . . . .
H2 H 0.542220 0.667285 0.335748 0.051 Uiso 1 1 calc R U . . .
N2 N 0.9708(2) 0.5747(4) 0.9788(3) 0.0574(9) Uani 0.887(9) 1 d D . P A 1
C6 C 0.61431(12) 0.1562(3) 0.44075(14) 0.0485(4) Uani 1 1 d . . . . .
H6 H 0.607828 0.046073 0.492825 0.058 Uiso 1 1 calc R U . . .
C3 C 0.62912(11) 0.4772(3) 0.28119(14) 0.0505(4) Uani 1 1 d . . . . .
H3 H 0.633274 0.583834 0.226204 0.061 Uiso 1 1 calc R U . . .
C4 C 0.67788(12) 0.2703(3) 0.29722(16) 0.0541(4) Uani 1 1 d . . . . .
H4 H 0.715451 0.239101 0.254081 0.065 Uiso 1 1 calc R U . . .
C5 C 0.67069(12) 0.1106(3) 0.37722(16) 0.0548(4) Uani 1 1 d . . . . .
H5 H 0.703839 -0.028203 0.388542 0.066 Uiso 1 1 calc R U . . .
C7 C 0.92086(11) 0.5469(3) 0.85096(15) 0.0556(5) Uani 1 1 d D . . . .
C8 C 0.92803(13) 0.3642(4) 0.78145(19) 0.0630(5) Uani 1 1 d . . . . .
C12 C 0.86157(14) 0.7291(4) 0.79965(18) 0.0650(5) Uani 1 1 d . . . . .
H12 H 0.856341 0.851219 0.846494 0.078 Uiso 1 1 calc R U . . .
C9 C 0.87561(14) 0.3684(4) 0.66063(18) 0.0663(5) Uani 1 1 d . . . . .
H9 H 0.880070 0.246578 0.613161 0.080 Uiso 1 1 calc R U . . .
C10 C 0.81664(13) 0.5528(4) 0.61018(17) 0.0658(5) Uani 1 1 d . . . . .
H10 H 0.781237 0.555654 0.528731 0.079 Uiso 1 1 calc R U . . .
C11 C 0.81037(14) 0.7313(4) 0.68013(19) 0.0693(6) Uani 1 1 d . . . . .
H11 H 0.770694 0.855862 0.645840 0.083 Uiso 1 1 calc R U . . .
N3 N 0.9889(9) 0.423(2) 0.9532(15) 0.037(5) Uani 0.113(9) 1 d D . P A 2
H8 H 0.9663(15) 0.244(4) 0.8156(18) 0.071(6) Uiso 1 1 d . . . . .


_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
N1 N1 1.241(2) 3_666 ?
N1 C1 1.4323(17) . ?
C1 C2 1.387(2) . ?
C1 C6 1.382(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(2) . ?
N2 N2 1.205(5) 3_767 ?
N2 C7 1.456(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.382(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(3) . ?
C5 H5 0.9300 . ?
C7 C8 1.384(3) . ?
C7 C12 1.373(3) . ?
C7 N3 1.466(14) . ?
C8 C9 1.379(3) . ?
C8 N3 1.965(17) . ?
C8 H8 0.90(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.363(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.378(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.365(3) . ?
C11 H11 0.9300 . ?
N3 N3 1.38(3) 3_767 ?

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 N1 C1 114.01(15) 3_666 . ?
C2 C1 N1 123.73(13) . . ?
C6 C1 N1 115.95(13) . . ?
C6 C1 C2 120.28(13) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.23(14) . . ?
C3 C2 H2 120.4 . . ?
N2 N2 C7 112.1(3) 3_767 . ?
C1 C6 H6 120.1 . . ?
C1 C6 C5 119.86(15) . . ?
C5 C6 H6 120.1 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.62(15) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.83(14) . . ?
C5 C4 H4 120.1 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.13(15) . . ?
C4 C5 H5 119.9 . . ?
C8 C7 N2 127.37(19) . . ?
C8 C7 N3 87.1(7) . . ?
C12 C7 N2 112.63(19) . . ?
C12 C7 C8 120.00(18) . . ?
C12 C7 N3 152.9(7) . . ?
C7 C8 N3 48.2(4) . . ?
C7 C8 H8 119.7(13) . . ?
C9 C8 C7 119.34(18) . . ?
C9 C8 N3 167.5(4) . . ?
C9 C8 H8 120.9(13) . . ?
N3 C8 H8 71.5(14) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.05(19) . . ?
C11 C12 H12 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.08(19) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.78(18) . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.75(19) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C7 N3 C8 44.7(5) . . ?
N3 N3 C7 104.7(13) 3_767 . ?
N3 N3 C8 148.7(14) 3_767 . ?

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
N1 N1 C1 C2 -18.1(2) 3_666 . . . ?
N1 N1 C1 C6 164.04(17) 3_666 . . . ?
N1 C1 C2 C3 -178.66(14) . . . . ?
N1 C1 C6 C5 -179.70(14) . . . . ?
C1 C2 C3 C4 -0.8(2) . . . . ?
C1 C6 C5 C4 -2.1(3) . . . . ?
C2 C1 C6 C5 2.3(2) . . . . ?
C2 C3 C4 C5 1.0(3) . . . . ?
N2 N2 C7 C8 6.5(3) 3_767 . . . ?
N2 N2 C7 C12 -173.4(2) 3_767 . . . ?
N2 C7 C8 C9 -179.40(17) . . . . ?
N2 C7 C12 C11 179.26(17) . . . . ?
C6 C1 C2 C3 -0.8(2) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C7 C12 C11 C10 0.5(3) . . . . ?
C8 C7 C12 C11 -0.6(3) . . . . ?
C8 C7 N3 N3 172.2(11) . . . 3_767 ?
C8 C9 C10 C11 0.1(3) . . . . ?
C12 C7 C8 C9 0.4(3) . . . . ?
C12 C7 C8 N3 -179.2(5) . . . . ?
C12 C7 N3 C8 178.5(9) . . . . ?
C12 C7 N3 N3 -9(2) . . . 3_767 ?
C9 C10 C11 C12 -0.2(3) . . . . ?
N3 C7 C8 C9 179.6(5) . . . . ?
N3 C7 C12 C11 -178.9(10) . . . . ?
N3 C8 C9 C10 1.1(17) . . . . ?


_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_coazo_v1_1_sc_290k2
_database_code_depnum_ccdc_archive 'CCDC 2377934'
loop_
_audit_author_name
_audit_author_address
'Jose de Jesus Velazquez Garcia'
;Deutsches Elektronen Synchrotron
Germany
;
_audit_update_record             
;
2024-08-16 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_coazo_v1_1_sc_290k2 
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: The crystallographic experiment was performed at room temperature in a cystal loaded with azobenzne which reduces the crystallinity of the sample.
;
_vrf_PLAT331_coazo_v1_1_sc_290k2 
;
PROBLEM: Small Aver Phenyl C-C Dist C79      --C84      .       1.35 Ang.  
RESPONSE: The azobenzene is trapped in the pores of the framework, which makes difficult to model.
;
_vrf_PLAT250_coazo_v1_1_sc_290k2 
;
PROBLEM: Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    3)        5.4 Note  
RESPONSE: The azobenzene  and counter ions are trapped in the pores of the framework, which makes difficult to model.
;
# end Validation Reply Form



_audit_creation_date             2024-08-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H36 Co4 N8 O24, 3(C4 H7 N2), C12 H10 N2'
_chemical_formula_sum            'C76 H67 Co4 N16 O24'
_chemical_formula_weight         1824.17
_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                   17.0443(8)
_cell_length_b                   17.2874(7)
_cell_length_c                   20.2570(9)
_cell_angle_alpha                64.843(2)
_cell_angle_beta                 65.454(2)
_cell_angle_gamma                89.865(2)
_cell_volume                     4803.1(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.80
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0915 before and 0.0557 after correction.
The Ratio of minimum to maximum transmission is 0.8823.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull reddish violet'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1870
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50263
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.816
_diffrn_reflns_theta_max         23.816
_diffrn_reflns_theta_min         1.676
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11230
_reflns_number_total             14704
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.021
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1135
_refine_ls_number_reflns         14704
_refine_ls_number_restraints     281
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0730
_refine_ls_restrained_S_all      1.047
_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)+(0.1179P)²+14.2373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2207
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N10-N9 \\sim N12-N11
 with sigma of 0.02
 C79-N10 \\sim C79-N12
 with sigma of 0.04
 C79-N9 \\sim C79-N11
 with sigma of 0.04
 C78-N10 \\sim C78-N12
 with sigma of 0.04
 C78-N9 \\sim C78-N11
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C67 \\sim N1 \\sim C66 \\sim C68 \\sim N2 \\sim C65: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C71 \\sim C70 \\sim N6 \\sim N5 \\sim C69 \\sim C72: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C81 \\sim C82 \\sim C83 \\sim C80 \\sim C84 \\sim C79 \\sim N11 \\sim N9 \\sim
N12 \\sim N10 \\sim C78 \\sim C73 \\sim C77 \\sim C74 \\sim C76 \\sim C75:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C55 \\sim C56 \\sim C54 \\sim N20 \\sim C53 \\sim N19: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C40 \\sim C41 \\sim N18 \\sim C42 \\sim C43 \\sim N17: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(N11)=Sof(N12)=1-FVAR(1)
 Sof(N10)=Sof(N9)=FVAR(1)
 Fixed Sof: N1(0.5) H1(0.5) C66(0.5) N2(0.5) H2(0.5) C67(0.5) H67(0.5)
 C68(0.5) H68(0.5) C70(0.5) N6(0.5) H6(0.5) C72(0.5) H72(0.5) C71(0.5) H71(0.5)
 N5(0.5) H5(0.5) C65(0.5) H65A(0.5) H65B(0.5) H65C(0.5) C69(0.5) H69A(0.5)
 H69B(0.5) H69C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C22(H22), C35(H35), C48(H48), N16(H16), C18(H18), C11(H11), C20(H20),
 N14(H14), C52(H52), C39(H39), C50(H50), C9(H9), C37(H37), N4(H4A), N3(H3A),
 C3(H3), C4(H4), N8(H8), C29(H29), C30(H30), N7(H7A), C42(H42), C60(H60),
 C59(H59), N20(H20A), C56(H56), C55(H55), C64(H64), C43(H43), C63(H63),
 N18(H18A), C82(H82), C76(H76), C81(H81), C73(H73), C80(H80), C83(H83),
 C84(H84), C77(H77), C74(H74), C75(H75), N1(H1), N2(H2), C67(H67), C68(H68),
 N6(H6), C72(H72), C71(H71), N5(H5)
5.b Fitted pentagon refined as free rotating group:
 C54(N20,C56,C55,N19), N1(C66,N2,C67,C68), C70(N6,C72,C71,N5)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C27(H27A,H27B,H27C), C61(H61A,H61B,H61C), C57(H57A,H57B,
 H57C), C40(H40A,H40B,H40C), C53(H53A,H53B,H53C), C65(H65A,H65B,H65C), C69(H69A,
 H69B,H69C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.07396(5) 0.88371(5) 0.35157(4) 0.0337(2) Uani 1 1 d . . . . .
Co3 Co 0.23149(5) 0.43225(5) 1.14615(4) 0.0333(2) Uani 1 1 d . . . . .
Co4 Co 0.37456(5) 0.07718(5) 0.85520(4) 0.0348(2) Uani 1 1 d . . . . .
Co2 Co 0.42855(5) 0.73847(5) 0.65041(4) 0.0358(2) Uani 1 1 d . . . . .
O24 O 0.1654(3) -0.1355(3) 1.2623(2) 0.0449(10) Uani 1 1 d . . . . .
O3 O -0.1273(3) 0.6571(3) 0.7540(2) 0.0459(10) Uani 1 1 d . . . . .
O1 O 0.0733(3) 0.8226(3) 0.4593(2) 0.0475(11) Uani 1 1 d . . . . .
O13 O 0.4239(3) 0.6279(3) 0.7410(2) 0.0436(10) Uani 1 1 d . . . . .
O18 O 0.2722(3) 0.4343(3) 1.0391(2) 0.0452(10) Uani 1 1 d . . . . .
O9 O 0.5286(3) 0.7814(3) 0.5402(2) 0.0474(11) Uani 1 1 d . . . . .
O7 O 0.6303(3) 0.9146(3) 0.2442(2) 0.0432(10) Uani 1 1 d . . . . .
O19 O 0.3109(3) -0.0257(3) 0.9631(2) 0.0453(10) Uani 1 1 d . . . . .
O2 O 0.2176(3) 0.8610(3) 0.4129(2) 0.0545(12) Uani 1 1 d . . . . .
O10 O 0.6215(3) 0.7688(3) 0.5923(3) 0.0586(12) Uani 1 1 d . . . . .
O21 O 0.2450(3) -0.4378(3) 1.1009(3) 0.0571(12) Uani 1 1 d . . . . .
O16 O 0.3424(3) 0.1668(3) 0.8934(3) 0.0600(13) Uani 1 1 d . . . . .
O6 O 0.3363(3) 0.7537(3) 0.6135(3) 0.0591(13) Uani 1 1 d . . . . .
N13 N 0.1095(3) 1.0125(3) 0.3159(3) 0.0462(13) Uani 1 1 d . . . . .
O8 O 0.7688(3) 0.9260(4) 0.1627(3) 0.0668(14) Uani 1 1 d . . . . .
O20 O 0.3458(4) -0.1163(3) 0.9103(3) 0.0777(17) Uani 1 1 d . . . . .
O4 O -0.0707(3) 0.5826(3) 0.8347(3) 0.0673(14) Uani 1 1 d . . . . .
N15 N 0.4364(3) 0.8334(3) 0.6831(3) 0.0481(13) Uani 1 1 d . . . . .
C7 C 0.0426(4) 0.7329(4) 0.6190(3) 0.0373(13) Uani 1 1 d . . . . .
H7 H -0.005177 0.737947 0.607433 0.045 Uiso 1 1 calc R U . . .
O11 O 0.9435(3) 0.8515(4) 0.4002(3) 0.0655(14) Uani 1 1 d . . . . .
O5 O 0.2484(3) 0.6805(4) 0.7460(3) 0.0720(15) Uani 1 1 d . . . . .
C6 C 0.1275(4) 0.7727(4) 0.5556(3) 0.0366(13) Uani 1 1 d . . . . .
C22 C 0.6615(4) 0.8509(4) 0.3819(3) 0.0352(13) Uani 1 1 d . . . . .
H22 H 0.603161 0.845012 0.391108 0.042 Uiso 1 1 calc R U . . .
O23 O 0.0848(4) -0.2689(4) 1.3385(3) 0.0827(18) Uani 1 1 d . . . . .
O14 O 0.4122(4) 0.5741(4) 0.6645(3) 0.0812(17) Uani 1 1 d . . . . .
C8 C 0.0283(4) 0.6855(4) 0.6997(3) 0.0384(14) Uani 1 1 d . . . . .
C36 C 0.3141(4) 0.3791(4) 0.9451(3) 0.0377(13) Uani 1 1 d . . . . .
C5 C 0.1419(4) 0.8234(4) 0.4687(3) 0.0368(13) Uani 1 1 d . . . . .
C21 C 0.6792(4) 0.8249(4) 0.4480(3) 0.0362(13) Uani 1 1 d . . . . .
C35 C 0.3431(4) 0.4620(4) 0.8803(3) 0.0375(13) Uani 1 1 d . . . . .
H35 H 0.338386 0.510200 0.890056 0.045 Uiso 1 1 calc R U . . .
C17 C 0.7285(4) 0.8855(4) 0.3026(3) 0.0372(13) Uani 1 1 d . . . . .
C48 C 0.2269(4) -0.1602(4) 1.1219(3) 0.0357(13) Uani 1 1 d . . . . .
H48 H 0.228908 -0.102912 1.113613 0.043 Uiso 1 1 calc R U . . .
C34 C 0.3798(4) 0.4743(4) 0.7994(3) 0.0385(13) Uani 1 1 d . . . . .
C16 C 0.6048(4) 0.7889(4) 0.5333(3) 0.0380(13) Uani 1 1 d . . . . .
O22 O 0.1890(4) -0.4842(3) 1.2324(3) 0.0800(17) Uani 1 1 d . . . . .
C47 C 0.2653(4) -0.1761(4) 1.0545(3) 0.0372(13) Uani 1 1 d . . . . .
N16 N 0.4180(4) 0.9075(4) 0.7512(4) 0.0654(17) Uani 1 1 d . . . . .
H16 H 0.402282 0.919236 0.791552 0.078 Uiso 1 1 calc R U . . .
C49 C 0.1859(4) -0.2286(4) 1.2012(3) 0.0382(13) Uani 1 1 d . . . . .
C18 C 0.8149(4) 0.8936(4) 0.2902(4) 0.0472(16) Uani 1 1 d . . . . .
H18 H 0.860696 0.916135 0.237135 0.057 Uiso 1 1 calc R U . . .
C31 C 0.4081(4) 0.5643(4) 0.7299(4) 0.0444(15) Uani 1 1 d . . . . .
O15 O 0.4166(5) 0.2535(4) 0.7633(3) 0.089(2) Uani 1 1 d . . . . .
C11 C 0.1980(4) 0.7670(4) 0.5733(4) 0.0389(14) Uani 1 1 d . . . . .
H11 H 0.254978 0.793618 0.530958 0.047 Uiso 1 1 calc R U . . .
O17 O 0.2443(5) 0.2916(3) 1.0893(3) 0.106(3) Uani 1 1 d . . . . .
C20 C 0.7664(4) 0.8340(4) 0.4338(4) 0.0415(14) Uani 1 1 d . . . . .
H20 H 0.779240 0.816421 0.477823 0.050 Uiso 1 1 calc R U . . .
C19 C 0.8344(4) 0.8689(4) 0.3549(4) 0.0427(14) Uani 1 1 d . . . . .
N14 N 0.1551(4) 1.1539(4) 0.2446(4) 0.0698(18) Uani 1 1 d . . . . .
H14 H 0.178454 1.205379 0.203493 0.084 Uiso 1 1 calc R U . . .
O12 O 0.9900(3) 0.9159(4) 0.2686(4) 0.0801(17) Uani 1 1 d . . . . .
C51 C 0.2202(4) -0.3310(4) 1.1469(4) 0.0427(14) Uani 1 1 d . . . . .
C52 C 0.2603(4) -0.2624(4) 1.0684(4) 0.0446(15) Uani 1 1 d . . . . .
H52 H 0.284425 -0.273925 1.023916 0.054 Uiso 1 1 calc R U . . .
C44 C 0.3103(4) -0.1010(4) 0.9696(4) 0.0433(15) Uani 1 1 d . . . . .
C32 C 0.2727(4) 0.3657(4) 1.0318(4) 0.0455(15) Uani 1 1 d . . . . .
C39 C 0.3882(4) 0.4029(4) 0.7858(4) 0.0459(15) Uani 1 1 d . . . . .
H39 H 0.411784 0.410834 0.732397 0.055 Uiso 1 1 calc R U . . .
C38 C 0.3618(4) 0.3184(4) 0.8509(4) 0.0447(15) Uani 1 1 d . . . . .
N17 N 0.5023(4) 0.0708(5) 0.8316(6) 0.084(2) Uani 1 1 d . U . . .
C50 C 0.1821(4) -0.3140(4) 1.2127(4) 0.0466(15) Uani 1 1 d . . . . .
H50 H 0.153516 -0.360336 1.265586 0.056 Uiso 1 1 calc R U . . .
C9 C 0.1001(4) 0.6812(4) 0.7165(4) 0.0455(15) Uani 1 1 d . . . . .
H9 H 0.090935 0.650477 0.770381 0.055 Uiso 1 1 calc R U . . .
C12 C -0.0622(4) 0.6390(4) 0.7691(4) 0.0433(15) Uani 1 1 d . . . . .
C14 C 0.7083(4) 0.9113(4) 0.2320(3) 0.0416(14) Uani 1 1 d . . . . .
C10 C 0.1846(4) 0.7217(4) 0.6541(4) 0.0433(15) Uani 1 1 d . . . . .
C37 C 0.3224(4) 0.3069(4) 0.9296(4) 0.0441(15) Uani 1 1 d . . . . .
H37 H 0.300781 0.250557 0.973311 0.053 Uiso 1 1 calc R U . . .
C45 C 0.1426(4) -0.2107(4) 1.2727(4) 0.0458(15) Uani 1 1 d . . . . .
N4 N 0.6473(5) 0.8565(4) 0.6689(5) 0.0739(19) Uani 1 1 d . . . . .
H4A H 0.636945 0.820701 0.652874 0.089 Uiso 1 1 calc R U . . .
C2 C 0.1471(4) 1.0787(4) 0.2404(4) 0.0526(17) Uani 1 1 d . . . . .
N3 N 0.6934(4) 0.9704(5) 0.6700(4) 0.0719(18) Uani 1 1 d . . . . .
H3A H 0.718460 1.022581 0.654068 0.086 Uiso 1 1 calc R U . . .
C33 C 0.3750(5) 0.2414(4) 0.8327(4) 0.0514(17) Uani 1 1 d . . . . .
C28 C 0.4048(4) 0.8285(4) 0.7573(4) 0.0512(16) Uani 1 1 d . . . . .
C13 C 0.2608(4) 0.7178(4) 0.6744(4) 0.0495(16) Uani 1 1 d . . . . .
C46 C 0.2161(5) -0.4235(4) 1.1626(5) 0.0513(17) Uani 1 1 d . . . . .
C3 C 0.1196(5) 1.1342(5) 0.3250(5) 0.065(2) Uani 1 1 d . . . . .
H3 H 0.114844 1.173571 0.345891 0.078 Uiso 1 1 calc R U . . .
C4 C 0.0931(5) 1.0475(5) 0.3682(4) 0.0577(18) Uani 1 1 d . . . . .
H4 H 0.067322 1.015761 0.425089 0.069 Uiso 1 1 calc R U . . .
N8 N 0.0944(5) 0.4507(6) 1.0153(5) 0.093(3) Uani 1 1 d . . . . .
H8 H 0.075747 0.429740 1.067315 0.112 Uiso 1 1 calc R U . . .
C29 C 0.4735(5) 0.9206(5) 0.6276(4) 0.066(2) Uani 1 1 d . . . . .
H29 H 0.502485 0.944188 0.570802 0.079 Uiso 1 1 calc R U . . .
C15 C 0.9286(4) 0.8803(5) 0.3408(5) 0.0544(17) Uani 1 1 d . . . . .
C30 C 0.4599(6) 0.9660(5) 0.6712(5) 0.071(2) Uani 1 1 d . . . . .
H30 H 0.476675 1.026139 0.649551 0.085 Uiso 1 1 calc R U . . .
N7 N 0.1494(5) 0.5411(7) 0.8869(4) 0.101(3) Uani 1 1 d . . . . .
H7A H 0.172308 0.588841 0.841374 0.121 Uiso 1 1 calc R U . . .
C42 C 0.6199(8) 0.0455(9) 0.8513(10) 0.113(3) Uani 1 1 d . U . . .
H42 H 0.655928 0.024929 0.876333 0.136 Uiso 1 1 calc R U . . .
C1 C 0.1771(6) 1.0747(5) 0.1630(4) 0.072(2) Uani 1 1 d . . . . .
H1A H 0.168767 1.125617 0.123988 0.107 Uiso 1 1 calc R U . . .
H1B H 0.143653 1.023216 0.172437 0.107 Uiso 1 1 calc R U . . .
H1C H 0.238566 1.072670 0.141989 0.107 Uiso 1 1 calc R U . . .
C60 C 0.6190(7) 0.8393(6) 0.7493(6) 0.088(3) Uani 1 1 d . . . . .
H60 H 0.584971 0.786890 0.795536 0.105 Uiso 1 1 calc R U . . .
C62 C 0.1293(5) 0.5337(6) 0.9602(5) 0.071(2) Uani 1 1 d . . . . .
C59 C 0.6477(6) 0.9078(6) 0.7495(6) 0.085(3) Uani 1 1 d . . . . .
H59 H 0.638844 0.913532 0.795507 0.102 Uiso 1 1 calc R U . . .
C27 C 0.3580(6) 0.7497(5) 0.8354(4) 0.077(2) Uani 1 1 d . . . . .
H27A H 0.399146 0.724753 0.855112 0.116 Uiso 1 1 calc R U . . .
H27B H 0.329655 0.708199 0.828095 0.116 Uiso 1 1 calc R U . . .
H27C H 0.314398 0.764205 0.874488 0.116 Uiso 1 1 calc R U . . .
C58 C 0.6934(6) 0.9386(6) 0.6207(5) 0.073(2) Uani 1 1 d . . . . .
C54 C 0.3425(4) 0.3776(5) 1.2392(4) 0.105(3) Uani 1 1 d G U . . .
N20 N 0.4327(5) 0.3776(5) 1.2199(5) 0.126(3) Uani 1 1 d G U . . .
H20A H 0.454498 0.364601 1.253699 0.151 Uiso 1 1 calc R U . . .
C56 C 0.4805(3) 0.4029(5) 1.1348(6) 0.129(4) Uani 1 1 d G U . . .
H56 H 0.540908 0.408291 1.105994 0.155 Uiso 1 1 calc R U . . .
C55 C 0.4198(4) 0.4185(5) 1.1016(4) 0.115(3) Uani 1 1 d G U . . .
H55 H 0.433584 0.435908 1.047179 0.139 Uiso 1 1 calc R U . . .
N19 N 0.3346(3) 0.4029(4) 1.1661(4) 0.0772(19) Uani 1 1 d G U . . .
C64 C 0.1271(8) 0.4583(10) 0.8959(8) 0.116(4) Uani 1 1 d . . . . .
H64 H 0.134421 0.443875 0.854714 0.139 Uiso 1 1 calc R U . . .
C41 C 0.5763(6) 0.1121(8) 0.7645(10) 0.113(3) Uani 1 1 d . U . . .
C43 C 0.5262(7) 0.0247(8) 0.8910(8) 0.105(3) Uani 1 1 d . U . . .
H43 H 0.489074 -0.012703 0.946095 0.127 Uiso 1 1 calc R U . . .
C63 C 0.0929(8) 0.4042(8) 0.9763(8) 0.110(4) Uani 1 1 d . . . . .
H63 H 0.071485 0.344317 1.001335 0.132 Uiso 1 1 calc R U . . .
N18 N 0.6449(6) 0.0952(7) 0.7787(9) 0.138(4) Uani 1 1 d . U . . .
H18A H 0.699219 0.116088 0.742228 0.166 Uiso 1 1 calc R U . . .
C61 C 0.1435(8) 0.6028(8) 0.9788(7) 0.119(4) Uani 1 1 d . . . . .
H61A H 0.095051 0.593279 1.029709 0.179 Uiso 1 1 calc R U . . .
H61B H 0.147478 0.658054 0.935682 0.179 Uiso 1 1 calc R U . . .
H61C H 0.197350 0.602953 0.983326 0.179 Uiso 1 1 calc R U . . .
C82 C -0.1633(11) 0.1049(9) 1.2898(12) 0.146(4) Uani 1 1 d . U . . .
H82 H -0.195055 0.085503 1.346003 0.175 Uiso 1 1 calc R U . . .
C57 C 0.7354(9) 0.9850(7) 0.5318(7) 0.117(4) Uani 1 1 d . . . . .
H57A H 0.788052 0.964705 0.510354 0.175 Uiso 1 1 calc R U . . .
H57B H 0.750376 1.046583 0.513453 0.175 Uiso 1 1 calc R U . . .
H57C H 0.695636 0.974558 0.512618 0.175 Uiso 1 1 calc R U . . .
C76 C 0.1731(11) 0.2737(11) 0.7928(12) 0.156(4) Uani 1 1 d . U . . .
H76 H 0.234453 0.283764 0.767637 0.187 Uiso 1 1 calc R U . . .
C40 C 0.5821(8) 0.1722(9) 0.6803(10) 0.184(8) Uani 1 1 d . U . . .
H40A H 0.642685 0.199016 0.641030 0.276 Uiso 1 1 calc R U . . .
H40B H 0.549295 0.216718 0.683969 0.276 Uiso 1 1 calc R U . . .
H40C H 0.557772 0.138447 0.663298 0.276 Uiso 1 1 calc R U . . .
C53 C 0.2743(11) 0.3550(10) 1.3167(7) 0.149(5) Uani 1 1 d . U . . .
H53A H 0.254601 0.292541 1.347213 0.223 Uiso 1 1 calc R U . . .
H53B H 0.226126 0.381277 1.311427 0.223 Uiso 1 1 calc R U . . .
H53C H 0.295026 0.375482 1.345019 0.223 Uiso 1 1 calc R U . . .
C81 C -0.2067(11) 0.1067(10) 1.2453(12) 0.148(4) Uani 1 1 d . U . . .
H81 H -0.267923 0.089530 1.271538 0.177 Uiso 1 1 calc R U . . .
C79 C -0.0779(12) 0.1609(10) 1.1300(12) 0.145(4) Uani 1 1 d D U . . .
C73 C -0.0072(11) 0.2460(10) 0.8673(12) 0.156(4) Uani 1 1 d . U . . .
H73 H -0.068491 0.236795 0.893036 0.187 Uiso 1 1 calc R U . . .
C80 C -0.1616(11) 0.1329(9) 1.1638(12) 0.144(4) Uani 1 1 d . U . . .
H80 H -0.189882 0.130792 1.133772 0.172 Uiso 1 1 calc R U . . .
C83 C -0.0743(12) 0.1314(10) 1.2520(13) 0.165(5) Uani 1 1 d . U . . .
H83 H -0.044072 0.129931 1.281421 0.198 Uiso 1 1 calc R U . . .
C84 C -0.0307(11) 0.1603(10) 1.1697(13) 0.161(5) Uani 1 1 d . U . . .
H84 H 0.030347 0.179255 1.141325 0.193 Uiso 1 1 calc R U . . .
C77 C 0.1249(11) 0.2460(10) 0.8800(12) 0.152(4) Uani 1 1 d . U . . .
H77 H 0.153684 0.235402 0.912287 0.183 Uiso 1 1 calc R U . . .
C78 C 0.0372(11) 0.2363(10) 0.9118(12) 0.142(3) Uani 1 1 d D U . . .
C74 C 0.0390(11) 0.2705(11) 0.7806(12) 0.161(4) Uani 1 1 d . U . . .
H74 H 0.008621 0.275540 0.750455 0.193 Uiso 1 1 calc R U . . .
C75 C 0.1278(11) 0.2856(11) 0.7457(12) 0.164(4) Uani 1 1 d . U . . .
H75 H 0.159702 0.304208 0.689638 0.197 Uiso 1 1 calc R U . . .
N10 N -0.0395(13) 0.1991(16) 0.9989(14) 0.130(4) Uani 0.567(18) 1 d D U P A 1
N9 N -0.0029(14) 0.1971(16) 1.0461(15) 0.138(5) Uani 0.567(18) 1 d D U P A 1
N1 N 0.0566(10) 0.6157(7) 0.4905(5) 0.126(6) Uani 0.5 1 d G U P . .
H1 H 0.081678 0.649609 0.438471 0.152 Uiso 0.5 1 calc R U P . .
C66 C -0.0349(9) 0.5970(8) 0.5445(7) 0.111(5) Uani 0.5 1 d G U P . .
N2 N -0.0488(9) 0.5383(7) 0.6249(6) 0.120(6) Uani 0.5 1 d G U P . .
H2 H -0.098618 0.517119 0.668576 0.144 Uiso 0.5 1 calc R U P . .
C67 C 0.0342(11) 0.5208(8) 0.6207(7) 0.144(7) Uani 0.5 1 d G U P . .
H67 H 0.044124 0.484450 0.664623 0.173 Uiso 0.5 1 calc R U P . .
C68 C 0.0993(8) 0.5687(9) 0.5376(9) 0.143(7) Uani 0.5 1 d G U P . .
H68 H 0.159325 0.569106 0.517595 0.171 Uiso 0.5 1 calc R U P . .
C70 C 0.5021(12) 0.6416(13) 0.4624(10) 0.143(6) Uani 0.5 1 d G U P . .
N6 N 0.5266(14) 0.5910(12) 0.5244(6) 0.168(7) Uani 0.5 1 d G U P . .
H6 H 0.498260 0.577868 0.575382 0.201 Uiso 0.5 1 calc R U P . .
C72 C 0.6060(14) 0.5658(14) 0.4873(11) 0.182(8) Uani 0.5 1 d G U P . .
H72 H 0.636513 0.532205 0.513942 0.219 Uiso 0.5 1 calc R U P . .
C71 C 0.6305(12) 0.6008(14) 0.4024(10) 0.171(7) Uani 0.5 1 d G U P . .
H71 H 0.680017 0.594233 0.363698 0.206 Uiso 0.5 1 calc R U P . .
N5 N 0.5663(13) 0.6477(11) 0.3870(7) 0.137(6) Uani 0.5 1 d G U P . .
H5 H 0.566348 0.674944 0.340241 0.164 Uiso 0.5 1 calc R U P . .
C65 C -0.0863(18) 0.6506(13) 0.5061(15) 0.136(9) Uani 0.5 1 d . U P . .
H65A H -0.055272 0.710545 0.473802 0.204 Uiso 0.5 1 calc R U P . .
H65B H -0.142979 0.645877 0.548092 0.204 Uiso 0.5 1 calc R U P . .
H65C H -0.094117 0.630107 0.471547 0.204 Uiso 0.5 1 calc R U P . .
C69 C 0.431(2) 0.6737(18) 0.4905(16) 0.139(8) Uani 0.5 1 d . U P . .
H69A H 0.378656 0.628992 0.518814 0.208 Uiso 0.5 1 calc R U P . .
H69B H 0.428724 0.722317 0.445254 0.208 Uiso 0.5 1 calc R U P . .
H69C H 0.434491 0.692689 0.527492 0.208 Uiso 0.5 1 calc R U P . .
N11 N -0.0652(15) 0.181(2) 1.0462(17) 0.138(5) Uani 0.433(18) 1 d D U P A 2
N12 N 0.0219(15) 0.203(2) 0.9997(16) 0.133(5) Uani 0.433(18) 1 d D U P A 2


_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 O24 1.994(4) 1_564 ?
Co1 O1 1.974(4) . ?
Co1 N13 2.030(5) . ?
Co1 O11 1.986(5) 1_455 ?
Co3 O3 2.001(4) 2_567 ?
Co3 O18 1.968(4) . ?
Co3 O21 2.004(4) 1_565 ?
Co3 N19 1.979(4) . ?
Co4 O7 1.994(4) 2_666 ?
Co4 O19 1.963(4) . ?
Co4 O16 1.990(4) . ?
Co4 N17 2.040(6) . ?
Co2 O13 1.981(4) . ?
Co2 O9 1.969(4) . ?
Co2 O6 1.977(4) . ?
Co2 N15 2.037(5) . ?
O24 C45 1.259(8) . ?
O3 C12 1.273(8) . ?
O1 C5 1.263(7) . ?
O13 C31 1.263(7) . ?
O18 C32 1.255(7) . ?
O9 C16 1.248(7) . ?
O7 C14 1.252(7) . ?
O19 C44 1.251(7) . ?
O2 C5 1.238(7) . ?
O10 C16 1.249(7) . ?
O21 C46 1.271(8) . ?
O16 C33 1.254(8) . ?
O6 C13 1.263(8) . ?
N13 C2 1.327(8) . ?
N13 C4 1.365(9) . ?
O8 C14 1.263(7) . ?
O20 C44 1.243(7) . ?
O4 C12 1.215(7) . ?
N15 C28 1.332(8) . ?
N15 C29 1.381(9) . ?
C7 H7 0.9300 . ?
C7 C6 1.389(8) . ?
C7 C8 1.392(8) . ?
O11 C15 1.228(8) . ?
O5 C13 1.231(8) . ?
C6 C5 1.502(8) . ?
C6 C11 1.382(8) . ?
C22 H22 0.9300 . ?
C22 C21 1.381(8) . ?
C22 C17 1.381(8) . ?
O23 C45 1.238(8) . ?
O14 C31 1.232(8) . ?
C8 C9 1.392(9) . ?
C8 C12 1.499(8) . ?
C36 C35 1.374(8) . ?
C36 C32 1.504(8) . ?
C36 C37 1.404(8) . ?
C21 C16 1.500(8) . ?
C21 C20 1.388(8) . ?
C35 H35 0.9300 . ?
C35 C34 1.407(8) . ?
C17 C18 1.384(8) . ?
C17 C14 1.493(8) . ?
C48 H48 0.9300 . ?
C48 C47 1.395(8) . ?
C48 C49 1.387(8) . ?
C34 C31 1.487(9) . ?
C34 C39 1.368(8) . ?
O22 C46 1.229(8) . ?
C47 C52 1.391(8) . ?
C47 C44 1.498(8) . ?
N16 H16 0.8600 . ?
N16 C28 1.330(9) . ?
N16 C30 1.344(10) . ?
C49 C50 1.390(8) . ?
C49 C45 1.494(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.377(9) . ?
O15 C33 1.203(8) . ?
C11 H11 0.9300 . ?
C11 C10 1.394(8) . ?
O17 C32 1.224(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.381(8) . ?
C19 C15 1.506(9) . ?
N14 H14 0.8600 . ?
N14 C2 1.350(9) . ?
N14 C3 1.359(9) . ?
O12 C15 1.258(9) . ?
C51 C52 1.379(8) . ?
C51 C50 1.379(9) . ?
C51 C46 1.487(9) . ?
C52 H52 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.395(9) . ?
C38 C37 1.369(8) . ?
C38 C33 1.519(8) . ?
N17 C41 1.305(14) . ?
N17 C43 1.357(13) . ?
C50 H50 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.378(9) . ?
C10 C13 1.510(9) . ?
C37 H37 0.9300 . ?
N4 H4A 0.8600 . ?
N4 C60 1.382(11) . ?
N4 C58 1.332(10) . ?
C2 C1 1.466(10) . ?
N3 H3A 0.8600 . ?
N3 C59 1.361(11) . ?
N3 C58 1.329(10) . ?
C28 C27 1.456(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.333(10) . ?
C4 H4 0.9300 . ?
N8 H8 0.8600 . ?
N8 C62 1.323(11) . ?
N8 C63 1.351(14) . ?
C29 H29 0.9300 . ?
C29 C30 1.366(11) . ?
C30 H30 0.9300 . ?
N7 H7A 0.8600 . ?
N7 C62 1.325(11) . ?
N7 C64 1.395(15) . ?
C42 H42 0.9300 . ?
C42 C43 1.420(15) . ?
C42 N18 1.220(16) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C60 H60 0.9300 . ?
C60 C59 1.283(12) . ?
C62 C61 1.445(15) . ?
C59 H59 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C58 C57 1.451(13) . ?
C54 N20 1.4200 . ?
C54 N19 1.4200 . ?
C54 C53 1.391(14) . ?
N20 H20A 0.8600 . ?
N20 C56 1.4200 . ?
C56 H56 0.9300 . ?
C56 C55 1.4200 . ?
C55 H55 0.9300 . ?
C55 N19 1.4200 . ?
C64 H64 0.9300 . ?
C64 C63 1.336(15) . ?
C41 N18 1.320(15) . ?
C41 C40 1.53(2) . ?
C43 H43 0.9300 . ?
C63 H63 0.9300 . ?
N18 H18A 0.8600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C82 H82 0.9300 . ?
C82 C81 1.38(2) . ?
C82 C83 1.35(2) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C76 H76 0.9300 . ?
C76 C77 1.45(2) . ?
C76 C75 1.41(2) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C81 H81 0.9300 . ?
C81 C80 1.35(2) . ?
C79 C80 1.28(2) . ?
C79 C84 1.35(2) . ?
C79 N9 1.49(2) . ?
C79 N11 1.50(3) . ?
C73 H73 0.9300 . ?
C73 C78 1.36(2) . ?
C73 C74 1.45(2) . ?
C80 H80 0.9300 . ?
C83 H83 0.9300 . ?
C83 C84 1.36(2) . ?
C84 H84 0.9300 . ?
C77 H77 0.9300 . ?
C77 C78 1.337(19) . ?
C78 N10 1.54(2) . ?
C78 N12 1.52(3) . ?
C74 H74 0.9300 . ?
C74 C75 1.35(2) . ?
C75 H75 0.9300 . ?
N10 N9 1.33(2) . ?
N1 H1 0.8600 . ?
N1 C66 1.4200 . ?
N1 C68 1.4200 . ?
C66 N2 1.4200 . ?
C66 C65 1.48(3) . ?
N2 H2 0.8600 . ?
N2 C67 1.4200 . ?
C67 H67 0.9300 . ?
C67 C68 1.4200 . ?
C68 H68 0.9300 . ?
C70 N6 1.4200 . ?
C70 N5 1.4200 . ?
C70 C69 1.34(3) . ?
N6 H6 0.8600 . ?
N6 C72 1.4200 . ?
C72 H72 0.9300 . ?
C72 C71 1.4200 . ?
C71 H71 0.9300 . ?
C71 N5 1.4200 . ?
N5 H5 0.8600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
N11 N12 1.33(2) . ?

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
O24 Co1 N13 104.50(19) 1_564 . ?
O1 Co1 O24 115.44(18) . 1_564 ?
O1 Co1 N13 104.4(2) . . ?
O1 Co1 O11 93.03(19) . 1_455 ?
O11 Co1 O24 128.5(2) 1_455 1_564 ?
O11 Co1 N13 108.7(2) 1_455 . ?
O3 Co3 O21 125.69(19) 2_567 1_565 ?
O18 Co3 O3 121.15(18) . 2_567 ?
O18 Co3 O21 94.77(19) . 1_565 ?
O18 Co3 N19 99.9(2) . . ?
N19 Co3 O3 105.3(2) . 2_567 ?
N19 Co3 O21 106.8(2) . 1_565 ?
O7 Co4 N17 103.8(3) 2_666 . ?
O19 Co4 O7 122.05(18) . 2_666 ?
O19 Co4 O16 96.81(19) . . ?
O19 Co4 N17 101.0(3) . . ?
O16 Co4 O7 122.64(19) . 2_666 ?
O16 Co4 N17 108.2(2) . . ?
O13 Co2 N15 105.98(19) . . ?
O9 Co2 O13 119.02(18) . . ?
O9 Co2 O6 95.53(19) . . ?
O9 Co2 N15 104.9(2) . . ?
O6 Co2 O13 122.52(19) . . ?
O6 Co2 N15 107.3(2) . . ?
C45 O24 Co1 109.5(4) . 1_546 ?
C12 O3 Co3 104.4(4) . 2_567 ?
C5 O1 Co1 123.4(4) . . ?
C31 O13 Co2 109.6(4) . . ?
C32 O18 Co3 122.4(4) . . ?
C16 O9 Co2 118.0(4) . . ?
C14 O7 Co4 106.0(4) . 2_666 ?
C44 O19 Co4 120.3(4) . . ?
C46 O21 Co3 105.9(4) . 1_545 ?
C33 O16 Co4 109.1(4) . . ?
C13 O6 Co2 110.4(4) . . ?
C2 N13 Co1 128.3(5) . . ?
C2 N13 C4 106.9(6) . . ?
C4 N13 Co1 124.7(4) . . ?
C28 N15 Co2 129.9(5) . . ?
C28 N15 C29 106.1(6) . . ?
C29 N15 Co2 123.9(5) . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.5(5) . . ?
C8 C7 H7 119.8 . . ?
C15 O11 Co1 104.3(4) . 1_655 ?
C7 C6 C5 119.9(5) . . ?
C11 C6 C7 119.5(5) . . ?
C11 C6 C5 120.6(5) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
C17 C22 C21 121.5(5) . . ?
C7 C8 C12 121.7(5) . . ?
C9 C8 C7 119.1(5) . . ?
C9 C8 C12 119.1(5) . . ?
C35 C36 C32 120.3(5) . . ?
C35 C36 C37 119.4(5) . . ?
C37 C36 C32 120.3(5) . . ?
O1 C5 C6 115.3(5) . . ?
O2 C5 O1 125.3(5) . . ?
O2 C5 C6 119.4(5) . . ?
C22 C21 C16 120.1(5) . . ?
C22 C21 C20 118.9(5) . . ?
C20 C21 C16 121.0(5) . . ?
C36 C35 H35 119.9 . . ?
C36 C35 C34 120.2(5) . . ?
C34 C35 H35 119.9 . . ?
C22 C17 C18 118.4(5) . . ?
C22 C17 C14 120.8(5) . . ?
C18 C17 C14 120.8(5) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C49 C48 C47 121.0(5) . . ?
C35 C34 C31 119.7(5) . . ?
C39 C34 C35 119.3(5) . . ?
C39 C34 C31 121.0(5) . . ?
O9 C16 O10 124.1(5) . . ?
O9 C16 C21 116.4(5) . . ?
O10 C16 C21 119.5(5) . . ?
C48 C47 C44 119.9(5) . . ?
C52 C47 C48 118.5(5) . . ?
C52 C47 C44 121.6(5) . . ?
C28 N16 H16 125.8 . . ?
C28 N16 C30 108.3(6) . . ?
C30 N16 H16 125.8 . . ?
C48 C49 C50 118.9(5) . . ?
C48 C49 C45 120.4(5) . . ?
C50 C49 C45 120.7(5) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 C17 121.3(5) . . ?
C19 C18 H18 119.3 . . ?
O13 C31 C34 118.9(5) . . ?
O14 C31 O13 122.5(6) . . ?
O14 C31 C34 118.6(6) . . ?
C6 C11 H11 119.7 . . ?
C6 C11 C10 120.6(5) . . ?
C10 C11 H11 119.7 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.5(6) . . ?
C19 C20 H20 119.7 . . ?
C18 C19 C20 119.4(6) . . ?
C18 C19 C15 121.1(6) . . ?
C20 C19 C15 119.6(6) . . ?
C2 N14 H14 126.0 . . ?
C2 N14 C3 108.1(6) . . ?
C3 N14 H14 126.0 . . ?
C52 C51 C46 121.7(6) . . ?
C50 C51 C52 119.5(6) . . ?
C50 C51 C46 118.8(6) . . ?
C47 C52 H52 119.4 . . ?
C51 C52 C47 121.2(6) . . ?
C51 C52 H52 119.4 . . ?
O19 C44 C47 117.0(5) . . ?
O20 C44 O19 123.9(6) . . ?
O20 C44 C47 119.1(6) . . ?
O18 C32 C36 115.4(5) . . ?
O17 C32 O18 124.6(6) . . ?
O17 C32 C36 119.9(6) . . ?
C34 C39 H39 119.4 . . ?
C34 C39 C38 121.1(5) . . ?
C38 C39 H39 119.4 . . ?
C39 C38 C33 119.2(6) . . ?
C37 C38 C39 119.1(5) . . ?
C37 C38 C33 121.7(6) . . ?
C41 N17 Co4 131.4(9) . . ?
C41 N17 C43 105.3(9) . . ?
C43 N17 Co4 123.0(7) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 C49 121.0(6) . . ?
C51 C50 H50 119.5 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(5) . . ?
C10 C9 H9 119.6 . . ?
O3 C12 C8 117.2(5) . . ?
O4 C12 O3 122.8(6) . . ?
O4 C12 C8 119.8(6) . . ?
O7 C14 O8 121.6(6) . . ?
O7 C14 C17 118.6(5) . . ?
O8 C14 C17 119.7(6) . . ?
C11 C10 C13 121.0(6) . . ?
C9 C10 C11 119.3(5) . . ?
C9 C10 C13 119.7(5) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(6) . . ?
C38 C37 H37 119.6 . . ?
O24 C45 C49 117.9(5) . . ?
O23 C45 O24 122.9(6) . . ?
O23 C45 C49 119.2(6) . . ?
C60 N4 H4A 126.1 . . ?
C58 N4 H4A 126.1 . . ?
C58 N4 C60 107.7(7) . . ?
N13 C2 N14 108.9(6) . . ?
N13 C2 C1 127.7(6) . . ?
N14 C2 C1 123.4(6) . . ?
C59 N3 H3A 125.2 . . ?
C58 N3 H3A 125.2 . . ?
C58 N3 C59 109.5(7) . . ?
O16 C33 C38 116.4(6) . . ?
O15 C33 O16 123.3(6) . . ?
O15 C33 C38 120.3(6) . . ?
N15 C28 C27 126.2(6) . . ?
N16 C28 N15 110.5(6) . . ?
N16 C28 C27 123.2(6) . . ?
O6 C13 C10 115.6(6) . . ?
O5 C13 O6 123.5(6) . . ?
O5 C13 C10 120.9(6) . . ?
O21 C46 C51 117.6(6) . . ?
O22 C46 O21 120.8(6) . . ?
O22 C46 C51 121.5(6) . . ?
N14 C3 H3 126.6 . . ?
C4 C3 N14 106.7(6) . . ?
C4 C3 H3 126.6 . . ?
N13 C4 H4 125.3 . . ?
C3 C4 N13 109.4(6) . . ?
C3 C4 H4 125.3 . . ?
C62 N8 H8 125.7 . . ?
C62 N8 C63 108.6(9) . . ?
C63 N8 H8 125.7 . . ?
N15 C29 H29 126.1 . . ?
C30 C29 N15 107.7(6) . . ?
C30 C29 H29 126.1 . . ?
O11 C15 C19 119.1(6) . . ?
O11 C15 O12 121.6(7) . . ?
O12 C15 C19 119.3(7) . . ?
N16 C30 C29 107.3(7) . . ?
N16 C30 H30 126.4 . . ?
C29 C30 H30 126.4 . . ?
C62 N7 H7A 125.7 . . ?
C62 N7 C64 108.5(9) . . ?
C64 N7 H7A 125.7 . . ?
C43 C42 H42 125.9 . . ?
N18 C42 H42 125.9 . . ?
N18 C42 C43 108.2(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 C60 H60 125.7 . . ?
C59 C60 N4 108.6(8) . . ?
C59 C60 H60 125.7 . . ?
N8 C62 N7 108.5(9) . . ?
N8 C62 C61 124.5(9) . . ?
N7 C62 C61 127.0(9) . . ?
N3 C59 H59 126.2 . . ?
C60 C59 N3 107.5(9) . . ?
C60 C59 H59 126.2 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C58 C57 127.1(8) . . ?
N3 C58 N4 106.6(8) . . ?
N3 C58 C57 126.2(8) . . ?
N20 C54 N19 108.0 . . ?
C53 C54 N20 125.5(7) . . ?
C53 C54 N19 126.5(7) . . ?
C54 N20 H20A 126.0 . . ?
C54 N20 C56 108.0 . . ?
C56 N20 H20A 126.0 . . ?
N20 C56 H56 126.0 . . ?
C55 C56 N20 108.0 . . ?
C55 C56 H56 126.0 . . ?
C56 C55 H55 126.0 . . ?
C56 C55 N19 108.0 . . ?
N19 C55 H55 126.0 . . ?
C54 N19 Co3 128.9(4) . . ?
C55 N19 Co3 122.4(4) . . ?
C55 N19 C54 108.0 . . ?
N7 C64 H64 127.3 . . ?
C63 C64 N7 105.4(11) . . ?
C63 C64 H64 127.3 . . ?
N17 C41 N18 111.2(14) . . ?
N17 C41 C40 124.0(10) . . ?
N18 C41 C40 124.8(12) . . ?
N17 C43 C42 105.4(11) . . ?
N17 C43 H43 127.3 . . ?
C42 C43 H43 127.3 . . ?
N8 C63 H63 125.5 . . ?
C64 C63 N8 109.0(12) . . ?
C64 C63 H63 125.5 . . ?
C42 N18 C41 109.9(12) . . ?
C42 N18 H18A 125.0 . . ?
C41 N18 H18A 125.0 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C81 C82 H82 119.9 . . ?
C83 C82 H82 119.9 . . ?
C83 C82 C81 120.1(19) . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C77 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C75 C76 C77 120.6(17) . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C82 C81 H81 119.5 . . ?
C80 C81 C82 120.9(18) . . ?
C80 C81 H81 119.5 . . ?
C80 C79 C84 126(2) . . ?
C80 C79 N9 137(2) . . ?
C80 C79 N11 93.7(17) . . ?
C84 C79 N9 97.6(16) . . ?
C84 C79 N11 140.6(19) . . ?
C78 C73 H73 119.3 . . ?
C78 C73 C74 121.3(17) . . ?
C74 C73 H73 119.3 . . ?
C81 C80 H80 121.7 . . ?
C79 C80 C81 116.7(19) . . ?
C79 C80 H80 121.7 . . ?
C82 C83 H83 121.0 . . ?
C82 C83 C84 118(2) . . ?
C84 C83 H83 121.0 . . ?
C79 C84 C83 118.6(19) . . ?
C79 C84 H84 120.7 . . ?
C83 C84 H84 120.7 . . ?
C76 C77 H77 121.6 . . ?
C78 C77 C76 116.9(17) . . ?
C78 C77 H77 121.6 . . ?
C73 C78 N10 101.0(15) . . ?
C73 C78 N12 141.4(18) . . ?
C77 C78 C73 123.0(19) . . ?
C77 C78 N10 135.2(17) . . ?
C77 C78 N12 95.0(15) . . ?
C73 C74 H74 121.5 . . ?
C75 C74 C73 117.1(17) . . ?
C75 C74 H74 121.5 . . ?
C76 C75 H75 119.5 . . ?
C74 C75 C76 121.0(19) . . ?
C74 C75 H75 119.5 . . ?
N9 N10 C78 105.4(17) . . ?
N10 N9 C79 104.7(17) . . ?
C66 N1 H1 126.0 . . ?
C68 N1 H1 126.0 . . ?
C68 N1 C66 108.0 . . ?
N1 C66 C65 114.1(13) . . ?
N2 C66 N1 108.0 . . ?
N2 C66 C65 137.2(13) . . ?
C66 N2 H2 126.0 . . ?
C66 N2 C67 108.0 . . ?
C67 N2 H2 126.0 . . ?
N2 C67 H67 126.0 . . ?
C68 C67 N2 108.0 . . ?
C68 C67 H67 126.0 . . ?
N1 C68 C67 108.0 . . ?
N1 C68 H68 126.0 . . ?
C67 C68 H68 126.0 . . ?
N6 C70 N5 108.0 . . ?
C69 C70 N6 112.3(17) . . ?
C69 C70 N5 139.4(17) . . ?
C70 N6 H6 126.0 . . ?
C72 N6 C70 108.0 . . ?
C72 N6 H6 126.0 . . ?
N6 C72 H72 126.0 . . ?
N6 C72 C71 108.0 . . ?
C71 C72 H72 126.0 . . ?
C72 C71 H71 126.0 . . ?
N5 C71 C72 108.0 . . ?
N5 C71 H71 126.0 . . ?
C70 N5 H5 126.0 . . ?
C71 N5 C70 108.0 . . ?
C71 N5 H5 126.0 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N12 N11 C79 105(2) . . ?
N11 N12 C78 106(2) . . ?

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 O24 C45 O23 -16.5(8) 1_546 . . . ?
Co1 O24 C45 C49 161.8(4) 1_546 . . . ?
Co1 O1 C5 O2 -0.8(8) . . . . ?
Co1 O1 C5 C6 -179.9(4) . . . . ?
Co1 N13 C2 N14 176.7(5) . . . . ?
Co1 N13 C2 C1 -3.8(11) . . . . ?
Co1 N13 C4 C3 -175.8(5) . . . . ?
Co1 O11 C15 C19 -179.0(5) 1_655 . . . ?
Co1 O11 C15 O12 4.0(9) 1_655 . . . ?
Co3 O3 C12 O4 -5.1(7) 2_567 . . . ?
Co3 O3 C12 C8 170.2(4) 2_567 . . . ?
Co3 O18 C32 C36 -174.2(4) . . . . ?
Co3 O18 C32 O17 3.9(10) . . . . ?
Co3 O21 C46 O22 1.2(8) 1_545 . . . ?
Co3 O21 C46 C51 178.6(5) 1_545 . . . ?
Co4 O7 C14 O8 10.5(7) 2_666 . . . ?
Co4 O7 C14 C17 -166.8(4) 2_666 . . . ?
Co4 O19 C44 O20 -2.6(9) . . . . ?
Co4 O19 C44 C47 176.2(4) . . . . ?
Co4 O16 C33 O15 1.8(9) . . . . ?
Co4 O16 C33 C38 -176.4(5) . . . . ?
Co4 N17 C41 N18 173.0(6) . . . . ?
Co4 N17 C41 C40 -7.2(15) . . . . ?
Co4 N17 C43 C42 -173.1(6) . . . . ?
Co2 O13 C31 O14 12.3(8) . . . . ?
Co2 O13 C31 C34 -165.0(4) . . . . ?
Co2 O9 C16 O10 1.9(8) . . . . ?
Co2 O9 C16 C21 -177.9(4) . . . . ?
Co2 O6 C13 O5 1.4(9) . . . . ?
Co2 O6 C13 C10 -177.7(4) . . . . ?
Co2 N15 C28 N16 -174.6(5) . . . . ?
Co2 N15 C28 C27 2.3(11) . . . . ?
Co2 N15 C29 C30 174.5(5) . . . . ?
N15 C29 C30 N16 1.7(10) . . . . ?
C7 C6 C5 O1 -3.2(8) . . . . ?
C7 C6 C5 O2 177.7(5) . . . . ?
C7 C6 C11 C10 0.0(9) . . . . ?
C7 C8 C9 C10 -1.1(10) . . . . ?
C7 C8 C12 O3 -12.5(9) . . . . ?
C7 C8 C12 O4 162.9(6) . . . . ?
C6 C7 C8 C9 2.3(9) . . . . ?
C6 C7 C8 C12 -177.6(5) . . . . ?
C6 C11 C10 C9 1.1(9) . . . . ?
C6 C11 C10 C13 -177.9(6) . . . . ?
C22 C21 C16 O9 2.6(8) . . . . ?
C22 C21 C16 O10 -177.1(6) . . . . ?
C22 C21 C20 C19 0.3(9) . . . . ?
C22 C17 C18 C19 -0.7(10) . . . . ?
C22 C17 C14 O7 11.5(9) . . . . ?
C22 C17 C14 O8 -165.9(6) . . . . ?
C8 C7 C6 C5 179.8(5) . . . . ?
C8 C7 C6 C11 -1.7(9) . . . . ?
C8 C9 C10 C11 -0.5(10) . . . . ?
C8 C9 C10 C13 178.5(6) . . . . ?
C36 C35 C34 C31 178.0(6) . . . . ?
C36 C35 C34 C39 -1.5(9) . . . . ?
C5 C6 C11 C10 178.5(6) . . . . ?
C21 C22 C17 C18 0.1(9) . . . . ?
C21 C22 C17 C14 178.5(5) . . . . ?
C21 C20 C19 C18 -0.9(9) . . . . ?
C21 C20 C19 C15 178.4(6) . . . . ?
C35 C36 C32 O18 -4.3(9) . . . . ?
C35 C36 C32 O17 177.5(7) . . . . ?
C35 C36 C37 C38 2.5(10) . . . . ?
C35 C34 C31 O13 21.1(9) . . . . ?
C35 C34 C31 O14 -156.3(6) . . . . ?
C35 C34 C39 C38 -0.7(10) . . . . ?
C17 C22 C21 C16 179.0(5) . . . . ?
C17 C22 C21 C20 0.1(9) . . . . ?
C17 C18 C19 C20 1.2(10) . . . . ?
C17 C18 C19 C15 -178.2(6) . . . . ?
C48 C47 C52 C51 -1.4(9) . . . . ?
C48 C47 C44 O19 -0.4(9) . . . . ?
C48 C47 C44 O20 178.5(6) . . . . ?
C48 C49 C50 C51 1.6(10) . . . . ?
C48 C49 C45 O24 -20.3(9) . . . . ?
C48 C49 C45 O23 158.0(7) . . . . ?
C34 C39 C38 C37 3.8(10) . . . . ?
C34 C39 C38 C33 -178.1(6) . . . . ?
C16 C21 C20 C19 -178.6(6) . . . . ?
C47 C48 C49 C50 -1.1(9) . . . . ?
C47 C48 C49 C45 -178.0(6) . . . . ?
C49 C48 C47 C52 1.0(9) . . . . ?
C49 C48 C47 C44 -179.1(6) . . . . ?
C18 C17 C14 O7 -170.1(6) . . . . ?
C18 C17 C14 O8 12.5(9) . . . . ?
C18 C19 C15 O11 -174.4(7) . . . . ?
C18 C19 C15 O12 2.7(10) . . . . ?
C31 C34 C39 C38 179.8(6) . . . . ?
C11 C6 C5 O1 178.4(5) . . . . ?
C11 C6 C5 O2 -0.7(9) . . . . ?
C11 C10 C13 O6 -3.6(9) . . . . ?
C11 C10 C13 O5 177.3(7) . . . . ?
C20 C21 C16 O9 -178.5(5) . . . . ?
C20 C21 C16 O10 1.7(9) . . . . ?
C20 C19 C15 O11 6.2(10) . . . . ?
C20 C19 C15 O12 -176.7(7) . . . . ?
N14 C3 C4 N13 -1.4(9) . . . . ?
C52 C47 C44 O19 179.5(6) . . . . ?
C52 C47 C44 O20 -1.6(10) . . . . ?
C52 C51 C50 C49 -2.0(10) . . . . ?
C52 C51 C46 O21 -5.3(10) . . . . ?
C52 C51 C46 O22 172.1(7) . . . . ?
C44 C47 C52 C51 178.7(6) . . . . ?
C32 C36 C35 C34 -178.4(6) . . . . ?
C32 C36 C37 C38 -178.5(6) . . . . ?
C39 C34 C31 O13 -159.5(6) . . . . ?
C39 C34 C31 O14 23.1(9) . . . . ?
C39 C38 C37 C36 -4.6(10) . . . . ?
C39 C38 C33 O16 -173.2(6) . . . . ?
C39 C38 C33 O15 8.5(11) . . . . ?
N17 C41 N18 C42 -0.4(14) . . . . ?
C50 C49 C45 O24 162.9(6) . . . . ?
C50 C49 C45 O23 -18.8(10) . . . . ?
C50 C51 C52 C47 1.9(10) . . . . ?
C50 C51 C46 O21 174.2(6) . . . . ?
C50 C51 C46 O22 -8.5(10) . . . . ?
C9 C8 C12 O3 167.6(6) . . . . ?
C9 C8 C12 O4 -17.0(9) . . . . ?
C9 C10 C13 O6 177.4(6) . . . . ?
C9 C10 C13 O5 -1.7(10) . . . . ?
C12 C8 C9 C10 178.8(6) . . . . ?
C14 C17 C18 C19 -179.2(6) . . . . ?
C37 C36 C35 C34 0.6(9) . . . . ?
C37 C36 C32 O18 176.7(6) . . . . ?
C37 C36 C32 O17 -1.5(10) . . . . ?
C37 C38 C33 O16 4.8(10) . . . . ?
C37 C38 C33 O15 -173.5(7) . . . . ?
C45 C49 C50 C51 178.4(6) . . . . ?
N4 C60 C59 N3 0.9(12) . . . . ?
C2 N13 C4 C3 0.5(8) . . . . ?
C2 N14 C3 C4 1.7(9) . . . . ?
C33 C38 C37 C36 177.3(6) . . . . ?
C28 N15 C29 C30 -2.1(9) . . . . ?
C28 N16 C30 C29 -0.7(9) . . . . ?
C46 C51 C52 C47 -178.7(6) . . . . ?
C46 C51 C50 C49 178.6(6) . . . . ?
C3 N14 C2 N13 -1.4(8) . . . . ?
C3 N14 C2 C1 179.1(7) . . . . ?
C4 N13 C2 N14 0.5(8) . . . . ?
C4 N13 C2 C1 -180.0(8) . . . . ?
C29 N15 C28 N16 1.7(8) . . . . ?
C29 N15 C28 C27 178.6(8) . . . . ?
C30 N16 C28 N15 -0.6(9) . . . . ?
C30 N16 C28 C27 -177.7(8) . . . . ?
N7 C64 C63 N8 -0.4(13) . . . . ?
C60 N4 C58 N3 0.1(10) . . . . ?
C60 N4 C58 C57 -179.8(10) . . . . ?
C62 N8 C63 C64 0.0(13) . . . . ?
C62 N7 C64 C63 0.8(13) . . . . ?
C59 N3 C58 N4 0.5(10) . . . . ?
C59 N3 C58 C57 -179.7(10) . . . . ?
C58 N4 C60 C59 -0.7(12) . . . . ?
C58 N3 C59 C60 -0.9(12) . . . . ?
C54 N20 C56 C55 0.0 . . . . ?
N20 C54 N19 Co3 -170.4(5) . . . . ?
N20 C54 N19 C55 0.0 . . . . ?
N20 C56 C55 N19 0.0 . . . . ?
C56 C55 N19 Co3 171.2(4) . . . . ?
C56 C55 N19 C54 0.0 . . . . ?
N19 C54 N20 C56 0.0 . . . . ?
C64 N7 C62 N8 -0.8(11) . . . . ?
C64 N7 C62 C61 178.3(10) . . . . ?
C41 N17 C43 C42 1.2(10) . . . . ?
C43 N17 C41 N18 -0.6(11) . . . . ?
C43 N17 C41 C40 179.2(11) . . . . ?
C43 C42 N18 C41 1.1(15) . . . . ?
C63 N8 C62 N7 0.5(11) . . . . ?
C63 N8 C62 C61 -178.6(10) . . . . ?
N18 C42 C43 N17 -1.5(14) . . . . ?
C82 C81 C80 C79 -4(2) . . . . ?
C82 C83 C84 C79 0(2) . . . . ?
C76 C77 C78 C73 4(2) . . . . ?
C76 C77 C78 N10 171.3(18) . . . . ?
C76 C77 C78 N12 176.7(17) . . . . ?
C40 C41 N18 C42 179.9(12) . . . . ?
C53 C54 N20 C56 178.9(10) . . . . ?
C53 C54 N19 Co3 10.7(11) . . . . ?
C53 C54 N19 C55 -178.8(10) . . . . ?
C81 C82 C83 C84 1(2) . . . . ?
C79 N11 N12 C78 -172.2(19) . . . . ?
C73 C78 N10 N9 -172.8(18) . . . . ?
C73 C78 N12 N11 -5(4) . . . . ?
C73 C74 C75 C76 3(3) . . . . ?
C80 C79 C84 C83 -3(3) . . . . ?
C80 C79 N9 N10 1(3) . . . . ?
C80 C79 N11 N12 -173(2) . . . . ?
C83 C82 C81 C80 1(2) . . . . ?
C84 C79 C80 C81 5(2) . . . . ?
C84 C79 N9 N10 178.1(18) . . . . ?
C84 C79 N11 N12 2(4) . . . . ?
C77 C76 C75 C74 -1(3) . . . . ?
C77 C78 N10 N9 18(3) . . . . ?
C77 C78 N12 N11 -175(2) . . . . ?
C78 C73 C74 C75 -2(3) . . . . ?
C78 N10 N9 C79 -179.9(15) . . . . ?
C74 C73 C78 C77 -2(3) . . . . ?
C74 C73 C78 N10 -172.7(16) . . . . ?
C74 C73 C78 N12 -170(2) . . . . ?
C75 C76 C77 C78 -3(2) . . . . ?
N9 C79 C80 C81 -178.5(19) . . . . ?
N9 C79 C84 C83 179.5(16) . . . . ?
N1 C66 N2 C67 0.0 . . . . ?
C66 N1 C68 C67 0.0 . . . . ?
C66 N2 C67 C68 0.0 . . . . ?
N2 C67 C68 N1 0.0 . . . . ?
C68 N1 C66 N2 0.0 . . . . ?
C68 N1 C66 C65 172.1(15) . . . . ?
C70 N6 C72 C71 0.0 . . . . ?
N6 C70 N5 C71 0.0 . . . . ?
N6 C72 C71 N5 0.0 . . . . ?
C72 C71 N5 C70 0.0 . . . . ?
N5 C70 N6 C72 0.0 . . . . ?
C65 C66 N2 C67 -169(2) . . . . ?
C69 C70 N6 C72 -176(2) . . . . ?
C69 C70 N5 C71 174(3) . . . . ?
N11 C79 C80 C81 -178.8(17) . . . . ?
N11 C79 C84 C83 -177(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 136.2 49.8 ?
2 0.353 0.617 0.297 325.3 63.6 ?
3 -0.353 0.383 0.703 325.3 63.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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_mo_cov_3_s1_290k_0m
_database_code_depnum_ccdc_archive 'CCDC 2377931'
loop_
_audit_author_name
_audit_author_address
'Weronika Lukaszczyk'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2024-08-16 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT112_mo_cov_3_s1_290k_0m 
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem        42        100 %Fit  
RESPONSE: Structure solved in P-1 for comparison with another structure reported in the same paper. The structure solved in the correct space group has been submitted in the same paper.
;
_vrf_PLAT113_mo_cov_3_s1_290k_0m 
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group      I41/a Check 
RESPONSE: Structure solved in P-1 for comparison with another structure reported in the same paper. The structure solved in the correct space group has been submitted in the same paper.
;
# end Validation Reply Form



_audit_creation_date             2024-08-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H36 Co4 N8 O24, C4 H7 N2'
_chemical_formula_sum            'C56 H43 Co4 N10 O24'
_chemical_formula_weight         1475.72
_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                   17.290(2)
_cell_length_b                   17.269(2)
_cell_length_c                   20.254(3)
_cell_angle_alpha                115.202(6)
_cell_angle_beta                 115.230(6)
_cell_angle_gamma                89.994(7)
_cell_volume                     4826.9(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1372 before and 0.0625 after correction.
The Ratio of minimum to maximum transmission is 0.8281.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull bluish violet'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.015
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            102314
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.485
_diffrn_reflns_theta_min         1.260
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15170
_reflns_number_total             19845
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     907
_refine_ls_number_reflns         19845
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0517
_refine_ls_restrained_S_all      1.022
_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)+(0.1044P)²+2.0316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1695
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: N2(0.5) H2(0.5) N3(0.5) H3(0.5) N1(0.5) H1(0.5) N4(0.5) H4(0.5)
 C56(0.5) H56(0.5) C58(0.5) H58(0.5) C55(0.5) H55(0.5) C57(0.5) H57(0.5)
 C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) C60(0.5) H60A(0.5) H60B(0.5) H60C(0.5)
 C54(0.5) C59(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C36(H36), C32(H32), C7(H7), C27(H27), C16(H16), C18(H18), C23(H23),
 C25(H25), C14(H14), C34(H34), C5(H5), N11(H11), N7(H7A), N5(H5A), N9(H9A),
 C46(H46), C37(H37), C38(H38), C51(H51), C45(H45), C44(H44), C43(H43), C52(H52),
  N2(H2), N3(H3), N1(H1), N4(H4), C56(H56), C58(H58), C55(H55), C57(H57)
3.b Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C40(H40A,H40B,
 H40C), C53(H53A,H53B,H53C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.06837(2) 0.88340(2) 0.14700(2) 0.04538(11) Uani 1 1 d . . . . .
Co2 Co 0.23624(2) 0.43172(2) 0.35298(2) 0.04530(11) Uani 1 1 d . . . . .
Co3 Co 0.42140(2) 0.73639(2) 0.85305(2) 0.04544(11) Uani 1 1 d . . . . .
Co4 Co 0.38330(2) 1.07867(2) 0.64697(2) 0.04547(11) Uani 1 1 d . . . . .
O12 O 0.27940(15) 0.43539(13) 0.46146(12) 0.0582(5) Uani 1 1 d . . . . .
O6 O 0.52641(13) 0.77982(15) 0.96150(12) 0.0587(5) Uani 1 1 d . . . . .
O19 O 0.06453(14) 0.81831(14) 0.03846(12) 0.0581(5) Uani 1 1 d . . . . .
O18 O 0.15685(15) 0.86833(16) 0.24046(13) 0.0630(6) Uani 1 1 d . . . . .
O23 O -0.12773(14) 0.65653(14) -0.25988(13) 0.0622(5) Uani 1 1 d . . . . .
O14 O 0.31832(15) 0.97398(13) 0.53850(12) 0.0581(5) Uani 1 1 d . . . . .
O7 O 0.41622(15) 0.62793(14) 0.75960(13) 0.0625(6) Uani 1 1 d . . . . .
O2 O 0.63187(16) 0.91641(15) 1.25979(13) 0.0627(6) Uani 1 1 d . . . . .
O11 O 0.2661(2) 0.29246(15) 0.40938(14) 0.0805(7) Uani 1 1 d . . . . .
O13 O 0.35661(19) 0.88304(16) 0.59040(14) 0.0790(7) Uani 1 1 d . . . . .
O15 O 0.24768(19) 0.56075(15) 0.39497(16) 0.0740(7) Uani 1 1 d . . . . .
O10 O 0.35290(18) 0.16553(15) 0.60484(16) 0.0745(7) Uani 1 1 d . . . . .
O21 O 0.33414(16) 0.74761(19) -0.10510(16) 0.0747(7) Uani 1 1 d . . . . .
O5 O 0.61729(17) 0.7664(2) 0.90954(14) 0.0812(8) Uani 1 1 d . . . . .
O4 O 0.93921(15) 0.85284(17) 1.10510(16) 0.0740(7) Uani 1 1 d . . . . .
O20 O 0.20778(15) 0.85684(19) 0.09051(14) 0.0799(7) Uani 1 1 d . . . . .
N10 N 0.3320(2) 0.3973(2) 0.3213(2) 0.0729(8) Uani 1 1 d . . . . .
N12 N 0.1026(2) 1.01054(18) 0.17877(19) 0.0718(8) Uani 1 1 d . . . . .
C17 C 0.32263(18) 0.37803(17) 0.55435(16) 0.0466(6) Uani 1 1 d . . . . .
N6 N 0.4238(2) 0.8321(2) 0.8213(2) 0.0736(8) Uani 1 1 d . . . . .
C22 C 0.26821(19) 0.82360(18) 0.44533(16) 0.0473(6) Uani 1 1 d . . . . .
O3 O 0.98478(17) 0.9249(2) 1.23787(18) 0.1050(11) Uani 1 1 d . . . . .
O9 O 0.4248(2) 0.2532(2) 0.73756(19) 0.1071(11) Uani 1 1 d . . . . .
C31 C 0.12181(18) 0.76825(18) -0.05441(16) 0.0471(6) Uani 1 1 d . . . . .
C9 C 0.76258(19) 0.83349(19) 1.06898(18) 0.0532(7) Uani 1 1 d . . . . .
H9 H 0.774606 0.816568 1.024814 0.064 Uiso 1 1 calc R U . . .
O16 O 0.1871(3) 0.51555(17) 0.26240(18) 0.1044(11) Uani 1 1 d . . . . .
N8 N 0.51068(18) 1.0760(2) 0.6788(2) 0.0734(8) Uani 1 1 d . . . . .
C12 C 0.2859(2) 0.36638(19) 0.46800(17) 0.0525(7) Uani 1 1 d . . . . .
O22 O 0.2466(2) 0.6868(3) -0.23793(19) 0.1064(11) Uani 1 1 d . . . . .
O8 O 0.4151(3) 0.5726(2) 0.83823(16) 0.1039(11) Uani 1 1 d . . . . .
O1 O 0.7659(2) 0.9155(3) 1.33844(16) 0.1017(10) Uani 1 1 d . . . . .
C36 C 0.19355(19) 0.7644(2) -0.06906(18) 0.0524(7) Uani 1 1 d . . . . .
H36 H 0.249650 0.791618 -0.024854 0.063 Uiso 1 1 calc R U . . .
O17 O 0.0767(2) 0.7342(2) 0.16188(16) 0.1021(10) Uani 1 1 d . . . . .
C32 C 0.03813(18) 0.72776(18) -0.12077(16) 0.0469(6) Uani 1 1 d . . . . .
H32 H -0.010236 0.731350 -0.111373 0.056 Uiso 1 1 calc R U . . .
C35 C 0.1822(2) 0.7200(2) -0.14927(19) 0.0561(7) Uani 1 1 d . . . . .
C8 C 0.67612(18) 0.82284(18) 1.05434(16) 0.0474(6) Uani 1 1 d . . . . .
C7 C 0.65868(19) 0.84852(18) 1.12054(17) 0.0478(6) Uani 1 1 d . . . . .
H7 H 0.600949 0.842501 1.111181 0.057 Uiso 1 1 calc R U . . .
C27 C 0.22799(19) 0.84124(18) 0.37922(17) 0.0480(6) Uani 1 1 d . . . . .
H27 H 0.231741 0.899068 0.388655 0.058 Uiso 1 1 calc R U . . .
O24 O -0.0725(2) 0.5766(2) -0.33813(16) 0.1021(10) Uani 1 1 d . . . . .
C16 C 0.3332(2) 0.30644(19) 0.56924(18) 0.0530(7) Uani 1 1 d . . . . .
H16 H 0.316101 0.250200 0.525108 0.064 Uiso 1 1 calc R U . . .
C18 C 0.34859(18) 0.46215(18) 0.62072(17) 0.0476(6) Uani 1 1 d . . . . .
H18 H 0.342674 0.510512 0.611233 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2643(2) 0.73741(19) 0.43074(18) 0.0538(7) Uani 1 1 d . . . . .
H23 H 0.291557 0.725420 0.474949 0.065 Uiso 1 1 calc R U . . .
C15 C 0.3691(2) 0.3179(2) 0.64923(19) 0.0561(7) Uani 1 1 d . . . . .
C19 C 0.3178(2) 0.89845(19) 0.53186(17) 0.0526(7) Uani 1 1 d . . . . .
C6 C 0.7269(2) 0.8831(2) 1.20060(17) 0.0531(7) Uani 1 1 d . . . . .
C4 C 0.8314(2) 0.8694(2) 1.14954(19) 0.0575(7) Uani 1 1 d . . . . .
C25 C 0.1787(2) 0.6869(2) 0.28547(19) 0.0610(8) Uani 1 1 d . . . . .
H25 H 0.148342 0.641099 0.231787 0.073 Uiso 1 1 calc R U . . .
C24 C 0.2197(2) 0.66848(19) 0.35040(19) 0.0567(7) Uani 1 1 d . . . . .
C26 C 0.1822(2) 0.7731(2) 0.29908(17) 0.0529(7) Uani 1 1 d . . . . .
C33 C 0.02624(19) 0.6822(2) -0.20068(17) 0.0530(7) Uani 1 1 d . . . . .
C14 C 0.3935(2) 0.4016(2) 0.71458(19) 0.0608(8) Uani 1 1 d . . . . .
H14 H 0.416962 0.409399 0.768297 0.073 Uiso 1 1 calc R U . . .
C34 C 0.0988(2) 0.6786(2) -0.21447(19) 0.0602(8) Uani 1 1 d . . . . .
H34 H 0.090968 0.648080 -0.268148 0.072 Uiso 1 1 calc R U . . .
C13 C 0.3832(2) 0.47402(19) 0.70073(17) 0.0532(7) Uani 1 1 d . . . . .
C28 C 0.13363(19) 0.8180(2) 0.03179(17) 0.0529(7) Uani 1 1 d . . . . .
C3 C 0.6014(2) 0.78608(19) 0.96808(17) 0.0517(7) Uani 1 1 d . . . . .
C5 C 0.8130(2) 0.8931(2) 1.21436(19) 0.0611(8) Uani 1 1 d . . . . .
H5 H 0.858780 0.916071 1.268044 0.073 Uiso 1 1 calc R U . . .
C29 C -0.0640(2) 0.6356(2) -0.27161(19) 0.0616(8) Uani 1 1 d . . . . .
C2 C 0.7074(2) 0.9075(2) 1.27157(19) 0.0611(8) Uani 1 1 d . . . . .
C10 C 0.4075(2) 0.5640(2) 0.77158(19) 0.0623(8) Uani 1 1 d . . . . .
C21 C 0.1360(2) 0.7922(2) 0.22851(19) 0.0631(8) Uani 1 1 d . . . . .
C11 C 0.3833(2) 0.2408(2) 0.6655(2) 0.0680(9) Uani 1 1 d . . . . .
C30 C 0.2594(2) 0.7179(3) -0.1653(2) 0.0678(9) Uani 1 1 d . . . . .
C1 C 0.9249(2) 0.8836(2) 1.1654(2) 0.0676(9) Uani 1 1 d . . . . .
C20 C 0.2177(3) 0.5752(2) 0.3344(2) 0.0682(9) Uani 1 1 d . . . . .
N11 N 0.1487(3) 1.1535(2) 0.2481(3) 0.1134(15) Uani 1 1 d . . . . .
H11 H 0.172923 1.205578 0.288854 0.136 Uiso 1 1 calc R U . . .
N7 N 0.6531(2) 1.0993(3) 0.7476(3) 0.1128(15) Uani 1 1 d . . . . .
H7A H 0.705096 1.115788 0.788502 0.135 Uiso 1 1 calc R U . . .
N5 N 0.4008(3) 0.9050(3) 0.7513(3) 0.1125(14) Uani 1 1 d . . . . .
H5A H 0.384779 0.916342 0.710506 0.135 Uiso 1 1 calc R U . . .
N9 N 0.4057(3) 0.3515(3) 0.2523(3) 0.1110(14) Uani 1 1 d . . . . .
H9A H 0.416991 0.326918 0.211480 0.133 Uiso 1 1 calc R U . . .
C47 C 0.3270(3) 0.3577(3) 0.2463(3) 0.0962(14) Uani 1 1 d . . . . .
C50 C 0.1430(3) 1.0811(3) 0.2544(3) 0.0950(14) Uani 1 1 d . . . . .
C42 C 0.5803(3) 1.1109(3) 0.7535(3) 0.0949(14) Uani 1 1 d . . . . .
C39 C 0.3884(3) 0.8262(3) 0.7450(3) 0.0936(13) Uani 1 1 d . . . . .
C46 C 0.4169(3) 0.4138(4) 0.3763(4) 0.119(2) Uani 1 1 d . . . . .
H46 H 0.440602 0.436972 0.433347 0.143 Uiso 1 1 calc R U . . .
C37 C 0.4617(5) 0.9168(3) 0.8759(4) 0.120(2) Uani 1 1 d . . . . .
H37 H 0.494806 0.940613 0.932978 0.144 Uiso 1 1 calc R U . . .
C38 C 0.4413(5) 0.9626(3) 0.8292(4) 0.1142(18) Uani 1 1 d . . . . .
H38 H 0.454448 1.023220 0.850351 0.137 Uiso 1 1 calc R U . . .
C51 C 0.1116(4) 1.1332(3) 0.1702(4) 0.1139(18) Uani 1 1 d . . . . .
H51 H 0.103457 1.172217 0.148562 0.137 Uiso 1 1 calc R U . . .
C45 C 0.4626(3) 0.3885(4) 0.3295(4) 0.1144(19) Uani 1 1 d . . . . .
H45 H 0.523201 0.397114 0.350690 0.137 Uiso 1 1 calc R U . . .
C44 C 0.5410(3) 1.0380(5) 0.6236(4) 0.1186(19) Uani 1 1 d . . . . .
H44 H 0.507808 1.004731 0.566561 0.142 Uiso 1 1 calc R U . . .
C43 C 0.6334(3) 1.0590(5) 0.6702(4) 0.1144(18) Uani 1 1 d . . . . .
H43 H 0.672798 1.046141 0.649112 0.137 Uiso 1 1 calc R U . . .
C52 C 0.0863(4) 1.0415(3) 0.1252(4) 0.121(2) Uani 1 1 d . . . . .
H52 H 0.062346 1.008192 0.068090 0.146 Uiso 1 1 calc R U . . .
C41 C 0.5801(4) 1.1566(5) 0.8344(3) 0.159(3) Uani 1 1 d . . . . .
H41A H 0.591602 1.218845 0.853994 0.238 Uiso 1 1 calc R U . . .
H41B H 0.624766 1.142946 0.873745 0.238 Uiso 1 1 calc R U . . .
H41C H 0.523928 1.137541 0.827756 0.238 Uiso 1 1 calc R U . . .
C48 C 0.2449(4) 0.3218(6) 0.1654(3) 0.158(3) Uani 1 1 d . . . . .
H48A H 0.246202 0.353026 0.136295 0.236 Uiso 1 1 calc R U . . .
H48B H 0.195019 0.328578 0.175152 0.236 Uiso 1 1 calc R U . . .
H48C H 0.240711 0.260631 0.132784 0.236 Uiso 1 1 calc R U . . .
C49 C 0.1786(6) 1.0798(4) 0.3352(3) 0.160(3) Uani 1 1 d . . . . .
H49A H 0.228266 1.127981 0.376110 0.241 Uiso 1 1 calc R U . . .
H49B H 0.196391 1.025555 0.329136 0.241 Uiso 1 1 calc R U . . .
H49C H 0.134161 1.085126 0.352420 0.241 Uiso 1 1 calc R U . . .
C40 C 0.3444(5) 0.7446(4) 0.6653(3) 0.157(3) Uani 1 1 d . . . . .
H40A H 0.282760 0.732283 0.647902 0.235 Uiso 1 1 calc R U . . .
H40B H 0.368722 0.696814 0.671831 0.235 Uiso 1 1 calc R U . . .
H40C H 0.353179 0.751781 0.624302 0.235 Uiso 1 1 calc R U . . .
N2 N 0.6955(5) 0.9748(5) 0.8395(6) 0.097(2) Uani 0.5 1 d . . P A 1
H2 H 0.724045 1.024960 0.854030 0.117 Uiso 0.5 1 calc R U P A 1
N3 N 0.5243(6) 0.8559(6) 0.6594(6) 0.099(2) Uani 0.5 1 d . . P B 2
H3 H 0.474605 0.870786 0.645515 0.119 Uiso 0.5 1 calc R U P B 2
N1 N 0.6442(6) 0.8647(5) 0.8397(6) 0.100(2) Uani 0.5 1 d . . P A 1
H1 H 0.629486 0.829404 0.854271 0.120 Uiso 0.5 1 calc R U P A 1
N4 N 0.6354(5) 0.8045(5) 0.6613(6) 0.102(3) Uani 0.5 1 d . . P B 2
H4 H 0.670874 0.775142 0.647309 0.123 Uiso 0.5 1 calc R U P B 2
C56 C 0.6447(13) 0.9158(8) 0.7607(8) 0.102(3) Uani 0.5 1 d . . P A 1
H56 H 0.631410 0.923604 0.714670 0.122 Uiso 0.5 1 calc R U P A 1
C58 C 0.6547(9) 0.8565(12) 0.7388(8) 0.099(3) Uani 0.5 1 d . . P B 2
H58 H 0.708597 0.871036 0.785066 0.118 Uiso 0.5 1 calc R U P B 2
C55 C 0.6168(12) 0.8443(9) 0.7602(9) 0.107(4) Uani 0.5 1 d . . P A 1
H55 H 0.584595 0.790481 0.714058 0.129 Uiso 0.5 1 calc R U P A 1
C57 C 0.5850(9) 0.8836(12) 0.7386(8) 0.101(3) Uani 0.5 1 d . . P B 2
H57 H 0.577971 0.916383 0.785094 0.121 Uiso 0.5 1 calc R U P B 2
C53 C 0.7406(9) 0.9917(6) 0.9843(6) 0.120(4) Uani 0.5 1 d . . P A 1
H53A H 0.802312 1.010565 1.005244 0.180 Uiso 0.5 1 calc R U P A 1
H53B H 0.731341 0.952372 1.003706 0.180 Uiso 0.5 1 calc R U P A 1
H53C H 0.716625 1.041823 1.003405 0.180 Uiso 0.5 1 calc R U P A 1
C60 C 0.5092(6) 0.7596(9) 0.5176(6) 0.122(4) Uani 0.5 1 d . . P B 2
H60A H 0.488923 0.698131 0.497012 0.182 Uiso 0.5 1 calc R U P B 2
H60B H 0.549946 0.767181 0.499061 0.182 Uiso 0.5 1 calc R U P B 2
H60C H 0.460239 0.784360 0.497342 0.182 Uiso 0.5 1 calc R U P B 2
C54 C 0.6984(7) 0.9479(7) 0.8965(9) 0.112(3) Uani 0.5 1 d . . P A 1
C59 C 0.5500(8) 0.8011(7) 0.6024(8) 0.112(3) Uani 0.5 1 d . . P B 2


_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 O19 1.968(2) . ?
Co1 O18 1.986(2) . ?
Co1 O4 1.997(2) 1_454 ?
Co1 N12 2.014(3) . ?
Co2 O12 1.968(2) . ?
Co2 O23 1.984(2) 2_565 ?
Co2 O15 1.993(2) . ?
Co2 N10 2.021(3) . ?
Co3 O6 1.970(2) . ?
Co3 O7 1.984(2) . ?
Co3 O21 1.996(2) 1_556 ?
Co3 N6 2.019(3) . ?
Co4 O14 1.967(2) . ?
Co4 O2 1.982(2) 2_677 ?
Co4 O10 1.990(2) 1_565 ?
Co4 N8 2.021(3) . ?
O12 C12 1.254(4) . ?
O6 C3 1.245(4) . ?
O19 C28 1.258(4) . ?
O18 C21 1.254(4) . ?
O23 C29 1.246(4) . ?
O14 C19 1.253(4) . ?
O7 C10 1.250(4) . ?
O2 C2 1.245(4) . ?
O11 C12 1.232(4) . ?
O13 C19 1.232(4) . ?
O15 C20 1.248(4) . ?
O10 C11 1.251(4) . ?
O21 C30 1.242(4) . ?
O5 C3 1.238(4) . ?
O4 C1 1.242(4) . ?
O20 C28 1.237(4) . ?
N10 C47 1.337(5) . ?
N10 C46 1.347(6) . ?
N12 C50 1.348(5) . ?
N12 C52 1.333(6) . ?
C17 C12 1.502(4) . ?
C17 C16 1.387(4) . ?
C17 C18 1.393(4) . ?
N6 C39 1.354(5) . ?
N6 C37 1.340(6) . ?
C22 C27 1.387(4) . ?
C22 C23 1.384(4) . ?
C22 C19 1.506(4) . ?
O3 C1 1.244(4) . ?
O9 C11 1.238(4) . ?
C31 C36 1.388(4) . ?
C31 C32 1.390(4) . ?
C31 C28 1.499(4) . ?
C9 H9 0.9300 . ?
C9 C8 1.390(4) . ?
C9 C4 1.395(4) . ?
O16 C20 1.237(4) . ?
N8 C42 1.331(5) . ?
N8 C44 1.352(6) . ?
O22 C30 1.245(4) . ?
O8 C10 1.240(4) . ?
O1 C2 1.245(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.390(4) . ?
O17 C21 1.243(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(4) . ?
C35 C34 1.381(4) . ?
C35 C30 1.500(4) . ?
C8 C7 1.387(4) . ?
C8 C3 1.502(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.386(4) . ?
C27 H27 0.9300 . ?
C27 C26 1.387(4) . ?
O24 C29 1.240(4) . ?
C16 H16 0.9300 . ?
C16 C15 1.385(4) . ?
C18 H18 0.9300 . ?
C18 C13 1.385(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.393(4) . ?
C15 C14 1.383(4) . ?
C15 C11 1.498(5) . ?
C6 C5 1.389(4) . ?
C6 C2 1.502(4) . ?
C4 C5 1.375(4) . ?
C4 C1 1.504(5) . ?
C25 H25 0.9300 . ?
C25 C24 1.377(4) . ?
C25 C26 1.389(4) . ?
C24 C20 1.498(4) . ?
C26 C21 1.490(4) . ?
C33 C34 1.392(4) . ?
C33 C29 1.500(4) . ?
C14 H14 0.9300 . ?
C14 C13 1.390(4) . ?
C34 H34 0.9300 . ?
C13 C10 1.495(4) . ?
C5 H5 0.9300 . ?
N11 H11 0.8600 . ?
N11 C50 1.317(6) . ?
N11 C51 1.300(6) . ?
N7 H7A 0.8600 . ?
N7 C42 1.321(6) . ?
N7 C43 1.293(6) . ?
N5 H5A 0.8600 . ?
N5 C39 1.321(6) . ?
N5 C38 1.300(6) . ?
N9 H9A 0.8600 . ?
N9 C47 1.323(6) . ?
N9 C45 1.288(6) . ?
C47 C48 1.496(7) . ?
C50 C49 1.493(7) . ?
C42 C41 1.488(7) . ?
C39 C40 1.478(7) . ?
C46 H46 0.9300 . ?
C46 C45 1.416(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.414(7) . ?
C38 H38 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.400(7) . ?
C45 H45 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.413(7) . ?
C43 H43 0.9300 . ?
C52 H52 0.9300 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
N2 H2 0.8600 . ?
N2 C56 1.332(14) . ?
N2 C54 1.400(14) . ?
N3 H3 0.8600 . ?
N3 C57 1.348(14) . ?
N3 C59 1.390(13) . ?
N1 H1 0.8600 . ?
N1 C55 1.345(15) . ?
N1 C54 1.392(13) . ?
N4 H4 0.8600 . ?
N4 C58 1.317(14) . ?
N4 C59 1.430(14) . ?
C56 H56 0.9300 . ?
C56 C55 1.321(17) . ?
C58 H58 0.9300 . ?
C58 C57 1.292(17) . ?
C55 H55 0.9300 . ?
C57 H57 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 C54 1.420(15) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C60 C59 1.371(15) . ?

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
O19 Co1 O18 117.78(10) . . ?
O19 Co1 O4 95.98(10) . 1_454 ?
O19 Co1 N12 104.40(12) . . ?
O18 Co1 O4 123.68(11) . 1_454 ?
O18 Co1 N12 105.12(11) . . ?
O4 Co1 N12 108.30(12) 1_454 . ?
O12 Co2 O23 117.56(10) . 2_565 ?
O12 Co2 O15 95.94(10) . . ?
O12 Co2 N10 104.34(12) . . ?
O23 Co2 O15 123.66(11) 2_565 . ?
O23 Co2 N10 105.41(11) 2_565 . ?
O15 Co2 N10 108.30(12) . . ?
O6 Co3 O7 117.76(10) . . ?
O6 Co3 O21 96.24(10) . 1_556 ?
O6 Co3 N6 104.24(12) . . ?
O7 Co3 O21 123.49(11) . 1_556 ?
O7 Co3 N6 105.28(12) . . ?
O21 Co3 N6 108.21(12) 1_556 . ?
O14 Co4 O2 117.75(10) . 2_677 ?
O14 Co4 O10 95.88(10) . 1_565 ?
O14 Co4 N8 104.32(12) . . ?
O2 Co4 O10 123.79(11) 2_677 1_565 ?
O2 Co4 N8 105.23(12) 2_677 . ?
O10 Co4 N8 108.24(12) 1_565 . ?
C12 O12 Co2 120.79(18) . . ?
C3 O6 Co3 121.10(19) . . ?
C28 O19 Co1 120.86(18) . . ?
C21 O18 Co1 109.1(2) . . ?
C29 O23 Co2 109.30(19) . 2_565 ?
C19 O14 Co4 120.95(19) . . ?
C10 O7 Co3 109.2(2) . . ?
C2 O2 Co4 109.2(2) . 2_677 ?
C20 O15 Co2 108.2(2) . . ?
C11 O10 Co4 108.3(2) . 1_545 ?
C30 O21 Co3 108.4(2) . 1_554 ?
C1 O4 Co1 108.2(2) . 1_656 ?
C47 N10 Co2 129.4(3) . . ?
C47 N10 C46 106.6(4) . . ?
C46 N10 Co2 124.0(3) . . ?
C50 N12 Co1 129.6(3) . . ?
C52 N12 Co1 124.7(3) . . ?
C52 N12 C50 105.7(4) . . ?
C16 C17 C12 121.0(2) . . ?
C16 C17 C18 119.4(3) . . ?
C18 C17 C12 119.6(3) . . ?
C39 N6 Co3 128.9(3) . . ?
C37 N6 Co3 124.1(3) . . ?
C37 N6 C39 107.0(4) . . ?
C27 C22 C19 119.6(3) . . ?
C23 C22 C27 119.6(3) . . ?
C23 C22 C19 120.8(3) . . ?
C36 C31 C32 119.4(3) . . ?
C36 C31 C28 120.7(2) . . ?
C32 C31 C28 119.9(3) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C4 120.4(3) . . ?
C4 C9 H9 119.8 . . ?
C42 N8 Co4 129.5(3) . . ?
C42 N8 C44 106.4(4) . . ?
C44 N8 Co4 124.0(3) . . ?
O12 C12 C17 115.8(2) . . ?
O11 C12 O12 124.3(3) . . ?
O11 C12 C17 119.9(3) . . ?
C31 C36 H36 119.7 . . ?
C31 C36 C35 120.5(3) . . ?
C35 C36 H36 119.7 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.8 . . ?
C36 C35 C30 120.6(3) . . ?
C34 C35 C36 119.3(3) . . ?
C34 C35 C30 120.1(3) . . ?
C9 C8 C3 120.9(3) . . ?
C7 C8 C9 119.5(3) . . ?
C7 C8 C3 119.6(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7 119.8 . . ?
C22 C27 H27 119.8 . . ?
C22 C27 C26 120.3(3) . . ?
C26 C27 H27 119.8 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C18 H18 119.9 . . ?
C13 C18 C17 120.3(3) . . ?
C13 C18 H18 119.9 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C16 C15 C11 120.6(3) . . ?
C14 C15 C16 119.5(3) . . ?
C14 C15 C11 119.9(3) . . ?
O14 C19 C22 116.0(3) . . ?
O13 C19 O14 124.2(3) . . ?
O13 C19 C22 119.8(3) . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 C2 119.9(3) . . ?
C5 C6 C2 120.4(3) . . ?
C9 C4 C1 120.3(3) . . ?
C5 C4 C9 119.4(3) . . ?
C5 C4 C1 120.3(3) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(3) . . ?
C26 C25 H25 119.6 . . ?
C23 C24 C20 120.6(3) . . ?
C25 C24 C23 119.3(3) . . ?
C25 C24 C20 120.2(3) . . ?
C27 C26 C25 119.4(3) . . ?
C27 C26 C21 120.2(3) . . ?
C25 C26 C21 120.4(3) . . ?
C32 C33 C34 119.5(3) . . ?
C32 C33 C29 120.1(3) . . ?
C34 C33 C29 120.4(3) . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C18 C13 C14 119.5(3) . . ?
C18 C13 C10 120.2(3) . . ?
C14 C13 C10 120.2(3) . . ?
O19 C28 C31 115.8(2) . . ?
O20 C28 O19 124.3(3) . . ?
O20 C28 C31 119.9(3) . . ?
O6 C3 C8 116.1(2) . . ?
O5 C3 O6 124.6(3) . . ?
O5 C3 C8 119.3(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
O23 C29 C33 117.8(3) . . ?
O24 C29 O23 122.7(3) . . ?
O24 C29 C33 119.4(3) . . ?
O2 C2 C6 117.9(3) . . ?
O1 C2 O2 122.8(3) . . ?
O1 C2 C6 119.2(3) . . ?
O7 C10 C13 117.7(3) . . ?
O8 C10 O7 122.6(3) . . ?
O8 C10 C13 119.7(3) . . ?
O18 C21 C26 117.7(3) . . ?
O17 C21 O18 122.7(3) . . ?
O17 C21 C26 119.5(3) . . ?
O10 C11 C15 118.2(3) . . ?
O9 C11 O10 122.2(3) . . ?
O9 C11 C15 119.5(3) . . ?
O21 C30 O22 122.5(3) . . ?
O21 C30 C35 118.3(3) . . ?
O22 C30 C35 119.2(3) . . ?
O4 C1 O3 122.4(3) . . ?
O4 C1 C4 118.3(3) . . ?
O3 C1 C4 119.3(3) . . ?
O15 C20 C24 118.2(3) . . ?
O16 C20 O15 122.2(3) . . ?
O16 C20 C24 119.6(3) . . ?
C50 N11 H11 125.6 . . ?
C51 N11 H11 125.6 . . ?
C51 N11 C50 108.9(4) . . ?
C42 N7 H7A 125.6 . . ?
C43 N7 H7A 125.6 . . ?
C43 N7 C42 108.8(4) . . ?
C39 N5 H5A 125.6 . . ?
C38 N5 H5A 125.6 . . ?
C38 N5 C39 108.9(4) . . ?
C47 N9 H9A 125.7 . . ?
C45 N9 H9A 125.7 . . ?
C45 N9 C47 108.5(4) . . ?
N10 C47 C48 126.1(4) . . ?
N9 C47 N10 110.7(5) . . ?
N9 C47 C48 123.2(4) . . ?
N12 C50 C49 126.1(4) . . ?
N11 C50 N12 110.4(5) . . ?
N11 C50 C49 123.4(4) . . ?
N8 C42 C41 126.7(4) . . ?
N7 C42 N8 110.8(5) . . ?
N7 C42 C41 122.5(4) . . ?
N6 C39 C40 126.4(4) . . ?
N5 C39 N6 109.9(4) . . ?
N5 C39 C40 123.8(4) . . ?
N10 C46 H46 127.1 . . ?
N10 C46 C45 105.8(5) . . ?
C45 C46 H46 127.1 . . ?
N6 C37 H37 126.9 . . ?
N6 C37 C38 106.2(5) . . ?
C38 C37 H37 126.9 . . ?
N5 C38 C37 107.8(4) . . ?
N5 C38 H38 126.1 . . ?
C37 C38 H38 126.1 . . ?
N11 C51 H51 126.5 . . ?
N11 C51 C52 106.9(4) . . ?
C52 C51 H51 126.5 . . ?
N9 C45 C46 108.0(4) . . ?
N9 C45 H45 126.0 . . ?
C46 C45 H45 126.0 . . ?
N8 C44 H44 126.9 . . ?
N8 C44 C43 106.1(5) . . ?
C43 C44 H44 126.9 . . ?
N7 C43 C44 107.6(4) . . ?
N7 C43 H43 126.2 . . ?
C44 C43 H43 126.2 . . ?
N12 C52 C51 107.8(5) . . ?
N12 C52 H52 126.1 . . ?
C51 C52 H52 126.1 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C56 N2 H2 122.9 . . ?
C56 N2 C54 114.1(9) . . ?
C54 N2 H2 122.9 . . ?
C57 N3 H3 123.3 . . ?
C57 N3 C59 113.4(9) . . ?
C59 N3 H3 123.3 . . ?
C55 N1 H1 122.9 . . ?
C55 N1 C54 114.3(9) . . ?
C54 N1 H1 122.9 . . ?
C58 N4 H4 123.0 . . ?
C58 N4 C59 114.0(9) . . ?
C59 N4 H4 123.0 . . ?
N2 C56 H56 126.4 . . ?
C55 C56 N2 107.3(11) . . ?
C55 C56 H56 126.4 . . ?
N4 C58 H58 126.3 . . ?
C57 C58 N4 107.4(11) . . ?
C57 C58 H58 126.3 . . ?
N1 C55 H55 126.8 . . ?
C56 C55 N1 106.4(11) . . ?
C56 C55 H55 126.8 . . ?
N3 C57 H57 126.0 . . ?
C58 C57 N3 108.0(11) . . ?
C58 C57 H57 126.0 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
N2 C54 C53 131.7(9) . . ?
N1 C54 N2 97.6(10) . . ?
N1 C54 C53 130.7(10) . . ?
N3 C59 N4 96.7(9) . . ?
C60 C59 N3 132.3(10) . . ?
C60 C59 N4 130.9(9) . . ?

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 O19 C28 O20 0.2(5) . . . . ?
Co1 O19 C28 C31 -178.23(19) . . . . ?
Co1 O18 C21 O17 10.0(5) . . . . ?
Co1 O18 C21 C26 -167.1(2) . . . . ?
Co1 O4 C1 O3 -0.7(5) 1_656 . . . ?
Co1 O4 C1 C4 179.8(3) 1_656 . . . ?
Co1 N12 C50 N11 -176.2(3) . . . . ?
Co1 N12 C50 C49 5.0(8) . . . . ?
Co1 N12 C52 C51 173.9(4) . . . . ?
Co2 O12 C12 O11 -0.6(5) . . . . ?
Co2 O12 C12 C17 177.95(19) . . . . ?
Co2 O23 C29 O24 10.6(5) 2_565 . . . ?
Co2 O23 C29 C33 -167.2(2) 2_565 . . . ?
Co2 O15 C20 O16 0.2(5) . . . . ?
Co2 O15 C20 C24 -179.6(3) . . . . ?
Co2 N10 C47 N9 176.2(3) . . . . ?
Co2 N10 C47 C48 -5.7(8) . . . . ?
Co2 N10 C46 C45 -173.5(3) . . . . ?
Co3 O6 C3 O5 -0.1(5) . . . . ?
Co3 O6 C3 C8 178.06(19) . . . . ?
Co3 O7 C10 O8 -10.1(5) . . . . ?
Co3 O7 C10 C13 167.3(2) . . . . ?
Co3 O21 C30 O22 0.5(5) 1_554 . . . ?
Co3 O21 C30 C35 -179.4(3) 1_554 . . . ?
Co3 N6 C39 N5 176.8(3) . . . . ?
Co3 N6 C39 C40 -5.1(8) . . . . ?
Co3 N6 C37 C38 -174.3(3) . . . . ?
Co4 O14 C19 O13 -0.1(5) . . . . ?
Co4 O14 C19 C22 -178.06(19) . . . . ?
Co4 O2 C2 O1 -10.8(5) 2_677 . . . ?
Co4 O2 C2 C6 167.3(2) 2_677 . . . ?
Co4 O10 C11 O9 0.2(5) 1_545 . . . ?
Co4 O10 C11 C15 179.6(3) 1_545 . . . ?
Co4 N8 C42 N7 -175.9(3) . . . . ?
Co4 N8 C42 C41 4.6(8) . . . . ?
Co4 N8 C44 C43 173.6(4) . . . . ?
N10 C46 C45 N9 -6.4(7) . . . . ?
C17 C16 C15 C14 0.8(5) . . . . ?
C17 C16 C15 C11 -178.0(3) . . . . ?
C17 C18 C13 C14 1.3(5) . . . . ?
C17 C18 C13 C10 -177.4(3) . . . . ?
N6 C37 C38 N5 -5.7(7) . . . . ?
C22 C27 C26 C25 -1.5(5) . . . . ?
C22 C27 C26 C21 177.5(3) . . . . ?
C22 C23 C24 C25 -0.7(5) . . . . ?
C22 C23 C24 C20 178.1(3) . . . . ?
C31 C36 C35 C34 -0.9(5) . . . . ?
C31 C36 C35 C30 178.3(3) . . . . ?
C31 C32 C33 C34 -1.4(5) . . . . ?
C31 C32 C33 C29 177.5(3) . . . . ?
C9 C8 C7 C6 -1.1(4) . . . . ?
C9 C8 C3 O6 -179.4(3) . . . . ?
C9 C8 C3 O5 -1.1(5) . . . . ?
C9 C4 C5 C6 -1.2(5) . . . . ?
C9 C4 C1 O4 -8.8(5) . . . . ?
C9 C4 C1 O3 171.7(4) . . . . ?
N8 C44 C43 N7 5.7(7) . . . . ?
C12 C17 C16 C15 178.4(3) . . . . ?
C12 C17 C18 C13 -179.5(3) . . . . ?
C36 C31 C32 C33 1.5(4) . . . . ?
C36 C31 C28 O19 179.3(3) . . . . ?
C36 C31 C28 O20 0.8(5) . . . . ?
C36 C35 C34 C33 1.1(5) . . . . ?
C36 C35 C30 O21 8.3(5) . . . . ?
C36 C35 C30 O22 -171.6(4) . . . . ?
C32 C31 C36 C35 -0.3(5) . . . . ?
C32 C31 C28 O19 1.3(4) . . . . ?
C32 C31 C28 O20 -177.2(3) . . . . ?
C32 C33 C34 C35 0.1(5) . . . . ?
C32 C33 C29 O23 17.5(5) . . . . ?
C32 C33 C29 O24 -160.4(4) . . . . ?
C8 C9 C4 C5 0.9(5) . . . . ?
C8 C9 C4 C1 -178.0(3) . . . . ?
C8 C7 C6 C5 0.9(5) . . . . ?
C8 C7 C6 C2 -177.6(3) . . . . ?
C7 C8 C3 O6 -1.0(4) . . . . ?
C7 C8 C3 O5 177.3(3) . . . . ?
C7 C6 C5 C4 0.3(5) . . . . ?
C7 C6 C2 O2 -17.4(5) . . . . ?
C7 C6 C2 O1 160.7(3) . . . . ?
C27 C22 C23 C24 -0.5(5) . . . . ?
C27 C22 C19 O14 1.0(4) . . . . ?
C27 C22 C19 O13 -177.1(3) . . . . ?
C27 C26 C21 O18 17.0(5) . . . . ?
C27 C26 C21 O17 -160.2(4) . . . . ?
C16 C17 C12 O12 -179.7(3) . . . . ?
C16 C17 C12 O11 -1.1(5) . . . . ?
C16 C17 C18 C13 -1.2(4) . . . . ?
C16 C15 C14 C13 -0.7(5) . . . . ?
C16 C15 C11 O10 -7.9(5) . . . . ?
C16 C15 C11 O9 171.5(4) . . . . ?
C18 C17 C12 O12 -1.5(4) . . . . ?
C18 C17 C12 O11 177.1(3) . . . . ?
C18 C17 C16 C15 0.1(5) . . . . ?
C18 C13 C10 O7 -17.3(5) . . . . ?
C18 C13 C10 O8 160.2(4) . . . . ?
C23 C22 C27 C26 1.6(4) . . . . ?
C23 C22 C19 O14 179.2(3) . . . . ?
C23 C22 C19 O13 1.2(5) . . . . ?
C23 C24 C20 O15 8.4(5) . . . . ?
C23 C24 C20 O16 -171.4(4) . . . . ?
C15 C14 C13 C18 -0.3(5) . . . . ?
C15 C14 C13 C10 178.4(3) . . . . ?
C19 C22 C27 C26 179.8(3) . . . . ?
C19 C22 C23 C24 -178.7(3) . . . . ?
C4 C9 C8 C7 0.2(5) . . . . ?
C4 C9 C8 C3 178.6(3) . . . . ?
C25 C24 C20 O15 -172.7(3) . . . . ?
C25 C24 C20 O16 7.5(6) . . . . ?
C25 C26 C21 O18 -164.0(3) . . . . ?
C25 C26 C21 O17 18.8(5) . . . . ?
C24 C25 C26 C27 0.3(5) . . . . ?
C24 C25 C26 C21 -178.7(3) . . . . ?
C26 C25 C24 C23 0.8(5) . . . . ?
C26 C25 C24 C20 -178.1(3) . . . . ?
C14 C15 C11 O10 173.2(3) . . . . ?
C14 C15 C11 O9 -7.4(6) . . . . ?
C14 C13 C10 O7 164.0(3) . . . . ?
C14 C13 C10 O8 -18.5(5) . . . . ?
C34 C35 C30 O21 -172.5(3) . . . . ?
C34 C35 C30 O22 7.6(6) . . . . ?
C34 C33 C29 O23 -163.7(3) . . . . ?
C34 C33 C29 O24 18.4(5) . . . . ?
C28 C31 C36 C35 -178.4(3) . . . . ?
C28 C31 C32 C33 179.6(3) . . . . ?
C3 C8 C7 C6 -179.6(3) . . . . ?
C5 C6 C2 O2 164.1(3) . . . . ?
C5 C6 C2 O1 -17.8(5) . . . . ?
C5 C4 C1 O4 172.4(3) . . . . ?
C5 C4 C1 O3 -7.2(6) . . . . ?
C29 C33 C34 C35 -178.8(3) . . . . ?
C2 C6 C5 C4 178.7(3) . . . . ?
C11 C15 C14 C13 178.1(3) . . . . ?
C30 C35 C34 C33 -178.2(3) . . . . ?
C1 C4 C5 C6 177.7(3) . . . . ?
N11 C51 C52 N12 5.4(7) . . . . ?
C47 N10 C46 C45 5.1(6) . . . . ?
C47 N9 C45 C46 5.1(7) . . . . ?
C50 N12 C52 C51 -4.6(6) . . . . ?
C50 N11 C51 C52 -4.1(7) . . . . ?
C42 N8 C44 C43 -4.7(6) . . . . ?
C42 N7 C43 C44 -4.4(7) . . . . ?
C39 N6 C37 C38 4.7(6) . . . . ?
C39 N5 C38 C37 4.5(7) . . . . ?
C46 N10 C47 N9 -2.2(6) . . . . ?
C46 N10 C47 C48 175.9(6) . . . . ?
C37 N6 C39 N5 -2.1(6) . . . . ?
C37 N6 C39 C40 176.0(6) . . . . ?
C38 N5 C39 N6 -1.6(6) . . . . ?
C38 N5 C39 C40 -179.8(6) . . . . ?
C51 N11 C50 N12 1.3(7) . . . . ?
C51 N11 C50 C49 -179.9(6) . . . . ?
C45 N9 C47 N10 -1.9(7) . . . . ?
C45 N9 C47 C48 179.9(6) . . . . ?
C44 N8 C42 N7 2.3(6) . . . . ?
C44 N8 C42 C41 -177.2(6) . . . . ?
C43 N7 C42 N8 1.4(7) . . . . ?
C43 N7 C42 C41 -179.1(6) . . . . ?
C52 N12 C50 N11 2.2(6) . . . . ?
C52 N12 C50 C49 -176.6(6) . . . . ?
N2 C56 C55 N1 6(3) . . . . ?
N4 C58 C57 N3 -7(3) . . . . ?
C56 N2 C54 N1 1.4(14) . . . . ?
C56 N2 C54 C53 -176.8(15) . . . . ?
C58 N4 C59 N3 -2.4(14) . . . . ?
C58 N4 C59 C60 175.4(15) . . . . ?
C55 N1 C54 N2 2.7(15) . . . . ?
C55 N1 C54 C53 -179.0(15) . . . . ?
C57 N3 C59 N4 -2.0(14) . . . . ?
C57 N3 C59 C60 -179.8(16) . . . . ?
C54 N2 C56 C55 -5(2) . . . . ?
C54 N1 C55 C56 -6(3) . . . . ?
C59 N3 C57 C58 6(2) . . . . ?
C59 N4 C58 C57 6(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.058 -0.842 -0.547 1973.0 504.3 ?
2 0.367 0.100 0.463 7.1 0.0 ?
3 0.633 0.900 0.537 7.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
